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 1wlp_1_B DATA FIRST_RESID 149 DATA SEQUENCE GSDITGPIIL QTYRAIADYE KTSGSEMALS TGDVVEVVEK SESGWWFCQM DATA SEQUENCE KAKRGWIPAS FLEPLDSPDE TEDPEPNYAG EPYVAIKAYT AVEGDEVSLL DATA SEQUENCE EGEAVEVIHK LLDGWWVIRK DDVTGYFPSM YLQKSGQD 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 149 G HA2 0.000 nan 3.960 nan 0.000 0.244 149 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 149 G C 0.000 174.901 174.900 0.001 0.000 0.946 149 G CA 0.000 45.101 45.100 0.001 0.000 0.502 150 S N 1.657 117.357 115.700 0.001 0.000 2.446 150 S HA 0.190 4.661 4.470 0.001 0.000 0.230 150 S C -1.303 173.298 174.600 0.000 0.000 1.051 150 S CA -0.400 57.801 58.200 0.001 0.000 1.113 150 S CB 0.837 64.037 63.200 0.000 0.000 1.184 150 S HN -0.388 7.923 8.310 0.001 0.000 0.435 151 D N 3.774 124.174 120.400 0.001 0.000 2.451 151 D HA 0.187 4.828 4.640 0.000 0.000 0.259 151 D C 0.127 176.427 176.300 0.000 0.000 1.201 151 D CA -0.447 53.553 54.000 0.000 0.000 1.028 151 D CB 0.816 41.617 40.800 0.001 0.000 1.095 151 D HN -0.210 8.161 8.370 0.001 0.000 0.539 152 I N 0.220 120.790 120.570 0.000 0.000 2.836 152 I HA -0.078 4.092 4.170 -0.000 0.000 0.285 152 I C -0.347 175.770 176.117 0.000 0.000 1.174 152 I CA -0.185 61.115 61.300 0.000 0.000 1.405 152 I CB 1.391 39.391 38.000 0.000 0.000 1.385 152 I HN -0.051 8.159 8.210 0.000 0.000 0.594 153 T N 6.489 121.043 114.554 -0.000 0.000 2.928 153 T HA -0.095 4.255 4.350 0.000 0.000 0.305 153 T C -0.782 173.918 174.700 0.001 0.000 1.035 153 T CA 1.417 63.517 62.100 0.000 0.000 1.145 153 T CB 0.168 69.036 68.868 -0.000 0.000 0.963 153 T HN 0.124 8.364 8.240 -0.000 0.000 0.545 154 G N 6.600 115.400 108.800 0.001 0.000 2.467 154 G HA2 -0.094 3.867 3.960 0.001 0.000 0.103 154 G HA3 -0.094 3.867 3.960 0.001 0.000 0.103 154 G C -1.967 172.934 174.900 0.002 0.000 1.456 154 G CA 0.295 45.396 45.100 0.001 0.000 1.071 154 G HN 0.103 8.393 8.290 0.001 0.000 0.307 155 P HA 0.039 4.459 4.420 0.002 0.000 0.247 155 P C -1.223 176.078 177.300 0.002 0.000 1.225 155 P CA 0.676 63.776 63.100 0.001 0.000 0.768 155 P CB 0.168 31.869 31.700 0.001 0.000 1.020 156 I N 0.748 121.319 120.570 0.002 0.000 2.313 156 I HA 0.081 4.252 4.170 0.003 0.000 0.286 156 I C -0.849 175.269 176.117 0.003 0.000 1.091 156 I CA -0.093 61.208 61.300 0.002 0.000 1.216 156 I CB -0.537 37.464 38.000 0.002 0.000 1.434 156 I HN -0.415 7.686 8.210 0.002 0.110 0.487 157 I N 5.906 126.478 120.570 0.003 0.000 2.954 157 I HA 0.163 4.336 4.170 0.005 0.000 0.312 157 I C -0.435 175.685 176.117 0.005 0.000 1.391 157 I CA -0.016 61.287 61.300 0.004 0.000 0.906 157 I CB 0.360 38.362 38.000 0.003 0.000 2.079 157 I HN 0.129 8.341 8.210 0.003 0.000 0.618 158 L N 2.045 123.273 121.223 0.009 0.000 2.304 158 L HA 0.357 4.701 4.340 0.007 0.000 0.268 158 L C -0.584 176.306 176.870 0.033 0.000 1.010 158 L CA -1.158 53.690 54.840 0.014 0.000 0.813 158 L CB 2.344 44.411 42.059 0.015 0.000 1.315 158 L HN -0.462 7.774 8.230 0.009 0.000 0.445 159 Q N 0.656 120.490 119.800 0.056 0.000 2.509 159 Q HA 0.223 4.635 4.340 0.120 0.000 0.230 159 Q C -1.196 174.952 176.000 0.248 0.000 1.089 159 Q CA -1.016 54.875 55.803 0.147 0.000 0.901 159 Q CB 0.170 28.989 28.738 0.136 0.000 1.208 159 Q HN 0.492 8.782 8.270 0.033 0.000 0.529 160 T N 1.315 115.950 114.554 0.134 0.000 2.832 160 T HA 0.161 4.774 4.350 0.171 -0.160 0.296 160 T C -0.864 173.883 174.700 0.079 0.000 0.968 160 T CA -0.294 61.879 62.100 0.121 0.000 1.107 160 T CB 0.915 69.798 68.868 0.025 0.000 0.916 160 T HN -0.094 8.177 8.240 0.052 0.000 0.517 161 Y N 2.607 122.953 120.300 0.077 0.000 2.553 161 Y HA 0.134 4.857 4.550 0.105 -0.110 0.347 161 Y C -2.220 173.729 175.900 0.082 0.000 1.019 161 Y CA -0.561 57.605 58.100 0.110 0.000 1.032 161 Y CB 4.993 43.569 38.460 0.194 0.000 1.284 161 Y HN 0.149 8.609 8.280 0.300 0.000 0.466 162 R N 1.788 122.406 120.500 0.196 0.000 2.562 162 R HA 0.756 5.332 4.340 0.117 -0.165 0.298 162 R C -1.847 174.532 176.300 0.132 0.000 0.961 162 R CA -2.509 53.666 56.100 0.125 0.000 0.881 162 R CB 4.298 34.636 30.300 0.063 0.000 1.159 162 R HN 0.611 8.918 8.270 0.184 0.074 0.450 163 A N 3.882 126.762 122.820 0.100 0.000 2.271 163 A HA 0.268 4.649 4.320 0.103 0.000 0.288 163 A C -0.625 176.988 177.584 0.047 0.000 1.094 163 A CA -1.463 50.622 52.037 0.079 0.000 0.828 163 A CB 2.025 21.061 19.000 0.059 0.000 1.091 163 A HN 0.223 8.425 8.150 0.087 0.000 0.493 164 I N -7.189 113.399 120.570 0.031 0.000 4.453 164 I HA 0.292 4.469 4.170 0.010 0.000 0.342 164 I C -1.461 174.635 176.117 -0.035 0.000 1.341 164 I CA 0.164 61.473 61.300 0.015 0.000 1.217 164 I CB 0.886 38.913 38.000 0.044 0.000 1.545 164 I HN -0.008 8.221 8.210 0.031 0.000 0.557 165 A N 0.300 123.047 122.820 -0.123 0.000 2.572 165 A HA 0.145 4.357 4.320 -0.180 0.000 0.295 165 A C -2.288 175.113 177.584 -0.305 0.000 1.072 165 A CA -0.968 50.898 52.037 -0.285 