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 2kqz_1_A DATA FIRST_RESID 253 DATA SEQUENCE STAASPTQPI QLSDLQSILA TMNVPAGPAG GQQVDLASVL TPEIMAPILA DATA SEQUENCE NADVQERLLP YLPSGESLPQ TADEIQNTLT SPQFQQALGM FSAALASGQL DATA SEQUENCE GPLMCQFGLP AEAVEAANKG DVEAFAKAMQ NNAKPEQKEG DTKDKKDEEE DATA SEQUENCE DMSLD 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 253 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 253 S C 0.000 174.599 174.600 -0.001 0.000 1.055 253 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 253 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 254 T N -1.442 113.111 114.554 -0.001 0.000 3.560 254 T HA 0.147 4.496 4.350 -0.001 0.000 0.217 254 T C 0.021 174.720 174.700 -0.001 0.000 0.934 254 T CA 0.521 62.620 62.100 -0.001 0.000 1.074 254 T CB 0.919 69.786 68.868 -0.001 0.000 1.156 254 T HN -0.188 8.052 8.240 -0.001 0.000 0.342 255 A N 0.593 123.413 122.820 -0.001 0.000 2.025 255 A HA 0.115 4.435 4.320 -0.001 0.000 0.162 255 A C -1.244 176.340 177.584 -0.001 0.000 1.995 255 A CA 0.545 52.581 52.037 -0.001 0.000 1.547 255 A CB 0.888 19.887 19.000 -0.001 0.000 1.629 255 A HN 0.046 8.195 8.150 -0.001 0.000 0.309 256 A N -1.478 121.341 122.820 -0.001 0.000 1.472 256 A HA 0.140 4.459 4.320 -0.001 0.000 0.214 256 A C -0.421 177.162 177.584 -0.001 0.000 1.836 256 A CA 0.988 53.024 52.037 -0.001 0.000 1.436 256 A CB 1.164 20.163 19.000 -0.002 0.000 1.362 256 A HN 0.027 8.176 8.150 -0.001 0.000 0.359 257 S N -2.024 113.675 115.700 -0.002 0.000 2.618 257 S HA 0.515 4.984 4.470 -0.002 0.000 0.277 257 S C -1.779 172.820 174.600 -0.002 0.000 1.138 257 S CA -2.636 55.563 58.200 -0.002 0.000 0.844 257 S CB 1.423 64.622 63.200 -0.002 0.000 1.127 257 S HN -0.255 8.054 8.310 -0.002 0.000 0.474 258 P HA 0.129 4.548 4.420 -0.002 0.000 0.212 258 P C 0.055 177.354 177.300 -0.002 0.000 1.179 258 P CA 0.821 63.920 63.100 -0.002 0.000 0.898 258 P CB 0.478 32.177 31.700 -0.002 0.000 0.775 259 T N -2.636 111.917 114.554 -0.002 0.000 3.548 259 T HA 0.151 4.500 4.350 -0.002 0.000 0.329 259 T C -1.533 173.165 174.700 -0.002 0.000 0.960 259 T CA 0.021 62.120 62.100 -0.002 0.000 1.041 259 T CB 0.101 68.968 68.868 -0.002 0.000 1.065 259 T HN -0.490 7.749 8.240 -0.002 0.000 0.459 260 Q N 6.493 126.292 119.800 -0.002 0.000 2.257 260 Q HA 0.393 4.732 4.340 -0.002 0.000 0.262 260 Q C -2.113 173.885 176.000 -0.003 0.000 0.997 260 Q CA -2.829 52.972 55.803 -0.003 0.000 0.873 260 Q CB 1.200 29.936 28.738 -0.003 0.000 1.312 260 Q HN 0.097 8.365 8.270 -0.002 0.000 0.450 261 P HA 0.085 4.503 4.420 -0.003 0.000 0.271 261 P C -0.948 176.350 177.300 -0.004 0.000 1.216 261 P CA -0.088 63.010 63.100 -0.003 0.000 0.771 261 P CB 0.514 32.212 31.700 -0.003 0.000 0.864 262 I N -0.207 120.361 120.570 -0.004 0.000 3.595 262 I HA 0.264 4.432 4.170 -0.004 0.000 0.289 262 I C -0.004 176.110 176.117 -0.005 0.000 1.145 262 I CA -1.803 59.494 61.300 -0.004 0.000 1.071 262 I CB 3.004 41.001 38.000 -0.004 0.000 1.364 262 I HN -0.444 7.763 8.210 -0.004 0.000 0.486 263 Q N -2.034 117.763 119.800 -0.005 0.000 1.863 263 Q HA -0.495 3.980 4.340 -0.007 -0.139 0.194 263 Q C 2.468 178.464 176.000 -0.007 0.000 2.887 263 Q CA 2.686 58.485 55.803 -0.006 0.000 0.316 263 Q CB -1.831 26.904 28.738 -0.006 0.000 0.508 263 Q HN 0.333 8.600 8.270 -0.005 0.000 0.415 264 L N -0.165 121.054 121.223 -0.006 0.000 2.450 264 L HA -0.235 4.100 4.340 -0.007 0.000 0.225 264 L C 0.951 177.817 176.870 -0.006 0.000 1.145 264 L CA 2.195 57.031 54.840 -0.007 0.000 0.801 264 L CB -0.478 41.577 42.059 -0.006 0.000 0.924 264 L HN 0.164 8.362 8.230 -0.006 0.028 0.447 265 S N -1.420 114.276 115.700 -0.006 0.000 2.470 265 S HA -0.061 4.405 4.470 -0.006 0.000 0.225 265 S C 1.356 175.952 174.600 -0.007 0.000 1.006 265 S CA 2.464 60.660 58.200 -0.006 0.000 0.934 265 S CB 0.124 63.321 63.200 -0.005 0.000 0.778 265 S HN -0.322 7.859 8.310 -0.006 0.126 0.517 266 D N 2.969 123.365 120.400 -0.007 0.000 2.162 266 D HA -0.080 4.555 4.640 -0.008 0.000 0.203 266 D C 1.452 177.747 176.300 -0.009 0.000 0.967 266 D CA 2.960 56.956 54.000 -0.008 0.000 0.840 266 D CB 0.153 40.948 40.800 -0.008 0.000 0.972 266 D HN 0.181 8.380 8.370 -0.007 0.167 0.482 267 L N -3.848 117.369 121.223 -0.010 0.000 2.642 267 L HA -0.222 4.110 4.340 -0.013 0.000 0.236 267 L C 1.140 178.004 176.870 -0.010 0.000 1.169 267 L CA 1.769 56.602 54.840 -0.011 0.000 0.851 267 L CB -1.246 40.806 42.059 -0.011 0.000 0.968 267 L HN -0.759 7.465 8.230 -0.009 0.000 0.453 268 Q N -3.237 116.558 119.800 -0.009 0.000 2.390 268 Q HA 0.040 4.375 4.340 -0.008 0.000 0.216 268 Q C 1.628 177.623 176.000 -0.008 0.000 0.916 268 Q CA 1.765 57.564 55.803 -0.008 0.000 0.911 268 Q CB 1.176 29.910 28.738 -0.007 0.000 1.035 268 Q HN -0.632 7.405 8.270 -0.008 0.228 0.541 269 S N 0.801 116.496 115.700 -0.008 0.000 2.496 269 S HA -0.098 4.368 4.470 -0.007 0.000 0.224 269 S C 1.700 176.295 174.600 -0.009 0.000 0.996 269 S CA 2.814 61.010 58.200 -0.007 0.000 0.927 269 S CB -0.055 63.141 63.200 -0.007 0.000 0.774 269 S HN -0.506 7.707 8.310 -0.008 0.092 0.524 270 I N 0.304 120.868 120.570 -0.010 0.000 2.584 270 I HA -0.252 3.912 4.170 -0.012 0.000 0.255 270 I C 1.156 177.265 176.117 -0.013 0.000 1.145 270 I CA 3.373 64.666 61.300 -0.012 0.000 1.462 270 I CB 0.111 38.103 38.000 -0.014 0.000 1.102 270 I HN -0.253 7.908 8.210 -0.010 0.043 0.433 271 L N -4.038 117.178 121.223 -0.012 0.000 2.270 271 L HA -0.010 4.322 4.340 -0.014 0.000 0.210 271 L C 0.674 177.538 176.870 -0.010 