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 2jzo_1_D 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 0.216 0.000 0.220 159 N C 0.000 175.505 175.510 -0.008 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 0.159 120.402 120.400 -0.261 0.000 2.413 160 D HA 0.055 4.557 4.640 -0.231 0.000 0.237 160 D C -0.670 175.225 176.300 -0.675 0.000 1.171 160 D CA 0.405 54.140 54.000 -0.441 0.000 0.839 160 D CB -0.595 39.906 40.800 -0.499 0.000 0.950 160 D HN 0.263 8.464 8.370 -0.282 0.000 0.499 161 Y N -3.477 116.796 120.300 -0.045 0.000 3.267 161 Y HA 0.231 4.701 4.550 -0.133 0.000 0.326 161 Y C -0.384 175.419 175.900 -0.161 0.000 1.464 161 Y CA -1.673 56.322 58.100 -0.175 0.000 0.870 161 Y CB 1.295 39.505 38.460 -0.417 0.000 1.253 161 Y HN -0.655 7.455 8.280 -0.059 0.134 0.792 162 M N -0.533 119.002 119.600 -0.108 0.000 2.240 162 M HA 0.000 4.754 4.480 0.070 -0.232 0.317 162 M C -1.010 175.374 176.300 0.139 0.000 1.087 162 M CA 1.413 56.720 55.300 0.012 0.000 1.176 162 M CB 1.134 33.720 32.600 -0.023 0.000 1.439 162 M HN 0.258 8.308 8.290 -0.399 0.000 0.452 163 V N 1.344 121.341 119.914 0.140 0.000 2.357 163 V HA 0.247 4.473 4.120 0.177 0.000 0.284 163 V C -1.231 174.955 176.094 0.153 0.000 1.018 163 V CA -2.008 60.381 62.300 0.148 0.000 0.841 163 V CB 1.083 32.965 31.823 0.098 0.000 0.991 163 V HN 0.035 8.296 8.190 0.119 0.000 0.437 164 I N 8.658 129.333 120.570 0.175 0.000 2.471 164 I HA -0.109 4.277 4.170 0.149 -0.127 0.294 164 I C 0.948 177.136 176.117 0.119 0.000 1.123 164 I CA 0.503 61.893 61.300 0.150 0.000 1.336 164 I CB -1.107 36.984 38.000 0.151 0.000 1.430 164 I HN 0.724 9.054 8.210 0.198 0.000 0.533 165 G N 8.569 117.432 108.800 0.106 0.000 2.408 165 G HA2 -0.152 3.858 3.960 0.083 0.000 0.217 165 G HA3 -0.152 3.860 3.960 0.086 0.000 0.217 165 G C -0.772 174.191 174.900 0.105 0.000 1.150 165 G CA 0.861 46.017 45.100 0.093 0.000 0.776 165 G HN 0.197 8.550 8.290 0.105 0.000 0.542 166 L N -2.359 118.937 121.223 0.122 0.000 2.731 166 L HA 0.162 4.589 4.340 0.145 0.000 0.256 166 L C -3.017 173.947 176.870 0.157 0.000 0.947 166 L CA 0.550 55.480 54.840 0.151 0.000 0.914 166 L CB 2.889 45.061 42.059 0.188 0.000 1.470 166 L HN -0.960 7.323 8.230 0.116 0.016 0.421 167 A N 4.262 127.192 122.820 0.183 0.000 2.328 167 A HA 0.545 5.121 4.320 0.186 -0.144 0.318 167 A C -2.123 175.583 177.584 0.203 0.000 1.347 167 A CA -1.371 50.797 52.037 0.219 0.000 0.842 167 A CB 0.916 20.083 19.000 0.280 0.000 1.148 167 A HN 0.516 8.777 8.150 0.186 0.000 0.499 168 R N 5.424 125.999 120.500 0.124 0.000 2.338 168 R HA 0.683 5.237 4.340 0.076 -0.168 0.317 168 R C -1.292 175.046 176.300 0.063 0.000 0.968 168 R CA -1.795 54.332 56.100 0.046 0.000 0.849 168 R CB 2.725 32.958 30.300 -0.112 0.000 1.128 168 R HN -0.021 8.291 8.270 0.069 0.000 0.448 169 I N 6.647 127.277 120.570 0.099 0.000 2.331 169 I HA 0.192 4.617 4.170 0.182 -0.147 0.292 169 I C -1.975 174.170 176.117 0.046 0.000 0.998 169 I CA -0.101 61.279 61.300 0.132 0.000 1.267 169 I CB 1.261 39.370 38.000 0.182 0.000 1.386 169 I HN 0.374 8.640 8.210 0.094 0.000 0.476 170 D N 6.568 126.988 120.400 0.034 0.000 2.614 170 D HA 0.446 5.366 4.640 0.003 -0.278 0.203 170 D C -0.114 176.186 176.300 -0.001 0.000 1.312 170 D CA -0.266 53.734 54.000 0.001 0.000 0.889 170 D CB 3.207 43.993 40.800 -0.023 0.000 1.615 170 D HN 0.793 9.087 8.370 0.056 0.109 0.567 171 D N 7.048 127.443 120.400 -0.008 0.000 2.351 171 D HA -0.164 4.476 4.640 0.001 0.000 0.216 171 D C 0.770 177.052 176.300 -0.029 0.000 0.968 171 D CA 2.075 56.068 54.000 -0.013 0.000 0.899 171 D CB 0.204 40.993 40.800 -0.019 0.000 0.907 171 D HN 0.063 8.428 8.370 -0.008 0.000 0.514 172 R N -3.564 116.909 120.500 -0.044 0.000 2.362 172 R HA 0.002 4.319 4.340 -0.038 0.000 0.227 172 R C 0.291 176.601 176.300 0.017 0.000 0.905 172 R CA -0.444 55.633 56.100 -0.039 0.000 1.067 172 R CB 0.434 30.648 30.300 -0.143 0.000 1.078 172 R HN -0.085 8.528 8.270 -0.047 -0.372 0.516 173 L N -3.302 117.925 121.223 0.006 0.000 4.244 173 L HA -0.525 3.792 4.340 -0.040 0.000 0.053 173 L C -0.057 176.817 176.870 0.007 0.000 3.875 173 L CA 3.377 58.209 54.840 -0.013 0.000 1.095 173 L CB -1.273 40.771 42.059 -0.024 0.000 3.276 173 L HN -0.085 7.958 8.230 -0.006 0.183 0.889 174 I N 0.088 120.664 120.570 0.010 0.000 2.328 174 I HA 0.035 4.177 4.170 -0.047 0.000 0.287 174 I C -1.753 174.400 176.117 0.060 0.000 1.012 174 I CA -0.391 60.906 61.300 -0.006 0.000 1.195 174 I CB 0.177 38.161 38.000 -0.027 0.000 1.350 174 I HN -0.382 7.831 8.210 0.005 0.000 0.464 175 H N 4.751 123.787 119.070 -0.056 0.000 2.934 175 H HA 0.257 4.796 4.556 -0.029 0.000 0.340 175 H C -0.142 175.168 175.328 -0.030 0.000 1.008 175 H CA -1.149 54.876 56.048 -0.038 0.000 1.317 175 H CB 1.542 31.281 29.762 -0.038 0.000 1.670 175 H HN 0.156 8.347 8.280 -0.149 0.000 0.516 176 G N 5.885 114.627 108.800 -0.097 0.000 2.512 176 G HA2 -0.346 3.592 3.960 -0.037 0.000 0.254 176 G HA3 -0.346 3.510 3.960 -0.173 0.000 0.254 176 G C -0.198 174.627 174.900 -0.127 0.000 1.199 176 G CA 0.698 45.726 45.100 -0.119 0.000 0.941 176 G HN 0.339 8.631 8.290 0.002 0.000 0.569 177 Q N 1.006 120.738 119.800 -0.114 0.000 2.217 177 Q HA 0.209 4.522 4.340 -0.045 0.000 0.217 177 Q C 1.488 177.467 176.000 -0.035 0.000 0.844 177 Q CA -0.672 55.101 55.803 -0.051 0.000 0.957 177 Q CB 0.398 29.134 28.738 -0.004 0.000 1.127 177 Q HN 0.209 8.407 8.270 -0.119 0.000 0.503 178 V N 2.429 122.251 119.914 -0.154 0.000 2.317 178 V HA -0.544 3.639 4.120 0.104 0.000 0.251 178 V C 1.439 177.487 176.094 -0.077 0.000 1.065 178 V CA 3.594 65.808 62.300 -0.145 0.000 1.049 178 V CB -1.181 30.358 31.823 -0.474 0.000 0.651 178 V HN -0.459 7.491 8.190 -0.293 0.064 0.450 179 A N -3.480 119.265 122.820 -0.124 0.000 1.929 179 A HA -0.253 4.050 4.320 -0.029 0.000 0.216 179 A C 2.126 179.744 177.584 0.058 0.000 1.176 179 A CA 3.195 