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 1byn_1_A DATA FIRST_RESID 140 DATA SEQUENCE EKLGKLQYSL DYDFQNNQLL VGIIQAAELP ALDMGGTSDP YVKVFLLPDK DATA SEQUENCE KKKFETKVHR KTLNPVFNEQ FTFKVPYSEL GGKTLVMAVY DFDRFSKHDI DATA SEQUENCE IGEFKVPMNT VDFGHVTEEW RDLQSAEK 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 140 E HA 0.000 4.355 4.350 0.009 0.000 0.291 140 E C 0.000 176.605 176.600 0.008 0.000 1.382 140 E CA 0.000 56.405 56.400 0.008 0.000 0.976 140 E CB 0.000 29.706 29.700 0.011 0.000 0.812 141 K N 2.117 122.521 120.400 0.008 0.000 2.167 141 K HA 0.170 4.491 4.320 0.002 0.000 0.275 141 K C -0.527 176.083 176.600 0.017 0.000 1.103 141 K CA 0.327 56.618 56.287 0.007 0.000 0.963 141 K CB -0.686 31.815 32.500 0.001 0.000 1.243 141 K HN 0.338 8.592 8.250 0.008 0.000 0.407 142 L N 0.896 122.131 121.223 0.020 0.000 2.313 142 L HA -0.077 4.282 4.340 0.031 0.000 0.214 142 L C 0.977 177.880 176.870 0.054 0.000 1.119 142 L CA 0.142 55.002 54.840 0.033 0.000 0.809 142 L CB 0.299 42.378 42.059 0.032 0.000 0.933 142 L HN 0.061 8.300 8.230 0.014 0.000 0.449 143 G N -3.273 105.557 108.800 0.051 0.000 2.725 143 G HA2 -0.391 3.659 3.960 0.044 0.000 0.220 143 G HA3 -0.391 3.707 3.960 0.093 -0.083 0.220 143 G C -1.906 173.074 174.900 0.134 0.000 1.357 143 G CA -0.393 44.753 45.100 0.078 0.000 0.866 143 G HN -0.532 7.725 8.290 0.028 0.050 0.548 144 K N -2.421 118.112 120.400 0.221 0.000 2.522 144 K HA 0.347 4.941 4.320 0.313 -0.087 0.275 144 K C -2.288 174.620 176.600 0.514 0.000 1.006 144 K CA -0.885 55.617 56.287 0.359 0.000 0.890 144 K CB 4.938 37.672 32.500 0.389 0.000 1.475 144 K HN -0.007 8.371 8.250 0.213 0.000 0.441 145 L N 0.191 121.753 121.223 0.565 0.000 2.406 145 L HA 0.446 5.164 4.340 0.379 -0.151 0.272 145 L C -2.305 174.711 176.870 0.244 0.000 0.980 145 L CA -0.689 54.411 54.840 0.434 0.000 0.831 145 L CB 3.952 46.254 42.059 0.405 0.000 1.253 145 L HN 0.419 8.976 8.230 0.545 0.000 0.406 146 Q N 7.188 126.784 119.800 -0.339 0.000 2.261 146 Q HA 0.357 4.536 4.340 -0.541 -0.163 0.252 146 Q C -1.450 174.464 176.000 -0.143 0.000 0.915 146 Q CA -0.963 54.433 55.803 -0.678 0.000 0.915 146 Q CB 2.428 30.165 28.738 -1.669 0.000 1.204 146 Q HN 0.720 8.778 8.270 -0.353 0.000 0.421 147 Y N 1.298 121.480 120.300 -0.197 0.000 2.605 147 Y HA 0.854 5.510 4.550 -0.080 -0.154 0.343 147 Y C -2.129 173.722 175.900 -0.082 0.000 1.036 147 Y CA -3.307 54.746 58.100 -0.078 0.000 1.065 147 Y CB 3.491 41.970 38.460 0.031 0.000 1.288 147 Y HN 0.115 8.265 8.280 -0.217 0.000 0.481 148 S N 0.049 115.675 115.700 -0.124 0.000 2.721 148 S HA 0.470 4.962 4.470 -0.303 -0.204 0.264 148 S C -1.515 173.100 174.600 0.025 0.000 1.161 148 S CA -1.084 57.026 58.200 -0.149 0.000 1.113 148 S CB 2.373 65.508 63.200 -0.109 0.000 1.079 148 S HN 0.158 8.529 8.310 0.103 0.000 0.479 149 L N 6.648 127.908 121.223 0.062 0.000 2.333 149 L HA 0.825 5.476 4.340 0.237 -0.169 0.280 149 L C -2.493 174.517 176.870 0.234 0.000 1.004 149 L CA -1.329 53.646 54.840 0.225 0.000 0.820 149 L CB 3.069 45.371 42.059 0.405 0.000 1.247 149 L HN 0.621 8.796 8.230 -0.093 0.000 0.416 150 D N 4.668 125.241 120.400 0.289 0.000 2.566 150 D HA 0.382 5.291 4.640 0.448 0.000 0.254 150 D C -2.407 174.109 176.300 0.361 0.000 1.090 150 D CA -1.758 52.450 54.000 0.348 0.000 1.034 150 D CB 3.540 44.460 40.800 0.200 0.000 1.434 150 D HN 0.241 8.761 8.370 0.250 0.000 0.509 151 Y N -1.671 118.673 120.300 0.073 0.000 2.373 151 Y HA 0.374 4.923 4.550 -0.248 -0.148 0.336 151 Y C -1.811 173.829 175.900 -0.433 0.000 0.979 151 Y CA -0.810 57.078 58.100 -0.354 0.000 1.080 151 Y CB 3.214 41.134 38.460 -0.899 0.000 1.190 151 Y HN 0.126 8.607 8.280 0.335 0.000 0.446 152 D N 7.638 127.638 120.400 -0.666 0.000 2.313 152 D HA 0.159 4.693 4.640 -0.176 0.000 0.239 152 D C -1.172 174.810 176.300 -0.532 0.000 1.142 152 D CA -1.427 52.325 54.000 -0.414 0.000 0.847 152 D CB 1.490 42.156 40.800 -0.224 0.000 1.082 152 D HN -0.084 7.778 8.370 -0.847 0.000 0.480 153 F N 3.105 123.043 119.950 -0.019 0.000 2.743 153 F HA -0.078 4.606 4.527 0.261 0.000 0.297 153 F C 0.947 176.760 175.800 0.021 0.000 1.131 153 F CA 1.033 59.087 58.000 0.090 0.000 1.426 153 F CB 0.091 39.143 39.000 0.087 0.000 1.116 153 F HN 0.555 8.949 8.300 0.156 0.000 0.583 154 Q N -0.918 118.959 119.800 0.129 0.000 2.020 154 Q HA -0.222 4.171 4.340 0.088 0.000 0.198 154 Q C 1.505 177.524 176.000 0.032 0.000 0.974 154 Q CA 2.277 58.123 55.803 0.072 0.000 0.829 154 Q CB 0.290 29.056 28.738 0.047 0.000 0.894 154 Q HN -0.385 8.096 8.270 0.090 -0.156 0.433 155 N N -3.047 115.641 