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 1vsq_1_C DATA FIRST_RESID 159 DATA SEQUENCE NDYMVIGLAR IDDRLIHGQV ATRWTKETNV SRIIVVSDEV AADTVRKTLL DATA SEQUENCE TQVAPPGVTA HVVDVAKMIR VYNNPKYAGE RVMLLFTNPT DVERLVEGGV DATA SEQUENCE KITSVNVGGM AFRQGKTQVN NAVSVDEKDI EAFKKLNARG IELEVRKVST DATA SEQUENCE DPKLKMMDLI SKIDK 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 159 N HA 0.000 4.870 4.740 0.217 0.000 0.220 159 N C 0.000 175.506 175.510 -0.007 0.000 1.280 159 N CA 0.000 53.145 53.050 0.158 0.000 0.885 159 N CB 0.000 38.538 38.487 0.085 0.000 1.341 160 D N 0.158 120.401 120.400 -0.261 0.000 2.413 160 D HA 0.054 4.556 4.640 -0.230 0.000 0.237 160 D C -0.671 175.224 176.300 -0.674 0.000 1.171 160 D CA 0.408 54.143 54.000 -0.441 0.000 0.839 160 D CB -0.594 39.907 40.800 -0.498 0.000 0.950 160 D HN 0.263 8.464 8.370 -0.282 0.000 0.499 161 Y N -3.479 116.794 120.300 -0.044 0.000 3.267 161 Y HA 0.230 4.701 4.550 -0.133 0.000 0.326 161 Y C -0.380 175.425 175.900 -0.160 0.000 1.464 161 Y CA -1.674 56.322 58.100 -0.174 0.000 0.870 161 Y CB 1.296 39.507 38.460 -0.416 0.000 1.253 161 Y HN -0.656 7.454 8.280 -0.059 0.134 0.792 162 M N -0.532 119.004 119.600 -0.107 0.000 2.240 162 M HA 0.000 4.755 4.480 0.071 -0.233 0.317 162 M C -1.008 175.377 176.300 0.140 0.000 1.087 162 M CA 1.419 56.727 55.300 0.013 0.000 1.176 162 M CB 1.132 33.718 32.600 -0.023 0.000 1.439 162 M HN 0.258 8.309 8.290 -0.399 0.000 0.452 163 V N 1.335 121.334 119.914 0.141 0.000 2.357 163 V HA 0.247 4.474 4.120 0.178 0.000 0.284 163 V C -1.234 174.952 176.094 0.154 0.000 1.018 163 V CA -2.006 60.384 62.300 0.149 0.000 0.841 163 V CB 1.079 32.961 31.823 0.099 0.000 0.991 163 V HN 0.034 8.296 8.190 0.120 0.000 0.437 164 I N 8.661 129.336 120.570 0.176 0.000 2.471 164 I HA -0.108 4.279 4.170 0.150 -0.127 0.294 164 I C 0.950 177.139 176.117 0.120 0.000 1.123 164 I CA 0.499 61.890 61.300 0.151 0.000 1.336 164 I CB -1.103 36.988 38.000 0.152 0.000 1.430 164 I HN 0.724 9.053 8.210 0.199 0.000 0.533 165 G N 8.575 117.440 108.800 0.109 0.000 2.408 165 G HA2 -0.152 3.860 3.960 0.086 0.000 0.217 165 G HA3 -0.152 3.862 3.960 0.090 0.000 0.217 165 G C -0.771 174.195 174.900 0.109 0.000 1.150 165 G CA 0.865 46.022 45.100 0.096 0.000 0.776 165 G HN 0.196 8.550 8.290 0.108 0.000 0.542 166 L N -2.357 118.941 121.223 0.126 0.000 2.731 166 L HA 0.163 4.592 4.340 0.149 0.000 0.256 166 L C -3.018 173.948 176.870 0.161 0.000 0.947 166 L CA 0.547 55.480 54.840 0.155 0.000 0.914 166 L CB 2.893 45.069 42.059 0.195 0.000 1.470 166 L HN -0.960 7.325 8.230 0.119 0.016 0.421 167 A N 4.250 127.182 122.820 0.186 0.000 2.328 167 A HA 0.547 5.123 4.320 0.187 -0.145 0.318 167 A C -2.124 175.581 177.584 0.203 0.000 1.347 167 A CA -1.372 50.796 52.037 0.219 0.000 0.842 167 A CB 0.927 20.093 19.000 0.278 0.000 1.148 167 A HN 0.515 8.778 8.150 0.188 0.000 0.499 168 R N 5.421 125.995 120.500 0.124 0.000 2.338 168 R HA 0.684 5.236 4.340 0.074 -0.168 0.317 168 R C -1.293 175.036 176.300 0.049 0.000 0.968 168 R CA -1.800 54.326 56.100 0.043 0.000 0.849 168 R CB 2.738 32.975 30.300 -0.104 0.000 1.128 168 R HN -0.019 8.294 8.270 0.071 0.000 0.448 169 I N 6.645 127.262 120.570 0.078 0.000 2.331 169 I HA 0.191 4.601 4.170 0.154 -0.147 0.292 169 I C -1.973 174.138 176.117 -0.009 0.000 0.998 169 I CA -0.098 61.262 61.300 0.101 0.000 1.267 169 I CB 1.258 39.352 38.000 0.157 0.000 1.386 169 I HN 0.378 8.634 8.210 0.077 0.000 0.476 170 D N 6.576 126.954 120.400 -0.036 0.000 2.614 170 D HA 0.445 5.292 4.640 -0.120 -0.279 0.203 170 D C -0.103 176.137 176.300 -0.100 0.000 1.312 170 D CA -0.258 53.670 54.000 -0.121 0.000 0.889 170 D CB 3.202 43.867 40.800 -0.224 0.000 1.615 170 D HN 0.794 9.057 8.370 0.002 0.109 0.567 171 D N 7.067 127.416 120.400 -0.086 0.000 2.384 171 D HA -0.165 4.452 4.640 -0.039 0.000 0.222 171 D C 0.320 176.571 176.300 -0.082 0.000 0.976 171 D CA 1.749 55.711 54.000 -0.062 0.000 0.915 171 D CB 0.136 40.908 40.800 -0.048 0.000 0.896 171 D HN 0.014 8.334 8.370 -0.085 0.000 0.523 172 R N -4.654 115.764 120.500 -0.137 0.000 2.334 172 R HA 0.038 4.336 4.340 -0.071 0.000 0.212 172 R C 0.384 176.634 176.300 -0.083 0.000 0.897 172 R CA -0.508 55.522 56.100 -0.117 0.000 1.056 172 R CB 0.777 30.964 30.300 -0.187 0.000 1.046 172 R HN -0.171 8.350 8.270 -0.194 -0.368 0.513 173 L N -3.660 117.505 121.223 -0.097 0.000 4.565 173 L HA -0.559 3.729 4.340 -0.086 0.000 0.053 173 L C -0.276 176.584 176.870 -0.017 0.000 3.654 173 L CA 2.783 57.583 54.840 -0.067 0.000 1.224 173 L CB -1.639 40.390 42.059 -0.051 0.000 3.186 173 L HN -0.144 7.838 8.230 -0.120 0.176 0.916 174 I N 0.346 120.924 120.570 0.014 0.000 2.315 174 I HA 0.042 4.253 4.170 0.068 0.000 0.291 174 I C -1.466 174.731 176.117 0.132 0.000 1.006 174 I CA -0.434 60.900 61.300 0.057 0.000 1.265 174 I CB 0.357 38.364 38.000 0.012 0.000 1.387 174 I HN -0.431 7.778 8.210 -0.003 0.000 0.475 175 H N 4.153 123.185 119.070 -0.062 0.000 2.877 175 H HA 0.247 4.784 4.556 -0.032 0.000 0.347 175 H C -0.281 175.028 175.328 -0.032 0.000 1.042 175 H CA -1.514 54.508 56.048 -0.044 0.000 1.276 175 H CB 1.937 31.670 29.762 -0.049 0.000 1.681 175 H HN 0.126 8.534 8.280 0.213 0.000 0.521 176 G N 3.499 112.214 108.800 -0.141 0.000 2.575 176 G HA2 -0.493 3.416 3.960 -0.086 0.000 0.267 176 G HA3 -0.493 3.325 3.960 -0.237 0.000 0.267 176 G C 0.371 175.178 174.900 -0.155 0.000 1.264 176 G CA 0.819 45.817 45.100 -0.170 0.000 0.935 176 G HN 0.322 8.594 8.290 -0.030 0.000 0.568 177 Q N 1.109 120.835 119.800 -0.124 0.000 2.322 177 Q HA -0.011 4.309 4.340 -0.035 0.000 0.203 177 Q C 1.718 177.700 176.000 -0.030 0.000 0.923 177 Q CA 0.540 56.312 55.803 -0.051 0.000 0.949 177 Q CB -0.297 28.432 28.738 -0.014 0.000 1.039 177 Q HN 0.269 8.465 8.270 -0.123 0.000 0.496 178 V N 1.105 120.917 119.914 -0.170 0.000 2.343 178 V HA -0.520 3.664 4.120 0.107 0.000 0.247 178 V C 0.876 176.958 176.094 -0.020 0.000 1.051 178 V CA 