0.000 1.104 271 L CA 1.937 56.770 54.840 -0.012 0.000 0.804 271 L CB -0.943 41.109 42.059 -0.012 0.000 0.937 271 L HN -0.592 7.631 8.230 -0.011 0.000 0.450 272 A N -1.737 121.078 122.820 -0.009 0.000 1.972 272 A HA -0.245 4.071 4.320 -0.007 0.000 0.219 272 A C 1.839 179.419 177.584 -0.007 0.000 1.169 272 A CA 3.029 55.062 52.037 -0.007 0.000 0.635 272 A CB -0.791 18.205 19.000 -0.006 0.000 0.810 272 A HN -0.476 7.641 8.150 -0.009 0.027 0.446 273 T N -1.191 113.358 114.554 -0.008 0.000 2.851 273 T HA -0.201 4.146 4.350 -0.006 0.000 0.262 273 T C 0.896 175.591 174.700 -0.008 0.000 1.043 273 T CA 3.683 65.778 62.100 -0.007 0.000 1.140 273 T CB 0.097 68.960 68.868 -0.008 0.000 0.872 273 T HN -0.511 7.702 8.240 -0.009 0.022 0.446 274 M N 1.451 121.045 119.600 -0.010 0.000 3.568 274 M HA 0.152 4.626 4.480 -0.010 0.000 0.213 274 M C -1.071 175.223 176.300 -0.011 0.000 1.256 274 M CA -0.537 54.755 55.300 -0.012 0.000 1.418 274 M CB -1.873 30.717 32.600 -0.016 0.000 1.102 274 M HN -0.781 7.433 8.290 -0.011 0.070 0.599 275 N N -0.404 118.291 118.700 -0.008 0.000 2.434 275 N HA -0.114 4.622 4.740 -0.008 0.000 0.196 275 N C -0.361 175.146 175.510 -0.006 0.000 1.183 275 N CA -0.029 53.017 53.050 -0.007 0.000 0.849 275 N CB 0.136 38.620 38.487 -0.005 0.000 0.992 275 N HN -0.629 7.678 8.380 -0.007 0.069 0.460 276 V N -1.532 118.378 119.914 -0.007 0.000 5.919 276 V HA -0.274 3.844 4.120 -0.005 0.000 0.195 276 V C -0.901 175.191 176.094 -0.003 0.000 0.690 276 V CA 0.452 62.749 62.300 -0.005 0.000 0.572 276 V CB -1.018 30.801 31.823 -0.006 0.000 0.449 276 V HN -0.132 7.940 8.190 -0.008 0.113 0.430 277 P HA -0.210 4.209 4.420 -0.000 0.000 0.222 277 P C -0.896 176.405 177.300 0.001 0.000 1.142 277 P CA 0.500 63.600 63.100 0.000 0.000 0.788 277 P CB 0.388 32.089 31.700 0.001 0.000 0.767 278 A N -2.096 120.725 122.820 0.002 0.000 2.459 278 A HA -0.174 4.148 4.320 0.003 0.000 0.685 278 A C -0.784 176.803 177.584 0.005 0.000 0.157 278 A CA 0.251 52.290 52.037 0.003 0.000 0.058 278 A CB -0.162 18.839 19.000 0.002 0.000 3.969 278 A HN -0.470 7.599 8.150 0.001 0.081 0.548 279 G N -0.299 108.504 108.800 0.006 0.000 2.682 279 G HA2 0.268 4.232 3.960 0.006 0.000 0.303 279 G HA3 0.268 4.233 3.960 0.008 0.000 0.303 279 G C -2.984 171.922 174.900 0.009 0.000 1.341 279 G CA -0.284 44.821 45.100 0.007 0.000 0.784 279 G HN -0.052 8.242 8.290 0.007 0.000 0.497 280 P HA -0.178 4.247 4.420 0.009 0.000 0.231 280 P C -1.074 176.233 177.300 0.012 0.000 1.210 280 P CA 0.342 63.447 63.100 0.010 0.000 1.332 280 P CB -0.638 31.068 31.700 0.010 0.000 1.594 281 A N 2.508 125.335 122.820 0.011 0.000 2.178 281 A HA -0.163 4.165 4.320 0.014 0.000 0.218 281 A C 0.735 178.327 177.584 0.014 0.000 1.157 281 A CA 0.460 52.504 52.037 0.012 0.000 0.689 281 A CB 0.278 19.284 19.000 0.011 0.000 0.787 281 A HN -0.087 8.063 8.150 0.009 0.006 0.465 282 G N -2.029 106.778 108.800 0.012 0.000 2.401 282 G HA2 -0.210 3.757 3.960 0.012 0.000 0.288 282 G HA3 -0.210 3.757 3.960 0.011 0.000 0.288 282 G C -0.449 174.460 174.900 0.015 0.000 0.917 282 G CA 0.867 45.975 45.100 0.013 0.000 1.610 282 G HN -0.200 8.031 8.290 0.011 0.066 0.439 283 G N 3.878 112.688 108.800 0.017 0.000 2.830 283 G HA2 -0.288 3.685 3.960 0.022 0.000 0.298 283 G HA3 -0.288 3.684 3.960 0.020 0.000 0.298 283 G C -1.611 173.304 174.900 0.025 0.000 1.031 283 G CA -0.573 44.539 45.100 0.021 0.000 1.179 283 G HN -0.356 7.944 8.290 0.017 0.000 0.527 284 Q N 1.041 120.858 119.800 0.027 0.000 2.534 284 Q HA 0.006 4.366 4.340 0.033 0.000 0.252 284 Q C 1.105 177.128 176.000 0.038 0.000 0.850 284 Q CA 0.335 56.157 55.803 0.031 0.000 0.974 284 Q CB 0.875 29.628 28.738 0.026 0.000 1.205 284 Q HN -0.003 8.283 8.270 0.027 0.000 0.593 285 Q N -0.789 119.034 119.800 0.038 0.000 2.107 285 Q HA -0.149 4.220 4.340 0.048 0.000 0.195 285 Q C 1.379 177.411 176.000 0.054 0.000 0.964 285 Q CA 2.850 58.680 55.803 0.046 0.000 0.833 285 Q CB -0.092 28.673 28.738 0.045 0.000 0.910 285 Q HN 0.345 8.635 8.270 0.033 0.000 0.465 286 V N -5.622 114.319 119.914 0.046 0.000 3.186 286 V HA -0.273 3.879 4.120 0.054 0.000 0.270 286 V C 0.074 176.192 176.094 0.042 0.000 1.149 286 V CA 1.804 64.130 62.300 0.044 0.000 1.160 286 V CB -1.215 30.627 31.823 0.032 0.000 0.758 286 V HN -0.043 8.170 8.190 0.039 0.000 0.516 287 D N -0.396 120.030 120.400 0.043 0.000 2.107 287 D HA -0.075 4.585 4.640 0.034 0.000 0.204 287 D C 1.751 178.081 176.300 0.051 0.000 0.978 287 D CA 2.444 56.469 54.000 0.041 0.000 0.852 287 D CB 0.377 41.202 40.800 0.041 0.000 1.008 287 D HN -0.166 8.138 8.370 0.043 0.092 0.458 288 L N -0.592 120.669 121.223 0.062 0.000 2.141 288 L HA -0.345 4.043 4.340 0.079 0.000 0.209 288 L C 2.251 179.161 176.870 0.068 0.000 1.094 288 L CA 2.710 57.594 54.840 0.073 0.000 0.763 288 L CB -0.411 41.699 42.059 0.086 0.000 0.908 288 L HN -0.728 7.539 8.230 0.061 0.000 0.437 289 A N -3.173 119.697 122.820 0.083 0.000 2.070 289 A HA -0.323 4.115 4.320 0.196 0.000 0.220 289 A C 0.945 178.587 177.584 0.097 0.000 1.159 289 A CA 2.904 55.024 52.037 0.138 0.000 0.656 289 A CB -0.832 18.261 19.000 0.155 0.000 0.800 289 A HN 0.319 8.499 8.150 0.075 0.015 0.453 290 S N -2.945 112.789 115.700 0.056 0.000 2.470 290 S HA -0.035 4.446 4.470 0.019 0.000 0.222 290 S C 2.086 176.697 174.600 0.019 0.000 1.024 290 S CA 2.520 60.737 58.200 0.028 0.000 0.931 290 S CB 0.118 63.330 63.200 0.020 0.000 0.791 290 S HN -0.621 7.556 8.310 0.056 0.167 0.513 291 V N 2.380 122.311 119.914 0.028 0.000 