118.700 -0.020 0.000 2.409 155 N HA -0.124 4.609 4.740 -0.011 0.000 0.179 155 N C 0.015 175.491 175.510 -0.057 0.000 1.032 155 N CA 0.148 53.173 53.050 -0.041 0.000 0.898 155 N CB 0.373 38.819 38.487 -0.069 0.000 0.971 155 N HN -0.557 8.018 8.380 -0.039 -0.218 0.441 156 N N -2.294 116.338 118.700 -0.113 0.000 2.699 156 N HA -0.495 4.197 4.740 -0.207 -0.077 0.257 156 N C -2.304 173.044 175.510 -0.270 0.000 1.077 156 N CA 1.319 54.305 53.050 -0.106 0.000 0.702 156 N CB -1.899 36.678 38.487 0.150 0.000 0.886 156 N HN -0.215 8.082 8.380 -0.137 0.000 0.549 157 Q N -6.303 113.105 119.800 -0.654 0.000 2.423 157 Q HA 0.431 4.670 4.340 -0.170 0.000 0.278 157 Q C -2.409 173.231 176.000 -0.599 0.000 1.097 157 Q CA -1.800 53.757 55.803 -0.410 0.000 0.809 157 Q CB 4.279 32.912 28.738 -0.174 0.000 1.391 157 Q HN -0.466 7.578 8.270 -0.729 -0.212 0.428 158 L N 1.931 123.090 121.223 -0.108 0.000 2.436 158 L HA 0.175 4.561 4.340 0.077 0.000 0.265 158 L C -1.660 175.281 176.870 0.118 0.000 1.168 158 L CA -0.171 54.712 54.840 0.072 0.000 0.815 158 L CB 1.848 44.022 42.059 0.191 0.000 1.109 158 L HN 0.253 8.504 8.230 0.034 0.000 0.462 159 L N 3.062 124.378 121.223 0.155 0.000 2.438 159 L HA 0.309 4.734 4.340 0.141 0.000 0.270 159 L C -1.785 175.209 176.870 0.207 0.000 0.972 159 L CA -0.536 54.391 54.840 0.145 0.000 0.831 159 L CB 3.765 45.862 42.059 0.064 0.000 1.273 159 L HN 0.013 8.360 8.230 0.194 0.000 0.405 160 V N 2.394 122.431 119.914 0.205 0.000 2.380 160 V HA 0.285 4.558 4.120 0.255 0.000 0.272 160 V C -1.491 174.678 176.094 0.125 0.000 1.011 160 V CA -1.155 61.287 62.300 0.236 0.000 0.826 160 V CB 1.073 33.110 31.823 0.357 0.000 1.040 160 V HN 0.268 8.562 8.190 0.173 0.000 0.441 161 G N 6.894 115.749 108.800 0.093 0.000 2.639 161 G HA2 0.277 4.190 3.960 -0.078 0.000 0.312 161 G HA3 0.277 4.302 3.960 -0.004 -0.067 0.312 161 G C -1.122 173.793 174.900 0.026 0.000 0.911 161 G CA -0.706 44.395 45.100 0.002 0.000 1.410 161 G HN 0.420 8.705 8.290 0.136 0.086 0.469 162 I N 6.792 127.358 120.570 -0.007 0.000 2.363 162 I HA -0.056 4.179 4.170 0.108 0.000 0.292 162 I C -0.576 175.579 176.117 0.063 0.000 1.075 162 I CA -1.081 60.250 61.300 0.052 0.000 1.333 162 I CB -1.992 36.030 38.000 0.037 0.000 1.415 162 I HN -0.341 7.812 8.210 -0.095 0.000 0.502 163 I N 6.695 127.295 120.570 0.051 0.000 2.731 163 I HA 0.029 4.314 4.170 -0.001 -0.115 0.235 163 I C -0.069 176.087 176.117 0.064 0.000 1.064 163 I CA 1.730 63.031 61.300 0.001 0.000 1.439 163 I CB 1.249 39.178 38.000 -0.118 0.000 1.255 163 I HN -0.050 8.182 8.210 0.036 0.000 0.446 164 Q N -5.844 113.984 119.800 0.048 0.000 2.472 164 Q HA 0.401 4.849 4.340 0.048 -0.079 0.281 164 Q C -2.517 173.600 176.000 0.194 0.000 0.997 164 Q CA -1.222 54.627 55.803 0.077 0.000 0.828 164 Q CB 3.664 32.415 28.738 0.021 0.000 1.443 164 Q HN -0.688 7.526 8.270 -0.093 0.000 0.390 165 A N 0.424 123.419 122.820 0.293 0.000 2.337 165 A HA 0.856 5.608 4.320 0.500 -0.131 0.331 165 A C -2.251 175.537 177.584 0.341 0.000 1.137 165 A CA -2.117 50.160 52.037 0.400 0.000 0.807 165 A CB 3.326 22.582 19.000 0.426 0.000 1.250 165 A HN 0.400 8.617 8.150 0.111 0.000 0.468 166 A N -0.318 122.716 122.820 0.357 0.000 2.398 166 A HA 0.446 4.995 4.320 0.131 -0.151 0.301 166 A C -1.564 176.070 177.584 0.083 0.000 1.041 166 A CA -1.116 51.020 52.037 0.164 0.000 0.711 166 A CB 2.828 21.829 19.000 0.003 0.000 1.240 166 A HN -0.048 8.373 8.150 0.452 0.000 0.420 167 E N 0.503 120.731 120.200 0.046 0.000 2.257 167 E HA -0.553 3.809 4.350 0.020 0.000 0.217 167 E C -1.173 175.454 176.600 0.045 0.000 1.248 167 E CA 0.800 57.214 56.400 0.023 0.000 0.691 167 E CB -2.236 27.454 29.700 -0.016 0.000 1.185 167 E HN -0.043 8.578 8.360 0.048 -0.231 0.377 168 L N -1.534 119.726 121.223 0.063 0.000 2.357 168 L HA 0.244 4.627 4.340 0.070 0.000 0.273 168 L C -2.016 174.885 176.870 0.051 0.000 1.080 168 L CA -2.654 52.228 54.840 0.069 0.000 0.803 168 L CB 0.475 42.591 42.059 0.095 0.000 1.174 168 L HN -0.696 7.574 8.230 0.068 0.000 0.443 169 P HA -0.026 4.413 4.420 0.031 0.000 0.269 169 P C -1.558 175.767 177.300 0.043 0.000 1.209 169 P CA -0.434 62.687 63.100 0.035 0.000 0.776 169 P CB 0.634 32.351 31.700 0.028 0.000 0.876 170 A N 1.184 124.028 122.820 0.040 0.000 2.309 170 A HA -0.001 4.437 4.320 0.055 -0.085 0.290 170 A C -0.310 177.299 177.584 0.043 0.000 1.206 170 A CA -0.460 51.603 52.037 0.045 0.000 0.850 170 A CB 0.603 19.628 19.000 0.040 0.000 1.118 170 A HN 0.268 8.438 8.150 0.033 0.000 0.523 171 L N 4.024 125.278 121.223 0.051 0.000 3.154 171 L HA 0.265 4.631 4.340 