0.000 0.691 165 A CB 2.863 21.496 19.000 -0.611 0.000 1.291 165 A HN -0.748 7.341 8.150 -0.101 0.000 0.404 166 D N 1.935 122.184 120.400 -0.253 0.000 2.402 166 D HA -0.039 4.702 4.640 -0.106 -0.164 0.235 166 D C -1.290 174.907 176.300 -0.172 0.000 1.226 166 D CA 0.249 54.153 54.000 -0.159 0.000 0.918 166 D CB -0.017 40.721 40.800 -0.104 0.000 1.043 166 D HN -0.018 8.213 8.370 -0.231 0.000 0.506 167 Y N 7.251 127.398 120.300 -0.254 0.000 2.356 167 Y HA 0.188 4.644 4.550 -0.156 0.000 0.334 167 Y C -2.400 173.488 175.900 -0.020 0.000 0.958 167 Y CA -0.739 57.269 58.100 -0.155 0.000 1.196 167 Y CB 1.974 40.361 38.460 -0.121 0.000 1.137 167 Y HN 0.033 8.314 8.280 0.002 0.000 0.485 168 E N 9.379 129.287 120.200 -0.487 0.000 2.079 168 E HA 0.055 4.213 4.350 -0.319 0.000 0.252 168 E C -1.076 175.166 176.600 -0.595 0.000 0.992 168 E CA -1.044 55.104 56.400 -0.420 0.000 0.829 168 E CB -0.215 29.365 29.700 -0.200 0.000 1.158 168 E HN 0.416 8.566 8.360 -0.350 0.000 0.435 169 K N 2.418 122.350 120.400 -0.780 0.000 2.326 169 K HA -0.392 3.782 4.320 -0.243 0.000 0.145 169 K C -0.646 175.762 176.600 -0.319 0.000 1.453 169 K CA 2.292 58.321 56.287 -0.430 0.000 0.694 169 K CB -0.442 31.983 32.500 -0.125 0.000 0.547 169 K HN 0.132 7.961 8.250 -0.703 0.000 0.982 170 T N -2.914 111.623 114.554 -0.029 0.000 3.694 170 T HA 0.009 4.379 4.350 0.033 0.000 0.309 170 T C -1.275 173.462 174.700 0.061 0.000 0.869 170 T CA 0.886 63.030 62.100 0.074 0.000 1.060 170 T CB 1.496 70.525 68.868 0.268 0.000 1.119 170 T HN -0.104 8.200 8.240 -0.013 -0.073 0.576 171 S N 0.933 116.660 115.700 0.046 0.000 3.081 171 S HA 0.346 4.832 4.470 0.026 0.000 0.316 171 S C 0.465 175.068 174.600 0.006 0.000 1.089 171 S CA -1.204 57.010 58.200 0.022 0.000 0.897 171 S CB 1.734 64.942 63.200 0.013 0.000 1.358 171 S HN -0.064 8.598 8.310 0.050 -0.323 0.678 172 G N 0.742 109.541 108.800 -0.001 0.000 3.471 172 G HA2 0.109 4.073 3.960 0.006 0.000 0.254 172 G HA3 0.109 4.070 3.960 0.002 0.000 0.254 172 G C -1.498 173.406 174.900 0.008 0.000 1.199 172 G CA 0.138 45.240 45.100 0.003 0.000 1.683 172 G HN 0.446 8.733 8.290 -0.004 0.000 0.625 173 S N -0.414 115.293 115.700 0.012 0.000 2.979 173 S HA -0.020 4.492 4.470 0.071 0.000 0.302 173 S C -1.774 172.868 174.600 0.070 0.000 1.250 173 S CA -0.802 57.425 58.200 0.045 0.000 1.148 173 S CB 1.277 64.486 63.200 0.015 0.000 1.409 173 S HN -0.538 7.679 8.310 0.008 0.098 0.517 174 E N -1.875 118.406 120.200 0.135 0.000 4.788 174 E HA -0.295 4.408 4.350 0.317 -0.164 0.194 174 E C -0.609 176.098 176.600 0.178 0.000 1.477 174 E CA 1.778 58.298 56.400 0.201 0.000 2.443 174 E CB -0.162 29.658 29.700 0.200 0.000 2.075 174 E HN 0.075 8.560 8.360 0.209 0.000 0.466 175 M N -4.369 115.378 119.600 0.245 0.000 2.622 175 M HA 0.404 4.934 4.480 0.083 0.000 0.276 175 M C -1.615 174.800 176.300 0.191 0.000 1.265 175 M CA -1.317 54.073 55.300 0.150 0.000 0.850 175 M CB 3.407 36.051 32.600 0.074 0.000 1.720 175 M HN -0.103 8.438 8.290 0.419 0.000 0.465 176 A N 0.681 123.551 122.820 0.083 0.000 2.401 176 A HA 0.135 4.558 4.320 -0.015 -0.112 0.259 176 A C -1.392 176.262 177.584 0.117 0.000 1.103 176 A CA -0.364 51.703 52.037 0.048 0.000 0.789 176 A CB 0.632 19.629 19.000 -0.004 0.000 1.035 176 A HN 0.126 8.306 8.150 0.050 0.000 0.491 177 L N 3.219 124.534 121.223 0.154 0.000 2.381 177 L HA 0.423 4.832 4.340 0.115 0.000 0.274 177 L C -1.357 175.546 176.870 0.056 0.000 0.988 177 L CA -0.464 54.465 54.840 0.148 0.000 0.824 177 L CB 4.145 46.357 42.059 0.255 0.000 1.263 177 L HN 0.713 8.909 8.230 0.115 0.102 0.410 178 S N 3.887 119.605 115.700 0.030 0.000 2.478 178 S HA 0.394 4.854 4.470 -0.017 0.000 0.312 178 S C -0.314 174.286 174.600 -0.001 0.000 1.094 178 S CA -1.525 56.675 58.200 0.000 0.000 1.081 178 S CB 1.592 64.791 63.200 -0.001 0.000 1.007 178 S HN 0.250 8.584 8.310 0.041 0.000 0.475 179 T N 9.053 123.594 114.554 -0.021 0.000 2.819 179 T HA -0.556 3.786 4.350 -0.013 0.000 0.282 179 T C 0.668 175.368 174.700 -0.000 0.000 1.013 179 T CA 3.178 65.268 62.100 -0.016 0.000 1.159 179 T CB -0.320 68.530 68.868 -0.029 0.000 1.007 179 T HN 0.610 8.827 8.240 -0.038 0.000 0.514 180 G N 7.367 116.174 108.800 0.011 0.000 2.232 180 G HA2 -0.425 3.544 3.960 0.016 0.000 0.226 180 G HA3 -0.425 3.540 3.960 0.009 0.000 0.226 180 G C -0.578 174.335 174.900 0.022 0.000 0.996 180 G CA -0.318 44.791 45.100 0.015 0.000 0.626 180 G HN 0.048 8.348 8.290 0.017 0.000 0.509 181 D N 1.961 122.377 120.400 0.027 0.000 2.339 181 D HA 0.136 4.792 4.640 0.027 0.000 0.245 181 D C -1.338 174.993 176.300 0.052 0.000 1.115 181 D CA 0.726 54.746 54.000 0.034 0.000 0.917 181 D CB 2.333 43.153 40.800 0.033 0.000 1.192 181 D HN -0.207 8.098 8.370 0.024 0.079 0.428 182 V N 1.413 121.358 119.914 0.051 0.000 2.628 182 V HA 0.860 5.233 4.120 0.095 -0.196 0.306 182 V C -1.773 174.365 176.094 0.074 0.000 1.045 182 V CA -2.413 59.930 62.300 0.071 0.000 0.905 