2.788 291 V HA -0.247 3.872 4.120 -0.001 0.000 0.251 291 V C -0.268 175.829 176.094 0.005 0.000 1.068 291 V CA 2.228 64.536 62.300 0.013 0.000 1.090 291 V CB 0.628 32.468 31.823 0.029 0.000 0.710 291 V HN -0.563 7.535 8.190 0.041 0.116 0.467 292 L N -2.270 118.966 121.223 0.022 0.000 2.892 292 L HA 0.324 4.655 4.340 -0.015 0.000 0.251 292 L C -0.653 176.255 176.870 0.063 0.000 1.339 292 L CA -1.780 53.063 54.840 0.005 0.000 0.900 292 L CB -1.145 40.878 42.059 -0.061 0.000 1.246 292 L HN -0.284 7.971 8.230 0.041 0.000 0.524 293 T N -1.135 113.439 114.554 0.034 0.000 2.898 293 T HA -0.036 4.469 4.350 0.009 -0.150 0.331 293 T C 0.120 174.824 174.700 0.007 0.000 1.085 293 T CA -0.829 61.273 62.100 0.003 0.000 1.129 293 T CB -0.311 68.529 68.868 -0.047 0.000 1.054 293 T HN -0.533 7.712 8.240 0.008 0.000 0.540 294 P HA -0.315 4.145 4.420 0.066 0.000 0.216 294 P C 0.560 177.823 177.300 -0.063 0.000 1.154 294 P CA 2.675 65.632 63.100 -0.238 0.000 0.865 294 P CB 0.001 31.304 31.700 -0.662 0.000 0.789 295 E N -5.342 114.804 120.200 -0.091 0.000 2.209 295 E HA -0.206 4.113 4.350 -0.052 0.000 0.196 295 E C 1.695 178.274 176.600 -0.036 0.000 0.993 295 E CA 2.138 58.505 56.400 -0.056 0.000 0.819 295 E CB -0.852 28.813 29.700 -0.059 0.000 0.745 295 E HN 0.446 8.720 8.360 -0.127 0.009 0.477 296 I N -2.381 118.172 120.570 -0.029 0.000 2.585 296 I HA -0.130 4.015 4.170 -0.041 0.000 0.254 296 I C 0.958 177.045 176.117 -0.051 0.000 1.129 296 I CA 2.215 63.494 61.300 -0.036 0.000 1.455 296 I CB 0.899 38.878 38.000 -0.035 0.000 1.111 296 I HN -0.040 7.980 8.210 -0.025 0.175 0.433 297 M N -2.630 116.959 119.600 -0.018 0.000 2.549 297 M HA 0.195 4.593 4.480 -0.137 0.000 0.273 297 M C 0.625 176.925 176.300 -0.001 0.000 1.213 297 M CA -1.113 54.153 55.300 -0.057 0.000 0.976 297 M CB -0.977 31.571 32.600 -0.087 0.000 1.457 297 M HN -0.405 7.818 8.290 0.037 0.089 0.485 298 A N 3.146 125.969 122.820 0.005 0.000 1.841 298 A HA -0.173 4.184 4.320 0.062 0.000 0.216 298 A C -0.899 176.686 177.584 0.002 0.000 1.199 298 A CA 4.645 56.693 52.037 0.020 0.000 0.621 298 A CB -2.867 16.133 19.000 0.001 0.000 0.835 298 A HN -0.130 7.929 8.150 -0.013 0.083 0.445 299 P HA -0.211 4.231 4.420 0.037 0.000 0.218 299 P C 1.061 178.330 177.300 -0.053 0.000 1.149 299 P CA 2.328 65.422 63.100 -0.009 0.000 0.817 299 P CB -0.606 31.091 31.700 -0.005 0.000 0.785 300 I N -2.554 117.893 120.570 -0.204 0.000 2.091 300 I HA -0.387 3.459 4.170 -0.539 0.000 0.239 300 I C 2.456 178.556 176.117 -0.028 0.000 1.061 300 I CA 3.475 64.618 61.300 -0.262 0.000 1.317 300 I CB -0.648 37.200 38.000 -0.253 0.000 1.031 300 I HN -0.384 7.686 8.210 -0.202 0.019 0.401 301 L N -4.931 116.286 121.223 -0.010 0.000 2.551 301 L HA -0.182 4.174 4.340 0.026 0.000 0.228 301 L C 0.225 177.122 176.870 0.044 0.000 1.153 301 L CA 1.077 55.931 54.840 0.023 0.000 0.851 301 L CB -0.591 41.483 42.059 0.024 0.000 0.959 301 L HN -0.472 7.742 8.230 -0.027 0.000 0.451 302 A N -5.422 117.430 122.820 0.053 0.000 2.208 302 A HA -0.033 4.480 4.320 0.052 -0.161 0.209 302 A C -0.441 177.195 177.584 0.087 0.000 1.161 302 A CA -0.269 51.806 52.037 0.063 0.000 0.782 302 A CB 0.588 19.624 19.000 0.060 0.000 0.816 302 A HN -0.889 7.146 8.150 0.038 0.138 0.477 303 N N -0.417 118.359 118.700 0.126 0.000 2.411 303 N HA -0.109 4.714 4.740 0.137 0.000 0.259 303 N C 0.271 175.831 175.510 0.084 0.000 1.103 303 N CA -0.183 52.959 53.050 0.154 0.000 0.954 303 N CB 1.270 39.943 38.487 0.310 0.000 1.085 303 N HN -0.637 7.634 8.380 0.122 0.182 0.485 304 A N 7.446 130.298 122.820 0.053 0.000 1.958 304 A HA -0.327 4.168 4.320 0.019 -0.163 0.221 304 A C 1.516 179.105 177.584 0.010 0.000 1.178 304 A CA 3.222 55.273 52.037 0.023 0.000 0.642 304 A CB -0.253 18.755 19.000 0.014 0.000 0.816 304 A HN 0.767 8.950 8.150 0.055 0.000 0.453 305 D N -1.781 118.629 120.400 0.017 0.000 2.117 305 D HA -0.262 4.366 4.640 -0.020 0.000 0.197 305 D C 2.232 178.523 176.300 -0.015 0.000 0.987 305 D CA 3.710 57.708 54.000 -0.003 0.000 0.829 305 D CB -0.331 40.469 40.800 0.000 0.000 0.961 305 D HN -0.226 8.148 8.370 0.031 0.014 0.460 306 V N -0.020 119.912 119.914 0.030 0.000 2.453 306 V HA -0.595 3.508 4.120 -0.029 0.000 0.247 306 V C 1.619 177.682 176.094 -0.053 0.000 1.048 306 V CA 4.034 66.338 62.300 0.008 0.000 1.049 306 V CB 0.001 31.880 31.823 0.094 0.000 0.672 306 V HN -0.413 7.731 8.190 0.077 0.092 0.457 307 Q N -0.485 119.301 119.800 -0.025 0.000 2.123 307 Q HA -0.314 3.999 4.340 -0.045 0.000 0.199 307 Q C 2.740 178.698 176.000 -0.070 0.000 0.966 307 Q CA 3.553 59.333 55.803 -0.039 0.000 0.845 307 Q CB -0.203 28.531 28.738 -0.007 0.000 0.907 307 Q HN 0.470 8.561 8.270 0.007 0.183 0.439 308 E N -1.033 119.127 120.200 -0.067 0.000 2.204 308 E HA -0.210 4.108 4.350 -0.053 0.000 0.194 308 E C 1.818 178.335 176.600 -0.138 0.000 0.989 308 E CA 2.415 58.771 56.400 -0.073 0.000 0.824 308 E CB -0.385 29.286 29.700 -0.049 0.000 0.756 308 E HN 0.265 8.486 8.360 -0.048 0.110 0.477 309 R N -3.001 117.358 120.500 -0.235 0.000 2.156 309 R HA -0.051 4.056 4.340 -0.389 0.000 0.207 309 R C 2.180 177.973 176.300 -0.845 0.000 1.040 309 R CA 1.901 57.703 56.100 -0.497 0.000 1.013 309 R CB 0.706 30.709 30.300 -0.495 0.000 0.931 309 R HN -0.644 7.379 8.270 -0.191 0.132 0.465 310 L N 0.136 121.070 121.223 -0.482 0.000 2.131 310 L HA -0.213 3.861 4.340 -0.443 0.000 0.206 310 L C 1.503 178.303 176.870 -0.116 0.000 1.087 310 L CA 2.456 57.107 54.840 -0.316 0.000 0.767 310 L CB -0.291 41.682 