0.042 0.000 0.266 171 L C -0.956 175.947 176.870 0.055 0.000 1.300 171 L CA -0.353 54.517 54.840 0.050 0.000 1.028 171 L CB -0.318 41.773 42.059 0.054 0.000 1.412 171 L HN 0.244 8.510 8.230 0.060 0.000 0.564 172 D N -2.699 117.731 120.400 0.051 0.000 2.583 172 D HA 0.222 4.892 4.640 0.050 0.000 0.248 172 D C -0.445 175.879 176.300 0.040 0.000 1.209 172 D CA -0.686 53.343 54.000 0.050 0.000 0.848 172 D CB 3.142 43.976 40.800 0.058 0.000 1.431 172 D HN -0.778 7.562 8.370 0.048 0.059 0.436 173 M N 3.963 123.585 119.600 0.036 0.000 3.586 173 M HA 0.150 4.646 4.480 0.027 0.000 0.225 173 M C -0.394 175.923 176.300 0.027 0.000 1.428 173 M CA -1.755 53.562 55.300 0.029 0.000 1.613 173 M CB -1.427 31.188 32.600 0.025 0.000 1.063 173 M HN 0.370 8.683 8.290 0.038 0.000 0.593 174 G N -0.030 108.787 108.800 0.029 0.000 4.657 174 G HA2 0.088 4.062 3.960 0.023 0.000 0.213 174 G HA3 0.088 4.065 3.960 0.029 0.000 0.213 174 G C -0.003 174.915 174.900 0.029 0.000 0.912 174 G CA 0.203 45.319 45.100 0.027 0.000 0.815 174 G HN -0.326 7.876 8.290 0.033 0.108 0.384 175 G N 1.929 110.747 108.800 0.030 0.000 2.356 175 G HA2 -0.296 3.683 3.960 0.031 0.000 0.296 175 G HA3 -0.296 3.680 3.960 0.026 0.000 0.296 175 G C -0.627 174.295 174.900 0.037 0.000 1.022 175 G CA 0.971 46.090 45.100 0.031 0.000 0.961 175 G HN -0.371 7.937 8.290 0.030 0.000 0.510 176 T N -5.152 109.429 114.554 0.045 0.000 2.887 176 T HA 0.212 4.594 4.350 0.053 0.000 0.292 176 T C -1.759 172.983 174.700 0.069 0.000 1.087 176 T CA -1.858 60.276 62.100 0.056 0.000 1.009 176 T CB 3.151 72.054 68.868 0.058 0.000 1.203 176 T HN -0.694 7.515 8.240 0.044 0.058 0.518 177 S N -0.507 115.243 115.700 0.084 0.000 2.570 177 S HA 0.170 4.866 4.470 0.107 -0.161 0.286 177 S C -1.877 172.807 174.600 0.140 0.000 1.099 177 S CA -1.632 56.634 58.200 0.109 0.000 0.913 177 S CB 2.032 65.296 63.200 0.107 0.000 1.085 177 S HN 0.128 8.486 8.310 0.080 0.000 0.480 178 D N 4.970 125.481 120.400 0.184 0.000 2.514 178 D HA 0.664 5.427 4.640 0.204 0.000 0.267 178 D C -1.873 174.622 176.300 0.325 0.000 1.165 178 D CA -2.124 52.020 54.000 0.240 0.000 0.958 178 D CB 0.617 41.586 40.800 0.281 0.000 0.992 178 D HN -0.257 8.617 8.370 0.179 -0.396 0.506 179 P HA 0.459 5.260 4.420 0.319 -0.190 0.278 179 P C -1.677 175.994 177.300 0.618 0.000 1.238 179 P CA -0.612 62.729 63.100 0.402 0.000 0.794 179 P CB 0.881 32.803 31.700 0.370 0.000 0.955 180 Y N -2.118 118.422 120.300 0.401 0.000 2.436 180 Y HA 0.529 5.379 4.550 0.499 0.000 0.327 180 Y C -2.589 173.376 175.900 0.109 0.000 1.138 180 Y CA -1.598 56.689 58.100 0.313 0.000 1.042 180 Y CB 2.746 41.343 38.460 0.228 0.000 1.302 180 Y HN 0.162 8.591 8.280 0.247 0.000 0.439 181 V N 4.021 123.849 119.914 -0.143 0.000 2.407 181 V HA 0.105 4.256 4.120 -0.192 -0.147 0.278 181 V C -0.094 176.009 176.094 0.015 0.000 1.037 181 V CA -1.169 61.007 62.300 -0.206 0.000 0.900 181 V CB 0.423 32.002 31.823 -0.407 0.000 0.983 181 V HN 0.742 8.781 8.190 -0.253 0.000 0.459 182 K N 8.088 128.523 120.400 0.057 0.000 2.267 182 K HA 0.285 4.904 4.320 0.165 -0.199 0.282 182 K C -1.254 175.461 176.600 0.192 0.000 1.078 182 K CA -0.522 55.866 56.287 0.168 0.000 0.903 182 K CB 0.580 33.214 32.500 0.224 0.000 1.111 182 K HN 0.370 8.638 8.250 0.030 0.000 0.475 183 V N 5.302 125.316 119.914 0.165 0.000 2.444 183 V HA 0.669 4.958 4.120 0.001 -0.169 0.294 183 V C -1.211 175.133 176.094 0.417 0.000 1.022 183 V CA -0.790 61.595 62.300 0.143 0.000 0.850 183 V CB 1.494 33.358 31.823 0.068 0.000 0.992 183 V HN -0.233 8.011 8.190 0.090 0.000 0.426 184 F N 3.738 123.810 119.950 0.203 0.000 2.789 184 F HA 0.599 5.449 4.527 0.538 0.000 0.319 184 F C -2.959 172.802 175.800 -0.065 0.000 1.168 184 F CA -2.032 56.092 58.000 0.206 0.000 0.934 184 F CB 2.467 41.521 39.000 0.089 0.000 1.375 184 F HN 0.515 8.651 8.300 -0.273 0.000 0.480 185 L N -1.057 120.184 121.223 0.030 0.000 2.362 185 L HA 0.371 4.644 4.340 -0.309 -0.119 0.271 185 L C -1.459 175.453 176.870 0.071 0.000 1.002 185 L CA -1.242 53.503 54.840 -0.158 0.000 0.818 185 L CB 2.991 44.886 42.059 -0.274 0.000 1.298 185 L HN 0.024 8.463 8.230 0.349 0.000 0.420 186 L N 1.338 122.557 121.223 -0.006 0.000 2.421 186 L HA 0.330 4.746 4.340 0.126 0.000 0.263 186 L C -0.626 176.246 176.870 0.005 0.000 1.122 186 L CA -2.232 52.637 54.840 0.050 0.000 0.804 186 L CB -0.376 41.696 42.059 0.021 0.000 1.150 186 L HN 0.625 8.685 8.230 -0.114 0.101 0.457 187 P HA 0.053 4.503 4.420 0.051 0.000 0.245 187 P C -0.422 176.901 177.300 0.039 0.000 1.206 187 P CA 1.322 64.442 63.100 0.033 0.000 0.781 187 P