4.547 66.764 62.300 -0.139 0.000 1.036 178 V CB -0.496 31.015 31.823 -0.519 0.000 0.654 178 V HN -0.427 7.463 8.190 -0.334 0.100 0.451 179 A N -2.617 120.175 122.820 -0.047 0.000 1.929 179 A HA -0.245 4.099 4.320 0.039 0.000 0.216 179 A C 1.932 179.574 177.584 0.096 0.000 1.176 179 A CA 2.942 54.997 52.037 0.030 0.000 0.628 179 A CB -0.344 18.658 19.000 0.004 0.000 0.816 179 A HN 0.157 8.244 8.150 -0.105 0.000 0.444 180 T N 0.787 115.381 114.554 0.068 0.000 2.701 180 T HA -0.402 3.981 4.350 0.056 0.000 0.263 180 T C 1.904 176.666 174.700 0.104 0.000 1.040 180 T CA 4.796 66.936 62.100 0.067 0.000 1.147 180 T CB -0.245 68.644 68.868 0.035 0.000 0.865 180 T HN -0.279 7.902 8.240 0.032 0.078 0.426 181 R N 1.467 122.051 120.500 0.140 0.000 2.081 181 R HA -0.334 4.043 4.340 0.063 0.000 0.235 181 R C 2.190 178.578 176.300 0.146 0.000 1.131 181 R CA 3.639 59.815 56.100 0.127 0.000 0.960 181 R CB -0.089 30.298 30.300 0.144 0.000 0.856 181 R HN 0.121 8.363 8.270 0.134 0.108 0.436 182 W N -2.823 118.477 121.300 -0.001 0.000 2.402 182 W HA -0.067 4.601 4.660 0.013 0.000 0.286 182 W C 2.447 178.973 176.519 0.012 0.000 1.221 182 W CA 3.251 60.603 57.345 0.011 0.000 1.257 182 W CB -0.492 28.981 29.460 0.022 0.000 1.120 182 W HN 0.063 8.605 8.180 0.603 0.000 0.551 183 T N 2.909 117.595 114.554 0.219 0.000 2.737 183 T HA -0.281 4.148 4.350 0.132 0.000 0.265 183 T C 2.087 176.832 174.700 0.074 0.000 1.038 183 T CA 4.239 66.415 62.100 0.125 0.000 1.144 183 T CB -0.640 68.283 68.868 0.090 0.000 0.866 183 T HN -0.064 8.206 8.240 0.228 0.107 0.434 184 K N 0.368 120.801 120.400 0.054 0.000 2.057 184 K HA -0.246 4.089 4.320 0.024 0.000 0.206 184 K C 3.039 179.638 176.600 -0.002 0.000 1.050 184 K CA 3.494 59.794 56.287 0.022 0.000 0.935 184 K CB -0.314 32.194 32.500 0.014 0.000 0.715 184 K HN -0.461 7.830 8.250 0.068 0.000 0.439 185 E N 0.106 120.289 120.200 -0.029 0.000 2.106 185 E HA -0.175 4.135 4.350 -0.067 0.000 0.192 185 E C 1.671 178.238 176.600 -0.056 0.000 0.984 185 E CA 2.648 59.000 56.400 -0.080 0.000 0.806 185 E CB 0.151 29.739 29.700 -0.187 0.000 0.750 185 E HN -0.119 8.228 8.360 -0.022 0.000 0.458 186 T N -5.547 108.997 114.554 -0.017 0.000 3.148 186 T HA -0.063 4.285 4.350 -0.002 0.000 0.253 186 T C -0.269 174.451 174.700 0.034 0.000 1.134 186 T CA 0.128 62.241 62.100 0.021 0.000 1.051 186 T CB 0.394 69.315 68.868 0.089 0.000 0.959 186 T HN -0.156 7.978 8.240 0.006 0.110 0.525 187 N N -0.341 118.374 118.700 0.026 0.000 2.725 187 N HA -0.386 4.369 4.740 0.026 0.000 0.251 187 N C -1.629 173.908 175.510 0.045 0.000 1.031 187 N CA 1.196 54.264 53.050 0.030 0.000 0.720 187 N CB -1.078 37.422 38.487 0.021 0.000 0.930 187 N HN -0.538 7.643 8.380 0.017 0.210 0.543 188 V N -1.394 118.554 119.914 0.056 0.000 2.435 188 V HA 0.090 4.249 4.120 0.065 0.000 0.290 188 V C -0.281 175.847 176.094 0.058 0.000 1.030 188 V CA -0.867 61.472 62.300 0.064 0.000 0.881 188 V CB 0.905 32.775 31.823 0.078 0.000 0.983 188 V HN -0.005 8.220 8.190 0.058 0.000 0.445 189 S N 3.522 119.258 115.700 0.062 0.000 2.523 189 S HA 0.107 4.606 4.470 0.048 0.000 0.217 189 S C -0.262 174.380 174.600 0.070 0.000 0.996 189 S CA 0.255 58.490 58.200 0.059 0.000 0.921 189 S CB 1.806 65.042 63.200 0.060 0.000 0.829 189 S HN 0.225 8.575 8.310 0.067 0.000 0.495 190 R N 0.356 120.904 120.500 0.080 0.000 2.673 190 R HA 0.616 5.146 4.340 0.101 -0.129 0.281 190 R C -2.618 173.727 176.300 0.074 0.000 0.991 190 R CA -0.421 55.741 56.100 0.103 0.000 0.896 190 R CB 4.348 34.733 30.300 0.141 0.000 1.201 190 R HN -0.797 7.471 8.270 0.076 0.048 0.457 191 I N 1.907 122.516 120.570 0.065 0.000 2.499 191 I HA 0.353 4.656 4.170 0.014 -0.124 0.288 191 I C -1.983 174.153 176.117 0.032 0.000 1.048 191 I CA -0.757 60.556 61.300 0.021 0.000 1.062 191 I CB 3.951 41.944 38.000 -0.012 0.000 1.238 191 I HN 0.771 9.025 8.210 0.073 0.000 0.426 192 I N 6.678 127.238 120.570 -0.017 0.000 2.406 192 I HA 0.271 4.602 4.170 0.062 -0.124 0.290 192 I C -1.675 174.366 176.117 -0.126 0.000 0.999 192 I CA -1.149 60.135 61.300 -0.026 0.000 1.124 192 I CB 2.686 40.650 38.000 -0.060 0.000 1.289 192 I HN 0.483 8.664 8.210 -0.050 0.000 0.441 193 V N 7.424 127.283 119.914 -0.093 0.000 2.407 193 V HA 0.141 4.124 4.120 -0.228 0.000 0.278 193 V C -1.434 174.589 176.094 -0.118 0.000 1.037 193 V CA -0.960 61.255 62.300 -0.141 0.000 0.900 193 V CB 1.215 32.987 31.823 -0.084 0.000 0.983 193 V HN 0.948 9.003 8.190 -0.030 0.117 0.459 194 V N 8.561 128.375 119.914 -0.166 0.000 2.293 194 V HA 0.626 4.980 4.120 0.002 -0.233 0.275 194 V C -1.422 174.703 176.094 0.052 0.000 1.021 194 V CA -0.842 61.450 62.300 -0.014 0.000 0.815 194 V CB 0.596 32.489 31.823 0.117 0.000 1.025 194 V HN -0.028 7.981 8.190 -0.302 0.000 0.448 195 S N 4.979 120.698 115.700 0.031 0.000 2.582 195 S HA 0.273 4.775 4.470 0.053 0.000 0.287 195 S C -1.101 173.509 174.600 0.017 0.000 1.146 195 S CA -0.800 57.419 58.200 0.032 0.000 0.941 195 S CB 1.742 64.951 63.200 0.015 0.000 1.115 195 S HN -0.134 8.186 8.310 0.017 0.000 0.458 196 D N 8.263 128.672 120.400 0.015 0.000 2.183 196 D HA -0.230 4.415 4.640 0.008 0.000 0.203 196 D C 1.675 177.976 176.300 0.002 0.000 0.969 196 D CA 3.009 57.013 54.000 0.007 0.000 0.842 196 D CB -0.059 40.744 40.800 0.004 0.000 0.957 196 D HN 0.652 9.034 8.370 0.019 0.000 0.484 197 E N -0.952 119.248 120.200 0.001 0.000 2.047 197 E HA -0.260 4.087 4.350 -0.004 0.000 0.191 197 E C 1.607 178.205 176.600 -0.004 0.000 0.987 197 E CA 2.377 58.775 56.400 -0.003 0.000 0.799 197 E CB -0.048 29.649 29.700 -0.006 0.000 0.752 197 E HN -0.406 7.956 8.360 0.003 0.000 0.449 198 V N -1.422 118.490 119.914 -0.004 0.000 2.379 198 V HA -0.250 3.865 4.120 -0.008 0.000 0.245 198 V C 2.189 178.281 176.094 -0.004 0.000 1.044 198 V CA 2.249 64.545 62.300 -0.007 0.000 1.036 198 V CB -0.326 31.490 31.823 -0.011 0.000 0.664 198 V HN -0.786 7.402 8.190 -0.002 0.000 0.453 199 A N 0.010 122.830 122.820 -0.001 