42.059 -0.142 0.000 0.917 310 L HN -0.036 7.928 8.230 -0.314 0.078 0.441 311 L N -1.464 119.704 121.223 -0.092 0.000 1.970 311 L HA -0.278 4.061 4.340 -0.001 0.000 0.212 311 L C 0.492 177.380 176.870 0.030 0.000 1.071 311 L CA 5.853 60.681 54.840 -0.019 0.000 0.751 311 L CB -3.040 39.008 42.059 -0.020 0.000 0.889 311 L HN 0.358 8.401 8.230 -0.123 0.113 0.432 312 P HA -0.206 4.264 4.420 0.084 0.000 0.220 312 P C 0.189 177.640 177.300 0.252 0.000 1.148 312 P CA 1.922 65.096 63.100 0.123 0.000 0.803 312 P CB -0.479 31.298 31.700 0.127 0.000 0.782 313 Y N -4.445 115.847 120.300 -0.015 0.000 2.403 313 Y HA -0.237 4.300 4.550 -0.021 0.000 0.291 313 Y C 0.656 176.547 175.900 -0.015 0.000 1.143 313 Y CA 0.476 58.565 58.100 -0.019 0.000 1.257 313 Y CB -0.605 37.839 38.460 -0.026 0.000 0.984 313 Y HN -0.854 7.454 8.280 0.252 0.124 0.550 314 L N -1.207 120.110 121.223 0.155 0.000 2.483 314 L HA -0.098 4.287 4.340 0.075 0.000 0.275 314 L C -0.674 176.228 176.870 0.054 0.000 1.220 314 L CA -0.976 53.912 54.840 0.081 0.000 0.833 314 L CB -0.133 41.959 42.059 0.056 0.000 1.102 314 L HN -0.678 7.477 8.230 0.152 0.166 0.490 315 P HA 0.038 4.466 4.420 0.013 0.000 0.259 315 P C -1.035 176.277 177.300 0.019 0.000 1.307 315 P CA -0.131 62.981 63.100 0.019 0.000 0.768 315 P CB -0.253 31.455 31.700 0.014 0.000 1.199 316 S N -3.261 112.454 115.700 0.026 0.000 3.131 316 S HA -0.253 4.232 4.470 0.026 0.000 0.767 316 S C -0.015 174.596 174.600 0.019 0.000 0.744 316 S CA 1.048 59.261 58.200 0.022 0.000 1.466 316 S CB -0.720 62.490 63.200 0.017 0.000 1.035 316 S HN -0.321 7.846 8.310 0.035 0.164 0.730 317 G N 2.889 111.701 108.800 0.019 0.000 3.288 317 G HA2 -0.346 3.623 3.960 0.015 0.000 0.195 317 G HA3 -0.346 3.624 3.960 0.016 0.000 0.195 317 G C -0.824 174.087 174.900 0.019 0.000 1.093 317 G CA 0.126 45.236 45.100 0.017 0.000 0.852 317 G HN 0.321 8.624 8.290 0.021 0.000 0.453 318 E N 0.640 120.854 120.200 0.022 0.000 2.602 318 E HA 0.149 4.513 4.350 0.023 0.000 0.255 318 E C -1.541 175.073 176.600 0.023 0.000 1.268 318 E CA -0.534 55.880 56.400 0.024 0.000 1.007 318 E CB 1.583 31.300 29.700 0.027 0.000 1.208 318 E HN -0.153 8.221 8.360 0.024 0.000 0.584 319 S N -1.175 114.539 115.700 0.024 0.000 2.661 319 S HA 0.326 4.807 4.470 0.018 0.000 0.268 319 S C -2.014 172.600 174.600 0.023 0.000 1.162 319 S CA -0.491 57.721 58.200 0.021 0.000 0.817 319 S CB 2.224 65.435 63.200 0.018 0.000 1.141 319 S HN -0.038 8.287 8.310 0.026 0.000 0.477 320 L N 1.158 122.393 121.223 0.020 0.000 2.431 320 L HA 0.441 4.802 4.340 0.035 0.000 0.266 320 L C -1.929 174.956 176.870 0.024 0.000 0.978 320 L CA -2.132 52.724 54.840 0.026 0.000 0.822 320 L CB 2.717 44.787 42.059 0.019 0.000 1.310 320 L HN 0.195 8.434 8.230 0.015 0.000 0.409 321 P HA -0.097 4.336 4.420 0.022 0.000 0.271 321 P C -0.768 176.546 177.300 0.023 0.000 1.382 321 P CA 0.142 63.257 63.100 0.026 0.000 0.790 321 P CB 0.668 32.386 31.700 0.030 0.000 1.380 322 Q N -5.634 114.181 119.800 0.025 0.000 2.170 322 Q HA 0.230 4.757 4.340 0.023 -0.173 0.165 322 Q C -0.700 175.318 176.000 0.030 0.000 0.599 322 Q CA 0.577 56.394 55.803 0.024 0.000 0.844 322 Q CB 2.417 31.166 28.738 0.020 0.000 1.139 322 Q HN 0.413 8.698 8.270 0.025 0.000 0.388 323 T N -3.446 111.125 114.554 0.027 0.000 2.754 323 T HA -0.027 4.344 4.350 0.035 0.000 0.286 323 T C 1.071 175.790 174.700 0.032 0.000 0.997 323 T CA -1.288 60.830 62.100 0.030 0.000 0.982 323 T CB 1.449 70.331 68.868 0.024 0.000 1.027 323 T HN -0.367 7.887 8.240 0.024 0.000 0.529 324 A N 0.198 123.037 122.820 0.032 0.000 1.930 324 A HA -0.195 4.146 4.320 0.035 0.000 0.215 324 A C 1.306 178.902 177.584 0.020 0.000 1.176 324 A CA 2.491 54.545 52.037 0.029 0.000 0.632 324 A CB -0.625 18.392 19.000 0.028 0.000 0.819 324 A HN 0.491 8.661 8.150 0.033 0.000 0.445 325 D N -1.604 118.805 120.400 0.016 0.000 2.158 325 D HA -0.321 4.322 4.640 0.005 0.000 0.197 325 D C 2.559 178.864 176.300 0.008 0.000 0.995 325 D CA 3.312 57.318 54.000 0.009 0.000 0.846 325 D CB -0.672 40.133 40.800 0.009 0.000 0.941 325 D HN 0.356 8.737 8.370 0.019 0.000 0.456 326 E N -1.103 119.106 120.200 0.014 0.000 2.076 326 E HA -0.210 4.146 4.350 0.010 0.000 0.190 326 E C 2.623 179.234 176.600 0.018 0.000 0.979 326 E CA 2.095 58.504 56.400 0.015 0.000 0.807 326 E CB 0.189 29.900 29.700 0.018 0.000 0.761 326 E HN -0.886 7.471 8.360 0.017 0.013 0.454 327 I N 0.042 120.629 120.570 0.028 0.000 2.315 327 I HA -0.407 3.796 4.170 0.056 0.000 0.251 327 I C 2.136 178.264 176.117 0.018 0.000 1.125 327 I CA 3.632 64.958 61.300 0.044 0.000 1.392 327 I CB -0.090 37.948 38.000 0.064 0.000 1.065 327 I HN -0.660 7.498 8.210 0.029 0.069 0.424 328 Q N -2.430 117.369 119.800 -0.002 0.000 2.354 328 Q HA -0.070 4.236 4.340 -0.056 0.000 0.203 328 Q C -0.196 175.787 176.000 -0.028 0.000 0.933 328 Q CA 1.969 57.754 55.803 -0.030 0.000 0.901 328 Q CB 1.195 29.915 28.738 -0.030 0.000 1.007 328 Q HN -0.471 7.783 8.270 0.005 0.019 0.495 329 N N -3.632 115.060 118.700 -0.012 0.000 2.338 329 N HA 0.186 4.916 4.740 -0.017 0.000 0.251 329 N C -1.096 174.411 175.510 -0.003 0.000 1.199 329 N CA 0.262 53.305 53.050 -0.011 0.000 0.879 329 N CB 0.552 39.035 38.487 -0.007 0.000 1.159 329 N HN -0.790 7.421 8.380 -0.004 0.166 0.514 330 T N -0.832 113.722 114.554 0.000 0.000 3.482 330 T HA 0.046 4.400 4.350 0.006 0.000 0.195 330 T C -0.318 174.390 174.700 0.013 0.000 0.940 330 T CA 0.301 62.406 62.100 0.009 0.000 1.044 330 T CB 0.930 69.809 68.868 0.018 0.000 1.209 