55.210 52.037 -0.035 0.000 0.628 179 A CB -0.374 18.587 19.000 -0.065 0.000 0.816 179 A HN 0.478 8.507 8.150 -0.191 0.006 0.444 180 T N 1.087 115.665 114.554 0.039 0.000 2.701 180 T HA -0.390 3.983 4.350 0.038 0.000 0.263 180 T C 1.975 176.729 174.700 0.089 0.000 1.040 180 T CA 4.492 66.621 62.100 0.049 0.000 1.147 180 T CB -0.421 68.461 68.868 0.024 0.000 0.865 180 T HN -0.383 7.762 8.240 0.001 0.096 0.426 181 R N 1.667 122.243 120.500 0.127 0.000 2.081 181 R HA -0.342 4.031 4.340 0.055 0.000 0.235 181 R C 1.934 178.313 176.300 0.132 0.000 1.131 181 R CA 3.780 59.949 56.100 0.116 0.000 0.960 181 R CB -0.071 30.308 30.300 0.132 0.000 0.856 181 R HN 0.381 8.612 8.270 0.121 0.111 0.436 182 W N -2.691 118.596 121.300 -0.022 0.000 2.402 182 W HA -0.100 4.556 4.660 -0.005 0.000 0.286 182 W C 2.509 179.023 176.519 -0.007 0.000 1.221 182 W CA 3.600 60.939 57.345 -0.011 0.000 1.257 182 W CB -0.472 28.981 29.460 -0.011 0.000 1.120 182 W HN 0.020 8.547 8.180 0.578 0.000 0.551 183 T N 2.921 117.595 114.554 0.200 0.000 2.737 183 T HA -0.296 4.124 4.350 0.117 0.000 0.265 183 T C 1.944 176.682 174.700 0.063 0.000 1.038 183 T CA 4.246 66.412 62.100 0.110 0.000 1.144 183 T CB -0.642 68.270 68.868 0.074 0.000 0.866 183 T HN -0.088 8.168 8.240 0.206 0.107 0.434 184 K N 1.791 122.217 120.400 0.044 0.000 2.057 184 K HA -0.237 4.093 4.320 0.017 0.000 0.206 184 K C 2.978 179.573 176.600 -0.009 0.000 1.050 184 K CA 2.381 58.677 56.287 0.015 0.000 0.935 184 K CB -0.353 32.151 32.500 0.007 0.000 0.715 184 K HN -0.518 7.765 8.250 0.057 0.000 0.439 185 E N -2.674 117.504 120.200 -0.037 0.000 2.106 185 E HA -0.221 4.085 4.350 -0.073 0.000 0.192 185 E C 1.478 178.041 176.600 -0.063 0.000 0.984 185 E CA 2.251 58.599 56.400 -0.087 0.000 0.806 185 E CB -0.033 29.550 29.700 -0.195 0.000 0.750 185 E HN -0.020 8.322 8.360 -0.031 0.000 0.458 186 T N -7.588 106.950 114.554 -0.025 0.000 3.148 186 T HA -0.131 4.214 4.350 -0.009 0.000 0.253 186 T C -0.173 174.544 174.700 0.027 0.000 1.134 186 T CA 0.295 62.403 62.100 0.013 0.000 1.051 186 T CB 0.451 69.367 68.868 0.079 0.000 0.959 186 T HN -0.087 8.041 8.240 -0.004 0.110 0.525 187 N N -0.346 118.365 118.700 0.020 0.000 2.725 187 N HA -0.386 4.366 4.740 0.020 0.000 0.251 187 N C -1.629 173.905 175.510 0.039 0.000 1.031 187 N CA 1.196 54.261 53.050 0.024 0.000 0.720 187 N CB -1.080 37.417 38.487 0.017 0.000 0.930 187 N HN -0.537 7.639 8.380 0.010 0.210 0.543 188 V N -1.400 118.544 119.914 0.049 0.000 2.427 188 V HA 0.089 4.244 4.120 0.059 0.000 0.286 188 V C -0.281 175.843 176.094 0.051 0.000 1.034 188 V CA -0.867 61.468 62.300 0.057 0.000 0.893 188 V CB 0.904 32.769 31.823 0.070 0.000 0.982 188 V HN -0.006 8.214 8.190 0.050 0.000 0.452 189 S N 3.520 119.253 115.700 0.056 0.000 2.523 189 S HA 0.107 4.602 4.470 0.042 0.000 0.217 189 S C -0.259 174.379 174.600 0.064 0.000 0.996 189 S CA 0.258 58.490 58.200 0.053 0.000 0.921 189 S CB 1.807 65.040 63.200 0.056 0.000 0.829 189 S HN 0.224 8.571 8.310 0.062 0.000 0.495 190 R N 0.385 120.929 120.500 0.074 0.000 2.673 190 R HA 0.680 5.204 4.340 0.091 -0.129 0.281 190 R C -2.567 173.772 176.300 0.066 0.000 0.991 190 R CA -0.488 55.669 56.100 0.096 0.000 0.896 190 R CB 4.373 34.758 30.300 0.141 0.000 1.201 190 R HN -0.793 7.471 8.270 0.070 0.048 0.457 191 I N 1.900 122.502 120.570 0.054 0.000 2.499 191 I HA 0.351 4.649 4.170 0.006 -0.124 0.288 191 I C -1.982 174.150 176.117 0.024 0.000 1.048 191 I CA -0.756 60.550 61.300 0.010 0.000 1.062 191 I CB 3.935 41.920 38.000 -0.026 0.000 1.238 191 I HN 0.769 9.012 8.210 0.054 0.000 0.426 192 I N 6.688 127.247 120.570 -0.019 0.000 2.406 192 I HA 0.270 4.601 4.170 0.062 -0.124 0.290 192 I C -1.675 174.367 176.117 -0.125 0.000 0.999 192 I CA -1.150 60.135 61.300 -0.025 0.000 1.124 192 I CB 2.683 40.649 38.000 -0.057 0.000 1.289 192 I HN 0.478 8.657 8.210 -0.052 0.000 0.441 193 V N 7.403 127.262 119.914 -0.092 0.000 2.407 193 V HA 0.143 4.129 4.120 -0.224 0.000 0.278 193 V C -1.436 174.589 176.094 -0.114 0.000 1.037 193 V CA -0.970 61.247 62.300 -0.138 0.000 0.900 193 V CB 1.237 33.012 31.823 -0.080 0.000 0.983 193 V HN 0.948 9.003 8.190 -0.029 0.117 0.459 194 V N 8.543 128.361 119.914 -0.161 0.000 2.293 194 V HA 0.629 4.987 4.120 0.007 -0.233 0.275 194 V C -1.424 174.705 176.094 0.058 0.000 1.021 194 V CA -0.848 61.447 62.300 -0.009 0.000 0.815 194 V CB 0.617 32.514 31.823 0.122 0.000 1.025 194 V HN -0.026 7.986 8.190 -0.296 0.000 0.448 195 S N 4.979 120.701 115.700 0.037 0.000 2.582 195 S HA 0.272 4.778 4.470 0.059 0.000 0.287 195 S C -1.107 173.506 174.600 0.022 0.000 1.146 195 S CA -0.794 57.428 58.200 0.038 0.000 0.941 195 S CB 1.741 64.955 63.200 0.023 0.000 1.115 195 S HN -0.132 8.191 8.310 0.022 0.000 0.458 196 D N 8.249 128.661 120.400 0.020 0.000 2.183 196 D HA -0.227 4.419 4.640 0.011 0.000 0.203 196 D C 1.675 177.978 176.300 0.006 0.000 0.969 196 D CA 3.002 57.009 54.000 0.011 0.000 0.842 196 D CB -0.057 40.747 40.800 0.007 0.000 0.957 196 D HN 0.652 9.037 8.370 0.024 0.000 0.484 197 E N -0.945 119.258 120.200 0.005 0.000 2.047 197 E HA -0.259 4.090 4.350 -0.001 0.000 0.191 197 E C 1.611 178.211 176.600 0.000 0.000 0.987 197 E CA 2.379 58.779 56.400 0.001 0.000 0.799 197 E CB -0.047 29.653 29.700 -0.001 0.000 0.752 197 E HN -0.405 7.959 8.360 0.008 0.000 0.449 198 V N -1.419 118.496 119.914 0.001 0.000 2.379 198 V HA -0.250 3.868 4.120 -0.003 0.000 0.245 198 V C 2.187 178.281 176.094 -0.000 0.000 1.044 198 V CA 2.244 64.543 62.300 -0.002 0.000 1.036 198 V CB -0.329 31.491 31.823 -0.005 0.000 0.664 198 V HN -0.786 7.406 8.190 0.003 0.000 0.453 199 A N 0.021 122.843 122.820 0.002 0.000 2.024 199 A HA -0.292 4.031 4.320 0.005 0.000 0.220 199 A C 0.394 177.980 177.584 0.004 0.000 1.164 199 A CA 2.530 54.569 52.037 0.005 0.000 0.643 199 A CB -0.594 18.411 19.000 0.007 0.000 0.806 199 A HN -0.206 7.946 