0.000 2.024 199 A HA -0.292 4.029 4.320 0.002 0.000 0.220 199 A C 0.394 177.979 177.584 0.002 0.000 1.164 199 A CA 2.529 54.567 52.037 0.002 0.000 0.643 199 A CB -0.593 18.410 19.000 0.005 0.000 0.806 199 A HN -0.205 7.945 8.150 -0.000 0.000 0.451 200 A N -4.735 118.085 122.820 0.000 0.000 2.208 200 A HA 0.071 4.391 4.320 0.001 0.000 0.209 200 A C -0.567 177.017 177.584 -0.001 0.000 1.161 200 A CA -0.020 52.017 52.037 -0.000 0.000 0.782 200 A CB 0.392 19.391 19.000 -0.001 0.000 0.816 200 A HN -0.643 7.365 8.150 -0.001 0.142 0.477 201 D N -0.244 120.155 120.400 -0.002 0.000 2.467 201 D HA 0.265 4.903 4.640 -0.002 0.000 0.220 201 D C 0.406 176.704 176.300 -0.002 0.000 1.103 201 D CA -1.403 52.595 54.000 -0.003 0.000 0.886 201 D CB -0.178 40.619 40.800 -0.004 0.000 1.025 201 D HN -0.163 7.992 8.370 -0.002 0.215 0.514 202 T N 2.722 117.275 114.554 -0.001 0.000 2.867 202 T HA -0.331 4.020 4.350 0.001 0.000 0.268 202 T C 1.594 176.293 174.700 -0.002 0.000 1.057 202 T CA 3.162 65.262 62.100 -0.000 0.000 1.136 202 T CB 0.134 69.003 68.868 0.001 0.000 0.874 202 T HN -0.054 8.186 8.240 -0.001 0.000 0.466 203 V N 1.952 121.864 119.914 -0.002 0.000 2.307 203 V HA -0.466 3.653 4.120 -0.002 0.000 0.245 203 V C 1.421 177.512 176.094 -0.004 0.000 1.045 203 V CA 4.359 66.657 62.300 -0.003 0.000 1.024 203 V CB -0.228 31.594 31.823 -0.002 0.000 0.651 203 V HN -0.357 7.935 8.190 -0.002 -0.103 0.449 204 R N -1.166 119.331 120.500 -0.005 0.000 2.081 204 R HA -0.362 3.974 4.340 -0.007 0.000 0.235 204 R C 1.645 177.939 176.300 -0.010 0.000 1.131 204 R CA 3.342 59.437 56.100 -0.007 0.000 0.960 204 R CB -0.250 30.046 30.300 -0.008 0.000 0.856 204 R HN -0.596 8.081 8.270 -0.004 -0.410 0.436 205 K N -1.514 118.881 120.400 -0.008 0.000 2.063 205 K HA -0.316 3.995 4.320 -0.014 0.000 0.208 205 K C 2.156 178.749 176.600 -0.012 0.000 1.048 205 K CA 3.578 59.859 56.287 -0.010 0.000 0.928 205 K CB -0.273 32.224 32.500 -0.005 0.000 0.713 205 K HN -0.257 7.989 8.250 -0.006 0.000 0.442 206 T N 2.663 117.212 114.554 -0.008 0.000 2.708 206 T HA -0.335 4.010 4.350 -0.010 0.000 0.266 206 T C 1.998 176.691 174.700 -0.012 0.000 1.037 206 T CA 4.895 66.989 62.100 -0.009 0.000 1.146 206 T CB -0.035 68.829 68.868 -0.005 0.000 0.865 206 T HN -0.454 7.777 8.240 -0.006 0.006 0.435 207 L N 0.925 122.142 121.223 -0.010 0.000 2.046 207 L HA -0.392 3.942 4.340 -0.010 0.000 0.208 207 L C 2.090 178.951 176.870 -0.015 0.000 1.077 207 L CA 3.417 58.251 54.840 -0.010 0.000 0.747 207 L CB -0.340 41.714 42.059 -0.008 0.000 0.896 207 L HN -0.505 7.720 8.230 -0.009 0.000 0.432 208 L N -3.140 118.072 121.223 -0.018 0.000 2.046 208 L HA -0.352 3.975 4.340 -0.021 0.000 0.208 208 L C 2.565 179.414 176.870 -0.035 0.000 1.077 208 L CA 3.025 57.850 54.840 -0.025 0.000 0.747 208 L CB -0.345 41.697 42.059 -0.029 0.000 0.896 208 L HN 0.203 8.423 8.230 -0.017 0.000 0.432 209 T N -4.106 110.426 114.554 -0.038 0.000 2.867 209 T HA -0.300 4.006 4.350 -0.073 0.000 0.268 209 T C 2.229 176.906 174.700 -0.039 0.000 1.057 209 T CA 2.907 64.977 62.100 -0.050 0.000 1.136 209 T CB -0.255 68.587 68.868 -0.044 0.000 0.874 209 T HN -0.072 8.150 8.240 -0.030 0.000 0.466 210 Q N 1.181 120.965 119.800 -0.026 0.000 2.389 210 Q HA -0.021 4.307 4.340 -0.020 0.000 0.204 210 Q C 1.032 177.021 176.000 -0.018 0.000 0.944 210 Q CA 2.101 57.892 55.803 -0.019 0.000 0.908 210 Q CB 0.482 29.213 28.738 -0.013 0.000 1.002 210 Q HN -0.175 7.972 8.270 -0.023 0.110 0.493 211 V N -7.421 112.481 119.914 -0.020 0.000 3.271 211 V HA 0.311 4.423 4.120 -0.013 0.000 0.327 211 V C -0.836 175.245 176.094 -0.021 0.000 1.389 211 V CA -1.378 60.912 62.300 -0.016 0.000 1.156 211 V CB -0.483 31.332 31.823 -0.012 0.000 1.103 211 V HN -0.632 7.398 8.190 -0.023 0.146 0.453 212 A N 3.161 125.963 122.820 -0.031 0.000 2.522 212 A HA 0.095 4.392 4.320 -0.038 0.000 0.256 212 A C -1.689 175.880 177.584 -0.025 0.000 1.086 212 A CA -1.439 50.575 52.037 -0.039 0.000 0.763 212 A CB -0.850 18.111 19.000 -0.064 0.000 1.024 212 A HN -0.883 7.073 8.150 -0.034 0.173 0.502 213 P HA 0.017 4.435 4.420 -0.003 0.000 0.264 213 P C -1.997 175.300 177.300 -0.004 0.000 1.173 213 P CA -0.984 62.113 63.100 -0.004 0.000 0.761 213 P CB -0.475 31.228 31.700 0.006 0.000 0.794 214 P HA -0.091 4.327 4.420 -0.002 0.000 0.264 214 P C 0.920 178.223 177.300 0.006 0.000 1.193 214 P CA 0.636 63.736 63.100 0.001 0.000 0.763 214 P CB 0.325 32.026 31.700 0.003 0.000 0.810 215 G N 2.555 111.359 108.800 0.006 0.000 2.212 215 G HA2 -0.256 3.713 3.960 0.014 0.000 0.266 215 G HA3 -0.256 3.713 3.960 0.015 0.000 0.266 215 G C -0.850 174.060 174.900 0.016 0.000 0.978 215 G CA -0.055 45.053 45.100 0.013 0.000 0.632 215 G HN 0.263 8.555 8.290 0.003 0.000 0.537 216 V N 1.633 121.552 119.914 0.008 0.000 2.513 216 V HA 0.163 4.477 4.120 0.022 -0.181 0.299 216 V C -0.749 175.332 176.094 -0.023 0.000 1.035 216 V CA -1.534 60.770 62.300 0.006 0.000 0.889 216 V CB 1.921 33.749 31.823 0.008 0.000 0.988 216 V HN -0.411 7.673 8.190 0.002 0.107 0.440 217 T N 4.113 118.648 114.554 -0.031 0.000 2.829 217 T HA 0.297 4.561 4.350 -0.143 0.000 0.282 217 T C -1.517 173.030 174.700 -0.255 0.000 0.990 217 T CA -1.497 60.519 62.100 -0.140 0.000 1.028 217 T CB 1.435 70.257 68.868 -0.077 0.000 0.951 217 T HN 0.183 8.429 8.240 0.010 0.000 0.460 218 A N 4.543 127.153 122.820 -0.351 0.000 2.318 218 A HA 0.625 5.003 4.320 -0.185 -0.168 0.324 218 A C -1.129 176.169 177.584 -0.475 0.000 1.170 218 A CA -1.446 50.417 52.037 -0.290 0.000 0.810 218 A CB 2.097 21.007 19.000 -0.151 0.000 1.198 218 A HN 0.366 8.326 8.150 -0.318 0.000 0.484 219 H N 2.416 121.465 119.070 -0.035 0.000 2.679 219 H HA 0.369 4.912 4.556 -0.022 0.000 0.367 219 H C -1.508 173.793 175.328 -0.046 0.000 1.162 219 H CA -1.090 54.937 56.048 -0.036 0.000 1.181 219 H CB 3.733 33.467 29.762 -0.046 0.000 1.693 219 H HN 0.771 9.026 8.280 -0.042 0.000 0.538 220 V N 2.976 122.945 119.914 0.093 0.000 