CB 0.102 31.811 31.700 0.015 0.000 0.994 188 D N -1.622 118.799 120.400 0.036 0.000 2.110 188 D HA -0.149 4.499 4.640 0.013 0.000 0.202 188 D C 0.395 176.716 176.300 0.034 0.000 0.975 188 D CA 1.283 55.299 54.000 0.027 0.000 0.839 188 D CB 0.367 41.181 40.800 0.024 0.000 0.996 188 D HN -0.284 8.021 8.370 0.028 0.082 0.464 189 K N -2.335 118.114 120.400 0.082 0.000 4.215 189 K HA -0.239 4.286 4.320 0.216 -0.076 0.318 189 K C -0.269 176.363 176.600 0.054 0.000 1.077 189 K CA 0.420 56.763 56.287 0.094 0.000 0.979 189 K CB -2.722 29.757 32.500 -0.035 0.000 1.497 189 K HN -0.198 8.109 8.250 0.095 0.000 0.436 190 K N -1.097 119.367 120.400 0.107 0.000 2.005 190 K HA -0.184 4.153 4.320 0.028 0.000 0.206 190 K C 1.282 177.886 176.600 0.005 0.000 1.044 190 K CA 1.752 58.084 56.287 0.075 0.000 0.942 190 K CB 0.511 33.092 32.500 0.134 0.000 0.727 190 K HN 0.365 8.704 8.250 0.148 0.000 0.439 191 K N -0.021 120.397 120.400 0.030 0.000 2.592 191 K HA 0.166 4.249 4.320 -0.394 0.000 0.212 191 K C -2.094 174.208 176.600 -0.497 0.000 1.013 191 K CA -1.263 54.790 56.287 -0.390 0.000 1.034 191 K CB 0.256 32.382 32.500 -0.623 0.000 1.292 191 K HN -0.344 8.085 8.250 0.299 0.000 0.521 192 K N 4.738 124.942 120.400 -0.327 0.000 2.338 192 K HA -0.093 4.270 4.320 0.071 0.000 0.290 192 K C -0.504 175.905 176.600 -0.318 0.000 1.069 192 K CA 0.256 56.438 56.287 -0.175 0.000 0.941 192 K CB -0.246 32.164 32.500 -0.150 0.000 1.023 192 K HN -0.015 8.094 8.250 -0.235 0.000 0.477 193 F N 4.009 123.836 119.950 -0.204 0.000 2.457 193 F HA 0.183 4.500 4.527 -0.350 0.000 0.330 193 F C -0.497 175.128 175.800 -0.292 0.000 1.069 193 F CA -1.271 56.455 58.000 -0.456 0.000 1.009 193 F CB 3.037 41.311 39.000 -1.209 0.000 1.276 193 F HN 0.346 8.704 8.300 0.095 0.000 0.492 194 E N 0.360 120.556 120.200 -0.005 0.000 2.287 194 E HA 0.294 4.941 4.350 0.223 -0.163 0.274 194 E C -1.108 175.631 176.600 0.232 0.000 0.896 194 E CA -1.677 54.812 56.400 0.150 0.000 0.788 194 E CB 3.166 32.944 29.700 0.131 0.000 1.244 194 E HN 0.025 8.389 8.360 0.007 0.000 0.408 195 T N 3.028 117.784 114.554 0.338 0.000 2.788 195 T HA -0.066 4.766 4.350 0.522 -0.168 0.287 195 T C 0.880 175.747 174.700 0.280 0.000 1.007 195 T CA -0.440 61.904 62.100 0.406 0.000 1.005 195 T CB 1.595 70.674 68.868 0.353 0.000 1.012 195 T HN -0.033 8.399 8.240 0.321 0.000 0.530 196 K N 1.219 121.766 120.400 0.244 0.000 2.448 196 K HA -0.121 4.175 4.320 -0.041 0.000 0.278 196 K C -0.489 176.132 176.600 0.035 0.000 1.009 196 K CA -0.320 55.994 56.287 0.045 0.000 0.995 196 K CB -0.093 32.382 32.500 -0.043 0.000 0.917 196 K HN -0.025 8.829 8.250 0.318 -0.413 0.481 197 V N 2.964 122.796 119.914 -0.137 0.000 2.488 197 V HA -0.064 4.365 4.120 0.250 -0.159 0.277 197 V C 0.205 176.193 176.094 -0.178 0.000 1.046 197 V CA -0.119 62.149 62.300 -0.054 0.000 0.986 197 V CB -0.001 31.642 31.823 -0.301 0.000 0.989 197 V HN 0.019 8.070 8.190 -0.231 0.000 0.475 198 H N 8.858 127.989 119.070 0.102 0.000 2.741 198 H HA 0.182 4.739 4.556 0.002 0.000 0.261 198 H C -0.798 174.559 175.328 0.048 0.000 1.365 198 H CA -1.475 54.587 56.048 0.023 0.000 1.266 198 H CB -0.515 29.201 29.762 -0.076 0.000 1.485 198 H HN -0.130 8.376 8.280 0.377 0.000 0.529 199 R N 3.402 123.949 120.500 0.078 0.000 2.491 199 R HA -0.200 4.307 4.340 0.136 -0.086 0.283 199 R C -0.160 176.194 176.300 0.089 0.000 1.072 199 R CA 0.281 56.439 56.100 0.096 0.000 1.048 199 R CB 0.271 30.613 30.300 0.069 0.000 0.983 199 R HN -0.043 8.228 8.270 0.002 0.000 0.450 200 K N 0.553 121.012 120.400 0.098 0.000 3.372 200 K HA -0.483 3.961 4.320 0.081 -0.076 0.272 200 K C -1.101 175.539 176.600 0.067 0.000 1.037 200 K CA 0.898 57.232 56.287 0.077 0.000 0.777 200 K CB -2.819 29.718 32.500 0.060 0.000 1.347 200 K HN 0.492 9.018 8.250 0.120 -0.204 0.460 201 T N -1.493 113.106 114.554 0.075 0.000 3.097 201 T HA 0.211 4.588 4.350 0.045 0.000 0.332 201 T C -1.785 172.953 174.700 0.062 0.000 1.269 201 T CA -1.780 60.353 62.100 0.055 0.000 1.076 201 T CB 1.429 70.319 68.868 0.036 0.000 1.209 201 T HN -0.214 8.083 8.240 0.096 0.000 0.474 202 L N 3.037 124.290 121.223 0.050 0.000 2.558 202 L HA 0.115 4.499 4.340 0.073 0.000 0.225 202 L C -0.854 176.047 176.870 0.052 0.000 1.128 202 L CA 0.483 55.357 54.840 0.056 0.000 0.868 202 L CB -0.040 42.046 42.059 0.045 0.000 1.006 202 L HN 0.353 8.608 8.230 0.041 0.000 0.454 203 N N -1.573 117.143 118.700 0.028 0.000 2.804 203 N HA 0.550 5.450 4.740 0.054 -0.127 0.251 203 N C -2.418 173.063 175.510 -0.049 0.000 1.250 203 N CA -1.500 51.562 53.050 0.021 0.000 0.820 203 N CB 