330 T HN -0.673 7.498 8.240 -0.003 0.067 0.318 331 L N 2.171 123.411 121.223 0.027 0.000 2.573 331 L HA -0.224 4.144 4.340 0.048 0.000 0.290 331 L C 0.129 177.008 176.870 0.015 0.000 1.247 331 L CA 0.568 55.434 54.840 0.043 0.000 0.876 331 L CB 0.061 42.176 42.059 0.094 0.000 1.123 331 L HN 0.073 8.323 8.230 0.034 0.000 0.505 332 T N 0.230 114.798 114.554 0.023 0.000 3.042 332 T HA 0.175 4.515 4.350 -0.017 0.000 0.245 332 T C -0.084 174.618 174.700 0.003 0.000 1.029 332 T CA 1.221 63.323 62.100 0.002 0.000 1.120 332 T CB 0.768 69.641 68.868 0.009 0.000 0.917 332 T HN 0.102 8.367 8.240 0.041 0.000 0.467 333 S N -2.296 113.435 115.700 0.052 0.000 1.660 333 S HA 0.105 4.643 4.470 0.113 0.000 0.105 333 S C -2.124 172.553 174.600 0.129 0.000 0.494 333 S CA 2.364 60.617 58.200 0.088 0.000 1.581 333 S CB -1.903 61.320 63.200 0.040 0.000 0.827 333 S HN -0.468 7.883 8.310 0.069 0.000 0.258 334 P HA -0.218 4.241 4.420 0.065 0.000 0.214 334 P C 1.034 178.383 177.300 0.082 0.000 1.163 334 P CA 2.863 66.006 63.100 0.072 0.000 0.889 334 P CB -0.256 31.474 31.700 0.050 0.000 0.790 335 Q N -2.738 117.116 119.800 0.091 0.000 2.123 335 Q HA -0.105 4.436 4.340 0.051 -0.170 0.199 335 Q C 2.882 178.933 176.000 0.086 0.000 0.966 335 Q CA 3.178 59.027 55.803 0.077 0.000 0.845 335 Q CB -0.546 28.235 28.738 0.072 0.000 0.907 335 Q HN 0.430 8.754 8.270 0.091 0.000 0.439 336 F N 1.235 121.190 119.950 0.008 0.000 2.102 336 F HA -0.383 4.145 4.527 0.002 0.000 0.298 336 F C 1.428 177.233 175.800 0.008 0.000 1.105 336 F CA 3.400 61.401 58.000 0.002 0.000 1.239 336 F CB 0.015 39.010 39.000 -0.009 0.000 0.991 336 F HN -0.274 8.189 8.300 0.272 0.000 0.474 337 Q N -3.221 116.701 119.800 0.205 0.000 2.096 337 Q HA -0.486 3.946 4.340 0.153 0.000 0.204 337 Q C 2.857 178.856 176.000 -0.001 0.000 0.982 337 Q CA 3.514 59.384 55.803 0.112 0.000 0.850 337 Q CB -0.610 28.197 28.738 0.115 0.000 0.901 337 Q HN 0.586 8.898 8.270 0.264 0.116 0.422 338 Q N -1.483 118.319 119.800 0.003 0.000 2.119 338 Q HA -0.259 4.085 4.340 0.008 0.000 0.201 338 Q C 2.418 178.393 176.000 -0.041 0.000 0.972 338 Q CA 2.494 58.294 55.803 -0.004 0.000 0.847 338 Q CB -0.477 28.271 28.738 0.017 0.000 0.903 338 Q HN -0.585 7.704 8.270 0.034 0.002 0.433 339 A N 1.367 124.115 122.820 -0.121 0.000 1.940 339 A HA -0.267 4.007 4.320 -0.076 0.000 0.219 339 A C 2.391 179.862 177.584 -0.188 0.000 1.176 339 A CA 3.171 55.099 52.037 -0.181 0.000 0.631 339 A CB -0.964 17.831 19.000 -0.342 0.000 0.814 339 A HN 0.670 8.530 8.150 -0.118 0.218 0.446 340 L N -2.114 118.935 121.223 -0.290 0.000 2.046 340 L HA -0.236 3.969 4.340 -0.225 0.000 0.208 340 L C 2.423 179.307 176.870 0.024 0.000 1.077 340 L CA 2.507 57.240 54.840 -0.178 0.000 0.747 340 L CB -1.068 40.892 42.059 -0.164 0.000 0.896 340 L HN 0.286 8.195 8.230 -0.348 0.112 0.432 341 G N -2.067 106.741 108.800 0.012 0.000 2.402 341 G HA2 -0.334 3.656 3.960 0.049 0.000 0.216 341 G HA3 -0.334 3.643 3.960 0.028 0.000 0.216 341 G C 1.532 176.474 174.900 0.070 0.000 1.162 341 G CA 1.820 46.946 45.100 0.042 0.000 0.777 341 G HN -0.592 7.589 8.290 -0.024 0.094 0.539 342 M N 1.800 121.456 119.600 0.092 0.000 2.229 342 M HA -0.317 4.290 4.480 0.212 0.000 0.264 342 M C 1.376 177.788 176.300 0.187 0.000 1.063 342 M CA 3.723 59.138 55.300 0.191 0.000 1.114 342 M CB -0.045 32.671 32.600 0.194 0.000 1.387 342 M HN 0.338 8.482 8.290 0.056 0.179 0.420 343 F N 1.516 121.448 119.950 -0.031 0.000 2.171 343 F HA -0.439 4.042 4.527 -0.077 0.000 0.300 343 F C 1.022 176.780 175.800 -0.070 0.000 1.090 343 F CA 3.872 61.825 58.000 -0.079 0.000 1.293 343 F CB -0.021 38.891 39.000 -0.145 0.000 1.013 343 F HN 0.563 8.770 8.300 0.199 0.212 0.486 344 S N 0.108 115.822 115.700 0.023 0.000 2.402 344 S HA -0.368 3.994 4.470 -0.179 0.000 0.229 344 S C 1.851 176.372 174.600 -0.133 0.000 1.021 344 S CA 4.100 62.254 58.200 -0.077 0.000 0.974 344 S CB -0.542 62.682 63.200 0.040 0.000 0.800 344 S HN -0.365 7.933 8.310 0.164 0.110 0.484 345 A N 1.208 123.995 122.820 -0.054 0.000 1.897 345 A HA -0.137 4.125 4.320 -0.096 0.000 0.215 345 A C 1.702 179.287 177.584 0.002 0.000 1.181 345 A CA 2.800 54.803 52.037 -0.057 0.000 0.620 345 A CB -0.901 18.030 19.000 -0.115 0.000 0.821 345 A HN -0.544 7.476 8.150 0.009 0.135 0.443 346 A N -1.326 121.556 122.820 0.103 0.000 1.929 346 A HA -0.192 4.252 4.320 0.206 0.000 0.216 346 A C 1.476 178.926 177.584 -0.222 0.000 1.176 346 A CA 2.527 54.584 52.037 0.033 0.000 0.628 346 A CB -0.269 18.666 19.000 -0.109 0.000 0.816 346 A HN -0.029 8.181 8.150 0.100 0.000 0.444 347 L N -1.709 119.227 121.223 -0.478 0.000 2.072 347 L HA -0.232 3.811 4.340 -0.495 0.000 0.205 347 L C 1.397 178.090 176.870 -0.295 0.000 1.079 347 L CA 2.712 57.218 54.840 -0.556 0.000 0.752 347 L CB -0.242 41.219 42.059 -0.997 0.000 0.906 347 L HN -0.013 7.765 8.230 -0.571 0.108 0.436 348 A N -3.259 119.428 122.820 -0.221 0.000 2.016 348 A HA -0.174 4.078 4.320 -0.113 0.000 0.217 348 A C 1.956 179.485 177.584 -0.093 0.000 1.162 348 A CA 2.474 54.435 52.037 -0.127 0.000 0.662 348 A CB -0.644 18.299 19.000 -0.096 0.000 0.812 348 A HN 0.272 8.152 8.150 -0.241 0.125 0.450 349 S N -1.094 114.553 115.700 -0.088 0.000 2.474 349 S HA -0.182 4.255 4.470 -0.056 0.000 0.235 349 S C 0.950 175.522 174.600 -0.047 0.000 0.997 349 S CA 1.128 59.295 58.200 -0.055 0.000 0.949 349 S CB -0.009 63.181 63.200 -0.016 0.000 0.766 349 S HN -0.179 7.848 8.310 -0.103 0.221 0.517 350 G N -0.496 108.264 108.800 -0.067 0.000 2.143 350 G