2.443 220 V HA 0.305 4.559 4.120 0.009 -0.128 0.293 220 V C -1.434 174.677 176.094 0.029 0.000 1.021 220 V CA -0.878 61.441 62.300 0.031 0.000 0.848 220 V CB 1.059 32.889 31.823 0.012 0.000 0.998 220 V HN 0.322 8.590 8.190 0.129 0.000 0.424 221 V N 3.177 123.097 119.914 0.011 0.000 3.181 221 V HA 0.594 4.721 4.120 0.012 0.000 0.308 221 V C -2.450 173.650 176.094 0.010 0.000 1.214 221 V CA -3.390 58.915 62.300 0.008 0.000 1.053 221 V CB 3.096 34.916 31.823 -0.004 0.000 1.069 221 V HN 0.728 8.917 8.190 -0.001 0.000 0.441 222 D N -1.382 119.026 120.400 0.014 0.000 2.388 222 D HA 0.241 4.936 4.640 0.023 -0.041 0.254 222 D C 1.390 177.708 176.300 0.031 0.000 1.111 222 D CA -1.296 52.717 54.000 0.020 0.000 0.993 222 D CB 1.592 42.400 40.800 0.013 0.000 1.118 222 D HN -0.112 8.264 8.370 0.011 0.000 0.502 223 V N -0.108 119.829 119.914 0.038 0.000 2.332 223 V HA -0.497 3.669 4.120 0.076 0.000 0.248 223 V C 1.627 177.734 176.094 0.021 0.000 1.055 223 V CA 4.959 67.284 62.300 0.043 0.000 1.038 223 V CB -0.347 31.491 31.823 0.024 0.000 0.651 223 V HN -0.216 8.152 8.190 0.034 -0.157 0.450 224 A N -1.210 121.616 122.820 0.010 0.000 1.902 224 A HA -0.295 4.025 4.320 -0.001 0.000 0.217 224 A C 1.923 179.512 177.584 0.009 0.000 1.181 224 A CA 3.044 55.083 52.037 0.004 0.000 0.623 224 A CB -0.760 18.241 19.000 0.001 0.000 0.818 224 A HN -0.092 8.063 8.150 0.009 0.000 0.443 225 K N -1.242 119.164 120.400 0.011 0.000 2.097 225 K HA -0.271 4.054 4.320 0.008 0.000 0.205 225 K C 1.979 178.586 176.600 0.011 0.000 1.050 225 K CA 2.728 59.020 56.287 0.009 0.000 0.938 225 K CB 0.161 32.665 32.500 0.006 0.000 0.718 225 K HN 0.556 9.519 8.250 0.011 -0.706 0.442 226 M N 0.621 120.233 119.600 0.020 0.000 2.117 226 M HA -0.305 4.178 4.480 0.006 0.000 0.262 226 M C 1.543 177.872 176.300 0.048 0.000 1.065 226 M CA 2.156 57.473 55.300 0.029 0.000 1.114 226 M CB -0.565 32.071 32.600 0.060 0.000 1.361 226 M HN 0.271 8.376 8.290 0.024 0.199 0.408 227 I N -1.189 119.403 120.570 0.036 0.000 2.361 227 I HA -0.485 3.705 4.170 0.033 0.000 0.251 227 I C 1.211 177.365 176.117 0.062 0.000 1.133 227 I CA 3.489 64.810 61.300 0.035 0.000 1.413 227 I CB -0.083 37.917 38.000 0.001 0.000 1.073 227 I HN -0.499 7.726 8.210 0.025 0.000 0.424 228 R N -1.840 118.682 120.500 0.038 0.000 2.090 228 R HA -0.250 4.105 4.340 0.024 0.000 0.228 228 R C 1.583 177.905 176.300 0.038 0.000 1.110 228 R CA 2.685 58.803 56.100 0.030 0.000 0.973 228 R CB -0.107 30.203 30.300 0.016 0.000 0.869 228 R HN -0.751 7.423 8.270 0.026 0.111 0.440 229 V N -2.496 117.436 119.914 0.030 0.000 2.343 229 V HA -0.365 3.779 4.120 0.040 0.000 0.247 229 V C 1.807 177.914 176.094 0.023 0.000 1.051 229 V CA 3.653 65.954 62.300 0.002 0.000 1.036 229 V CB 0.326 32.085 31.823 -0.106 0.000 0.654 229 V HN -0.340 7.782 8.190 0.023 0.082 0.451 230 Y N -0.315 119.950 120.300 -0.057 0.000 2.293 230 Y HA -0.365 4.179 4.550 -0.010 0.000 0.291 230 Y C 0.687 176.540 175.900 -0.078 0.000 1.137 230 Y CA 3.041 61.119 58.100 -0.036 0.000 1.202 230 Y CB 0.335 38.776 38.460 -0.032 0.000 0.990 230 Y HN -0.226 8.151 8.280 0.166 0.003 0.537 231 N N -2.075 116.646 118.700 0.036 0.000 2.575 231 N HA -0.172 4.395 4.740 -0.289 0.000 0.192 231 N C -0.749 174.647 175.510 -0.189 0.000 1.200 231 N CA 1.095 54.059 53.050 -0.142 0.000 0.897 231 N CB -0.110 38.346 38.487 -0.053 0.000 0.990 231 N HN -0.603 7.719 8.380 0.112 0.125 0.449 232 N N 0.815 119.458 118.700 -0.095 0.000 2.446 232 N HA 0.414 5.143 4.740 -0.018 0.000 0.265 232 N C -1.336 174.204 175.510 0.049 0.000 0.975 232 N CA -3.214 49.838 53.050 0.002 0.000 0.928 232 N CB 1.518 40.061 38.487 0.093 0.000 1.160 232 N HN -0.598 7.523 8.380 -0.073 0.215 0.495 233 P HA -0.074 4.500 4.420 0.257 0.000 0.239 233 P C 0.867 178.172 177.300 0.008 0.000 1.184 233 P CA 0.850 64.044 63.100 0.157 0.000 0.760 233 P CB -0.243 31.568 31.700 0.185 0.000 0.884 234 K N 0.478 120.829 120.400 -0.081 0.000 2.280 234 K HA -0.254 3.930 4.320 -0.226 0.000 0.202 234 K C 0.616 176.925 176.600 -0.484 0.000 1.047 234 K CA 2.446 58.542 56.287 -0.318 0.000 0.942 234 K CB -0.048 32.159 32.500 -0.488 0.000 0.739 234 K HN 0.381 8.914 8.250 -0.028 -0.300 0.457 235 Y N -4.354 115.925 120.300 -0.035 0.000 2.607 235 Y HA 0.015 4.552 4.550 -0.021 0.000 0.266 235 Y C -1.199 174.683 175.900 -0.030 0.000 1.178 235 Y CA -1.862 56.218 58.100 -0.033 0.000 1.226 235 Y CB -0.394 38.039 38.460 -0.045 0.000 1.144 235 Y HN -0.725 7.566 8.280 0.080 0.037 0.528 236 A N 0.406 123.260 122.820 0.056 0.000 2.565 236 A HA -0.280 4.211 4.320 0.035 -0.151 0.237 236 A C 0.809 178.407 177.584 0.022 0.000 1.053 236 A CA 1.478 53.530 52.037 0.025 0.000 0.755 236 A CB -0.606 18.381 19.000 -0.021 0.000 0.980 236 A HN 0.017 7.967 8.150 0.015 0.209 0.506 237 G N 5.030 113.846 108.800 0.026 0.000 2.435 237 G HA2 -0.513 3.464 3.960 0.027 0.000 0.245 237 G HA3 -0.513 3.456 3.960 0.015 0.000 0.245 237 G C -0.517 174.417 174.900 0.056 0.000 1.073 237 G CA 0.601 45.718 45.100 0.030 0.000 0.638 237 G HN 0.410 8.715 8.290 0.024 0.000 0.521 238 E N 2.568 122.816 120.200 0.080 0.000 2.502 238 E HA -0.177 4.224 4.350 0.087 0.000 0.261 238 E C -0.413 176.250 176.600 0.105 0.000 0.974 238 E CA 0.653 57.118 56.400 0.108 0.000 0.936 238 E CB 0.427 30.240 29.700 0.189 0.000 0.926 238 E HN -0.365 7.816 8.360 0.080 0.227 0.459 239 R N 3.639 124.195 120.500 0.092 0.000 2.207 239 R HA 0.591 5.208 4.340 0.093 -0.221 0.334 239 R C -0.952 175.400 176.300 0.088 0.000 1.013 239 R CA -0.467 55.685 56.100 0.087 0.000 0.858 239 R CB 0.913 31.257 30.300 0.073 0.000 1.094 239 R HN 0.405 8.727 8.270 0.086 0.000 0.457 240 V N 3.143 123.109 119.914 0.086 0.000 2.769 240 V HA 0.408 4.699 4.120 0.067 -0.131 0.312 240 V C -1.410 174.723 176.094 0.065 0.000 1.061 240 V CA -2.152 60.188 62.300 0.066 0.000 0.931 240 V CB 3.443 35.285 31.823 0.032 0.000 1.010 240 V HN -0.104 8.145 8.190 0.097 0.000 0.433 241 M N 5.295 124.923 119.600 