182 V CB 2.834 34.690 31.823 0.054 0.000 0.997 182 V HN -0.045 8.168 8.190 0.039 0.000 0.436 183 V N 1.616 121.597 119.914 0.113 0.000 2.540 183 V HA 0.480 4.628 4.120 0.047 0.000 0.302 183 V C -1.783 174.374 176.094 0.105 0.000 1.035 183 V CA -2.910 59.443 62.300 0.088 0.000 0.873 183 V CB 2.223 34.100 31.823 0.091 0.000 0.992 183 V HN 0.606 8.893 8.190 0.161 0.000 0.428 184 E N 6.197 126.424 120.200 0.045 0.000 2.026 184 E HA 0.270 4.825 4.350 0.086 -0.154 0.253 184 E C 0.209 176.807 176.600 -0.003 0.000 1.056 184 E CA -1.577 54.847 56.400 0.040 0.000 0.927 184 E CB -0.203 29.507 29.700 0.017 0.000 1.172 184 E HN -0.165 8.203 8.360 0.013 0.000 0.445 185 V N 4.585 124.497 119.914 -0.004 0.000 2.742 185 V HA -0.435 3.744 4.120 -0.117 -0.129 0.302 185 V C 0.030 176.074 176.094 -0.084 0.000 1.133 185 V CA 2.286 64.525 62.300 -0.102 0.000 1.284 185 V CB -0.682 30.988 31.823 -0.255 0.000 0.850 185 V HN 0.060 8.292 8.190 0.069 0.000 0.494 186 V N 6.184 126.060 119.914 -0.064 0.000 2.788 186 V HA 0.190 4.301 4.120 -0.017 0.000 0.241 186 V C -0.036 176.052 176.094 -0.010 0.000 1.083 186 V CA 0.396 62.696 62.300 0.001 0.000 1.103 186 V CB 1.265 33.143 31.823 0.093 0.000 0.800 186 V HN 0.649 8.673 8.190 -0.080 0.118 0.476 187 E N -1.198 119.001 120.200 -0.002 0.000 2.356 187 E HA 0.378 4.681 4.350 -0.077 0.000 0.275 187 E C -2.299 174.239 176.600 -0.103 0.000 0.904 187 E CA -0.858 55.509 56.400 -0.055 0.000 0.757 187 E CB 4.541 34.194 29.700 -0.079 0.000 1.232 187 E HN -0.402 7.987 8.360 0.049 0.000 0.442 188 K N 0.949 121.279 120.400 -0.117 0.000 2.482 188 K HA 0.336 4.619 4.320 -0.061 0.000 0.257 188 K C -1.080 175.602 176.600 0.137 0.000 0.969 188 K CA -1.229 54.962 56.287 -0.160 0.000 0.842 188 K CB 2.834 34.924 32.500 -0.683 0.000 1.359 188 K HN 0.318 8.520 8.250 -0.081 0.000 0.441 189 S N -0.625 115.294 115.700 0.365 0.000 2.998 189 S HA 0.295 4.907 4.470 0.237 0.000 0.323 189 S C -1.203 173.615 174.600 0.363 0.000 1.141 189 S CA -1.557 56.844 58.200 0.334 0.000 0.873 189 S CB 1.142 64.543 63.200 0.335 0.000 1.315 189 S HN 0.340 8.995 8.310 0.575 0.000 0.637 190 E N -0.922 119.434 120.200 0.259 0.000 2.490 190 E HA 0.102 4.632 4.350 0.299 0.000 0.209 190 E C 0.454 177.104 176.600 0.083 0.000 0.971 190 E CA 0.224 56.769 56.400 0.243 0.000 0.988 190 E CB 0.969 30.841 29.700 0.286 0.000 1.029 190 E HN 0.404 8.889 8.360 0.208 0.000 0.496 191 S N -2.141 113.580 115.700 0.034 0.000 2.537 191 S HA -0.160 4.150 4.470 -0.266 0.000 0.240 191 S C 0.368 174.860 174.600 -0.181 0.000 0.981 191 S CA 0.852 58.986 58.200 -0.110 0.000 0.948 191 S CB 0.125 63.314 63.200 -0.018 0.000 0.759 191 S HN -0.106 8.272 8.310 0.114 0.000 0.531 192 G N -0.353 108.387 108.800 -0.101 0.000 2.194 192 G HA2 -0.272 3.820 3.960 -0.257 0.000 0.236 192 G HA3 -0.272 3.481 3.960 -0.417 -0.043 0.236 192 G C -1.981 172.716 174.900 -0.338 0.000 0.987 192 G CA 0.190 45.119 45.100 -0.286 0.000 0.635 192 G HN 0.061 8.293 8.290 0.050 0.088 0.520 193 W N 0.098 121.417 121.300 0.031 0.000 2.391 193 W HA 0.198 4.944 4.660 0.142 0.000 0.311 193 W C -1.302 175.649 176.519 0.719 0.000 1.087 193 W CA -0.714 56.757 57.345 0.210 0.000 1.209 193 W CB 1.224 30.656 29.460 -0.047 0.000 1.273 193 W HN -1.026 7.194 8.180 0.203 0.082 0.482 194 W N 2.035 123.776 121.300 0.734 0.000 2.627 194 W HA 0.224 5.185 4.660 0.503 0.000 0.339 194 W C -1.642 175.074 176.519 0.328 0.000 1.058 194 W CA -2.424 55.207 57.345 0.475 0.000 1.223 194 W CB 2.916 32.455 29.460 0.132 0.000 1.389 194 W HN 0.521 9.244 8.180 0.906 0.000 0.541 195 F N 3.509 123.396 119.950 -0.106 0.000 2.385 195 F HA 0.918 5.305 4.527 -0.684 -0.271 0.360 195 F C -1.073 174.564 175.800 -0.271 0.000 1.122 195 F CA -1.567 56.087 58.000 -0.575 0.000 1.090 195 F CB 2.481 40.889 39.000 -0.986 0.000 1.150 195 F HN 0.570 8.982 8.300 0.186 0.000 0.472 196 C N 6.758 125.751 119.300 -0.512 0.000 2.797 196 C HA 0.337 4.763 4.460 -0.216 -0.095 0.306 196 C C -2.174 172.587 174.990 -0.381 0.000 1.207 196 C CA -2.497 56.342 59.018 -0.300 0.000 1.507 196 C CB 4.066 31.747 27.740 -0.098 0.000 2.028 196 C HN 0.556 8.351 8.230 -0.725 0.000 0.475 197 Q N 2.649 122.314 119.800 -0.226 0.000 2.271 197 Q HA 0.218 4.409 4.340 -0.248 0.000 0.258 197 Q C -1.680 174.265 176.000 -0.093 0.000 0.936 197 Q CA -0.970 54.726 55.803 -0.179 0.000 0.909 197 Q CB 2.151 30.820 28.738 -0.115 0.000 1.253 197 Q HN 0.079 8.258 8.270 -0.152 0.000 0.440 198 M N 5.212 124.763 119.600 -0.082 0.000 2.613 198 M HA 0.239 4.705 4.480 -0.023 0.000 0.301 198 M C 0.206 176.489 176.300 -0.028 0.000 1.205 198 M CA -0.464 54.813 55.300 -0.039 0.000 0.950 198 M CB 2.748 35.331 32.600 -0.029 0.000 1.585 198 M HN -0.117 7.997 8.290 -0.109 0.111 0.490 199 K N 0.533 120.925 120.400 -0.014 0.000 2.242 199 K HA -0.292 4.022 4.320 -0.009 0.000 0.206 199 K C 0.530 177.122 176.600 -0.013 0.000 1.045 199 K CA 2.409 58.690 56.287 -0.010 0.000 0.930 199 