8.150 0.004 0.000 0.451 200 A N -4.736 118.085 122.820 0.002 0.000 2.208 200 A HA 0.071 4.392 4.320 0.002 0.000 0.209 200 A C -0.569 177.015 177.584 0.001 0.000 1.161 200 A CA -0.020 52.018 52.037 0.002 0.000 0.782 200 A CB 0.392 19.392 19.000 0.000 0.000 0.816 200 A HN -0.643 7.366 8.150 0.002 0.142 0.477 201 D N -0.624 119.776 120.400 -0.000 0.000 2.467 201 D HA 0.247 4.886 4.640 -0.001 0.000 0.220 201 D C 0.299 176.599 176.300 -0.000 0.000 1.103 201 D CA -1.565 52.434 54.000 -0.001 0.000 0.886 201 D CB -0.022 40.777 40.800 -0.002 0.000 1.025 201 D HN -0.149 8.007 8.370 0.000 0.215 0.514 202 T N 4.303 118.857 114.554 0.001 0.000 2.867 202 T HA -0.282 4.069 4.350 0.002 0.000 0.268 202 T C 1.649 176.348 174.700 -0.000 0.000 1.057 202 T CA 2.618 64.718 62.100 0.001 0.000 1.136 202 T CB -0.331 68.538 68.868 0.002 0.000 0.874 202 T HN 0.106 8.346 8.240 0.001 0.000 0.466 203 V N 2.041 121.954 119.914 -0.001 0.000 2.307 203 V HA -0.453 3.667 4.120 -0.001 0.000 0.245 203 V C 1.297 177.389 176.094 -0.003 0.000 1.045 203 V CA 4.264 66.563 62.300 -0.002 0.000 1.024 203 V CB -0.428 31.394 31.823 -0.001 0.000 0.651 203 V HN -0.445 7.846 8.190 -0.001 -0.102 0.449 204 R N -1.025 119.472 120.500 -0.004 0.000 2.081 204 R HA -0.348 3.989 4.340 -0.005 0.000 0.235 204 R C 1.696 177.991 176.300 -0.008 0.000 1.131 204 R CA 3.410 59.507 56.100 -0.005 0.000 0.960 204 R CB -0.221 30.076 30.300 -0.006 0.000 0.856 204 R HN -0.583 8.096 8.270 -0.003 -0.411 0.436 205 K N -1.689 118.707 120.400 -0.007 0.000 2.063 205 K HA -0.317 3.996 4.320 -0.012 0.000 0.208 205 K C 2.275 178.868 176.600 -0.011 0.000 1.048 205 K CA 3.529 59.811 56.287 -0.008 0.000 0.928 205 K CB -0.347 32.152 32.500 -0.003 0.000 0.713 205 K HN -0.264 7.983 8.250 -0.004 0.000 0.442 206 T N 2.611 117.160 114.554 -0.007 0.000 2.708 206 T HA -0.294 4.051 4.350 -0.008 0.000 0.266 206 T C 2.122 176.816 174.700 -0.011 0.000 1.037 206 T CA 4.470 66.566 62.100 -0.008 0.000 1.146 206 T CB -0.477 68.388 68.868 -0.004 0.000 0.865 206 T HN -0.448 7.783 8.240 -0.005 0.005 0.435 207 L N 0.871 122.088 121.223 -0.009 0.000 2.046 207 L HA -0.351 3.984 4.340 -0.009 0.000 0.208 207 L C 2.382 179.243 176.870 -0.015 0.000 1.077 207 L CA 3.181 58.015 54.840 -0.010 0.000 0.747 207 L CB -0.428 41.628 42.059 -0.006 0.000 0.896 207 L HN -0.483 7.743 8.230 -0.007 0.000 0.432 208 L N -3.238 117.975 121.223 -0.018 0.000 2.046 208 L HA -0.367 3.960 4.340 -0.023 0.000 0.208 208 L C 2.469 179.317 176.870 -0.037 0.000 1.077 208 L CA 2.930 57.754 54.840 -0.026 0.000 0.747 208 L CB -0.366 41.676 42.059 -0.029 0.000 0.896 208 L HN 0.186 8.407 8.230 -0.015 0.000 0.432 209 T N -4.134 110.398 114.554 -0.038 0.000 2.867 209 T HA -0.292 4.014 4.350 -0.073 0.000 0.268 209 T C 2.276 176.952 174.700 -0.040 0.000 1.057 209 T CA 2.872 64.941 62.100 -0.050 0.000 1.136 209 T CB -0.208 68.635 68.868 -0.042 0.000 0.874 209 T HN -0.074 8.148 8.240 -0.030 0.000 0.466 210 Q N 0.912 120.696 119.800 -0.026 0.000 2.389 210 Q HA -0.026 4.302 4.340 -0.020 0.000 0.204 210 Q C 1.083 177.072 176.000 -0.020 0.000 0.944 210 Q CA 2.024 57.815 55.803 -0.020 0.000 0.908 210 Q CB 0.551 29.281 28.738 -0.013 0.000 1.002 210 Q HN -0.199 7.947 8.270 -0.023 0.110 0.493 211 V N -7.748 112.152 119.914 -0.022 0.000 3.271 211 V HA 0.307 4.418 4.120 -0.016 0.000 0.327 211 V C -0.856 175.223 176.094 -0.026 0.000 1.389 211 V CA -1.211 61.077 62.300 -0.019 0.000 1.156 211 V CB -0.280 31.535 31.823 -0.015 0.000 1.103 211 V HN -0.656 7.372 8.190 -0.025 0.147 0.453 212 A N 3.063 125.861 122.820 -0.036 0.000 2.522 212 A HA 0.100 4.391 4.320 -0.047 0.000 0.256 212 A C -1.665 175.900 177.584 -0.032 0.000 1.086 212 A CA -1.472 50.537 52.037 -0.046 0.000 0.763 212 A CB -0.849 18.109 19.000 -0.071 0.000 1.024 212 A HN -0.873 7.081 8.150 -0.038 0.174 0.502 213 P HA 0.017 4.430 4.420 -0.011 0.000 0.264 213 P C -1.996 175.297 177.300 -0.011 0.000 1.173 213 P CA -0.985 62.107 63.100 -0.013 0.000 0.761 213 P CB -0.476 31.221 31.700 -0.005 0.000 0.794 214 P HA -0.092 4.324 4.420 -0.006 0.000 0.264 214 P C 0.923 178.223 177.300 0.001 0.000 1.193 214 P CA 0.636 63.734 63.100 -0.003 0.000 0.763 214 P CB 0.324 32.023 31.700 -0.000 0.000 0.810 215 G N 2.559 111.361 108.800 0.002 0.000 2.212 215 G HA2 -0.256 3.710 3.960 0.011 0.000 0.266 215 G HA3 -0.256 3.710 3.960 0.011 0.000 0.266 215 G C -0.846 174.061 174.900 0.011 0.000 0.978 215 G CA -0.053 45.053 45.100 0.009 0.000 0.632 215 G HN 0.264 8.554 8.290 -0.000 0.000 0.537 216 V N 1.400 121.314 119.914 0.001 0.000 2.513 216 V HA 0.208 4.517 4.120 0.014 -0.181 0.299 216 V C -0.687 175.387 176.094 -0.032 0.000 1.035 216 V CA -1.572 60.727 62.300 -0.002 0.000 0.889 216 V CB 1.892 33.714 31.823 -0.002 0.000 0.988 216 V HN -0.345 7.735 8.190 -0.004 0.107 0.440 217 T N 3.181 117.709 114.554 -0.043 0.000 2.829 217 T HA 0.270 4.528 4.350 -0.153 0.000 0.282 217 T C -1.529 173.000 174.700 -0.285 0.000 0.990 217 T CA -1.876 60.131 62.100 -0.156 0.000 1.028 217 T CB 1.547 70.358 68.868 -0.095 0.000 0.951 217 T HN 0.189 8.428 8.240 -0.001 0.000 0.460 218 A N 4.401 126.996 122.820 -0.375 0.000 2.318 218 A HA 0.556 4.918 4.320 -0.211 -0.169 0.324 218 A C -1.137 176.151 177.584 -0.494 0.000 1.170 218 A CA -1.442 50.408 52.037 -0.312 0.000 0.810 218 A CB 2.187 21.090 19.000 -0.162 0.000 1.198 218 A HN 0.317 8.269 8.150 -0.330 0.000 0.484 219 H N 2.416 121.464 119.070 -0.037 0.000 2.679 219 H HA 0.371 4.913 4.556 -0.022 0.000 0.367 219 H C -1.506 173.794 175.328 -0.046 0.000 1.162 219 H CA -1.118 54.908 56.048 -0.037 0.000 1.181 219 H CB 3.706 33.440 29.762 -0.047 0.000 1.693 219 H HN 0.772 9.013 8.280 -0.064 0.000 0.538 220 V N 2.959 122.929 119.914 0.094 0.000 2.443 220 V HA 0.305 4.559 4.120 0.010 -0.128 0.293 220 V C -1.442 174.670 176.094 0.030 0.000 1.021 220 V CA -0.869 61.451 62.300 0.032 0.000 0.848 220 V CB 1.080 