0.047 0.000 2.238 241 M HA 0.565 5.245 4.480 0.069 -0.158 0.350 241 M C -2.032 174.248 176.300 -0.034 0.000 1.138 241 M CA -1.177 54.147 55.300 0.039 0.000 1.040 241 M CB 2.883 35.515 32.600 0.053 0.000 1.639 241 M HN -0.165 8.150 8.290 0.042 0.000 0.451 242 L N 4.837 126.025 121.223 -0.058 0.000 2.282 242 L HA 0.445 4.713 4.340 -0.324 -0.122 0.288 242 L C -1.449 175.116 176.870 -0.508 0.000 1.033 242 L CA -1.139 53.524 54.840 -0.294 0.000 0.807 242 L CB 0.909 42.895 42.059 -0.121 0.000 1.209 242 L HN 0.518 8.762 8.230 0.023 0.000 0.423 243 L N 1.219 122.030 121.223 -0.686 0.000 2.296 243 L HA 0.728 5.082 4.340 -0.335 -0.214 0.286 243 L C -0.949 175.455 176.870 -0.776 0.000 1.023 243 L CA -1.194 53.334 54.840 -0.521 0.000 0.812 243 L CB 1.544 43.441 42.059 -0.270 0.000 1.223 243 L HN 0.046 7.893 8.230 -0.638 0.000 0.421 244 F N 0.308 120.240 119.950 -0.030 0.000 2.611 244 F HA 0.557 5.063 4.527 -0.035 0.000 0.324 244 F C 0.409 176.182 175.800 -0.045 0.000 1.061 244 F CA -1.683 56.296 58.000 -0.037 0.000 0.954 244 F CB 4.139 43.117 39.000 -0.038 0.000 1.301 244 F HN 0.108 8.361 8.300 -0.078 0.000 0.482 245 T N -2.996 111.659 114.554 0.169 0.000 2.990 245 T HA 0.112 4.488 4.350 0.031 -0.008 0.250 245 T C -1.299 173.428 174.700 0.044 0.000 1.041 245 T CA -0.962 61.174 62.100 0.060 0.000 1.010 245 T CB 1.239 70.124 68.868 0.028 0.000 1.003 245 T HN 0.675 9.050 8.240 0.224 0.000 0.499 246 N N -1.566 117.160 118.700 0.043 0.000 2.367 246 N HA 0.179 4.907 4.740 -0.021 0.000 0.278 246 N C -1.693 173.739 175.510 -0.130 0.000 1.117 246 N CA -2.535 50.493 53.050 -0.036 0.000 0.867 246 N CB 0.088 38.543 38.487 -0.054 0.000 1.649 246 N HN -0.942 7.495 8.380 0.095 0.000 0.479 247 P HA -0.124 4.063 4.420 -0.389 0.000 0.228 247 P C 0.645 177.709 177.300 -0.392 0.000 1.151 247 P CA 2.265 65.095 63.100 -0.450 0.000 0.770 247 P CB 0.255 31.353 31.700 -1.004 0.000 0.786 248 T N 0.377 114.761 114.554 -0.285 0.000 2.746 248 T HA -0.314 3.897 4.350 -0.231 0.000 0.267 248 T C 1.455 176.021 174.700 -0.224 0.000 1.039 248 T CA 5.655 67.622 62.100 -0.223 0.000 1.142 248 T CB -0.473 68.304 68.868 -0.151 0.000 0.866 248 T HN 0.096 8.121 8.240 -0.238 0.072 0.444 249 D N 0.484 120.749 120.400 -0.225 0.000 2.264 249 D HA -0.124 4.417 4.640 -0.164 0.000 0.208 249 D C 1.882 177.908 176.300 -0.457 0.000 0.966 249 D CA 3.275 57.132 54.000 -0.238 0.000 0.864 249 D CB -0.315 40.418 40.800 -0.112 0.000 0.933 249 D HN -0.457 8.039 8.370 -0.194 -0.242 0.499 250 V N 0.106 119.664 119.914 -0.593 0.000 2.379 250 V HA -0.362 3.184 4.120 -0.956 0.000 0.245 250 V C 1.421 177.288 176.094 -0.378 0.000 1.044 250 V CA 4.232 66.127 62.300 -0.674 0.000 1.036 250 V CB 0.184 31.653 31.823 -0.591 0.000 0.664 250 V HN -0.948 6.784 8.190 -0.490 0.164 0.453 251 E N 0.109 120.131 120.200 -0.297 0.000 2.110 251 E HA -0.499 3.741 4.350 -0.182 0.000 0.193 251 E C 2.047 178.544 176.600 -0.173 0.000 0.988 251 E CA 3.530 59.807 56.400 -0.204 0.000 0.804 251 E CB -0.151 29.441 29.700 -0.180 0.000 0.745 251 E HN -0.477 7.691 8.360 -0.320 0.000 0.458 252 R N -1.323 119.069 120.500 -0.180 0.000 2.081 252 R HA -0.275 3.999 4.340 -0.110 0.000 0.235 252 R C 2.659 178.880 176.300 -0.132 0.000 1.131 252 R CA 3.362 59.381 56.100 -0.134 0.000 0.960 252 R CB -0.078 30.151 30.300 -0.118 0.000 0.856 252 R HN -0.585 7.544 8.270 -0.212 0.014 0.436 253 L N -0.959 120.162 121.223 -0.170 0.000 2.046 253 L HA -0.333 3.939 4.340 -0.114 0.000 0.208 253 L C 1.984 178.762 176.870 -0.153 0.000 1.077 253 L CA 3.770 58.521 54.840 -0.150 0.000 0.747 253 L CB -0.130 41.833 42.059 -0.160 0.000 0.896 253 L HN -0.585 7.430 8.230 -0.228 0.078 0.432 254 V N 0.539 120.359 119.914 -0.156 0.000 2.343 254 V HA -0.520 3.748 4.120 -0.132 -0.226 0.247 254 V C 3.009 179.043 176.094 -0.100 0.000 1.051 254 V CA 4.102 66.326 62.300 -0.126 0.000 1.036 254 V CB -0.231 31.523 31.823 -0.114 0.000 0.654 254 V HN -0.245 7.759 8.190 -0.180 0.078 0.451 255 E N -0.103 120.040 120.200 -0.094 0.000 2.153 255 E HA -0.290 4.023 4.350 -0.061 0.000 0.194 255 E C 1.728 178.289 176.600 -0.065 0.000 0.988 255 E CA 2.260 58.618 56.400 -0.071 0.000 0.811 255 E CB -0.202 29.457 29.700 -0.069 0.000 0.746 255 E HN -0.044 8.252 8.360 -0.107 0.000 0.466 256 G N -4.394 104.360 108.800 -0.077 0.000 2.776 256 G HA2 -0.100 3.830 3.960 -0.050 0.000 0.209 256 G HA3 -0.100 3.817 3.960 -0.071 0.000 0.209 256 G C 0.028 174.885 174.900 -0.071 0.000 1.145 256 G CA 0.089 45.149 45.100 -0.067 0.000 0.791 256 G HN -0.484 7.624 8.290 -0.092 0.127 0.530 257 G N -0.242 108.511 108.800 -0.078 0.000 2.131 257 G HA2 -0.391 3.540 3.960 -0.048 0.000 0.223 257 G HA3 -0.391 3.543 3.960 -0.042 0.000 0.223 257 G C -0.335 174.489 174.900 -0.126 0.000 0.990 257 G CA -0.261 44.800 45.100 -0.066 0.000 0.671 257 G HN -0.174 7.840 8.290 -0.081 0.227 0.521 258 V N 0.696 120.490 119.914 -0.200 0.000 2.614 258 V HA -0.088 3.680 4.120 -0.586 0.000 0.291 258 V C -0.360 175.608 176.094 -0.211 0.000 1.049 258 V CA 0.168 62.254 62.300 -0.357 0.000 1.038 258 V CB 0.621 32.230 31.823 -0.356 0.000 0.980 258 V HN -0.432 7.626 8.190 -0.165 0.033 0.481 259 K N 7.336 127.622 120.400 -0.189 0.000 2.234 259 K HA 0.237 4.531 4.320 -0.044 0.000 0.277 259 K C -1.313 175.269 176.600 -0.030 0.000 1.038 259 K CA -0.551 55.704 56.287 -0.053 0.000 0.888 259 K CB 0.883 33.401 32.500 0.029 0.000 1.091 259 K HN 0.214 8.283 8.250 -0.301 0.000 0.467 260 I N 4.801 125.361 120.570 -0.017 0.000 2.466 260 I HA 0.223 4.412 4.170 0.032 0.000 0.289 260 I C -0.242 175.891 176.117 0.026 0.000 1.026 260 I CA -0.645 60.661 61.300 0.010 0.000 1.078 260 I CB 2.495 40.488 38.000 -0.011 0.000 1.249 260 I HN 0.352 8.548 8.210 -0.023 0.000 0.429 261 T N 2.460 117.040 114.554 0.045 0.000 3.009 261 T HA 0.028 4.399 4.350 0.036 0.000 0.258 261 T C 0.112 174.842 174.700 0.050 0.000 1.063 261 T CA 0.611 62.738 62.100 0.044 0.000 1.139 261 T CB 0.555 69.452 68.868 0.049 