HA2 -0.333 3.589 3.960 -0.063 0.000 0.249 350 G HA3 -0.333 3.604 3.960 -0.038 0.000 0.249 350 G C 0.368 175.243 174.900 -0.042 0.000 0.981 350 G CA 0.736 45.804 45.100 -0.053 0.000 0.665 350 G HN -0.661 7.409 8.290 -0.099 0.160 0.528 351 Q N -1.150 118.623 119.800 -0.044 0.000 2.396 351 Q HA 0.013 4.340 4.340 -0.021 0.000 0.209 351 Q C 0.984 176.956 176.000 -0.047 0.000 0.906 351 Q CA 0.976 56.761 55.803 -0.030 0.000 0.927 351 Q CB 0.496 29.233 28.738 -0.000 0.000 1.069 351 Q HN -0.504 7.686 8.270 -0.054 0.048 0.523 352 L N -1.209 119.962 121.223 -0.085 0.000 2.477 352 L HA 0.004 4.317 4.340 -0.044 0.000 0.220 352 L C 1.229 178.080 176.870 -0.031 0.000 1.106 352 L CA 0.714 55.505 54.840 -0.083 0.000 0.851 352 L CB 0.171 42.102 42.059 -0.214 0.000 0.994 352 L HN -0.481 7.647 8.230 -0.112 0.035 0.462 353 G N 0.387 109.163 108.800 -0.040 0.000 2.599 353 G HA2 -0.409 3.559 3.960 0.014 0.000 0.219 353 G HA3 -0.409 3.548 3.960 -0.005 0.000 0.219 353 G C -1.615 173.300 174.900 0.025 0.000 1.193 353 G CA 3.278 48.378 45.100 0.000 0.000 0.778 353 G HN 0.638 8.858 8.290 -0.062 0.033 0.589 354 P HA -0.266 4.154 4.420 -0.001 0.000 0.216 354 P C 1.442 178.738 177.300 -0.007 0.000 1.157 354 P CA 2.677 65.775 63.100 -0.003 0.000 0.880 354 P CB -0.256 31.434 31.700 -0.016 0.000 0.791 355 L N -3.823 117.405 121.223 0.009 0.000 2.056 355 L HA -0.328 3.932 4.340 -0.133 0.000 0.207 355 L C 2.053 179.005 176.870 0.137 0.000 1.078 355 L CA 2.860 57.702 54.840 0.003 0.000 0.749 355 L CB -0.309 41.813 42.059 0.105 0.000 0.901 355 L HN -0.973 7.182 8.230 0.014 0.083 0.433 356 M N -3.056 116.688 119.600 0.241 0.000 2.337 356 M HA -0.343 4.474 4.480 0.561 0.000 0.261 356 M C 1.525 177.991 176.300 0.276 0.000 1.067 356 M CA 2.342 57.852 55.300 0.351 0.000 1.074 356 M CB -1.018 31.725 32.600 0.239 0.000 1.395 356 M HN 0.665 8.869 8.290 0.156 0.180 0.431 357 C N -3.368 116.011 119.300 0.132 0.000 2.504 357 C HA -0.281 4.244 4.460 0.108 0.000 0.279 357 C C 1.343 176.339 174.990 0.011 0.000 1.358 357 C CA 1.940 61.004 59.018 0.076 0.000 1.747 357 C CB 0.605 28.366 27.740 0.036 0.000 2.037 357 C HN -0.607 7.499 8.230 0.090 0.178 0.503 358 Q N -0.181 119.552 119.800 -0.112 0.000 2.030 358 Q HA -0.347 3.891 4.340 -0.171 0.000 0.204 358 Q C 2.299 178.144 176.000 -0.258 0.000 0.986 358 Q CA 2.648 58.288 55.803 -0.273 0.000 0.843 358 Q CB -0.387 28.038 28.738 -0.522 0.000 0.904 358 Q HN -0.293 7.791 8.270 -0.105 0.123 0.420 359 F N -4.037 115.941 119.950 0.046 0.000 2.333 359 F HA -0.215 4.336 4.527 0.040 0.000 0.300 359 F C 1.039 176.865 175.800 0.044 0.000 1.083 359 F CA 0.934 58.963 58.000 0.048 0.000 1.395 359 F CB -0.032 39.008 39.000 0.067 0.000 1.056 359 F HN -0.629 7.431 8.300 -0.401 0.000 0.529 360 G N -3.224 105.686 108.800 0.182 0.000 2.143 360 G HA2 -0.469 3.617 3.960 0.087 0.000 0.249 360 G HA3 -0.469 3.550 3.960 0.098 0.000 0.249 360 G C -0.451 174.530 174.900 0.134 0.000 0.981 360 G CA 0.006 45.179 45.100 0.121 0.000 0.665 360 G HN -0.649 7.555 8.290 0.159 0.181 0.528 361 L N 0.328 121.667 121.223 0.193 0.000 2.536 361 L HA -0.187 4.223 4.340 0.116 0.000 0.294 361 L C -1.431 175.500 176.870 0.102 0.000 1.257 361 L CA -0.504 54.426 54.840 0.151 0.000 0.850 361 L CB -0.176 42.009 42.059 0.211 0.000 1.105 361 L HN -0.755 7.592 8.230 0.276 0.048 0.517 362 P HA -0.143 4.295 4.420 0.030 0.000 0.265 362 P C 0.333 177.665 177.300 0.052 0.000 1.167 362 P CA 0.414 63.534 63.100 0.033 0.000 0.760 362 P CB 0.375 32.070 31.700 -0.009 0.000 0.783 363 A N 3.915 126.761 122.820 0.043 0.000 2.019 363 A HA -0.379 3.978 4.320 0.063 0.000 0.219 363 A C 2.162 179.777 177.584 0.053 0.000 1.164 363 A CA 2.950 55.016 52.037 0.050 0.000 0.644 363 A CB -0.305 18.717 19.000 0.036 0.000 0.805 363 A HN 0.660 8.829 8.150 0.033 0.000 0.449 364 E N -1.460 118.760 120.200 0.035 0.000 2.152 364 E HA -0.227 4.146 4.350 0.039 0.000 0.192 364 E C 1.954 178.588 176.600 0.058 0.000 0.983 364 E CA 3.075 59.494 56.400 0.032 0.000 0.818 364 E CB -0.905 28.796 29.700 0.001 0.000 0.758 364 E HN 0.605 8.946 8.360 0.022 0.032 0.467 365 A N -0.759 122.095 122.820 0.056 0.000 1.898 365 A HA -0.150 4.248 4.320 0.131 0.000 0.214 365 A C 1.749 179.529 177.584 0.325 0.000 1.183 365 A CA 2.765 54.890 52.037 0.148 0.000 0.622 365 A CB -0.381 18.614 19.000 -0.009 0.000 0.824 365 A HN -0.541 7.504 8.150 0.032 0.125 0.444 366 V N -0.810 119.229 119.914 0.208 0.000 2.427 366 V HA -0.583 3.663 4.120 0.209 0.000 0.248 366 V C 1.592 177.763 176.094 0.129 0.000 1.051 366 V CA 4.718 67.123 62.300 0.176 0.000 1.048 366 V CB -0.048 31.852 31.823 0.129 0.000 0.666 366 V HN 0.111 8.392 8.190 0.151 0.000 0.456 367 E N 0.138 120.402 120.200 0.107 0.000 2.110 367 E HA -0.351 4.037 4.350 0.063 0.000 0.193 367 E C 1.890 178.543 176.600 0.088 0.000 0.988 367 E CA 3.383 59.830 56.400 0.079 0.000 0.804 367 E CB -0.157 29.580 29.700 0.061 0.000 0.745 367 E HN 0.368 8.660 8.360 0.105 0.131 0.458 368 A N -1.513 121.385 122.820 0.131 0.000 1.970 368 A HA -0.097 4.284 4.320 0.101 0.000 0.216 368 A C 1.806 179.467 177.584 0.129 0.000 1.170 368 A CA 2.516 54.640 52.037 0.145 0.000 0.645 368 A CB -0.758 18.371 19.000 0.214 0.000 0.816 368 A HN -0.395 7.751 8.150 0.155 0.096 0.447 369 A N -1.336 121.575 122.820 0.151 0.000 1.929 369 A HA -0.314 3.980 4.320 -0.045 0.000 0.216 369 A C 1.978 179.566 177.584 0.006 0.000 1.176 369 A CA 2.780 54.840 52.037 0.037 0.000 0.628 369 A CB -0.390 18.644 19.000 0.057 0.000 0.816 369 A HN 0.226 8.285 