32.912 31.823 0.014 0.000 0.998 220 V HN 0.323 8.591 8.190 0.130 0.000 0.424 221 V N 3.167 123.089 119.914 0.012 0.000 3.181 221 V HA 0.594 4.722 4.120 0.013 0.000 0.308 221 V C -2.452 173.650 176.094 0.013 0.000 1.214 221 V CA -3.395 58.911 62.300 0.009 0.000 1.053 221 V CB 3.093 34.914 31.823 -0.003 0.000 1.069 221 V HN 0.732 8.922 8.190 0.001 0.000 0.441 222 D N -1.379 119.031 120.400 0.016 0.000 2.388 222 D HA 0.241 4.938 4.640 0.026 -0.041 0.254 222 D C 1.390 177.711 176.300 0.033 0.000 1.111 222 D CA -1.298 52.716 54.000 0.023 0.000 0.993 222 D CB 1.594 42.403 40.800 0.015 0.000 1.118 222 D HN -0.112 8.266 8.370 0.013 0.000 0.502 223 V N -0.100 119.839 119.914 0.041 0.000 2.332 223 V HA -0.498 3.670 4.120 0.079 0.000 0.248 223 V C 1.625 177.733 176.094 0.024 0.000 1.055 223 V CA 4.958 67.285 62.300 0.046 0.000 1.038 223 V CB -0.346 31.493 31.823 0.027 0.000 0.651 223 V HN -0.218 8.152 8.190 0.037 -0.158 0.450 224 A N -1.207 121.620 122.820 0.012 0.000 1.902 224 A HA -0.294 4.026 4.320 0.001 0.000 0.217 224 A C 1.922 179.512 177.584 0.010 0.000 1.181 224 A CA 3.043 55.084 52.037 0.006 0.000 0.623 224 A CB -0.759 18.243 19.000 0.002 0.000 0.818 224 A HN -0.093 8.064 8.150 0.011 0.000 0.443 225 K N -1.246 119.161 120.400 0.012 0.000 2.097 225 K HA -0.269 4.056 4.320 0.009 0.000 0.205 225 K C 1.976 178.584 176.600 0.013 0.000 1.050 225 K CA 2.723 59.016 56.287 0.010 0.000 0.938 225 K CB 0.162 32.667 32.500 0.007 0.000 0.718 225 K HN 0.558 9.522 8.250 0.013 -0.706 0.442 226 M N 0.632 120.245 119.600 0.021 0.000 2.117 226 M HA -0.304 4.180 4.480 0.008 0.000 0.262 226 M C 1.539 177.869 176.300 0.050 0.000 1.065 226 M CA 2.154 57.472 55.300 0.031 0.000 1.114 226 M CB -0.566 32.071 32.600 0.062 0.000 1.361 226 M HN 0.271 8.378 8.290 0.026 0.199 0.408 227 I N -1.180 119.412 120.570 0.037 0.000 2.361 227 I HA -0.485 3.705 4.170 0.034 0.000 0.251 227 I C 1.215 177.370 176.117 0.063 0.000 1.133 227 I CA 3.491 64.812 61.300 0.036 0.000 1.413 227 I CB -0.083 37.918 38.000 0.002 0.000 1.073 227 I HN -0.501 7.725 8.210 0.027 0.000 0.424 228 R N -1.838 118.685 120.500 0.039 0.000 2.090 228 R HA -0.250 4.105 4.340 0.025 0.000 0.228 228 R C 1.583 177.907 176.300 0.039 0.000 1.110 228 R CA 2.685 58.803 56.100 0.031 0.000 0.973 228 R CB -0.105 30.205 30.300 0.017 0.000 0.869 228 R HN -0.751 7.426 8.270 0.028 0.110 0.440 229 V N -2.498 117.435 119.914 0.031 0.000 2.343 229 V HA -0.365 3.780 4.120 0.041 0.000 0.247 229 V C 1.804 177.912 176.094 0.024 0.000 1.051 229 V CA 3.656 65.957 62.300 0.003 0.000 1.036 229 V CB 0.328 32.088 31.823 -0.104 0.000 0.654 229 V HN -0.338 7.785 8.190 0.025 0.082 0.451 230 Y N -0.323 119.943 120.300 -0.056 0.000 2.293 230 Y HA -0.364 4.180 4.550 -0.009 0.000 0.291 230 Y C 0.682 176.535 175.900 -0.077 0.000 1.137 230 Y CA 3.036 61.115 58.100 -0.035 0.000 1.202 230 Y CB 0.339 38.781 38.460 -0.031 0.000 0.990 230 Y HN -0.224 8.154 8.280 0.167 0.003 0.537 231 N N -2.061 116.662 118.700 0.038 0.000 2.575 231 N HA -0.172 4.396 4.740 -0.288 0.000 0.192 231 N C -0.752 174.645 175.510 -0.189 0.000 1.200 231 N CA 1.093 54.059 53.050 -0.141 0.000 0.897 231 N CB -0.110 38.346 38.487 -0.052 0.000 0.990 231 N HN -0.602 7.720 8.380 0.113 0.125 0.449 232 N N 0.836 119.479 118.700 -0.095 0.000 2.446 232 N HA 0.425 5.154 4.740 -0.017 0.000 0.265 232 N C -1.492 174.048 175.510 0.049 0.000 0.975 232 N CA -3.137 49.915 53.050 0.003 0.000 0.928 232 N CB 1.414 39.957 38.487 0.093 0.000 1.160 232 N HN -0.608 7.513 8.380 -0.073 0.215 0.495 233 P HA -0.079 4.495 4.420 0.257 0.000 0.236 233 P C 0.768 178.072 177.300 0.008 0.000 1.172 233 P CA 0.835 64.028 63.100 0.156 0.000 0.759 233 P CB -0.191 31.618 31.700 0.181 0.000 0.843 234 K N -0.100 120.251 120.400 -0.081 0.000 2.281 234 K HA -0.258 3.926 4.320 -0.226 0.000 0.203 234 K C 0.665 176.975 176.600 -0.484 0.000 1.046 234 K CA 2.475 58.571 56.287 -0.318 0.000 0.938 234 K CB 0.013 32.220 32.500 -0.488 0.000 0.737 234 K HN 0.396 8.930 8.250 -0.028 -0.301 0.458 235 Y N -4.428 115.851 120.300 -0.035 0.000 2.607 235 Y HA 0.014 4.551 4.550 -0.021 0.000 0.266 235 Y C -1.191 174.691 175.900 -0.030 0.000 1.178 235 Y CA -1.836 56.244 58.100 -0.033 0.000 1.226 235 Y CB -0.400 38.033 38.460 -0.044 0.000 1.144 235 Y HN -0.726 7.564 8.280 0.080 0.038 0.528 236 A N 0.409 123.262 122.820 0.055 0.000 2.565 236 A HA -0.281 4.210 4.320 0.034 -0.150 0.237 236 A C 0.811 178.408 177.584 0.022 0.000 1.053 236 A CA 1.486 53.538 52.037 0.025 0.000 0.755 236 A CB -0.603 18.383 19.000 -0.022 0.000 0.980 236 A HN 0.060 8.010 8.150 0.015 0.209 0.506 237 G N 5.008 113.823 108.800 0.026 0.000 2.435 237 G HA2 -0.512 3.464 3.960 0.026 0.000 0.245 237 G HA3 -0.512 3.457 3.960 0.014 0.000 0.245 237 G C -0.519 174.414 174.900 0.055 0.000 1.073 237 G CA 0.597 45.714 45.100 0.029 0.000 0.638 237 G HN 0.406 8.710 8.290 0.024 0.000 0.521 238 E N 2.554 122.801 120.200 0.079 0.000 2.502 238 E HA -0.178 4.223 4.350 0.085 0.000 0.261 238 E C -0.406 176.256 176.600 0.104 0.000 0.974 238 E CA 0.655 57.119 56.400 0.107 0.000 0.936 238 E CB 0.424 30.238 29.700 0.189 0.000 0.926 238 E HN -0.381 7.798 8.360 0.079 0.228 0.459 239 R N 3.640 124.194 120.500 0.090 0.000 2.207 239 R HA 0.591 5.207 4.340 0.091 -0.221 0.334 239 R C -0.953 175.398 176.300 0.085 0.000 1.013 239 R CA -0.468 55.683 56.100 0.085 0.000 0.858 239 R CB 0.912 31.254 30.300 0.070 0.000 1.094 239 R HN 0.405 8.725 8.270 0.084 0.000 0.457 240 V N 3.148 123.113 119.914 0.084 0.000 2.769 240 V HA 0.407 4.696 4.120 0.065 -0.130 0.312 240 V C -1.410 174.722 176.094 0.062 0.000 1.061 240 V CA -2.149 60.190 62.300 0.064 0.000 0.931 240 V CB 3.441 35.283 31.823 0.031 0.000 1.010 240 V HN -0.103 8.145 8.190 0.096 0.000 0.433 241 M N 5.320 124.946 119.600 0.043 0.000 2.238 241 M HA 0.562 5.238 4.480 0.064 -0.158 0.350 241 M C -2.030 174.248 176.300 -0.038 