0.000 0.890 261 T HN 0.184 8.458 8.240 0.056 0.000 0.471 262 S N -0.642 115.096 115.700 0.063 0.000 2.547 262 S HA 0.532 5.209 4.470 0.069 -0.165 0.270 262 S C -1.688 172.971 174.600 0.098 0.000 1.150 262 S CA -0.377 57.868 58.200 0.075 0.000 0.850 262 S CB 3.880 67.124 63.200 0.073 0.000 1.118 262 S HN -0.734 7.617 8.310 0.069 0.000 0.461 263 V N 1.186 121.169 119.914 0.114 0.000 2.540 263 V HA 0.166 4.377 4.120 0.151 0.000 0.302 263 V C -2.285 173.906 176.094 0.163 0.000 1.035 263 V CA -1.848 60.540 62.300 0.147 0.000 0.873 263 V CB 2.913 34.831 31.823 0.158 0.000 0.992 263 V HN 0.741 8.996 8.190 0.109 0.000 0.428 264 N N 5.893 124.700 118.700 0.179 0.000 2.408 264 N HA 0.480 5.497 4.740 0.155 -0.185 0.280 264 N C -1.036 174.563 175.510 0.149 0.000 1.002 264 N CA -1.639 51.518 53.050 0.178 0.000 0.907 264 N CB 2.777 41.414 38.487 0.252 0.000 1.161 264 N HN 0.218 8.711 8.380 0.189 0.000 0.488 265 V N 5.372 125.355 119.914 0.115 0.000 2.353 265 V HA 0.098 4.289 4.120 0.119 0.000 0.264 265 V C -0.582 175.531 176.094 0.031 0.000 1.049 265 V CA -0.047 62.304 62.300 0.084 0.000 0.896 265 V CB -0.775 31.070 31.823 0.037 0.000 1.025 265 V HN 0.330 8.579 8.190 0.100 0.000 0.475 266 G N 7.509 116.288 108.800 -0.035 0.000 2.417 266 G HA2 0.148 4.191 3.960 -0.132 0.000 0.212 266 G HA3 0.148 3.996 3.960 -0.236 -0.030 0.212 266 G C -1.260 173.589 174.900 -0.084 0.000 1.187 266 G CA 0.596 45.617 45.100 -0.133 0.000 0.804 266 G HN 0.157 8.435 8.290 -0.019 0.000 0.534 267 G N -3.086 105.659 108.800 -0.093 0.000 2.616 267 G HA2 0.524 4.465 3.960 -0.032 0.000 0.294 267 G HA3 0.524 4.400 3.960 -0.141 0.000 0.294 267 G C -2.986 171.878 174.900 -0.060 0.000 1.489 267 G CA 0.414 45.465 45.100 -0.082 0.000 0.836 267 G HN -0.426 7.812 8.290 -0.086 0.000 0.527 268 M N 0.305 119.894 119.600 -0.018 0.000 2.183 268 M HA 0.350 4.818 4.480 -0.020 0.000 0.277 268 M C -1.259 175.054 176.300 0.022 0.000 0.995 268 M CA -0.680 54.622 55.300 0.002 0.000 0.969 268 M CB 4.256 36.879 32.600 0.039 0.000 1.659 268 M HN 0.347 8.635 8.290 -0.003 0.000 0.462 269 A N 5.123 127.946 122.820 0.005 0.000 2.566 269 A HA -0.174 4.180 4.320 0.058 0.000 0.245 269 A C -0.908 176.718 177.584 0.069 0.000 1.056 269 A CA 0.767 52.827 52.037 0.038 0.000 0.757 269 A CB 0.075 19.081 19.000 0.009 0.000 0.979 269 A HN 0.213 8.351 8.150 -0.020 0.000 0.508 270 F N 3.268 123.213 119.950 -0.008 0.000 2.485 270 F HA -0.075 4.453 4.527 0.001 0.000 0.327 270 F C -0.247 175.552 175.800 -0.002 0.000 1.203 270 F CA 0.911 58.910 58.000 -0.002 0.000 1.295 270 F CB 1.171 40.170 39.000 -0.001 0.000 1.191 270 F HN -0.174 8.285 8.300 0.265 0.000 0.588 271 R N 3.317 122.857 120.500 -1.600 0.000 2.690 271 R HA 0.132 4.169 4.340 -0.505 0.000 0.269 271 R C -1.733 173.895 176.300 -1.119 0.000 1.037 271 R CA -0.918 54.615 56.100 -0.945 0.000 0.877 271 R CB 3.288 33.342 30.300 -0.410 0.000 1.255 271 R HN 0.086 6.814 8.270 -2.571 0.000 0.467 272 Q N 2.618 122.163 119.800 -0.426 0.000 2.337 272 Q HA -0.115 4.180 4.340 -0.075 0.000 0.270 272 Q C 0.957 176.852 176.000 -0.175 0.000 1.002 272 Q CA 1.963 57.660 55.803 -0.176 0.000 0.888 272 Q CB -0.116 28.606 28.738 -0.027 0.000 1.222 272 Q HN 0.440 8.563 8.270 -0.245 0.000 0.400 273 G N 2.218 110.961 108.800 -0.096 0.000 2.213 273 G HA2 -0.380 3.565 3.960 -0.026 0.000 0.236 273 G HA3 -0.380 3.536 3.960 -0.074 0.000 0.236 273 G C -0.720 174.129 174.900 -0.085 0.000 0.991 273 G CA -0.330 44.729 45.100 -0.068 0.000 0.629 273 G HN 0.474 8.748 8.290 -0.027 0.000 0.517 274 K N 0.314 120.610 120.400 -0.173 0.000 2.139 274 K HA 0.340 4.616 4.320 -0.072 0.000 0.243 274 K C -1.036 175.571 176.600 0.010 0.000 0.983 274 K CA -0.817 55.390 56.287 -0.133 0.000 0.890 274 K CB 1.724 34.064 32.500 -0.267 0.000 1.090 274 K HN -0.525 7.453 8.250 -0.300 0.092 0.445 275 T N 3.371 117.963 114.554 0.063 0.000 2.824 275 T HA 0.213 4.670 4.350 0.179 0.000 0.280 275 T C -1.355 173.447 174.700 0.171 0.000 0.995 275 T CA -0.761 61.417 62.100 0.131 0.000 1.009 275 T CB 1.630 70.543 68.868 0.074 0.000 0.955 275 T HN 0.028 8.287 8.240 0.032 0.000 0.452 276 Q N 7.497 127.423 119.800 0.210 0.000 2.307 276 Q HA -0.012 4.579 4.340 0.221 -0.119 0.259 276 Q C 0.035 176.082 176.000 0.077 0.000 0.998 276 Q CA 0.627 56.531 55.803 0.169 0.000 0.923 276 Q CB 0.263 29.060 28.738 0.097 0.000 1.196 276 Q HN 0.556 8.950 8.270 0.207 0.000 0.416 277 V N 1.791 121.741 119.914 0.059 0.000 3.125 277 V HA 0.173 4.302 4.120 0.016 0.000 0.249 277 V C -0.721 175.379 176.094 0.009 0.000 1.113 277 V CA 0.029 62.340 62.300 0.018 0.000 1.106 277 V CB 0.969 32.787 31.823 -0.008 0.000 0.768 277 V HN 0.597 8.833 8.190 0.076 0.000 0.468 278 N N -1.863 116.849 118.700 0.019 0.000 3.102 278 N HA 0.140 4.884 4.740 0.006 0.000 0.299 278 N C 0.278 175.798 175.510 0.016 0.000 1.482 278 N CA -0.957 52.101 53.050 0.013 0.000 0.785 278 N CB 2.432 40.925 38.487 0.011 0.000 1.680 278 N HN -0.716 7.686 8.380 0.036 0.000 0.594 279 N N 0.252 118.960 118.700 0.014 0.000 2.272 279 N HA -0.176 4.561 4.740 -0.005 0.000 0.185 279 N C -0.392 175.127 175.510 0.015 0.000 1.014 279 N CA 2.311 55.366 53.050 0.008 0.000 0.870 279 N CB 0.157 38.653 38.487 0.015 0.000 0.975 279 N HN 0.341 8.730 8.380 0.016 0.000 0.433 280 A N -4.798 118.040 122.820 0.031 0.000 2.524 280 A HA 0.134 4.485 4.320 0.052 0.000 0.267 280 A C -2.231 175.385 177.584 0.054 0.000 0.881 280 A CA -0.266 51.797 52.037 0.044 0.000 1.077 280 A CB 0.546 19.568 19.000 0.035 0.000 1.220 280 A HN -0.393 7.748 8.150 0.031 0.027 0.488 281 V N -0.183 119.766 119.914 0.058 0.000 2.409 281 V HA 0.191 4.342 4.120 0.052 0.000 0.291 281 V C -1.512 174.635 176.094 0.087 0.000 1.020 281 V CA -0.679 61.655 62.300 0.056 0.000 0.848 281 V CB 2.388 34.225 31.823 0.023 0.000 0.990 281 V HN -0.934 7.173 8.190 0.052 0.115 0.430 282 S N 6.695 122.454 115.700 0.098 0.000 2.532 282 S HA 0.823 5.539 4.470 0.135 -0.166 0.301 282 S C -1.257 173.385 