8.150 0.213 0.218 0.444 370 N N -4.162 114.559 118.700 0.036 0.000 2.331 370 N HA -0.207 4.535 4.740 0.004 0.000 0.180 370 N C 1.214 176.731 175.510 0.011 0.000 1.019 370 N CA 2.399 55.460 53.050 0.019 0.000 0.881 370 N CB 0.244 38.748 38.487 0.029 0.000 0.972 370 N HN 0.129 8.442 8.380 0.066 0.107 0.435 371 K N -3.113 117.301 120.400 0.023 0.000 2.379 371 K HA 0.001 4.328 4.320 0.011 0.000 0.194 371 K C 0.508 177.112 176.600 0.007 0.000 1.031 371 K CA -0.089 56.209 56.287 0.018 0.000 1.037 371 K CB 0.852 33.370 32.500 0.030 0.000 0.824 371 K HN -0.586 7.555 8.250 0.040 0.132 0.516 372 G N -0.092 108.707 108.800 -0.002 0.000 2.147 372 G HA2 -0.383 3.684 3.960 -0.059 0.000 0.244 372 G HA3 -0.383 3.559 3.960 -0.030 0.000 0.244 372 G C -0.302 174.598 174.900 0.001 0.000 1.005 372 G CA 0.133 45.218 45.100 -0.025 0.000 0.713 372 G HN -0.110 7.937 8.290 0.004 0.245 0.515 373 D N 1.245 121.668 120.400 0.039 0.000 2.994 373 D HA 0.207 4.875 4.640 0.046 0.000 0.240 373 D C 0.732 177.099 176.300 0.112 0.000 1.195 373 D CA -2.265 51.774 54.000 0.065 0.000 0.957 373 D CB -1.393 39.451 40.800 0.074 0.000 1.105 373 D HN 0.368 8.632 8.370 0.047 0.134 0.477 374 V N 1.955 121.916 119.914 0.078 0.000 2.613 374 V HA -0.534 3.664 4.120 0.130 0.000 0.259 374 V C 1.584 177.800 176.094 0.203 0.000 1.099 374 V CA 3.499 65.872 62.300 0.122 0.000 1.115 374 V CB -0.830 31.024 31.823 0.051 0.000 0.686 374 V HN -0.222 7.902 8.190 0.029 0.084 0.481 375 E N 0.109 120.391 120.200 0.136 0.000 2.076 375 E HA -0.209 4.213 4.350 0.120 0.000 0.190 375 E C 1.731 178.404 176.600 0.121 0.000 0.979 375 E CA 2.951 59.421 56.400 0.116 0.000 0.807 375 E CB -0.152 29.592 29.700 0.073 0.000 0.761 375 E HN -0.423 8.021 8.360 0.102 -0.023 0.454 376 A N -1.105 121.789 122.820 0.123 0.000 2.067 376 A HA -0.141 4.217 4.320 0.063 0.000 0.217 376 A C 2.006 179.662 177.584 0.120 0.000 1.156 376 A CA 2.393 54.488 52.037 0.097 0.000 0.683 376 A CB -0.537 18.513 19.000 0.082 0.000 0.808 376 A HN 0.406 8.988 8.150 0.121 -0.359 0.455 377 F N 0.726 120.707 119.950 0.051 0.000 2.039 377 F HA -0.412 4.152 4.527 0.061 0.000 0.294 377 F C 0.944 176.782 175.800 0.064 0.000 1.130 377 F CA 3.329 61.370 58.000 0.068 0.000 1.189 377 F CB 0.331 39.391 39.000 0.099 0.000 0.983 377 F HN 0.027 8.404 8.300 0.330 0.121 0.471 378 A N -1.754 121.197 122.820 0.217 0.000 1.972 378 A HA -0.419 3.805 4.320 -0.160 0.000 0.219 378 A C 1.438 178.982 177.584 -0.067 0.000 1.169 378 A CA 3.228 55.290 52.037 0.042 0.000 0.635 378 A CB -1.026 18.106 19.000 0.219 0.000 0.810 378 A HN -0.326 8.143 8.150 0.532 0.000 0.446 379 K N -0.966 119.427 120.400 -0.013 0.000 2.097 379 K HA -0.342 3.969 4.320 -0.015 0.000 0.206 379 K C 1.877 178.434 176.600 -0.072 0.000 1.049 379 K CA 3.056 59.329 56.287 -0.024 0.000 0.933 379 K CB -0.181 32.324 32.500 0.007 0.000 0.717 379 K HN -0.440 7.821 8.250 0.048 0.018 0.442 380 A N -1.440 121.306 122.820 -0.123 0.000 1.933 380 A HA -0.240 4.028 4.320 -0.087 0.000 0.218 380 A C 2.484 179.964 177.584 -0.173 0.000 1.175 380 A CA 2.925 54.877 52.037 -0.143 0.000 0.628 380 A CB -0.772 18.122 19.000 -0.178 0.000 0.814 380 A HN -0.281 7.684 8.150 -0.127 0.108 0.444 381 M N -1.663 117.785 119.600 -0.253 0.000 2.200 381 M HA -0.281 4.085 4.480 -0.190 0.000 0.265 381 M C 1.987 178.218 176.300 -0.115 0.000 1.066 381 M CA 2.275 57.449 55.300 -0.209 0.000 1.127 381 M CB -0.078 32.360 32.600 -0.271 0.000 1.379 381 M HN -0.513 7.465 8.290 -0.331 0.114 0.420 382 Q N -1.027 118.719 119.800 -0.090 0.000 2.224 382 Q HA -0.294 4.020 4.340 -0.044 0.000 0.203 382 Q C 1.780 177.754 176.000 -0.043 0.000 0.970 382 Q CA 2.917 58.690 55.803 -0.050 0.000 0.865 382 Q CB -0.132 28.588 28.738 -0.029 0.000 0.922 382 Q HN 0.396 8.413 8.270 -0.104 0.191 0.445 383 N N -2.696 115.974 118.700 -0.051 0.000 2.368 383 N HA 0.019 4.741 4.740 -0.029 0.000 0.176 383 N C 0.619 176.106 175.510 -0.040 0.000 1.021 383 N CA 2.195 55.222 53.050 -0.038 0.000 0.888 383 N CB 0.658 39.124 38.487 -0.035 0.000 0.995 383 N HN -0.223 7.977 8.380 -0.067 0.140 0.437 384 N N -0.844 117.824 118.700 -0.054 0.000 2.236 384 N HA 0.025 4.743 4.740 -0.037 0.000 0.196 384 N C -0.078 175.404 175.510 -0.047 0.000 1.114 384 N CA -0.196 52.824 53.050 -0.049 0.000 0.859 384 N CB 1.052 39.505 38.487 -0.058 0.000 0.982 384 N HN -0.269 7.973 8.380 -0.071 0.095 0.493 385 A N -0.308 122.482 122.820 -0.051 0.000 1.971 385 A HA -0.284 3.978 4.320 -0.051 0.027 0.222 385 A C 0.077 177.641 177.584 -0.033 0.000 1.182 385 A CA 1.879 53.889 52.037 -0.044 0.000 0.649 385 A CB -0.035 18.942 19.000 -0.039 0.000 0.818 385 A HN -0.262 7.631 8.150 -0.054 0.225 0.458 386 K N -1.113 119.270 120.400 -0.028 0.000 2.395 386 K HA -0.012 4.296 4.320 -0.020 0.000 0.283 386 K C -1.339 175.249 176.600 -0.020 0.000 1.068 386 K CA -1.404 54.870 56.287 -0.022 0.000 1.039 386 K CB -0.161 32.329 32.500 -0.018 0.000 0.924 386 K HN -0.229 7.987 8.250 -0.029 0.017 0.468 387 P HA -0.225 4.184 4.420 -0.017 0.000 0.211 387 P C -0.388 176.905 177.300 -0.013 0.000 1.181 387 P CA 1.442 64.533 63.100 -0.016 0.000 0.929 387 P CB 0.340 32.032 31.700 -0.014 0.000 0.789 388 E N -6.848 113.345 120.200 -0.011 0.000 3.194 388 E HA -0.026 4.319 4.350 -0.009 0.000 0.114 388 E C -1.416 175.180 176.600 -0.008 0.000 0.882 388 E CA -0.216 56.178 56.400 -0.009 0.000 1.545 388 E CB -0.771 28.925 29.700 -0.007 0.000 0.986 388 E HN 0.081 8.434 8.360 -0.011 0.000 0.357 389 Q N 0.755 120.550 119.800 -0.009 0.000 2.337 389 Q HA -0.147 4.189 4.340 -0.007 0.000 0.270 389 Q C -1.027 174.969 176.000 -0.007 0.000 1.002 389 Q CA 0.641 56.440 55.803 -0.008 0.000 0.888 389 Q CB 0.684 29.417 28.738 -0.009 0.000 1.222 389 Q HN -0.247 8.017 8.270 -0.010 0.000 0.400 390 K N 0.950 121.347 120.400 -0.006 0.000 2.603 390 K HA 0.096 4.561 4.320 -0.005 -0.149 0.202 390 K C -0.637 175.961 176.600 -0.004 0.000 1.279 390 K CA -0.291 55.993 56.287 -0.005 0.000 1.056 390 K CB 0.712 33.209 32.500 -0.004 0.000 1.062 390 K HN 0.225 8.472 8.250 -0.006 0.000 0.606 391 E N -0.067 120.130 120.200 -0.005 0.000 2.463 391 E HA -0.166 4.182 4.350 -0.004 0.000 0.201 391 E C 0.363 176.961 176.600 -0.004 0.000 1.045 391 E CA 1.230 57.628 56.400 -0.004 0.000 0.872 391 E CB -0.539 29.158 29.700 -0.004 0.000 0.797 391 E HN -0.129 8.228 8.360 -0.005 0.000 0.538 392 G N -3.407 105.390 108.800 -0.004 0.000 4.417 392 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.221 392 G HA3 -0.114 3.843 3.960 -0.004 0.000 0.221 392 G C -1.785 173.112 174.900 -0.004 0.000 1.003 392 G CA -0.195 44.903 45.100 -0.004 0.000 0.832 392 G HN -0.339 7.846 8.290 -0.005 0.102 0.356 393 D N 1.184 121.581 120.400 -0.005 0.000 2.432 393 D HA 0.236 4.873 4.640 -0.005 0.000 0.265 393 D C -1.489 174.808 176.300 -0.005 0.000 1.160 393 D CA -0.702 53.295 54.000 -0.005 0.000 0.911 393 D CB -0.154 40.643 40.800 -0.006 0.000 1.052 393 D HN -0.377 7.856 8.370 -0.005 0.134 0.508 394 T N 4.320 118.872 114.554 -0.004 0.000 3.706 394 T HA 0.175 4.523 4.350 -0.004 0.000 0.292 394 T C -0.841 173.857 174.700 -0.003 0.000 0.693 394 T CA 0.558 62.656 62.100 -0.003 0.000 1.126 394 T CB 0.557 69.423 68.868 -0.003 0.000 1.043 394 T HN 0.206 8.444 8.240 -0.004 0.000 0.501 395 K N 6.242 126.641 120.400 -0.003 0.000 2.559 395 K HA 0.212 4.530 4.320 -0.002 0.000 0.236 395 K C -0.991 175.608 176.600 -0.002 0.000 1.185 395 K CA -0.381 55.905 56.287 -0.002 0.000 1.157 395 K CB -0.922 31.576 32.500 -0.002 0.000 1.782 395 K HN 0.269 8.517 8.250 -0.003 0.000 0.419 396 D N 1.021 121.420 120.400 -0.002 0.000 2.165 396 D HA -0.084 4.555 4.640 -0.001 0.000 0.213 396 D C -0.202 176.097 176.300 -0.001 0.000 0.983 396 D CA 1.409 55.408 54.000 -0.001 0.000 0.881 396 D CB 0.344 41.143 40.800 -0.001 0.000 1.028 396 D HN -0.058 8.258 8.370 -0.002 0.053 0.457 397 K N 0.860 121.260 120.400 -0.001 0.000 2.174 397 K HA 0.141 4.461 4.320 -0.001 0.000 0.275 397 K C 0.038 176.638 176.600 -0.001 0.000 1.015 397 K CA -0.310 55.976 56.287 -0.001 0.000 0.933 397 K CB 0.802 33.301 32.500 -0.001 0.000 1.025 397 K HN 0.072 8.322 8.250 -0.001 0.000 0.463 398 K N 2.181 122.580 120.400 -0.001 0.000 2.029 398 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 398 K C 0.188 176.788 176.600 -0.001 0.000 1.042 398 K CA 2.350 58.636 56.287 -0.001 0.000 0.949 398 K CB 0.313 32.812 32.500 -0.000 0.000 0.740 398 K HN 0.434 8.683 8.250 -0.001 0.000 0.442 399 D N -5.441 114.959 120.400 -0.001 0.000 1.698 399 D HA -0.083 4.557 4.640 -0.001 0.000 0.570 399 D C -1.063 175.236 176.300 -0.000 0.000 0.983 399 D CA 0.384 54.384 54.000 -0.000 0.000 1.141 399 D CB 0.587 41.387 40.800 -0.000 0.000 1.773 399 D HN -0.541 7.829 8.370 -0.000 0.000 0.504 400 E N 1.050 121.250 120.200 -0.000 0.000 2.452 400 E HA -0.307 4.043 4.350 -0.000 0.000 0.155 400 E C -1.054 175.546 176.600 -0.000 0.000 1.746 400 E CA 0.233 56.633 56.400 -0.000 0.000 0.636 400 E CB -1.366 28.334 29.700 -0.000 0.000 1.069 400 E HN 0.156 8.516 8.360 -0.000 0.000 0.335 401 E N 0.422 120.622 120.200 -0.000 0.000 1.791 401 E HA -0.119 4.231 4.350 -0.000 0.000 0.263 401 E C 0.158 176.758 176.600 -0.000 0.000 1.213 401 E CA -0.111 56.289 56.400 -0.000 0.000 0.991 401 E CB -1.355 28.344 29.700 -0.000 0.000 1.068 401 E HN 0.176 8.536 8.360 -0.000 0.000 0.417 402 E N 1.018 121.218 120.200 -0.000 0.000 2.505 402 E HA -0.131 4.219 4.350 0.000 0.000 0.197 402 E C -0.536 176.064 176.600 -0.000 0.000 1.111 402 E CA 0.763 57.163 56.400 -0.000 0.000 0.887 402 E CB 0.430 30.130 29.700 -0.000 0.000 0.913 402 E HN -0.247 8.113 8.360 -0.000 0.000 0.517 403 D N -2.604 117.796 120.400 -0.000 0.000 2.615 403 D HA 0.032 4.672 4.640 -0.000 0.000 0.267 403 D C -1.818 174.482 176.300 -0.000 0.000 1.236 403 D CA -1.265 52.735 54.000 -0.000 0.000 0.839 403 D CB 1.857 42.657 40.800 -0.000 0.000 1.380 403 D HN -0.671 7.552 8.370 -0.000 0.147 0.433 404 M N 1.047 120.647 119.600 -0.000 0.000 2.408 404 M HA -0.060 4.420 4.480 -0.000 0.000 0.363 404 M C -0.324 175.976 176.300 -0.000 0.000 1.636 404 M CA 0.817 56.117 55.300 -0.000 0.000 1.029 404 M CB -0.116 32.484 32.600 -0.000 0.000 2.068 404 M HN 0.157 8.447 8.290 -0.000 0.000 0.466 405 S N 3.072 118.772 115.700 -0.000 0.000 2.533 405 S HA -0.146 4.324 4.470 -0.000 0.000 0.282 405 S C 0.196 174.796 174.600 -0.000 0.000 1.304 405 S CA 0.308 58.508 58.200 -0.000 0.000 1.063 405 S CB 0.765 63.965 63.200 -0.000 0.000 0.881 405 S HN -0.282 8.028 8.310 -0.000 0.000 0.493 406 L N 5.124 126.347 121.223 -0.000 0.000 2.307 406 L HA 0.184 4.523 4.340 -0.000 0.000 0.282 406 L C -0.049 176.821 176.870 -0.000 0.000 1.051 406 L CA 0.207 55.047 54.840 -0.000 0.000 0.804 406 L CB 1.186 43.244 42.059 -0.000 0.000 1.197 406 L HN 0.140 8.370 8.230 -0.000 0.000 0.431 407 D N 0.000 120.400 120.400 -0.000 0.000 6.856 407 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 407 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 407 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 407 D HN 0.000 8.370 8.370 -0.000 0.000 0.683