K CB -1.054 31.444 32.500 -0.004 0.000 0.726 199 K HN 0.467 8.712 8.250 -0.007 0.000 0.462 200 A N -1.989 120.821 122.820 -0.016 0.000 2.265 200 A HA 0.119 4.432 4.320 -0.012 0.000 0.226 200 A C -0.209 177.361 177.584 -0.024 0.000 1.937 200 A CA 1.121 53.148 52.037 -0.016 0.000 0.771 200 A CB 0.660 19.652 19.000 -0.012 0.000 1.421 200 A HN -0.297 7.791 8.150 -0.018 0.051 0.570 201 K N -1.872 118.507 120.400 -0.034 0.000 2.395 201 K HA 0.217 4.510 4.320 -0.044 0.000 0.245 201 K C -0.808 175.732 176.600 -0.099 0.000 1.017 201 K CA -1.182 55.075 56.287 -0.050 0.000 0.852 201 K CB 2.411 34.891 32.500 -0.034 0.000 1.311 201 K HN -0.118 8.114 8.250 -0.031 0.000 0.452 202 R N -1.847 118.557 120.500 -0.159 0.000 3.024 202 R HA 0.734 4.978 4.340 -0.294 -0.080 0.224 202 R C -0.789 175.262 176.300 -0.414 0.000 1.490 202 R CA -1.656 54.237 56.100 -0.345 0.000 1.057 202 R CB 2.026 32.019 30.300 -0.511 0.000 1.723 202 R HN 0.095 8.293 8.270 -0.119 0.000 0.520 203 G N -2.723 105.561 108.800 -0.861 0.000 2.373 203 G HA2 -0.046 3.633 3.960 -0.468 0.000 0.250 203 G HA3 -0.046 3.789 3.960 -0.208 0.000 0.250 203 G C -3.661 170.842 174.900 -0.663 0.000 1.304 203 G CA -0.194 44.541 45.100 -0.608 0.000 0.948 203 G HN -0.433 7.063 8.290 -1.324 0.000 0.474 204 W N -0.180 121.138 121.300 0.031 0.000 2.475 204 W HA 0.834 5.918 4.660 0.283 -0.254 0.317 204 W C -0.632 176.087 176.519 0.334 0.000 1.046 204 W CA -1.194 56.267 57.345 0.194 0.000 1.215 204 W CB 1.967 31.431 29.460 0.006 0.000 1.335 204 W HN 0.006 8.214 8.180 0.228 0.108 0.471 205 I N -3.619 117.347 120.570 0.661 0.000 2.828 205 I HA 0.599 5.072 4.170 0.506 0.000 0.302 205 I C -2.506 173.773 176.117 0.269 0.000 1.101 205 I CA -3.987 57.587 61.300 0.456 0.000 1.031 205 I CB 2.254 40.396 38.000 0.236 0.000 1.231 205 I HN 0.921 9.529 8.210 0.662 0.000 0.427 206 P HA 0.184 4.143 4.420 -0.767 0.000 0.276 206 P C -0.289 176.789 177.300 -0.371 0.000 1.264 206 P CA -0.564 62.235 63.100 -0.501 0.000 0.769 206 P CB -0.556 30.805 31.700 -0.564 0.000 0.840 207 A N 7.566 130.046 122.820 -0.567 0.000 1.908 207 A HA -0.356 3.526 4.320 -0.730 0.000 0.218 207 A C 0.380 177.672 177.584 -0.488 0.000 1.181 207 A CA 2.863 54.429 52.037 -0.786 0.000 0.627 207 A CB -0.069 18.065 19.000 -1.444 0.000 0.818 207 A HN -0.423 7.348 8.150 -0.632 0.000 0.445 208 S N -1.917 113.511 115.700 -0.454 0.000 2.359 208 S HA -0.350 3.947 4.470 -0.289 0.000 0.223 208 S C 1.259 175.726 174.600 -0.222 0.000 1.039 208 S CA 2.721 60.708 58.200 -0.356 0.000 1.042 208 S CB 0.207 63.129 63.200 -0.464 0.000 0.915 208 S HN 0.052 8.045 8.310 -0.528 0.000 0.439 209 F N -0.050 119.755 119.950 -0.241 0.000 2.269 209 F HA -0.123 4.327 4.527 -0.128 0.000 0.301 209 F C -0.091 175.651 175.800 -0.096 0.000 1.082 209 F CA 0.893 58.798 58.000 -0.160 0.000 1.360 209 F CB 0.097 38.991 39.000 -0.177 0.000 1.041 209 F HN -0.542 7.580 8.300 -0.296 0.000 0.512 210 L N -3.131 118.134 121.223 0.071 0.000 2.472 210 L HA -0.268 4.151 4.340 0.132 0.000 0.260 210 L C -1.218 175.732 176.870 0.133 0.000 1.209 210 L CA 0.444 55.344 54.840 0.100 0.000 0.817 210 L CB 0.863 42.961 42.059 0.063 0.000 1.106 210 L HN -0.679 7.383 8.230 -0.038 0.145 0.479 211 E N 0.367 120.694 120.200 0.212 0.000 2.378 211 E HA 0.370 4.820 4.350 0.168 0.000 0.282 211 E C -2.478 174.223 176.600 0.169 0.000 0.910 211 E CA -3.398 53.106 56.400 0.174 0.000 0.816 211 E CB 2.054 31.812 29.700 0.096 0.000 1.359 211 E HN 0.555 8.971 8.360 0.247 0.092 0.397 212 P HA -0.233 3.565 4.420 -1.037 0.000 0.258 212 P C -1.042 176.145 177.300 -0.188 0.000 1.136 212 P CA 1.180 64.085 63.100 -0.325 0.000 0.761 212 P CB 0.191 31.747 31.700 -0.240 0.000 0.724 213 L N 4.504 125.594 121.223 -0.221 0.000 2.307 213 L HA 0.030 4.342 4.340 -0.046 0.000 0.211 213 L C 0.561 177.370 176.870 -0.101 0.000 1.099 213 L CA 1.118 55.903 54.840 -0.092 0.000 0.816 213 L CB 1.285 43.325 42.059 -0.032 0.000 0.952 213 L HN -0.210 7.795 8.230 -0.375 0.000 0.455 214 D N -5.548 114.756 120.400 -0.161 0.000 3.042 214 D HA -0.044 4.544 4.640 -0.088 0.000 0.512 214 D C -1.423 174.802 176.300 -0.126 0.000 0.886 214 D CA 0.412 54.346 54.000 -0.108 0.000 1.043 214 D CB 1.546 42.309 40.800 -0.062 0.000 1.677 214 D HN -0.601 7.607 8.370 -0.271 0.000 0.301 215 S N 2.785 118.352 115.700 -0.222 0.000 2.811 215 S HA -0.074 4.340 4.470 -0.093 0.000 0.325 215 S C 0.148 174.695 174.600 -0.088 0.000 1.224 215 S CA 0.109 58.206 58.200 -0.171 0.000 1.125 215 S CB 0.663 63.672 63.200 -0.317 0.000 0.867 215 S HN -0.699 7.407 8.310 -0.340 0.000 0.512 216 P HA -0.118 4.293 4.420 -0.016 0.000 0.218 216 P C -0.417 176.890 177.300 0.011 0.000 1.146 216 P CA 1.606 64.700 63.100 -0.011 0.000 0.813 216 P CB 0.248 31.947 31.700 -0.002 0.000 0.778 217 D N -3.184 117.234 120.400 0.030 0.000 2.123 217 D HA -0.109 4.566 4.640 0.059 0.000 0.200 217 D C 0.236 176.593 176.300 0.095 0.000 0.976 217 D CA 1.576 55.618 