174.600 0.069 0.000 1.083 282 S CA -1.610 56.653 58.200 0.106 0.000 1.025 282 S CB 2.854 66.109 63.200 0.092 0.000 1.056 282 S HN 0.289 8.648 8.310 0.081 0.000 0.494 283 V N -1.667 118.285 119.914 0.063 0.000 2.841 283 V HA 0.466 4.791 4.120 0.100 -0.145 0.310 283 V C -1.944 174.174 176.094 0.040 0.000 1.090 283 V CA -3.416 58.932 62.300 0.082 0.000 0.930 283 V CB 3.430 35.324 31.823 0.119 0.000 1.014 283 V HN 0.389 8.618 8.190 0.065 0.000 0.425 284 D N 3.217 123.635 120.400 0.031 0.000 2.449 284 D HA 0.330 4.966 4.640 -0.007 0.000 0.250 284 D C 1.017 177.327 176.300 0.017 0.000 1.050 284 D CA -2.265 51.736 54.000 0.001 0.000 1.024 284 D CB 2.562 43.346 40.800 -0.028 0.000 1.218 284 D HN -0.674 7.890 8.370 0.048 -0.165 0.566 285 E N -0.701 119.502 120.200 0.005 0.000 2.267 285 E HA -0.452 3.911 4.350 0.021 0.000 0.197 285 E C 2.141 178.742 176.600 0.003 0.000 0.998 285 E CA 3.875 60.280 56.400 0.009 0.000 0.830 285 E CB -0.028 29.672 29.700 -0.001 0.000 0.751 285 E HN 0.623 8.980 8.360 -0.005 0.000 0.491 286 K N -0.423 119.970 120.400 -0.012 0.000 2.076 286 K HA -0.177 4.121 4.320 -0.036 0.000 0.204 286 K C 1.542 178.113 176.600 -0.048 0.000 1.051 286 K CA 2.952 59.218 56.287 -0.035 0.000 0.949 286 K CB -0.024 32.448 32.500 -0.046 0.000 0.726 286 K HN -0.087 8.292 8.250 -0.014 -0.138 0.443 287 D N 0.437 120.824 120.400 -0.022 0.000 2.117 287 D HA -0.207 4.325 4.640 -0.179 0.000 0.197 287 D C 2.533 178.886 176.300 0.088 0.000 0.987 287 D CA 3.560 57.543 54.000 -0.029 0.000 0.829 287 D CB -0.152 40.710 40.800 0.103 0.000 0.961 287 D HN 0.417 9.351 8.370 -0.004 -0.567 0.460 288 I N -0.339 120.334 120.570 0.171 0.000 2.179 288 I HA -0.552 3.877 4.170 0.431 0.000 0.242 288 I C 1.497 177.696 176.117 0.136 0.000 1.088 288 I CA 4.397 65.837 61.300 0.233 0.000 1.357 288 I CB -0.030 38.044 38.000 0.123 0.000 1.051 288 I HN 0.148 8.426 8.210 0.112 0.000 0.409 289 E N -0.366 119.860 120.200 0.043 0.000 2.118 289 E HA -0.451 3.912 4.350 0.022 0.000 0.195 289 E C 2.120 178.700 176.600 -0.034 0.000 0.992 289 E CA 3.384 59.786 56.400 0.005 0.000 0.804 289 E CB -0.171 29.517 29.700 -0.020 0.000 0.741 289 E HN -0.600 7.778 8.360 0.030 0.000 0.458 290 A N -0.731 122.019 122.820 -0.117 0.000 1.898 290 A HA -0.179 4.044 4.320 -0.162 0.000 0.216 290 A C 2.076 179.539 177.584 -0.202 0.000 1.181 290 A CA 2.844 54.748 52.037 -0.222 0.000 0.620 290 A CB -0.448 18.318 19.000 -0.389 0.000 0.819 290 A HN -0.514 7.552 8.150 -0.127 0.008 0.442 291 F N -2.216 117.715 119.950 -0.032 0.000 2.171 291 F HA -0.376 4.133 4.527 -0.029 0.000 0.300 291 F C 2.094 177.882 175.800 -0.020 0.000 1.090 291 F CA 3.637 61.622 58.000 -0.025 0.000 1.293 291 F CB -0.461 38.530 39.000 -0.015 0.000 1.013 291 F HN -0.418 7.721 8.300 -0.143 0.075 0.486 292 K N -0.554 119.944 120.400 0.163 0.000 2.097 292 K HA -0.314 4.061 4.320 0.092 0.000 0.206 292 K C 2.420 179.047 176.600 0.046 0.000 1.049 292 K CA 3.398 59.737 56.287 0.087 0.000 0.933 292 K CB -0.286 32.249 32.500 0.057 0.000 0.717 292 K HN -0.002 8.344 8.250 0.159 0.000 0.442 293 K N -0.478 119.932 120.400 0.016 0.000 2.057 293 K HA -0.276 4.042 4.320 -0.004 0.000 0.206 293 K C 2.645 179.243 176.600 -0.004 0.000 1.050 293 K CA 3.100 59.382 56.287 -0.008 0.000 0.935 293 K CB -0.126 32.351 32.500 -0.038 0.000 0.715 293 K HN -0.623 7.631 8.250 0.006 0.000 0.439 294 L N -1.300 119.924 121.223 0.002 0.000 2.046 294 L HA -0.468 3.864 4.340 -0.013 0.000 0.208 294 L C 1.909 178.800 176.870 0.035 0.000 1.077 294 L CA 3.078 57.925 54.840 0.011 0.000 0.747 294 L CB -0.492 41.586 42.059 0.032 0.000 0.896 294 L HN -0.265 7.964 8.230 -0.001 0.000 0.432 295 N N -0.395 118.339 118.700 0.057 0.000 2.120 295 N HA -0.253 4.718 4.740 0.046 -0.204 0.188 295 N C 2.526 178.052 175.510 0.028 0.000 1.024 295 N CA 2.693 55.771 53.050 0.047 0.000 0.852 295 N CB -0.231 38.288 38.487 0.053 0.000 1.003 295 N HN -0.153 8.274 8.380 0.078 0.000 0.424 296 A N 0.072 122.906 122.820 0.022 0.000 2.070 296 A HA -0.069 4.259 4.320 0.014 0.000 0.220 296 A C 1.226 178.815 177.584 0.008 0.000 1.159 296 A CA 2.162 54.207 52.037 0.013 0.000 0.656 296 A CB -0.430 18.575 19.000 0.008 0.000 0.800 296 A HN -0.001 8.087 8.150 0.026 0.077 0.453 297 R N -3.267 117.237 120.500 0.007 0.000 2.334 297 R HA 0.040 4.381 4.340 0.001 0.000 0.220 297 R C 0.384 176.690 176.300 0.009 0.000 0.917 297 R CA -0.756 55.346 56.100 0.003 0.000 1.073 297 R CB 0.135 30.432 30.300 -0.005 0.000 1.056 297 R HN -0.672 7.439 8.270 0.010 0.165 0.506 298 G N -1.204 107.604 108.800 0.014 0.000 2.143 298 G HA2 -0.302 3.668 3.960 0.017 0.000 0.249 298 G HA3 -0.302 3.667 3.960 0.015 0.000 0.249 298 G C -0.482 174.432 174.900 0.022 0.000 0.981 298 G CA 0.034 45.145 45.100 0.017 0.000 0.665 298 G HN -0.072 8.029 8.290 0.016 0.198 0.528 299 I N 1.043 121.628 120.570 0.025 0.000 2.441 299 I HA -0.179 4.131 4.170 0.031 -0.121 0.287 299 I C -0.628 175.516 176.117 0.044 0.000 1.049 299 I CA 0.387 61.707 61.300 0.033 0.000 1.381 299 I CB 0.610 38.627 38.000 0.030 0.000 1.409 299 I HN -0.533 7.641 8.210 0.023 0.049 0.523 300 E N 7.247 127.475 120.200 0.046 0.000 2.331 300 E HA 0.104 4.478 4.350 0.040 0.000 0.272 300 E C -1.574 175.064 176.600 0.063 0.000 1.036 300 E CA -0.309 56.120 56.400 0.047 0.000 0.864 300 E CB 1.590 31.316 29.700 0.042 0.000 1.035 300 E HN -0.018 8.369 8.360 0.045 0.000 0.408 301 L N 3.803 125.058 121.223 0.053 0.000 2.342 301 L HA 0.508 5.054 4.340 0.093 -0.150 0.276 301 L C -0.892 175.985 176.870 0.011 0.000 0.997 301 L CA -1.071 53.801 54.840 0.053 0.000 0.838 301 L CB 1.455 43.541 42.059 0.045 0.000 1.224 301 L HN 0.393 8.645 8.230 0.037 0.000 0.416 302 E N 4.020 124.240 120.200 0.034 0.000 2.199 302 E HA 0.767 5.274 4.350 0.005 -0.154 0.269 302 E C -1.399 175.217 176.600 0.026 0.000 0.899 302 E CA -1.649 54.767 56.400 0.028 0.000 0.772 302 E CB 4.085 33.820 29.700 0.059 0.000 1.155 302 E HN 0.300 8.700 8.360 0.067 0.000 