0.000 1.138 241 M CA -1.168 54.152 55.300 0.034 0.000 1.040 241 M CB 2.863 35.490 32.600 0.045 0.000 1.639 241 M HN -0.168 8.145 8.290 0.038 0.000 0.451 242 L N 4.855 126.042 121.223 -0.060 0.000 2.282 242 L HA 0.444 4.713 4.340 -0.323 -0.122 0.288 242 L C -1.445 175.121 176.870 -0.506 0.000 1.033 242 L CA -1.140 53.524 54.840 -0.294 0.000 0.807 242 L CB 0.904 42.891 42.059 -0.119 0.000 1.209 242 L HN 0.516 8.759 8.230 0.021 0.000 0.423 243 L N 1.229 122.043 121.223 -0.682 0.000 2.296 243 L HA 0.727 5.084 4.340 -0.327 -0.214 0.286 243 L C -0.945 175.466 176.870 -0.765 0.000 1.023 243 L CA -1.188 53.343 54.840 -0.514 0.000 0.812 243 L CB 1.524 43.425 42.059 -0.264 0.000 1.223 243 L HN 0.044 7.893 8.230 -0.635 0.000 0.421 244 F N 0.320 120.262 119.950 -0.014 0.000 2.611 244 F HA 0.557 5.071 4.527 -0.022 0.000 0.324 244 F C 0.409 176.197 175.800 -0.021 0.000 1.061 244 F CA -1.682 56.306 58.000 -0.020 0.000 0.954 244 F CB 4.140 43.126 39.000 -0.024 0.000 1.301 244 F HN 0.105 8.369 8.300 -0.061 0.000 0.482 245 T N -2.986 111.682 114.554 0.190 0.000 2.990 245 T HA 0.111 4.508 4.350 0.065 -0.008 0.250 245 T C -1.300 173.439 174.700 0.065 0.000 1.041 245 T CA -0.960 61.191 62.100 0.085 0.000 1.010 245 T CB 1.238 70.135 68.868 0.048 0.000 1.003 245 T HN 0.675 9.060 8.240 0.240 0.000 0.499 246 N N -1.564 117.171 118.700 0.059 0.000 2.367 246 N HA 0.179 4.915 4.740 -0.008 0.000 0.278 246 N C -1.690 173.748 175.510 -0.119 0.000 1.117 246 N CA -2.538 50.498 53.050 -0.023 0.000 0.867 246 N CB 0.091 38.551 38.487 -0.044 0.000 1.649 246 N HN -0.942 7.503 8.380 0.109 0.000 0.479 247 P HA -0.125 4.067 4.420 -0.381 0.000 0.228 247 P C 0.642 177.710 177.300 -0.386 0.000 1.151 247 P CA 2.266 65.101 63.100 -0.442 0.000 0.770 247 P CB 0.253 31.355 31.700 -0.996 0.000 0.786 248 T N 0.370 114.757 114.554 -0.279 0.000 2.777 248 T HA -0.313 3.901 4.350 -0.227 0.000 0.266 248 T C 1.455 176.023 174.700 -0.220 0.000 1.040 248 T CA 5.653 67.622 62.100 -0.218 0.000 1.141 248 T CB -0.471 68.308 68.868 -0.147 0.000 0.868 248 T HN 0.094 8.124 8.240 -0.232 0.071 0.444 249 D N 0.496 120.765 120.400 -0.219 0.000 2.264 249 D HA -0.126 4.418 4.640 -0.160 0.000 0.208 249 D C 1.882 177.911 176.300 -0.452 0.000 0.966 249 D CA 3.279 57.139 54.000 -0.233 0.000 0.864 249 D CB -0.315 40.422 40.800 -0.105 0.000 0.933 249 D HN -0.456 8.044 8.370 -0.187 -0.243 0.499 250 V N 0.099 119.661 119.914 -0.587 0.000 2.379 250 V HA -0.359 3.189 4.120 -0.953 0.000 0.245 250 V C 1.421 177.291 176.094 -0.375 0.000 1.044 250 V CA 4.221 66.118 62.300 -0.670 0.000 1.036 250 V CB 0.188 31.660 31.823 -0.586 0.000 0.664 250 V HN -0.949 6.787 8.190 -0.484 0.163 0.453 251 E N 0.126 120.150 120.200 -0.294 0.000 2.153 251 E HA -0.499 3.743 4.350 -0.180 0.000 0.194 251 E C 2.044 178.541 176.600 -0.171 0.000 0.988 251 E CA 3.533 59.812 56.400 -0.201 0.000 0.811 251 E CB -0.152 29.442 29.700 -0.177 0.000 0.746 251 E HN -0.476 7.694 8.360 -0.316 0.000 0.466 252 R N -1.324 119.070 120.500 -0.178 0.000 2.081 252 R HA -0.276 4.000 4.340 -0.107 0.000 0.235 252 R C 2.660 178.882 176.300 -0.130 0.000 1.131 252 R CA 3.362 59.383 56.100 -0.132 0.000 0.960 252 R CB -0.080 30.151 30.300 -0.115 0.000 0.856 252 R HN -0.589 7.541 8.270 -0.209 0.014 0.436 253 L N -0.967 120.155 121.223 -0.168 0.000 2.046 253 L HA -0.333 3.940 4.340 -0.112 0.000 0.208 253 L C 1.983 178.762 176.870 -0.152 0.000 1.077 253 L CA 3.768 58.519 54.840 -0.148 0.000 0.747 253 L CB -0.129 41.835 42.059 -0.158 0.000 0.896 253 L HN -0.586 7.431 8.230 -0.226 0.077 0.432 254 V N 0.542 120.363 119.914 -0.155 0.000 2.343 254 V HA -0.519 3.748 4.120 -0.130 -0.226 0.247 254 V C 3.008 179.042 176.094 -0.099 0.000 1.051 254 V CA 4.102 66.327 62.300 -0.125 0.000 1.036 254 V CB -0.230 31.526 31.823 -0.112 0.000 0.654 254 V HN -0.245 7.761 8.190 -0.178 0.078 0.451 255 E N -0.107 120.037 120.200 -0.093 0.000 2.153 255 E HA -0.289 4.025 4.350 -0.060 0.000 0.194 255 E C 1.724 178.286 176.600 -0.064 0.000 0.988 255 E CA 2.256 58.614 56.400 -0.070 0.000 0.811 255 E CB -0.200 29.460 29.700 -0.067 0.000 0.746 255 E HN -0.043 8.254 8.360 -0.106 0.000 0.466 256 G N -4.389 104.365 108.800 -0.076 0.000 2.776 256 G HA2 -0.100 3.831 3.960 -0.049 0.000 0.209 256 G HA3 -0.100 3.819 3.960 -0.069 0.000 0.209 256 G C 0.026 174.884 174.900 -0.070 0.000 1.145 256 G CA 0.088 45.149 45.100 -0.065 0.000 0.791 256 G HN -0.484 7.625 8.290 -0.091 0.127 0.530 257 G N -0.243 108.511 108.800 -0.077 0.000 2.131 257 G HA2 -0.391 3.541 3.960 -0.047 0.000 0.223 257 G HA3 -0.391 3.544 3.960 -0.042 0.000 0.223 257 G C -0.340 174.485 174.900 -0.125 0.000 0.990 257 G CA -0.261 44.800 45.100 -0.066 0.000 0.671 257 G HN -0.173 7.842 8.290 -0.080 0.227 0.521 258 V N 0.700 120.495 119.914 -0.199 0.000 2.614 258 V HA -0.086 3.683 4.120 -0.586 0.000 0.291 258 V C -0.362 175.606 176.094 -0.211 0.000 1.049 258 V CA 0.152 62.238 62.300 -0.357 0.000 1.038 258 V CB 0.628 32.237 31.823 -0.355 0.000 0.980 258 V HN -0.434 7.624 8.190 -0.164 0.033 0.481 259 K N 7.346 127.633 120.400 -0.188 0.000 2.234 259 K HA 0.236 4.530 4.320 -0.043 0.000 0.277 259 K C -1.314 175.269 176.600 -0.029 0.000 1.038 259 K CA -0.548 55.707 56.287 -0.052 0.000 0.888 259 K CB 0.876 33.393 32.500 0.030 0.000 1.091 259 K HN 0.215 8.285 8.250 -0.301 0.000 0.467 260 I N 4.817 125.377 120.570 -0.016 0.000 2.499 260 I HA 0.223 4.412 4.170 0.032 0.000 0.288 260 I C -0.242 175.891 176.117 0.026 0.000 1.048 260 I CA -0.644 60.662 61.300 0.011 0.000 1.062 260 I CB 2.489 40.483 38.000 -0.009 0.000 1.238 260 I HN 0.352 8.549 8.210 -0.022 0.000 0.426 261 T N 2.484 117.065 114.554 0.045 0.000 3.009 261 T HA 0.026 4.397 4.350 0.036 0.000 0.258 261 T C 0.113 174.843 174.700 0.050 0.000 1.063 261 T CA 0.621 62.748 62.100 0.044 0.000 1.139 261 T CB 0.552 69.449 68.868 0.049 0.000 0.890 261 T HN 0.185 8.459 8.240 0.056 