54.000 0.070 0.000 0.831 217 D CB 0.320 41.180 40.800 0.100 0.000 0.974 217 D HN -0.541 7.802 8.370 0.023 0.041 0.469 218 E N -4.004 116.248 120.200 0.086 0.000 2.513 218 E HA -0.377 3.994 4.350 0.034 0.000 0.257 218 E C -1.306 175.438 176.600 0.239 0.000 1.098 218 E CA 0.626 57.088 56.400 0.103 0.000 0.752 218 E CB -1.638 28.097 29.700 0.058 0.000 1.324 218 E HN -0.277 8.018 8.360 0.039 0.088 0.403 219 T N -5.106 109.683 114.554 0.392 0.000 0.541 219 T HA -0.357 4.326 4.350 0.555 0.000 0.774 219 T C -0.793 174.074 174.700 0.280 0.000 0.992 219 T CA 1.636 64.014 62.100 0.463 0.000 4.077 219 T CB 0.243 69.413 68.868 0.504 0.000 2.303 219 T HN -0.660 7.811 8.240 0.411 0.016 0.398 220 E N 1.918 122.284 120.200 0.277 0.000 2.481 220 E HA -0.239 4.205 4.350 0.157 0.000 0.263 220 E C -0.840 175.851 176.600 0.151 0.000 0.992 220 E CA 1.102 57.615 56.400 0.189 0.000 0.938 220 E CB 0.684 30.501 29.700 0.194 0.000 0.933 220 E HN 0.197 8.776 8.360 0.365 0.000 0.453 221 D N 2.219 122.687 120.400 0.114 0.000 2.485 221 D HA 0.275 4.975 4.640 0.101 0.000 0.256 221 D C -1.283 175.065 176.300 0.080 0.000 1.141 221 D CA -2.149 51.907 54.000 0.093 0.000 0.942 221 D CB -0.377 40.468 40.800 0.074 0.000 1.003 221 D HN 0.030 8.463 8.370 0.105 0.000 0.507 222 P HA 0.275 4.730 4.420 0.059 0.000 0.286 222 P C -1.345 175.995 177.300 0.067 0.000 1.293 222 P CA -0.791 62.359 63.100 0.082 0.000 0.770 222 P CB 1.154 32.913 31.700 0.098 0.000 1.206 223 E N -1.160 119.056 120.200 0.026 0.000 2.220 223 E HA 0.230 4.540 4.350 -0.068 0.000 0.256 223 E C -2.302 174.198 176.600 -0.168 0.000 0.881 223 E CA -2.473 53.893 56.400 -0.057 0.000 0.766 223 E CB 1.162 30.837 29.700 -0.041 0.000 1.187 223 E HN 0.165 8.542 8.360 0.029 0.000 0.419 224 P HA -0.069 3.866 4.420 -0.809 0.000 0.266 224 P C -1.626 175.473 177.300 -0.336 0.000 1.419 224 P CA -0.008 62.646 63.100 -0.743 0.000 1.112 224 P CB -0.702 30.340 31.700 -1.097 0.000 1.438 225 N N 2.839 121.422 118.700 -0.194 0.000 2.408 225 N HA 0.118 4.812 4.740 -0.077 0.000 0.280 225 N C -0.168 175.327 175.510 -0.026 0.000 1.002 225 N CA -0.755 52.245 53.050 -0.085 0.000 0.907 225 N CB 2.083 40.545 38.487 -0.042 0.000 1.161 225 N HN -0.417 7.862 8.380 -0.169 0.000 0.488 226 Y N 6.003 126.253 120.300 -0.083 0.000 2.483 226 Y HA -0.337 4.170 4.550 -0.070 0.000 0.291 226 Y C 0.622 176.493 175.900 -0.049 0.000 1.143 226 Y CA 1.480 59.541 58.100 -0.064 0.000 1.289 226 Y CB 0.066 38.495 38.460 -0.053 0.000 0.983 226 Y HN 0.639 8.981 8.280 0.105 0.000 0.556 227 A N -2.061 120.839 122.820 0.134 0.000 1.858 227 A HA -0.180 4.171 4.320 0.052 0.000 0.216 227 A C 0.128 177.747 177.584 0.058 0.000 1.190 227 A CA 0.787 52.864 52.037 0.066 0.000 0.617 227 A CB -0.228 18.791 19.000 0.032 0.000 0.827 227 A HN -0.174 7.980 8.150 0.101 0.057 0.443 228 G N -1.791 107.027 108.800 0.031 0.000 2.791 228 G HA2 -0.321 3.619 3.960 -0.033 0.000 0.256 228 G HA3 -0.321 3.936 3.960 -0.003 -0.299 0.256 228 G C -1.305 173.619 174.900 0.041 0.000 1.380 228 G CA -0.080 45.023 45.100 0.004 0.000 0.904 228 G HN -0.621 7.681 8.290 0.019 0.000 0.563 229 E N -0.404 119.841 120.200 0.075 0.000 2.317 229 E HA 0.438 4.857 4.350 0.114 0.000 0.270 229 E C -2.308 174.464 176.600 0.287 0.000 0.885 229 E CA -3.150 53.356 56.400 0.176 0.000 0.760 229 E CB 2.541 32.395 29.700 0.258 0.000 1.227 229 E HN -0.086 8.284 8.360 0.016 0.000 0.434 230 P HA 0.139 4.819 4.420 0.187 -0.147 0.271 230 P C -1.643 175.836 177.300 0.298 0.000 1.216 230 P CA -0.302 62.919 63.100 0.203 0.000 0.771 230 P CB 0.296 32.045 31.700 0.082 0.000 0.864 231 Y N 2.020 122.333 120.300 0.020 0.000 2.477 231 Y HA 0.354 5.002 4.550 0.044 -0.072 0.347 231 Y C -1.103 174.803 175.900 0.009 0.000 0.981 231 Y CA -1.413 56.710 58.100 0.039 0.000 1.033 231 Y CB 4.806 43.320 38.460 0.091 0.000 1.245 231 Y HN 0.888 9.236 8.280 0.295 0.109 0.455 232 V N -3.029 116.940 119.914 0.090 0.000 2.398 232 V HA 0.407 4.543 4.120 0.027 0.000 0.286 232 V C -1.497 174.612 176.094 0.025 0.000 1.026 232 V CA -2.403 59.917 62.300 0.033 0.000 0.868 232 V CB 1.646 33.467 31.823 -0.004 0.000 0.982 232 V HN 0.212 8.423 8.190 0.035 0.000 0.443 233 A N 5.996 128.803 122.820 -0.022 0.000 2.545 233 A HA -0.110 4.177 4.320 -0.055 0.000 0.253 233 A C -0.127 177.449 177.584 -0.014 0.000 1.074 233 A CA 0.954 52.960 52.037 -0.052 0.000 0.760 233 A CB -0.222 18.707 19.000 -0.118 0.000 1.005 233 A HN -0.028 8.100 8.150 -0.036 0.000 0.506 234 I N -3.529 117.038 120.570 -0.005 0.000 3.976 234 I HA 0.177 4.330 4.170 -0.029 0.000 0.337 234 I C -0.521 175.549 176.117 -0.077 0.000 1.359 234 I CA -0.040 61.241 61.300 -0.033 0.000 1.098 234 I CB 0.473 38.452 38.000 -0.035 0.000 1.027 234 I HN 0.326 8.443 8.210 0.018 0.104 0.394 235 K N -1.167 119.198 120.400 -0.059 0.000 2.532 235 K HA 0.123 4.352 4.320 -0.152 0.000 0.265 235 K C -2.022 174.619 176.600 0.069 0.000 0.948 235 K CA -1.424 54.776 56.287 -0.144 0.000 0.842 235 K CB 4.141 36.262 32.500 -0.632 0.000 1.392 235 K HN -0.758 7.426 8.250 0.012 0.074 0.436 236 A N 1.929 124.791 122.820 0.071 0.000 2.276 236 A HA 0.066 4.522 4.320 0.226 0.000 0.300 236 A C -1.620 176.182 177.584 0.364 0.000 1.235 236 A CA -0.637 51.516 52.037 0.194 0.000 0.867 236 A CB 0.809 19.870 19.000 0.102 0.000 1.137 236 A HN 0.359 8.493 8.150 -0.027 0.000 0.527 237 Y N 5.398 125.897 120.300 0.331 0.000 2.521 237 Y HA 0.250 4.923 4.550 0.204 0.000 0.332 237 Y C -2.857 173.196 175.900 0.255 0.000 1.121 237 Y CA 0.012 58.284 58.100 0.287 0.000 1.037 237 Y CB 4.398 43.003 38.460 0.242 0.000 1.330 237 Y HN 0.509 9.108 8.280 0.531 0.000 0.452 238 T N 4.600 118.847 114.554 -0.513 0.000 2.797 238 T HA 0.206 4.565 4.350 0.014 0.000 0.279 238 T C -0.746 173.654 174.700 -0.500 0.000 0.991 238 T CA -1.800 60.124 62.100 -0.293 0.000 0.979 238 T CB 1.032 69.797 68.868 -0.172 0.000 0.943 238 T HN 0.147 7.861 8.240 -0.876 0.000 0.444 239 A N 6.000 128.804 122.820 -0.027 0.000 2.567 239 A HA -0.276 4.281 4.320 0.313 -0.049 0.240 239 A C -0.619 176.959 177.584 -0.011 0.000 1.053 239 A CA 1.352 53.453 52.037 0.108 0.000 0.755 239 A CB 0.195 19.302 19.000 0.179 0.000 0.978 239 A HN 0.397 8.618 8.150 0.119 0.000 0.507 240 V N 1.505 121.443 119.914 0.040 0.000 3.604 240 V HA 0.106 4.209 4.120 -0.029 0.000 0.277 240 V C 0.037 176.139 176.094 0.012 0.000 1.399 240 V CA 1.214 63.515 62.300 0.002 0.000 1.034 240 V CB 1.031 32.858 31.823 0.007 0.000 0.824 240 V HN 0.276 8.804 8.190 0.161 -0.242 0.439 241 E N -1.408 118.813 120.200 0.035 0.000 2.416 241 E HA 0.311 4.659 4.350 -0.004 0.000 0.273 241 E C 0.182 176.808 176.600 0.042 0.000 0.935 241 E CA -1.274 55.130 56.400 0.007 0.000 0.784 241 E CB 2.817 32.486 29.700 -0.053 0.000 1.301 241 E HN -0.736 7.759 8.360 0.082 -0.087 0.454 242 G N 0.089 108.907 108.800 0.029 0.000 2.418 242 G HA2 -0.118 3.875 3.960 0.055 0.000 0.217 242 G HA3 -0.118 3.864 3.960 0.036 0.000 0.217 242 G C -0.087 174.862 174.900 0.081 0.000 1.158 242 G CA 1.251 46.381 45.100 0.049 0.000 0.771 242 G HN 0.293 8.588 8.290 0.008 0.000 0.545 243 D N -0.828 119.623 120.400 0.086 0.000 2.097 243 D HA -0.269 4.463 4.640 0.154 0.000 0.197 243 D C 0.691 177.140 176.300 0.250 0.000 0.984 243 D CA 2.066 56.170 54.000 0.173 0.000 0.826 243 D CB -0.145 40.776 40.800 0.201 0.000 0.973 243 D HN 0.312 8.708 8.370 0.043 0.000 0.460 244 E N -0.952 119.381 120.200 0.222 0.000 2.442 244 E HA -0.217 4.524 4.350 0.434 -0.131 0.260 244 E C -0.733 176.059 176.600 0.320 0.000 1.148 244 E CA 0.547 57.135 56.400 0.314 0.000 0.976 244 E CB 0.688 30.557 29.700 0.281 0.000 0.967 244 E HN -0.468 7.965 8.360 0.122 0.000 0.454 245 V N -2.669 117.512 119.914 0.445 0.000 3.345 245 V HA 0.276 4.585 4.120 0.316 0.000 0.308 245 V C -1.814 174.644 176.094 0.606 0.000 1.168 245 V CA -2.134 60.447 62.300 0.468 0.000 1.024 245 V CB 2.078 34.188 31.823 0.479 0.000 1.211 245 V HN 0.244 8.656 8.190 0.514 0.087 0.461 246 S N -0.346 115.659 115.700 0.508 0.000 2.733 246 S HA 0.200 5.098 4.470 0.713 0.000 0.294 246 S C -1.651 173.173 174.600 0.373 0.000 1.149 246 S CA -0.340 58.158 58.200 0.498 0.000 1.034 246 S CB 1.304 64.655 63.200 0.252 0.000 1.015 246 S HN -0.100 8.422 8.310 0.355 0.000 0.486 247 L N 2.849 124.347 121.223 0.459 0.000 2.409 247 L HA 0.421 4.814 4.340 0.088 0.000 0.255 247 L C -2.413 174.587 176.870 0.217 0.000 1.027 247 L CA -0.493 54.433 54.840 0.143 0.000 0.834 247 L CB 4.856 46.742 42.059 -0.289 0.000 1.426 247 L HN 0.143 8.857 8.230 0.807 0.000 0.411 248 L N -0.157 121.129 121.223 0.105 0.000 2.391 248 L HA 0.389 4.819 4.340 0.150 0.000 0.266 248 L C 0.071 176.979 176.870 0.064 0.000 1.035 248 L CA -1.477 53.425 54.840 0.102 0.000 0.877 248 L CB 2.732 44.832 42.059 0.067 0.000 1.504 248 L HN 0.101 8.361 8.230 0.050 0.000 0.503 249 E N 0.657 120.886 120.200 0.047 0.000 1.775 249 E HA -0.188 4.171 4.350 0.016 0.000 0.266 249 E C -0.110 176.494 176.600 0.007 0.000 1.191 249 E CA 0.882 57.293 56.400 0.019 0.000 1.048 249 E CB -1.200 28.506 29.700 0.009 0.000 1.081 249 E HN 0.214 8.604 8.360 0.051 0.000 0.434 250 G N 5.394 114.194 108.800 0.000 0.000 2.370 250 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.174 250 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.174 250 G C -0.662 174.234 174.900 -0.006 0.000 1.002 250 G CA -0.165 44.932 45.100 -0.004 0.000 0.730 250 G HN 0.035 8.295 8.290 -0.002 0.028 0.497 251 E N 3.015 123.209 120.200 -0.009 0.000 1.944 251 E HA -0.013 4.335 4.350 -0.004 0.000 0.272 251 E C -0.244 176.339 176.600 -0.029 0.000 1.195 251 E CA -1.272 55.120 56.400 -0.014 0.000 0.926 251 E CB -1.080 28.614 29.700 -0.011 0.000 1.051 251 E HN -0.590 7.767 8.360 -0.006 0.000 0.404 252 A N 6.943 129.756 122.820 -0.011 0.000 2.475 252 A HA -0.143 4.278 4.320 0.004 -0.099 0.239 252 A C -1.016 176.567 177.584 -0.001 0.000 1.087 252 A CA 1.096 53.133 52.037 