2.476 40.976 38.487 0.020 0.000 1.156 203 N HN -0.743 7.594 8.380 0.020 0.055 0.512 204 P HA 0.224 4.441 4.420 -0.338 0.000 0.283 204 P C -2.368 174.589 177.300 -0.573 0.000 1.271 204 P CA -0.993 61.853 63.100 -0.422 0.000 0.841 204 P CB 1.832 33.178 31.700 -0.590 0.000 1.122 205 V N -0.516 118.920 119.914 -0.796 0.000 2.482 205 V HA 0.118 4.086 4.120 -0.409 -0.093 0.295 205 V C -0.531 175.067 176.094 -0.826 0.000 1.026 205 V CA -0.543 61.408 62.300 -0.582 0.000 0.856 205 V CB 1.916 33.579 31.823 -0.267 0.000 1.001 205 V HN -0.001 7.706 8.190 -0.806 0.000 0.424 206 F N 6.193 125.999 119.950 -0.239 0.000 2.188 206 F HA 0.184 4.694 4.527 -0.029 0.000 0.289 206 F C 0.738 176.518 175.800 -0.035 0.000 1.082 206 F CA 1.234 59.181 58.000 -0.088 0.000 1.282 206 F CB 0.728 39.737 39.000 0.015 0.000 1.060 206 F HN 0.030 8.159 8.300 -0.286 0.000 0.493 207 N N -1.883 116.872 118.700 0.091 0.000 2.667 207 N HA -0.351 4.441 4.740 -0.017 -0.062 0.263 207 N C -1.389 174.088 175.510 -0.055 0.000 1.038 207 N CA 1.408 54.460 53.050 0.003 0.000 0.749 207 N CB -2.132 36.346 38.487 -0.016 0.000 0.892 207 N HN -0.223 8.105 8.380 0.085 0.103 0.546 208 E N -1.097 119.014 120.200 -0.149 0.000 2.302 208 E HA 0.232 4.383 4.350 -0.332 0.000 0.263 208 E C -2.025 174.168 176.600 -0.678 0.000 0.897 208 E CA -0.861 55.289 56.400 -0.417 0.000 0.809 208 E CB 3.479 32.887 29.700 -0.486 0.000 1.270 208 E HN -0.304 8.005 8.360 -0.084 0.000 0.410 209 Q N 6.266 125.746 119.800 -0.534 0.000 2.322 209 Q HA 0.140 4.472 4.340 -0.325 -0.187 0.256 209 Q C -0.862 174.812 176.000 -0.543 0.000 0.960 209 Q CA -0.489 55.067 55.803 -0.411 0.000 0.934 209 Q CB 0.840 29.461 28.738 -0.195 0.000 1.200 209 Q HN 0.382 8.413 8.270 -0.398 0.000 0.435 210 F N 8.659 128.442 119.950 -0.278 0.000 2.411 210 F HA 0.282 4.284 4.527 -0.876 0.000 0.352 210 F C -0.891 174.712 175.800 -0.329 0.000 1.123 210 F CA -1.702 55.910 58.000 -0.647 0.000 1.044 210 F CB 1.288 39.730 39.000 -0.931 0.000 1.135 210 F HN 0.752 8.803 8.300 -0.253 0.097 0.461 211 T N 6.236 120.708 114.554 -0.137 0.000 2.771 211 T HA 0.285 4.891 4.350 0.154 -0.163 0.281 211 T C -1.016 173.744 174.700 0.100 0.000 0.982 211 T CA -0.204 61.931 62.100 0.059 0.000 0.978 211 T CB 1.068 69.948 68.868 0.020 0.000 0.930 211 T HN 0.343 8.430 8.240 -0.255 0.000 0.447 212 F N 6.991 127.050 119.950 0.182 0.000 2.403 212 F HA 0.186 4.843 4.527 0.216 0.000 0.355 212 F C -0.918 174.930 175.800 0.080 0.000 1.119 212 F CA -1.227 56.878 58.000 0.176 0.000 1.007 212 F CB 2.355 41.458 39.000 0.172 0.000 1.194 212 F HN 0.079 8.667 8.300 0.480 0.000 0.443 213 K N 6.225 126.747 120.400 0.202 0.000 2.150 213 K HA 0.058 4.418 4.320 0.067 0.000 0.261 213 K C -1.370 175.298 176.600 0.113 0.000 1.127 213 K CA 0.068 56.420 56.287 0.108 0.000 0.989 213 K CB -0.688 31.852 32.500 0.066 0.000 1.475 213 K HN 0.496 8.856 8.250 0.183 0.000 0.391 214 V N 4.070 124.058 119.914 0.124 0.000 2.841 214 V HA 0.306 4.486 4.120 0.099 0.000 0.310 214 V C -2.835 173.356 176.094 0.161 0.000 1.090 214 V CA -3.443 58.930 62.300 0.122 0.000 0.930 214 V CB 3.539 35.430 31.823 0.113 0.000 1.014 214 V HN -0.441 7.786 8.190 0.121 0.036 0.425 215 P HA 0.263 4.835 4.420 0.254 0.000 0.272 215 P C -0.668 176.712 177.300 0.133 0.000 1.230 215 P CA -0.730 62.477 63.100 0.178 0.000 0.788 215 P CB 0.965 32.732 31.700 0.112 0.000 0.949 216 Y N 3.113 123.410 120.300 -0.006 0.000 2.200 216 Y HA -0.442 3.772 4.550 -0.559 0.000 0.290 216 Y C 1.348 177.156 175.900 -0.153 0.000 1.137 216 Y CA 4.856 62.774 58.100 -0.305 0.000 1.163 216 Y CB 0.420 38.645 38.460 -0.392 0.000 0.988 216 Y HN -0.110 8.365 8.280 0.325 0.000 0.518 217 S N -1.477 114.246 115.700 0.038 0.000 2.400 217 S HA -0.366 4.101 4.470 -0.005 0.000 0.232 217 S C 2.097 176.652 174.600 -0.075 0.000 1.025 217 S CA 3.507 61.703 58.200 -0.008 0.000 0.993 217 S CB -0.895 62.333 63.200 0.047 0.000 0.808 217 S HN 0.423 8.816 8.310 0.137 0.000 0.478 218 E N 0.032 120.193 120.200 -0.065 0.000 2.216 218 E HA -0.104 4.215 4.350 -0.051 0.000 0.192 218 E C 1.584 178.111 176.600 -0.120 0.000 0.988 218 E CA 1.462 57.823 56.400 -0.066 0.000 0.834 218 E CB 0.029 29.718 29.700 -0.018 0.000 0.772 218 E HN -0.006 8.340 8.360 -0.024 0.000 0.479 219 L N -0.406 120.688 121.223 -0.216 0.000 2.027 219 L HA -0.265 3.973 4.340 -0.170 0.000 0.206 219 L C 1.893 178.591 176.870 -0.287 0.000 1.074 219 L CA 2.490 57.163 54.840 -0.279 0.000 0.745 219 L CB -0.023 41.757 42.059 -0.465 0.000 0.898 219 L HN -0.802 7.156 8.230 -0.249 0.122 0.433 220 G N -1.756 106.810 108.800 -0.390 0.000 