0.000 0.471 262 S N -0.646 115.092 115.700 0.063 0.000 2.547 262 S HA 0.531 5.207 4.470 0.070 -0.165 0.270 262 S C -1.688 172.971 174.600 0.099 0.000 1.150 262 S CA -0.377 57.869 58.200 0.075 0.000 0.850 262 S CB 3.881 67.125 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 1.197 121.181 119.914 0.116 0.000 2.540 263 V HA 0.166 4.378 4.120 0.153 0.000 0.302 263 V C -2.284 173.909 176.094 0.165 0.000 1.035 263 V CA -1.848 60.542 62.300 0.150 0.000 0.873 263 V CB 2.900 34.820 31.823 0.162 0.000 0.992 263 V HN 0.739 8.995 8.190 0.110 0.000 0.428 264 N N 5.903 124.712 118.700 0.181 0.000 2.408 264 N HA 0.480 5.499 4.740 0.157 -0.185 0.280 264 N C -1.037 174.565 175.510 0.154 0.000 1.002 264 N CA -1.638 51.520 53.050 0.180 0.000 0.907 264 N CB 2.781 41.418 38.487 0.250 0.000 1.161 264 N HN 0.221 8.716 8.380 0.191 0.000 0.488 265 V N 5.359 125.347 119.914 0.122 0.000 2.353 265 V HA 0.099 4.300 4.120 0.135 0.000 0.264 265 V C -0.583 175.539 176.094 0.046 0.000 1.049 265 V CA -0.054 62.305 62.300 0.097 0.000 0.896 265 V CB -0.775 31.077 31.823 0.049 0.000 1.025 265 V HN 0.332 8.584 8.190 0.105 0.000 0.475 266 G N 7.515 116.309 108.800 -0.009 0.000 2.417 266 G HA2 0.149 4.195 3.960 -0.127 0.000 0.212 266 G HA3 0.149 4.017 3.960 -0.203 -0.030 0.212 266 G C -1.253 173.632 174.900 -0.025 0.000 1.187 266 G CA 0.601 45.639 45.100 -0.104 0.000 0.804 266 G HN 0.157 8.453 8.290 0.010 0.000 0.534 267 G N -3.071 105.727 108.800 -0.004 0.000 2.616 267 G HA2 0.525 4.496 3.960 0.018 0.000 0.294 267 G HA3 0.525 4.477 3.960 -0.013 0.000 0.294 267 G C -2.988 171.918 174.900 0.009 0.000 1.489 267 G CA 0.418 45.521 45.100 0.004 0.000 0.836 267 G HN -0.429 7.862 8.290 0.000 0.000 0.527 268 M N 0.297 119.908 119.600 0.019 0.000 2.183 268 M HA 0.350 4.837 4.480 0.013 0.000 0.277 268 M C -1.255 175.063 176.300 0.029 0.000 0.995 268 M CA -0.670 54.646 55.300 0.026 0.000 0.969 268 M CB 4.252 36.885 32.600 0.056 0.000 1.659 268 M HN 0.350 8.655 8.290 0.024 0.000 0.462 269 A N 5.127 127.951 122.820 0.007 0.000 2.566 269 A HA -0.175 4.168 4.320 0.038 0.000 0.245 269 A C -0.914 176.707 177.584 0.063 0.000 1.056 269 A CA 0.776 52.830 52.037 0.028 0.000 0.757 269 A CB 0.080 19.079 19.000 -0.002 0.000 0.979 269 A HN 0.213 8.356 8.150 -0.012 0.000 0.508 270 F N 3.851 123.791 119.950 -0.017 0.000 2.485 270 F HA -0.101 4.424 4.527 -0.003 0.000 0.327 270 F C -0.311 175.485 175.800 -0.007 0.000 1.203 270 F CA 1.014 59.009 58.000 -0.008 0.000 1.295 270 F CB 1.146 40.140 39.000 -0.009 0.000 1.191 270 F HN -0.175 8.274 8.300 0.249 0.000 0.588 271 R N 1.831 121.404 120.500 -1.546 0.000 2.690 271 R HA 0.137 4.243 4.340 -0.391 0.000 0.269 271 R C -1.646 174.027 176.300 -1.046 0.000 1.037 271 R CA -1.176 54.407 56.100 -0.862 0.000 0.877 271 R CB 3.856 33.926 30.300 -0.383 0.000 1.255 271 R HN 0.175 6.836 8.270 -2.681 0.000 0.467 272 Q N 1.428 121.012 119.800 -0.361 0.000 2.337 272 Q HA -0.095 4.225 4.340 -0.032 0.000 0.270 272 Q C 0.446 176.347 176.000 -0.164 0.000 1.002 272 Q CA 1.769 57.488 55.803 -0.141 0.000 0.888 272 Q CB -0.078 28.656 28.738 -0.007 0.000 1.222 272 Q HN 0.345 8.501 8.270 -0.191 0.000 0.400 273 G N 2.550 111.295 108.800 -0.092 0.000 2.213 273 G HA2 -0.387 3.557 3.960 -0.027 0.000 0.236 273 G HA3 -0.387 3.528 3.960 -0.075 0.000 0.236 273 G C -0.786 174.059 174.900 -0.093 0.000 0.991 273 G CA -0.379 44.679 45.100 -0.070 0.000 0.629 273 G HN 0.512 8.789 8.290 -0.021 0.000 0.517 274 K N 0.324 120.607 120.400 -0.194 0.000 2.139 274 K HA 0.338 4.605 4.320 -0.089 0.000 0.243 274 K C -1.041 175.547 176.600 -0.020 0.000 0.983 274 K CA -0.813 55.376 56.287 -0.163 0.000 0.890 274 K CB 1.721 34.033 32.500 -0.314 0.000 1.090 274 K HN -0.522 7.442 8.250 -0.323 0.092 0.445 275 T N 3.448 118.029 114.554 0.045 0.000 2.823 275 T HA 0.198 4.655 4.350 0.179 0.000 0.279 275 T C -1.500 173.302 174.700 0.171 0.000 0.998 275 T CA -0.807 61.368 62.100 0.126 0.000 0.994 275 T CB 1.658 70.569 68.868 0.072 0.000 0.960 275 T HN 0.012 8.261 8.240 0.016 0.000 0.448 276 Q N 7.911 127.845 119.800 0.224 0.000 2.307 276 Q HA 0.005 4.605 4.340 0.235 -0.119 0.259 276 Q C -0.180 175.871 176.000 0.085 0.000 0.998 276 Q CA 0.382 56.296 55.803 0.185 0.000 0.923 276 Q CB 0.197 29.007 28.738 0.120 0.000 1.196 276 Q HN 0.549 8.954 8.270 0.226 0.000 0.416 277 V N 2.425 122.378 119.914 0.064 0.000 3.125 277 V HA 0.201 4.332 4.120 0.019 0.000 0.249 277 V C -0.784 175.318 176.094 0.012 0.000 1.113 277 V CA 0.068 62.381 62.300 0.022 0.000 1.106 277 V CB 0.998 32.818 31.823 -0.005 0.000 0.768 277 V HN 0.628 8.867 8.190 0.082 0.000 0.468 278 N N -1.289 117.425 118.700 0.023 0.000 3.102 278 N HA 0.154 4.900 4.740 0.009 0.000 0.299 278 N C 0.087 175.609 175.510 0.019 0.000 1.482 278 N CA -1.240 51.820 53.050 0.016 0.000 0.785 278 N CB 2.553 41.048 38.487 0.014 0.000 1.680 278 N HN -0.709 7.696 8.380 0.042 0.000 0.594 279 N N -0.321 118.387 118.700 0.015 0.000 2.272 279 N HA -0.204 4.533 4.740 -0.005 0.000 0.185 279 N C -0.742 174.776 175.510 0.012 0.000 1.014 279 N CA 2.264 55.319 53.050 0.007 0.000 0.870 279 N CB 0.169 38.664 38.487 0.012 0.000 0.975 279 N HN 0.268 8.658 8.380 0.016 0.000 0.433 280 A N -5.127 117.710 122.820 0.028 0.000 2.524 280 A HA 0.217 4.564 4.320 0.045 0.000 0.267 280 A C -2.054 175.563 177.584 0.055 0.000 0.881 280 A CA -0.518 51.542 52.037 0.038 0.000 1.077 280 A CB 0.853 19.865 19.000 0.019 0.000 1.220 280 A HN -0.407 7.735 8.150 0.030 0.027 0.488 281 V N -0.173 119.779 119.914 0.062 0.000 2.409 281 V HA 0.192 4.349 4.120 0.062 0.000 0.291 281 V C -1.515 174.634 176.094 0.092 0.000 1.020 281 V CA -0.682 61.656 62.300 0.063 0.000 0.848 281 V CB 2.384 34.226 31.823 0.032 0.000 0.990 281 V HN -0.934 7.175 8.190 0.056 0.115 0.430 282 S N 6.702 122.461 115.700 0.099 0.000 2.532 282 S HA 0.822 5.535 4.470 0.129 -0.166 0.301 282 S C -1.257 173.381 174.600 