0.000 0.000 0.779 252 A CB 0.923 19.928 19.000 0.009 0.000 1.036 252 A HN -0.016 8.131 8.150 -0.005 0.000 0.506 253 V N -2.100 117.828 119.914 0.024 0.000 3.282 253 V HA 0.166 4.295 4.120 0.016 0.000 0.295 253 V C -2.658 173.474 176.094 0.063 0.000 1.451 253 V CA -0.996 61.318 62.300 0.023 0.000 1.062 253 V CB 4.794 36.603 31.823 -0.022 0.000 1.128 253 V HN 0.153 8.373 8.190 0.051 0.000 0.456 254 E N 3.190 123.420 120.200 0.049 0.000 2.145 254 E HA 0.311 4.717 4.350 0.093 0.000 0.262 254 E C -1.071 175.542 176.600 0.021 0.000 0.883 254 E CA -1.771 54.665 56.400 0.059 0.000 0.748 254 E CB 2.160 31.893 29.700 0.055 0.000 1.140 254 E HN 0.146 8.418 8.360 0.034 0.107 0.417 255 V N 6.884 126.782 119.914 -0.027 0.000 2.740 255 V HA -0.176 3.995 4.120 -0.133 -0.131 0.303 255 V C 0.049 176.080 176.094 -0.105 0.000 1.054 255 V CA 1.329 63.534 62.300 -0.158 0.000 1.106 255 V CB 0.178 31.722 31.823 -0.465 0.000 0.957 255 V HN 0.247 8.455 8.190 0.030 0.000 0.486 256 I N 2.214 122.712 120.570 -0.121 0.000 4.187 256 I HA 0.220 4.366 4.170 -0.040 0.000 0.326 256 I C -0.735 175.311 176.117 -0.118 0.000 1.302 256 I CA -0.961 60.274 61.300 -0.107 0.000 1.196 256 I CB 0.380 38.279 38.000 -0.169 0.000 1.095 256 I HN -0.192 7.929 8.210 -0.148 0.000 0.411 257 H N -0.941 117.945 119.070 -0.306 0.000 3.140 257 H HA 0.140 4.514 4.556 -0.304 0.000 0.336 257 H C -2.978 172.053 175.328 -0.496 0.000 1.142 257 H CA -0.767 55.083 56.048 -0.331 0.000 1.308 257 H CB 3.219 32.824 29.762 -0.261 0.000 1.970 257 H HN -0.880 7.287 8.280 -0.190 0.000 0.521 258 K N 5.089 125.134 120.400 -0.592 0.000 2.450 258 K HA 0.291 3.575 4.320 -1.726 0.000 0.257 258 K C -1.521 174.657 176.600 -0.703 0.000 0.953 258 K CA -0.894 54.693 56.287 -1.168 0.000 0.844 258 K CB 0.656 32.365 32.500 -1.318 0.000 1.103 258 K HN 0.293 8.474 8.250 -0.115 0.000 0.429 259 L N 1.026 121.998 121.223 -0.420 0.000 2.286 259 L HA 0.263 4.514 4.340 -0.149 0.000 0.265 259 L C -0.079 176.918 176.870 0.212 0.000 1.012 259 L CA -2.011 52.763 54.840 -0.110 0.000 0.818 259 L CB 2.037 43.980 42.059 -0.192 0.000 1.337 259 L HN 0.198 8.237 8.230 -0.318 0.000 0.438 260 L N 0.507 121.780 121.223 0.084 0.000 2.599 260 L HA -0.021 4.410 4.340 0.152 0.000 0.230 260 L C 0.953 177.729 176.870 -0.158 0.000 1.141 260 L CA 1.033 55.895 54.840 0.037 0.000 0.877 260 L CB -0.556 41.520 42.059 0.028 0.000 1.009 260 L HN 0.670 8.916 8.230 0.026 0.000 0.447 261 D N -5.645 114.680 120.400 -0.126 0.000 2.371 261 D HA -0.155 4.273 4.640 -0.353 0.000 0.234 261 D C 0.824 177.006 176.300 -0.197 0.000 1.049 261 D CA 0.147 54.016 54.000 -0.218 0.000 0.907 261 D CB -0.997 39.708 40.800 -0.159 0.000 0.891 261 D HN -0.314 7.964 8.370 -0.042 0.067 0.531 262 G N -0.293 108.394 108.800 -0.188 0.000 4.886 262 G HA2 -0.427 3.401 3.960 -0.432 0.000 0.305 262 G HA3 -0.427 3.301 3.960 -0.387 0.000 0.305 262 G C -0.267 174.469 174.900 -0.274 0.000 1.483 262 G CA 0.228 45.130 45.100 -0.330 0.000 1.029 262 G HN -0.728 7.372 8.290 -0.112 0.122 0.746 263 W N 3.369 124.504 121.300 -0.275 0.000 2.797 263 W HA -0.257 4.486 4.660 -0.183 -0.193 0.371 263 W C -0.374 176.270 176.519 0.210 0.000 1.334 263 W CA 1.051 58.336 57.345 -0.100 0.000 1.333 263 W CB -1.005 28.370 29.460 -0.142 0.000 1.445 263 W HN -0.560 7.731 8.180 0.185 0.000 0.579 264 W N 2.771 124.129 121.300 0.097 0.000 2.213 264 W HA -0.026 4.591 4.660 -0.073 0.000 0.356 264 W C -0.590 175.883 176.519 -0.078 0.000 1.273 264 W CA -2.441 54.886 57.345 -0.030 0.000 1.391 264 W CB 1.227 30.617 29.460 -0.117 0.000 1.187 264 W HN 0.423 8.606 8.180 0.144 0.083 0.649 265 V N -0.991 118.906 119.914 -0.027 0.000 2.383 265 V HA 0.966 5.201 4.120 -0.292 -0.290 0.275 265 V C -1.445 174.599 176.094 -0.084 0.000 1.036 265 V CA -1.694 60.482 62.300 -0.206 0.000 0.889 265 V CB 1.362 32.990 31.823 -0.325 0.000 0.985 265 V HN -0.099 8.035 8.190 -0.093 0.000 0.459 266 I N 3.706 124.267 120.570 -0.016 0.000 2.498 266 I HA 0.478 4.628 4.170 -0.034 0.000 0.290 266 I C -2.352 173.774 176.117 0.015 0.000 1.032 266 I CA -2.106 59.197 61.300 0.003 0.000 1.073 266 I CB 3.814 41.832 38.000 0.030 0.000 1.251 266 I HN 0.649 8.740 8.210 0.000 0.119 0.426 267 R N 8.846 129.355 120.500 0.014 0.000 2.233 267 R HA 0.292 4.853 4.340 0.045 -0.193 0.334 267 R C -1.470 174.851 176.300 0.036 0.000 1.037 267 R CA -1.566 54.558 56.100 0.040 0.000 0.920 267 R CB 0.651 30.995 30.300 0.073 0.000 1.137 267 R HN 0.697 8.863 8.270 0.004 0.107 0.492 268 K N 7.671 128.092 120.400 0.035 0.000 2.263 268 K HA 0.069 4.399 4.320 0.017 0.000 0.272 268 K C -0.785 175.835 176.600 0.033 0.000 1.033 268 K CA -0.388 55.913 56.287 0.024 0.000 0.884 268 K CB 0.831 33.337 32.500 0.010 0.000 1.107 268 K HN -0.320 7.958 8.250 0.047 0.000 0.460 269 D N 6.542 126.958 120.400 0.027 0.000 2.772 269 D HA -0.319 4.333 4.640 0.020 0.000 0.233 269 D C -1.011 175.306 176.300 0.029 0.000 1.143 269 D CA 1.300 55.316 