0.408 303 V N 3.517 123.434 119.914 0.005 0.000 2.384 303 V HA 0.152 4.283 4.120 0.018 0.000 0.287 303 V C -1.941 174.187 176.094 0.057 0.000 1.020 303 V CA -0.167 62.138 62.300 0.008 0.000 0.850 303 V CB 1.277 33.070 31.823 -0.049 0.000 0.987 303 V HN 0.949 9.022 8.190 -0.004 0.115 0.436 304 R N 4.646 125.209 120.500 0.105 0.000 2.579 304 R HA 0.447 4.853 4.340 0.109 0.000 0.260 304 R C -1.218 175.204 176.300 0.203 0.000 1.103 304 R CA -0.365 55.826 56.100 0.152 0.000 0.942 304 R CB 2.373 32.787 30.300 0.189 0.000 1.251 304 R HN -0.048 8.284 8.270 0.102 0.000 0.450 305 K N 2.176 122.686 120.400 0.182 0.000 2.067 305 K HA -0.071 4.482 4.320 0.121 -0.160 0.203 305 K C -0.535 176.284 176.600 0.364 0.000 1.048 305 K CA 2.721 59.120 56.287 0.186 0.000 0.954 305 K CB 0.776 33.358 32.500 0.138 0.000 0.737 305 K HN 0.560 8.898 8.250 0.147 0.000 0.444 306 V N -8.011 112.140 119.914 0.395 0.000 2.914 306 V HA 0.305 5.012 4.120 0.978 0.000 0.314 306 V C 0.869 177.108 176.094 0.242 0.000 1.084 306 V CA -3.142 59.463 62.300 0.508 0.000 0.963 306 V CB 3.589 35.576 31.823 0.274 0.000 1.025 306 V HN -0.797 7.552 8.190 0.264 0.000 0.432 307 S N 0.643 116.270 115.700 -0.121 0.000 2.469 307 S HA -0.235 4.090 4.470 -0.242 0.000 0.238 307 S C 0.676 175.201 174.600 -0.125 0.000 0.998 307 S CA 2.591 60.608 58.200 -0.305 0.000 0.957 307 S CB -0.117 62.721 63.200 -0.603 0.000 0.764 307 S HN 0.669 8.804 8.310 -0.291 0.000 0.514 308 T N -5.498 109.022 114.554 -0.057 0.000 3.100 308 T HA -0.004 4.318 4.350 -0.048 0.000 0.253 308 T C -0.723 173.980 174.700 0.005 0.000 1.118 308 T CA -0.195 61.888 62.100 -0.028 0.000 1.058 308 T CB 0.027 68.887 68.868 -0.014 0.000 0.953 308 T HN -0.325 7.847 8.240 -0.027 0.052 0.515 309 D N 4.346 124.766 120.400 0.033 0.000 2.253 309 D HA 0.316 4.975 4.640 0.031 0.000 0.249 309 D C -2.139 174.181 176.300 0.033 0.000 1.049 309 D CA -1.668 52.357 54.000 0.043 0.000 0.929 309 D CB 0.379 41.223 40.800 0.073 0.000 1.176 309 D HN -0.544 7.675 8.370 0.051 0.181 0.437 310 P HA -0.055 4.372 4.420 0.011 0.000 0.265 310 P C -1.598 175.719 177.300 0.027 0.000 1.193 310 P CA 0.047 63.158 63.100 0.019 0.000 0.765 310 P CB 0.584 32.292 31.700 0.014 0.000 0.823 311 K N 1.235 121.649 120.400 0.022 0.000 2.276 311 K HA -0.044 4.303 4.320 0.045 0.000 0.283 311 K C -0.145 176.466 176.600 0.018 0.000 1.044 311 K CA -0.365 55.939 56.287 0.029 0.000 0.944 311 K CB 0.971 33.486 32.500 0.024 0.000 1.012 311 K HN -0.065 8.193 8.250 0.014 0.000 0.472 312 L N 3.173 124.405 121.223 0.016 0.000 2.333 312 L HA 0.372 4.712 4.340 -0.000 0.000 0.269 312 L C -0.920 175.943 176.870 -0.012 0.000 1.010 312 L CA -1.603 53.236 54.840 -0.000 0.000 0.818 312 L CB 3.465 45.521 42.059 -0.005 0.000 1.306 312 L HN 0.116 8.361 8.230 0.025 0.000 0.430 313 K N 0.568 120.955 120.400 -0.021 0.000 2.201 313 K HA 0.267 4.716 4.320 -0.027 -0.145 0.278 313 K C 0.599 177.158 176.600 -0.069 0.000 1.027 313 K CA -0.658 55.610 56.287 -0.033 0.000 0.909 313 K CB 0.846 33.334 32.500 -0.020 0.000 1.062 313 K HN 0.452 8.692 8.250 -0.017 0.000 0.465 314 M N 6.957 126.490 119.600 -0.112 0.000 2.108 314 M HA -0.402 3.941 4.480 -0.228 0.000 0.261 314 M C 1.345 177.554 176.300 -0.152 0.000 1.066 314 M CA 3.878 59.048 55.300 -0.215 0.000 1.107 314 M CB 0.209 32.573 32.600 -0.393 0.000 1.356 314 M HN 0.186 8.420 8.290 -0.093 0.000 0.406 315 M N -2.715 116.831 119.600 -0.089 0.000 2.117 315 M HA -0.364 4.091 4.480 -0.042 0.000 0.262 315 M C 2.293 178.570 176.300 -0.038 0.000 1.065 315 M CA 2.896 58.169 55.300 -0.046 0.000 1.114 315 M CB -1.576 31.014 32.600 -0.017 0.000 1.361 315 M HN 0.116 8.361 8.290 -0.075 0.000 0.408 316 D N -0.168 120.210 120.400 -0.036 0.000 2.117 316 D HA -0.259 4.371 4.640 -0.017 0.000 0.197 316 D C 2.792 179.075 176.300 -0.029 0.000 0.987 316 D CA 3.337 57.322 54.000 -0.025 0.000 0.829 316 D CB -0.741 40.047 40.800 -0.021 0.000 0.961 316 D HN -0.220 8.034 8.370 -0.040 0.091 0.460 317 L N -1.559 119.637 121.223 -0.044 0.000 2.056 317 L HA -0.331 3.992 4.340 -0.027 0.000 0.207 317 L C 1.963 178.812 176.870 -0.036 0.000 1.078 317 L CA 3.033 57.848 54.840 -0.041 0.000 0.749 317 L CB 0.059 42.082 42.059 -0.060 0.000 0.901 317 L HN -0.495 7.701 8.230 -0.058 0.000 0.433 318 I N -3.730 116.812 120.570 -0.047 0.000 2.761 318 I HA -0.391 3.769 4.170 -0.017 0.000 0.261 318 I C 1.944 178.055 176.117 -0.010 0.000 1.198 318 I CA 3.225 64.509 61.300 -0.026 0.000 1.482 318 I CB 0.071 38.054 38.000 -0.028 0.000 1.100 318 I HN -0.097 8.072 8.210 -0.068 0.000 0.445 319 S N 1.640 117.332 115.700 -0.012 0.000 2.406 319 S HA -0.245 4.356 4.470 -0.000 -0.131 0.228 319 S C 1.247 175.846 174.600 -0.003 0.000 1.020 319 S CA 3.487 61.684 58.200 -0.004 0.000 0.965 319 S CB -0.034 63.163 63.200 -0.005 0.000 0.798 319 S HN 0.351 8.421 8.310 -0.021 0.227 0.488 320 K N -1.771 118.626 120.400 -0.005 0.000 2.487 320 K HA -0.093 4.227 4.320 -0.001 0.000 0.192 320 K C 0.419 177.020 176.600 0.001 0.000 1.027 320 K CA 1.592 57.877 56.287 -0.002 0.000 1.054 320 K CB 0.089 32.586 32.500 -0.004 0.000 0.824 320 K HN -0.619 7.610 8.250 -0.010 0.016 0.510 321 I N -1.725 118.847 120.570 0.002 0.000 3.345 321 I HA -0.021 4.154 4.170 0.009 0.000 0.258 321 I C -0.054 176.069 176.117 0.010 0.000 1.134 321 I CA 0.964 62.268 61.300 0.008 0.000 1.457 321 I CB 1.996 40.003 38.000 0.011 0.000 1.425 321 I HN -0.716 7.288 8.210 -0.000 0.206 0.461 322 D N 0.449 120.855 120.400 0.010 0.000 2.500 322 D HA 0.117 4.764 4.640 0.012 0.000 0.219 322 D C -0.861 175.444 176.300 0.009 0.000 1.137 322 D CA -0.623 53.384 54.000 0.012 0.000 0.946 322 D CB -0.793 40.017 40.800 0.016 0.000 1.022 322 D HN 0.107 8.368 8.370 0.008 0.114 0.518 323 K N 0.000 120.405 120.400 0.008 0.000 2.780 323 K HA 0.000 4.323 4.320 0.005 0.000 0.191 323 K CA 0.000 56.291 56.287 0.006 0.000 0.838 323 K CB 0.000 32.504 32.500 0.006 0.000 1.064 323 K HN 0.000 8.255 8.250 0.008 0.000 0.543