0.063 0.000 1.083 282 S CA -1.609 56.650 58.200 0.097 0.000 1.025 282 S CB 2.850 66.088 63.200 0.064 0.000 1.056 282 S HN 0.289 8.649 8.310 0.083 0.000 0.494 283 V N -1.671 118.276 119.914 0.055 0.000 2.841 283 V HA 0.465 4.789 4.120 0.098 -0.145 0.310 283 V C -1.951 174.163 176.094 0.033 0.000 1.090 283 V CA -3.420 58.927 62.300 0.077 0.000 0.930 283 V CB 3.427 35.320 31.823 0.118 0.000 1.014 283 V HN 0.390 8.613 8.190 0.055 0.000 0.425 284 D N 3.212 123.628 120.400 0.026 0.000 2.449 284 D HA 0.328 4.961 4.640 -0.013 0.000 0.250 284 D C 1.014 177.323 176.300 0.015 0.000 1.050 284 D CA -2.265 51.734 54.000 -0.003 0.000 1.024 284 D CB 2.569 43.350 40.800 -0.032 0.000 1.218 284 D HN -0.678 7.884 8.370 0.046 -0.165 0.566 285 E N -0.708 119.494 120.200 0.003 0.000 2.267 285 E HA -0.452 3.911 4.350 0.021 0.000 0.197 285 E C 2.136 178.738 176.600 0.003 0.000 0.998 285 E CA 3.870 60.275 56.400 0.008 0.000 0.830 285 E CB -0.029 29.671 29.700 -0.001 0.000 0.751 285 E HN 0.623 8.979 8.360 -0.007 0.000 0.491 286 K N -0.427 119.965 120.400 -0.012 0.000 2.076 286 K HA -0.176 4.123 4.320 -0.035 0.000 0.204 286 K C 1.538 178.110 176.600 -0.047 0.000 1.051 286 K CA 2.948 59.215 56.287 -0.034 0.000 0.949 286 K CB -0.022 32.451 32.500 -0.045 0.000 0.726 286 K HN -0.088 8.177 8.250 -0.015 -0.024 0.443 287 D N 0.446 120.833 120.400 -0.021 0.000 2.117 287 D HA -0.208 4.326 4.640 -0.176 0.000 0.197 287 D C 2.533 178.887 176.300 0.090 0.000 0.987 287 D CA 3.564 57.548 54.000 -0.027 0.000 0.829 287 D CB -0.153 40.711 40.800 0.105 0.000 0.961 287 D HN 0.417 9.352 8.370 -0.003 -0.567 0.460 288 I N -0.336 120.337 120.570 0.172 0.000 2.179 288 I HA -0.552 3.877 4.170 0.433 0.000 0.242 288 I C 1.498 177.698 176.117 0.138 0.000 1.088 288 I CA 4.400 65.840 61.300 0.234 0.000 1.357 288 I CB -0.030 38.045 38.000 0.124 0.000 1.051 288 I HN 0.147 8.425 8.210 0.113 0.000 0.409 289 E N -0.371 119.856 120.200 0.044 0.000 2.118 289 E HA -0.452 3.912 4.350 0.023 0.000 0.195 289 E C 2.117 178.698 176.600 -0.032 0.000 0.992 289 E CA 3.383 59.787 56.400 0.006 0.000 0.804 289 E CB -0.172 29.517 29.700 -0.018 0.000 0.741 289 E HN -0.601 7.778 8.360 0.031 0.000 0.458 290 A N -0.738 122.013 122.820 -0.114 0.000 1.898 290 A HA -0.177 4.047 4.320 -0.159 0.000 0.216 290 A C 2.075 179.539 177.584 -0.199 0.000 1.181 290 A CA 2.841 54.746 52.037 -0.219 0.000 0.620 290 A CB -0.446 18.323 19.000 -0.386 0.000 0.819 290 A HN -0.514 7.553 8.150 -0.124 0.008 0.442 291 F N -2.200 117.733 119.950 -0.030 0.000 2.171 291 F HA -0.378 4.134 4.527 -0.026 0.000 0.300 291 F C 2.096 177.885 175.800 -0.018 0.000 1.090 291 F CA 3.654 61.641 58.000 -0.022 0.000 1.293 291 F CB -0.460 38.532 39.000 -0.012 0.000 1.013 291 F HN -0.415 7.727 8.300 -0.140 0.075 0.486 292 K N -0.566 119.933 120.400 0.165 0.000 2.097 292 K HA -0.315 4.061 4.320 0.094 0.000 0.206 292 K C 2.419 179.047 176.600 0.047 0.000 1.049 292 K CA 3.398 59.738 56.287 0.088 0.000 0.933 292 K CB -0.288 32.247 32.500 0.059 0.000 0.717 292 K HN -0.003 8.344 8.250 0.161 0.000 0.442 293 K N -0.484 119.927 120.400 0.018 0.000 2.057 293 K HA -0.275 4.044 4.320 -0.002 0.000 0.206 293 K C 2.646 179.245 176.600 -0.002 0.000 1.050 293 K CA 3.099 59.382 56.287 -0.007 0.000 0.935 293 K CB -0.124 32.354 32.500 -0.037 0.000 0.715 293 K HN -0.622 7.632 8.250 0.008 0.000 0.439 294 L N -1.291 119.934 121.223 0.004 0.000 2.046 294 L HA -0.468 3.865 4.340 -0.011 0.000 0.208 294 L C 1.906 178.797 176.870 0.036 0.000 1.077 294 L CA 3.079 57.927 54.840 0.013 0.000 0.747 294 L CB -0.492 41.587 42.059 0.034 0.000 0.896 294 L HN -0.263 7.968 8.230 0.001 0.000 0.432 295 N N -0.390 118.345 118.700 0.059 0.000 2.120 295 N HA -0.254 4.718 4.740 0.048 -0.203 0.188 295 N C 2.528 178.056 175.510 0.029 0.000 1.024 295 N CA 2.695 55.774 53.050 0.048 0.000 0.852 295 N CB -0.232 38.287 38.487 0.054 0.000 1.003 295 N HN -0.153 8.275 8.380 0.080 0.000 0.424 296 A N 0.072 122.906 122.820 0.023 0.000 2.070 296 A HA -0.069 4.260 4.320 0.014 0.000 0.220 296 A C 1.223 178.812 177.584 0.009 0.000 1.159 296 A CA 2.162 54.208 52.037 0.014 0.000 0.656 296 A CB -0.430 18.575 19.000 0.009 0.000 0.800 296 A HN 0.001 8.090 8.150 0.027 0.078 0.453 297 R N -3.262 117.243 120.500 0.008 0.000 2.334 297 R HA 0.041 4.382 4.340 0.002 0.000 0.220 297 R C 0.382 176.688 176.300 0.010 0.000 0.917 297 R CA -0.763 55.340 56.100 0.004 0.000 1.073 297 R CB 0.132 30.429 30.300 -0.004 0.000 1.056 297 R HN -0.674 7.438 8.270 0.011 0.164 0.506 298 G N -1.198 107.611 108.800 0.015 0.000 2.143 298 G HA2 -0.302 3.668 3.960 0.018 0.000 0.249 298 G HA3 -0.302 3.667 3.960 0.015 0.000 0.249 298 G C -0.479 174.434 174.900 0.023 0.000 0.981 298 G CA 0.039 45.150 45.100 0.018 0.000 0.665 298 G HN -0.068 8.033 8.290 0.016 0.198 0.528 299 I N 1.039 121.625 120.570 0.026 0.000 2.441 299 I HA -0.180 4.130 4.170 0.032 -0.121 0.287 299 I C -0.628 175.516 176.117 0.045 0.000 1.049 299 I CA 0.392 61.712 61.300 0.034 0.000 1.381 299 I CB 0.609 38.628 38.000 0.031 0.000 1.409 299 I HN -0.534 7.641 8.210 0.024 0.049 0.523 300 E N 7.234 127.462 120.200 0.047 0.000 2.331 300 E HA 0.105 4.479 4.350 0.041 0.000 0.272 300 E C -1.574 175.064 176.600 0.064 0.000 1.036 300 E CA -0.315 56.114 56.400 0.048 0.000 0.864 300 E CB 1.596 31.321 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 3.783 125.038 121.223 0.054 0.000 2.342 301 L HA 0.508 5.055 4.340 0.095 -0.150 0.276 301 L C -0.892 175.985 176.870 0.013 0.000 0.997 301 L CA -1.069 53.804 54.840 0.055 0.000 0.838 301 L CB 1.454 43.541 42.059 0.047 0.000 1.224 301 L HN 0.392 8.645 8.230 0.038 0.000 0.416 302 E N 4.013 124.234 120.200 0.035 0.000 2.212 302 E HA 0.767 5.275 4.350 0.005 -0.154 0.268 302 E C -1.402 175.215 176.600 0.027 0.000 0.902 302 E CA -1.652 54.765 56.400 0.029 0.000 0.779 302 E CB 4.100 33.835 29.700 0.058 0.000 1.172 302 E HN 0.298 