54.000 0.025 0.000 0.700 269 D CB -0.937 39.879 40.800 0.026 0.000 1.076 269 D HN 0.638 9.021 8.370 0.023 0.000 0.430 270 D N -3.780 116.640 120.400 0.034 0.000 2.739 270 D HA -0.339 4.329 4.640 0.047 0.000 0.240 270 D C -2.003 174.328 176.300 0.051 0.000 1.114 270 D CA 1.463 55.487 54.000 0.040 0.000 0.695 270 D CB -0.373 40.442 40.800 0.024 0.000 1.078 270 D HN 0.376 8.757 8.370 0.034 0.009 0.434 271 V N -1.939 118.009 119.914 0.057 0.000 2.558 271 V HA 0.144 4.300 4.120 0.061 0.000 0.261 271 V C 0.039 176.171 176.094 0.063 0.000 0.958 271 V CA -1.582 60.755 62.300 0.062 0.000 0.852 271 V CB 0.976 32.838 31.823 0.066 0.000 1.067 271 V HN -0.423 7.871 8.190 0.055 -0.070 0.468 272 T N 3.050 117.636 114.554 0.055 0.000 2.928 272 T HA -0.126 4.384 4.350 0.017 -0.150 0.305 272 T C -0.438 174.269 174.700 0.013 0.000 1.035 272 T CA 0.036 62.147 62.100 0.018 0.000 1.145 272 T CB 0.292 69.147 68.868 -0.021 0.000 0.963 272 T HN 0.029 8.309 8.240 0.066 0.000 0.545 273 G N 3.349 112.150 108.800 0.002 0.000 2.731 273 G HA2 0.361 4.405 3.960 0.023 0.000 0.309 273 G HA3 0.361 4.403 3.960 0.147 0.006 0.309 273 G C -2.984 171.912 174.900 -0.006 0.000 1.273 273 G CA 0.125 45.252 45.100 0.046 0.000 0.798 273 G HN -0.163 8.084 8.290 -0.012 0.035 0.509 274 Y N -0.866 119.557 120.300 0.205 0.000 2.352 274 Y HA 0.859 5.770 4.550 0.242 -0.216 0.339 274 Y C -1.440 174.692 175.900 0.387 0.000 0.992 274 Y CA -0.725 57.534 58.100 0.264 0.000 1.100 274 Y CB 3.428 41.992 38.460 0.172 0.000 1.192 274 Y HN -0.228 8.179 8.280 0.366 0.093 0.458 275 F N 2.644 122.771 119.950 0.295 0.000 2.604 275 F HA 0.400 4.783 4.527 -0.240 0.000 0.316 275 F C -2.611 172.966 175.800 -0.373 0.000 1.136 275 F CA -1.901 56.048 58.000 -0.085 0.000 0.989 275 F CB 4.625 43.609 39.000 -0.027 0.000 1.258 275 F HN 1.027 9.516 8.300 0.493 0.106 0.451 276 P HA 0.030 3.747 4.420 -1.172 0.000 0.263 276 P C -0.296 176.693 177.300 -0.518 0.000 1.168 276 P CA 0.573 63.056 63.100 -1.030 0.000 0.759 276 P CB 0.588 31.416 31.700 -1.453 0.000 0.782 277 S N 4.677 119.897 115.700 -0.800 0.000 2.359 277 S HA -0.334 3.240 4.470 -1.493 0.000 0.224 277 S C 2.027 176.201 174.600 -0.710 0.000 1.035 277 S CA 3.432 60.824 58.200 -1.348 0.000 1.018 277 S CB -0.066 61.900 63.200 -2.056 0.000 0.876 277 S HN -0.140 7.574 8.310 -0.829 0.099 0.448 278 M N -2.856 116.492 119.600 -0.420 0.000 2.132 278 M HA -0.211 4.159 4.480 -0.183 0.000 0.263 278 M C 0.073 176.360 176.300 -0.022 0.000 1.065 278 M CA 2.084 57.282 55.300 -0.171 0.000 1.122 278 M CB -0.711 31.831 32.600 -0.096 0.000 1.365 278 M HN -0.018 8.001 8.290 -0.452 0.000 0.411 279 Y N -3.979 116.206 120.300 -0.192 0.000 2.425 279 Y HA -0.251 4.269 4.550 -0.050 0.000 0.285 279 Y C -0.958 174.948 175.900 0.011 0.000 1.170 279 Y CA 1.511 59.579 58.100 -0.053 0.000 1.304 279 Y CB -0.359 38.108 38.460 0.011 0.000 0.972 279 Y HN -0.255 8.121 8.280 0.160 0.000 0.558 280 L N -9.846 111.449 121.223 0.120 0.000 2.376 280 L HA 0.579 5.154 4.340 0.078 -0.188 0.258 280 L C -1.828 175.147 176.870 0.175 0.000 1.013 280 L CA -1.735 53.182 54.840 0.128 0.000 0.822 280 L CB 3.260 45.417 42.059 0.164 0.000 1.388 280 L HN -0.871 7.328 8.230 0.063 0.069 0.413 281 Q N -1.435 118.457 119.800 0.154 0.000 2.445 281 Q HA 0.348 4.785 4.340 0.163 0.000 0.281 281 Q C -1.634 174.282 176.000 -0.141 0.000 1.101 281 Q CA -1.756 54.099 55.803 0.087 0.000 0.833 281 Q CB 4.710 33.445 28.738 -0.005 0.000 1.416 281 Q HN 0.242 8.576 8.270 0.108 0.000 0.451 282 K N 1.510 121.650 120.400 -0.433 0.000 2.270 282 K HA -0.126 2.758 4.320 -2.393 0.000 0.276 282 K C -0.202 176.103 176.600 -0.491 0.000 1.023 282 K CA 1.011 56.668 56.287 -1.051 0.000 0.955 282 K CB 0.368 32.460 32.500 -0.680 0.000 0.975 282 K HN 0.251 8.393 8.250 -0.180 0.000 0.471 283 S N 4.202 119.638 115.700 -0.440 0.000 2.730 283 S HA 0.216 4.591 4.470 -0.158 0.000 0.150 283 S C -1.610 172.920 174.600 -0.117 0.000 1.139 283 S CA 0.095 58.181 58.200 -0.191 0.000 1.155 283 S CB 0.427 63.554 63.200 -0.121 0.000 1.682 283 S HN 0.024 7.965 8.310 -0.615 0.000 0.452 284 G N -0.094 108.642 108.800 -0.107 0.000 3.222 284 G HA2 0.122 4.068 3.960 -0.023 0.000 0.263 284 G HA3 0.122 4.074 3.960 -0.014 0.000 0.263 284 G C -1.415 173.469 174.900 -0.026 0.000 1.312 284 G CA -0.607 44.470 45.100 -0.038 0.000 0.934 284 G HN -0.464 7.740 8.290 -0.142 0.000 0.577 285 Q N -2.510 117.286 119.800 -0.006 0.000 1.233 285 Q HA -0.392 3.949 4.340 0.001 0.000 0.411 285 Q C -1.054 174.941 176.000 -0.009 0.000 1.001 285 Q CA 1.617 57.418 55.803 -0.004 0.000 0.547 285 Q CB -0.140 28.598 28.738 -0.001 0.000 4.952 285 Q HN 0.007 8.280 8.270 0.004 0.000 0.552 286 D N 0.000 120.396 120.400 -0.007 0.000 6.856 286 D HA 0.000 4.634 4.640 -0.011 0.000 0.175 286 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 286 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 286 D HN 0.000 8.367 8.370 -0.004 0.000 0.683