2.574 220 G HA2 -0.497 3.331 3.960 -0.219 0.000 0.220 220 G HA3 -0.497 3.320 3.960 -0.239 0.000 0.220 220 G C 0.891 175.724 174.900 -0.111 0.000 1.173 220 G CA 2.487 47.442 45.100 -0.242 0.000 0.772 220 G HN -0.277 7.652 8.290 -0.600 0.000 0.585 221 G N -0.848 107.896 108.800 -0.095 0.000 2.448 221 G HA2 -0.302 3.633 3.960 -0.042 0.000 0.219 221 G HA3 -0.302 3.628 3.960 -0.050 0.000 0.219 221 G C -0.117 174.750 174.900 -0.054 0.000 1.127 221 G CA 0.154 45.219 45.100 -0.058 0.000 0.766 221 G HN 0.271 8.492 8.290 -0.114 0.000 0.552 222 K N 1.599 121.956 120.400 -0.072 0.000 2.270 222 K HA 0.159 4.569 4.320 -0.055 -0.123 0.276 222 K C -1.248 175.307 176.600 -0.074 0.000 1.023 222 K CA 0.142 56.386 56.287 -0.072 0.000 0.955 222 K CB 1.016 33.460 32.500 -0.092 0.000 0.975 222 K HN -0.721 7.336 8.250 -0.094 0.136 0.471 223 T N 4.538 119.043 114.554 -0.081 0.000 2.809 223 T HA 0.224 4.531 4.350 -0.071 0.000 0.284 223 T C -1.488 173.114 174.700 -0.163 0.000 0.992 223 T CA 0.117 62.163 62.100 -0.089 0.000 0.957 223 T CB 1.754 70.586 68.868 -0.060 0.000 0.942 223 T HN -0.004 8.193 8.240 -0.072 0.000 0.439 224 L N 9.719 130.833 121.223 -0.181 0.000 2.313 224 L HA 0.220 4.352 4.340 -0.347 0.000 0.282 224 L C -2.117 174.532 176.870 -0.369 0.000 1.092 224 L CA 0.057 54.729 54.840 -0.280 0.000 0.831 224 L CB 1.231 43.173 42.059 -0.196 0.000 1.159 224 L HN 0.152 8.310 8.230 -0.119 0.000 0.442 225 V N 8.247 127.811 119.914 -0.583 0.000 2.555 225 V HA 0.437 4.386 4.120 -0.539 -0.153 0.302 225 V C -1.259 174.412 176.094 -0.705 0.000 1.038 225 V CA -1.076 60.780 62.300 -0.740 0.000 0.887 225 V CB 2.255 33.333 31.823 -1.241 0.000 0.991 225 V HN 0.678 8.478 8.190 -0.651 0.000 0.434 226 M N 4.989 124.199 119.600 -0.649 0.000 2.263 226 M HA 0.620 5.064 4.480 -0.339 -0.167 0.295 226 M C -2.001 174.026 176.300 -0.454 0.000 1.028 226 M CA -1.389 53.599 55.300 -0.521 0.000 0.921 226 M CB 3.121 35.371 32.600 -0.583 0.000 1.601 226 M HN 0.207 8.074 8.290 -0.706 0.000 0.440 227 A N 3.538 126.238 122.820 -0.199 0.000 2.410 227 A HA 0.722 5.065 4.320 -0.199 -0.142 0.289 227 A C -2.006 175.514 177.584 -0.106 0.000 1.200 227 A CA -1.244 50.723 52.037 -0.117 0.000 0.751 227 A CB 2.198 21.252 19.000 0.090 0.000 1.161 227 A HN 0.483 8.555 8.150 -0.129 0.000 0.459 228 V N 5.665 125.476 119.914 -0.171 0.000 2.488 228 V HA -0.001 4.158 4.120 -0.145 -0.126 0.277 228 V C -1.116 174.828 176.094 -0.249 0.000 1.046 228 V CA -0.484 61.734 62.300 -0.137 0.000 0.986 228 V CB -0.107 31.708 31.823 -0.013 0.000 0.989 228 V HN -0.004 8.082 8.190 -0.174 0.000 0.475 229 Y N 7.546 127.672 120.300 -0.290 0.000 2.468 229 Y HA 0.052 4.514 4.550 -0.148 0.000 0.342 229 Y C -1.985 173.822 175.900 -0.155 0.000 1.021 229 Y CA -0.546 57.359 58.100 -0.326 0.000 1.079 229 Y CB 4.324 42.331 38.460 -0.755 0.000 1.226 229 Y HN 0.931 8.964 8.280 -0.230 0.109 0.460 230 D N 2.398 122.894 120.400 0.161 0.000 2.277 230 D HA 0.050 4.996 4.640 0.258 -0.152 0.249 230 D C -1.466 175.003 176.300 0.280 0.000 1.134 230 D CA -0.905 53.233 54.000 0.229 0.000 0.863 230 D CB 1.760 42.651 40.800 0.150 0.000 1.143 230 D HN -0.025 8.420 8.370 0.124 0.000 0.458 231 F N 6.885 126.935 119.950 0.166 0.000 2.438 231 F HA -0.059 4.075 4.527 -0.654 0.000 0.360 231 F C -1.375 174.361 175.800 -0.106 0.000 1.118 231 F CA 0.066 57.972 58.000 -0.156 0.000 1.164 231 F CB 0.954 39.912 39.000 -0.070 0.000 1.131 231 F HN 0.345 8.827 8.300 0.489 0.112 0.527 232 D N 5.620 125.700 120.400 -0.534 0.000 2.342 232 D HA 0.109 4.700 4.640 -0.081 0.000 0.221 232 D C 0.613 176.755 176.300 -0.263 0.000 1.101 232 D CA 0.507 54.389 54.000 -0.196 0.000 0.837 232 D CB 0.502 41.332 40.800 0.049 0.000 0.938 232 D HN 0.029 7.876 8.370 -0.872 0.000 0.508 233 R N -2.892 117.119 120.500 -0.815 0.000 4.052 233 R HA -0.364 3.559 4.340 -0.696 0.000 0.436 233 R C -1.347 174.979 176.300 0.043 0.000 0.976 233 R CA 2.384 58.254 56.100 -0.384 0.000 1.625 233 R CB -0.751 29.546 30.300 -0.006 0.000 2.267 233 R HN 0.190 7.472 8.270 -1.525 0.073 0.525 234 F N -3.229 116.659 119.950 -0.103 0.000 1.827 234 F HA 0.128 4.628 4.527 -0.045 0.000 0.264 234 F C -0.634 175.132 175.800 -0.057 0.000 1.109 234 F CA 0.305 58.273 58.000 -0.053 0.000 1.264 234 F CB 1.528 40.511 39.000 -0.029 0.000 1.648 234 F HN -0.303 7.912 8.300 0.073 0.129 0.513 235 S N 1.532 117.288 115.700 0.092 0.000 2.640 235 S HA -0.024 4.396 4.470 -0.082 0.000 0.262 235 S C -0.372 174.200 174.600 -0.046 0.000 1.232 235 S CA -0.278 57.927 58.200 0.007 0.000 0.988 235 S CB 1.187 64.449 63.200 0.104 0.000 1.034 235 