8.699 8.360 0.069 0.000 0.409 303 V N 3.478 123.396 119.914 0.006 0.000 2.384 303 V HA 0.152 4.285 4.120 0.021 0.000 0.287 303 V C -1.944 174.184 176.094 0.058 0.000 1.020 303 V CA -0.168 62.138 62.300 0.010 0.000 0.850 303 V CB 1.287 33.082 31.823 -0.046 0.000 0.987 303 V HN 0.948 9.022 8.190 -0.002 0.115 0.436 304 R N 4.823 125.386 120.500 0.105 0.000 2.633 304 R HA 0.437 4.841 4.340 0.107 0.000 0.255 304 R C -1.031 175.387 176.300 0.197 0.000 1.106 304 R CA -0.396 55.793 56.100 0.149 0.000 0.959 304 R CB 2.847 33.258 30.300 0.185 0.000 1.259 304 R HN 0.022 8.355 8.270 0.104 0.000 0.453 305 K N 2.388 122.892 120.400 0.174 0.000 2.067 305 K HA 0.003 4.545 4.320 0.103 -0.160 0.203 305 K C -0.875 175.929 176.600 0.340 0.000 1.048 305 K CA 1.414 57.803 56.287 0.170 0.000 0.954 305 K CB 0.541 33.115 32.500 0.123 0.000 0.737 305 K HN 0.574 8.908 8.250 0.141 0.000 0.444 306 V N -7.618 112.524 119.914 0.380 0.000 2.914 306 V HA 0.380 5.075 4.120 0.958 0.000 0.314 306 V C 0.573 176.806 176.094 0.231 0.000 1.084 306 V CA -3.422 59.174 62.300 0.494 0.000 0.963 306 V CB 3.584 35.568 31.823 0.268 0.000 1.025 306 V HN -0.892 7.450 8.190 0.254 0.000 0.432 307 S N 0.875 116.495 115.700 -0.133 0.000 2.469 307 S HA -0.089 4.231 4.470 -0.251 0.000 0.238 307 S C 0.340 174.862 174.600 -0.130 0.000 0.998 307 S CA 2.337 60.350 58.200 -0.313 0.000 0.957 307 S CB -0.060 62.773 63.200 -0.611 0.000 0.764 307 S HN 0.429 8.556 8.310 -0.305 0.000 0.514 308 T N -5.728 108.789 114.554 -0.061 0.000 3.100 308 T HA 0.055 4.375 4.350 -0.050 0.000 0.253 308 T C -0.064 174.638 174.700 0.003 0.000 1.118 308 T CA -0.004 62.078 62.100 -0.031 0.000 1.058 308 T CB 0.005 68.865 68.868 -0.014 0.000 0.953 308 T HN -0.426 7.742 8.240 -0.031 0.053 0.515 309 D N 4.251 124.669 120.400 0.031 0.000 2.253 309 D HA 0.307 4.965 4.640 0.030 0.000 0.249 309 D C -2.122 174.197 176.300 0.031 0.000 1.049 309 D CA -1.658 52.366 54.000 0.041 0.000 0.929 309 D CB 0.426 41.268 40.800 0.071 0.000 1.176 309 D HN -0.552 7.665 8.370 0.047 0.181 0.437 310 P HA -0.056 4.370 4.420 0.010 0.000 0.265 310 P C -1.594 175.721 177.300 0.026 0.000 1.193 310 P CA 0.051 63.161 63.100 0.018 0.000 0.765 310 P CB 0.581 32.289 31.700 0.014 0.000 0.823 311 K N 1.251 121.663 120.400 0.021 0.000 2.276 311 K HA -0.045 4.301 4.320 0.043 0.000 0.283 311 K C -0.151 176.460 176.600 0.018 0.000 1.044 311 K CA -0.363 55.941 56.287 0.028 0.000 0.944 311 K CB 0.972 33.486 32.500 0.023 0.000 1.012 311 K HN -0.064 8.193 8.250 0.013 0.000 0.472 312 L N 3.246 124.479 121.223 0.016 0.000 2.333 312 L HA 0.365 4.705 4.340 -0.000 0.000 0.269 312 L C -0.948 175.915 176.870 -0.012 0.000 1.010 312 L CA -1.585 53.255 54.840 -0.000 0.000 0.818 312 L CB 3.553 45.609 42.059 -0.005 0.000 1.306 312 L HN 0.118 8.363 8.230 0.025 0.000 0.430 313 K N 0.583 120.971 120.400 -0.020 0.000 2.201 313 K HA 0.266 4.715 4.320 -0.026 -0.145 0.278 313 K C 0.593 177.153 176.600 -0.067 0.000 1.027 313 K CA -0.655 55.613 56.287 -0.032 0.000 0.909 313 K CB 0.849 33.337 32.500 -0.020 0.000 1.062 313 K HN 0.450 8.690 8.250 -0.017 0.000 0.465 314 M N 6.946 126.480 119.600 -0.110 0.000 2.108 314 M HA -0.401 3.944 4.480 -0.225 0.000 0.261 314 M C 1.345 177.555 176.300 -0.151 0.000 1.066 314 M CA 3.874 59.047 55.300 -0.213 0.000 1.107 314 M CB 0.210 32.576 32.600 -0.391 0.000 1.356 314 M HN 0.183 8.418 8.290 -0.092 0.000 0.406 315 M N -2.702 116.845 119.600 -0.088 0.000 2.117 315 M HA -0.365 4.091 4.480 -0.041 0.000 0.262 315 M C 2.293 178.571 176.300 -0.036 0.000 1.065 315 M CA 2.902 58.175 55.300 -0.045 0.000 1.114 315 M CB -1.577 31.013 32.600 -0.016 0.000 1.361 315 M HN 0.116 8.362 8.290 -0.073 0.000 0.408 316 D N -0.171 120.208 120.400 -0.035 0.000 2.117 316 D HA -0.260 4.370 4.640 -0.016 0.000 0.197 316 D C 2.795 179.078 176.300 -0.028 0.000 0.987 316 D CA 3.335 57.321 54.000 -0.024 0.000 0.829 316 D CB -0.742 40.046 40.800 -0.020 0.000 0.961 316 D HN -0.221 8.035 8.370 -0.039 0.091 0.460 317 L N -1.565 119.632 121.223 -0.043 0.000 2.056 317 L HA -0.331 3.993 4.340 -0.026 0.000 0.207 317 L C 1.962 178.812 176.870 -0.034 0.000 1.078 317 L CA 3.029 57.845 54.840 -0.040 0.000 0.749 317 L CB 0.060 42.084 42.059 -0.058 0.000 0.901 317 L HN -0.494 7.702 8.230 -0.057 0.000 0.433 318 I N -3.741 116.801 120.570 -0.046 0.000 2.761 318 I HA -0.389 3.772 4.170 -0.016 0.000 0.261 318 I C 1.940 178.052 176.117 -0.009 0.000 1.198 318 I CA 3.215 64.500 61.300 -0.025 0.000 1.482 318 I CB 0.074 38.058 38.000 -0.027 0.000 1.100 318 I HN -0.091 8.079 8.210 -0.067 0.000 0.445 319 S N 1.649 117.342 115.700 -0.012 0.000 2.406 319 S HA -0.244 4.358 4.470 0.001 -0.131 0.228 319 S C 1.245 175.844 174.600 -0.002 0.000 1.020 319 S CA 3.488 61.686 58.200 -0.004 0.000 0.965 319 S CB -0.035 63.162 63.200 -0.005 0.000 0.798 319 S HN 0.348 8.419 8.310 -0.020 0.228 0.488 320 K N -1.773 118.625 120.400 -0.004 0.000 2.487 320 K HA -0.093 4.227 4.320 -0.000 0.000 0.192 320 K C 0.423 177.024 176.600 0.002 0.000 1.027 320 K CA 1.598 57.884 56.287 -0.001 0.000 1.054 320 K CB 0.089 32.587 32.500 -0.003 0.000 0.824 320 K HN -0.621 7.608 8.250 -0.009 0.016 0.510 321 I N -1.734 118.838 120.570 0.003 0.000 3.345 321 I HA -0.021 4.155 4.170 0.010 0.000 0.258 321 I C -0.054 176.069 176.117 0.010 0.000 1.134 321 I CA 0.960 62.265 61.300 0.009 0.000 1.457 321 I CB 2.000 40.007 38.000 0.012 0.000 1.425 321 I HN -0.716 7.289 8.210 0.000 0.206 0.461 322 D N 0.457 120.863 120.400 0.010 0.000 2.494 322 D HA 0.116 4.764 4.640 0.013 0.000 0.217 322 D C -0.860 175.445 176.300 0.009 0.000 1.153 322 D CA -0.619 53.388 54.000 0.012 0.000 0.954 322 D CB -0.795 40.015 40.800 0.017 0.000 1.034 322 D HN 0.110 8.371 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 0.006 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 0.007 0.000 1.064 323 K HN 0.000 8.255 8.250 0.008 0.000 0.543