S HN -0.311 8.142 8.310 0.238 0.000 0.569 236 K N 0.672 121.050 120.400 -0.037 0.000 2.416 236 K HA -0.093 4.128 4.320 -0.165 0.000 0.283 236 K C -0.342 176.327 176.600 0.114 0.000 1.037 236 K CA -0.190 56.073 56.287 -0.041 0.000 0.995 236 K CB -0.505 31.985 32.500 -0.016 0.000 0.938 236 K HN 0.106 8.349 8.250 -0.012 0.000 0.475 237 H N 4.452 123.547 119.070 0.041 0.000 2.899 237 H HA -0.147 4.604 4.556 0.096 -0.137 0.303 237 H C -0.101 175.382 175.328 0.258 0.000 1.042 237 H CA -0.243 55.886 56.048 0.136 0.000 1.479 237 H CB 0.712 30.570 29.762 0.161 0.000 1.493 237 H HN 0.187 8.416 8.280 -0.085 0.000 0.534 238 D N 5.073 125.664 120.400 0.319 0.000 2.317 238 D HA 0.186 4.935 4.640 0.182 0.000 0.252 238 D C -0.756 175.620 176.300 0.127 0.000 1.174 238 D CA -0.105 54.014 54.000 0.198 0.000 0.866 238 D CB 1.087 41.959 40.800 0.119 0.000 1.127 238 D HN -0.195 8.599 8.370 0.272 -0.261 0.467 239 I N 2.051 122.608 120.570 -0.022 0.000 2.588 239 I HA -0.197 3.361 4.170 -1.020 0.000 0.283 239 I C -0.896 175.063 176.117 -0.263 0.000 1.119 239 I CA 0.702 61.710 61.300 -0.486 0.000 1.419 239 I CB 0.927 38.578 38.000 -0.582 0.000 1.394 239 I HN 0.316 8.571 8.210 0.075 0.000 0.562 240 I N 6.911 127.308 120.570 -0.288 0.000 2.188 240 I HA -0.144 3.989 4.170 -0.062 0.000 0.237 240 I C 0.157 176.208 176.117 -0.109 0.000 1.073 240 I CA 1.915 63.143 61.300 -0.121 0.000 1.359 240 I CB 0.724 38.693 38.000 -0.050 0.000 1.083 240 I HN -0.126 7.797 8.210 -0.479 0.000 0.412 241 G N -4.857 103.858 108.800 -0.142 0.000 2.428 241 G HA2 0.247 4.147 3.960 -0.099 0.000 0.304 241 G HA3 0.247 4.246 3.960 -0.017 -0.049 0.304 241 G C -3.391 171.450 174.900 -0.097 0.000 1.303 241 G CA 0.400 45.448 45.100 -0.086 0.000 0.825 241 G HN -0.584 7.577 8.290 -0.215 0.000 0.484 242 E N -2.815 117.367 120.200 -0.030 0.000 2.407 242 E HA 0.848 5.214 4.350 -0.196 -0.133 0.279 242 E C -1.923 174.704 176.600 0.044 0.000 1.012 242 E CA -1.224 55.126 56.400 -0.083 0.000 0.800 242 E CB 3.924 33.572 29.700 -0.086 0.000 1.276 242 E HN -0.056 8.315 8.360 0.018 0.000 0.452 243 F N -2.453 117.457 119.950 -0.066 0.000 2.668 243 F HA 0.539 5.033 4.527 -0.054 0.000 0.309 243 F C -2.239 173.483 175.800 -0.130 0.000 1.117 243 F CA -1.093 56.862 58.000 -0.075 0.000 0.951 243 F CB 3.454 42.421 39.000 -0.055 0.000 1.323 243 F HN 0.380 8.363 8.300 -0.530 0.000 0.451 244 K N 0.511 120.985 120.400 0.124 0.000 2.385 244 K HA 0.743 5.162 4.320 -0.152 -0.190 0.248 244 K C -1.415 175.224 176.600 0.065 0.000 0.955 244 K CA -1.735 54.545 56.287 -0.012 0.000 0.816 244 K CB 3.295 35.769 32.500 -0.044 0.000 1.250 244 K HN 0.104 8.458 8.250 0.173 0.000 0.434 245 V N 1.963 121.867 119.914 -0.017 0.000 2.498 245 V HA 0.451 4.588 4.120 0.029 0.000 0.283 245 V C -2.828 173.252 176.094 -0.024 0.000 1.015 245 V CA -3.454 58.846 62.300 -0.001 0.000 0.867 245 V CB 2.532 34.339 31.823 -0.027 0.000 1.025 245 V HN 0.174 8.310 8.190 -0.089 0.000 0.441 246 P HA 0.119 4.524 4.420 -0.024 0.000 0.267 246 P C 0.485 177.790 177.300 0.008 0.000 1.205 246 P CA -0.301 62.792 63.100 -0.011 0.000 0.765 246 P CB 0.511 32.208 31.700 -0.006 0.000 0.828 247 M N 4.097 123.715 119.600 0.030 0.000 2.213 247 M HA -0.348 4.237 4.480 0.175 0.000 0.263 247 M C 2.229 178.597 176.300 0.113 0.000 1.062 247 M CA 1.739 57.116 55.300 0.130 0.000 1.105 247 M CB -0.976 31.695 32.600 0.119 0.000 1.385 247 M HN -0.037 8.254 8.290 0.001 0.000 0.417 248 N N -2.850 115.874 118.700 0.039 0.000 2.289 248 N HA -0.224 4.552 4.740 0.061 0.000 0.184 248 N C 0.988 176.515 175.510 0.029 0.000 1.016 248 N CA 2.274 55.346 53.050 0.037 0.000 0.872 248 N CB -0.261 38.233 38.487 0.011 0.000 0.973 248 N HN -0.230 8.123 8.380 0.014 0.035 0.433 249 T N -4.651 109.908 114.554 0.007 0.000 3.067 249 T HA -0.121 4.230 4.350 0.001 0.000 0.261 249 T C 0.577 175.248 174.700 -0.048 0.000 1.110 249 T CA 1.031 63.126 62.100 -0.009 0.000 1.113 249 T CB 0.589 69.453 68.868 -0.006 0.000 0.917 249 T HN -0.499 7.566 8.240 0.006 0.179 0.499 250 V N 4.772 124.617 119.914 -0.115 0.000 2.408 250 V HA -0.071 3.910 4.120 -0.231 0.000 0.267 250 V C -0.786 175.121 176.094 -0.312 0.000 1.047 250 V CA -0.738 61.368 62.300 -0.323 0.000 0.937 250 V CB -0.186 31.235 31.823 -0.670 0.000 0.999 250 V HN -0.702 7.287 8.190 -0.069 0.159 0.472 251 D N 6.362 126.650 120.400 -0.185 0.000 2.338 251 D HA -0.080 4.602 4.640 0.070 0.000 0.255 251 D C -0.599 175.682 176.300 -0.031 0.000 1.237 251 D CA -0.171 53.808 54.000 -0.035 0.000 0.883 251 D CB 0.087 40.888 40.800 0.002 0.000 1.087 251 D HN 0.228 8.507 8.370 -0.151 0.000 0.485 252 F N 6.469 126.529 119.950 0.184 0.000 2.640 252 F HA 0.191 4.838 4.527 0.200 0.000 0.331 252 F C 0.343 176.282 175.800 0.232 0.000 1.200 252 F CA -0.821 57.323 58.000 0.239 0.000 1.278 252 F CB -1.262 37.958 39.000 0.366 0.000 1.571 252 F HN 0.300 8.907 8.300 0.512 0.000 0.576 253 G N 1.185 110.125 108.800 0.233 0.000 2.518 253 G HA2 -0.054 3.918 3.960 0.021 0.000 0.213 253 G HA3 -0.054 3.915 3.960 0.016 0.000 0.213 253 G C -0.212 174.615 174.900 -0.121 0.000 1.226 253 G CA 1.129 46.257 45.100 0.047 0.000 0.822 253 G HN -0.331 7.980 8.290 0.171 0.081 0.546 254 H N -1.398 117.776 119.070 0.172 0.000 4.610 254 H HA 0.229 4.887 4.556 0.170 0.000 0.219 254 H C -0.938 174.481 175.328 0.151 0.000 1.417 254 H CA -0.565 55.570 56.048 0.145 0.000 0.949 254 H CB 1.884 31.696 29.762 0.084 0.000 1.289 254 H HN -0.048 8.335 8.280 0.172 0.000 0.502 255 V N -0.245 119.808 119.914 0.233 0.000 2.448 255 V HA 0.216 4.562 4.120 0.153 -0.134 0.295 255 V C -0.427 175.687 176.094 0.033 0.000 1.025 255 V CA -0.752 61.622 62.300 0.124 0.000 0.859 255 V CB 1.127 32.999 31.823 0.080 0.000 0.988 255 V HN -0.027 8.350 8.190 0.312 0.000 0.431 256 T N 10.337 124.875 114.554 -0.027 0.000 2.723 256 T HA 0.080 4.374 4.350 -0.092 0.000 0.297 256 T C -1.852 172.701 174.700 -0.244 0.000 0.925 256 T CA 0.690 62.719 62.100 -0.118 0.000 1.030 256 T CB 0.416 69.203 68.868 -0.135 0.000 0.905 256 T HN 0.650 8.898 8.240 0.012 0.000 0.502 257 E N 9.109 129.167 120.200 -0.238 0.000 2.185 257 E HA 0.562 4.840 4.350 -0.464 -0.206 0.261 257 E C -1.197 175.223 176.600 -0.299 0.000 0.879 257 E CA -1.676 54.536 56.400 -0.314 0.000 0.756 257 E CB 2.222 31.811 29.700 -0.185 0.000 1.152 257 E HN 0.435 8.697 8.360 -0.164 0.000 0.416 258 E N 3.512 123.447 120.200 -0.442 0.000 2.388 258 E HA 0.343 4.631 4.350 -0.104 0.000 0.280 258 E C -1.669 174.808 176.600 -0.205 0.000 1.019 258 E CA -1.432 54.828 56.400 -0.233 0.000 0.806 258 E CB 2.869 32.489 29.700 -0.133 0.000 1.246 258 E HN -0.040 7.891 8.360 -0.715 0.000 0.443 259 W N 0.380 121.650 121.300 -0.050 0.000 2.345 259 W HA 0.019 4.715 4.660 0.060 0.000 0.308 259 W C -0.008 176.479 176.519 -0.054 0.000 1.273 259 W CA 0.365 57.709 57.345 -0.002 0.000 1.243 259 W CB 0.576 30.028 29.460 -0.012 0.000 1.260 259 W HN 0.250 8.551 8.180 0.202 0.000 0.509 260 R N 4.155 124.711 120.500 0.093 0.000 2.599 260 R HA 0.389 4.589 4.340 -0.233 0.000 0.295 260 R C -1.499 174.522 176.300 -0.465 0.000 0.963 260 R CA -2.219 53.653 56.100 -0.382 0.000 0.883 260 R CB 3.898 33.646 30.300 -0.920 0.000 1.171 260 R HN -0.184 8.208 8.270 0.203 0.000 0.450 261 D N 0.832 121.033 120.400 -0.332 0.000 2.304 261 D HA 0.025 4.706 4.640 0.068 0.000 0.250 261 D C -0.548 175.797 176.300 0.075 0.000 1.107 261 D CA -0.306 53.657 54.000 -0.061 0.000 0.885 261 D CB 0.548 41.331 40.800 -0.030 0.000 1.192 261 D HN 0.190 8.394 8.370 -0.276 0.000 0.436 262 L N 2.069 123.439 121.223 0.244 0.000 2.315 262 L HA -0.018 4.602 4.340 0.467 0.000 0.283 262 L C -0.127 176.829 176.870 0.144 0.000 1.089 262 L CA -0.011 55.003 54.840 0.291 0.000 0.833 262 L CB -0.243 41.949 42.059 0.223 0.000 1.170 262 L HN -0.125 8.229 8.230 0.206 0.000 0.442 263 Q N 3.402 123.279 119.800 0.130 0.000 2.230 263 Q HA 0.202 4.575 4.340 0.055 0.000 0.248 263 Q C 0.024 176.048 176.000 0.041 0.000 0.915 263 Q CA -1.797 54.048 55.803 0.070 0.000 0.900 263 Q CB 2.588 31.365 28.738 0.066 0.000 1.229 263 Q HN -0.164 8.216 8.270 0.184 0.000 0.439 264 S N 2.586 118.300 115.700 0.025 0.000 2.481 264 S HA -0.073 4.397 4.470 -0.000 0.000 0.282 264 S C -0.300 174.301 174.600 0.002 0.000 1.243 264 S CA 1.201 59.406 58.200 0.008 0.000 1.078 264 S CB 0.267 63.473 63.200 0.009 0.000 0.916 264 S HN 0.256 8.582 8.310 0.027 0.000 0.495 265 A N 7.216 130.025 122.820 -0.019 0.000 2.312 265 A HA 0.165 4.485 4.320 -0.001 0.000 0.328 265 A C -0.825 176.749 177.584 -0.017 0.000 1.158 265 A CA -0.497 51.529 52.037 -0.019 0.000 0.821 265 A CB 1.407 20.380 19.000 -0.045 0.000 1.170 265 A HN 0.057 8.187 8.150 -0.034 0.000 0.490 266 E N 2.375 122.577 120.200 0.003 0.000 2.400 266 E HA 0.147 4.503 4.350 0.010 0.000 0.232 266 E C -1.198 175.419 176.600 0.028 0.000 0.988 266 E CA -0.607 55.801 56.400 0.013 0.000 0.823 266 E CB -1.063 28.646 29.700 0.015 0.000 1.246 266 E HN 0.211 8.576 8.360 0.009 0.000 0.441 267 K N 0.000 120.424 120.400 0.041 0.000 2.780 267 K HA 0.000 4.361 4.320 0.068 0.000 0.191 267 K CA 0.000 56.337 56.287 0.084 0.000 0.838 267 K CB 0.000 32.581 32.500 0.135 0.000 1.064 267 K HN 0.000 8.260 8.250 0.017 0.000 0.543