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 2oj5_1_E DATA FIRST_RESID 294 DATA SEQUENCE PNLRYPIADV SGGIGMSPNY RFRQSMWIGI VSYSGSGLNW RVQVNSDIFI DATA SEQUENCE VDDYIHICLP AFDGFSIADG GDLSLNFVTG LLPPLLTGDT EPAFHNDVVT DATA SEQUENCE YGAQTVAIGL SSGGTPQYMS KNLWVEQWQD GVLRLRVEGG GSITHSNSKW DATA SEQUENCE PAMTVSYPRS F 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 294 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 294 P C 0.000 177.304 177.300 0.007 0.000 1.155 294 P CA 0.000 63.105 63.100 0.008 0.000 0.800 294 P CB 0.000 31.704 31.700 0.006 0.000 0.726 295 N N 0.802 119.504 118.700 0.005 0.000 2.353 295 N HA 0.041 4.779 4.740 -0.003 0.000 0.185 295 N C 0.214 175.724 175.510 -0.000 0.000 1.098 295 N CA 0.261 53.312 53.050 0.002 0.000 0.872 295 N CB 0.760 39.247 38.487 -0.001 0.000 0.970 295 N HN 0.270 8.650 8.380 -0.000 0.000 0.467 296 L N 0.920 122.145 121.223 0.003 0.000 2.344 296 L HA 0.498 4.836 4.340 -0.003 0.000 0.272 296 L C 0.192 177.068 176.870 0.010 0.000 1.035 296 L CA -0.845 53.995 54.840 0.000 0.000 0.807 296 L CB 1.244 43.304 42.059 0.002 0.000 1.237 296 L HN -0.135 8.095 8.230 -0.000 0.000 0.442 297 R N 1.828 122.327 120.500 -0.001 0.000 2.502 297 R HA 0.236 4.574 4.340 -0.003 0.000 0.300 297 R C -1.083 175.222 176.300 0.009 0.000 0.984 297 R CA -0.880 55.230 56.100 0.017 0.000 0.882 297 R CB 1.717 32.018 30.300 0.000 0.000 1.180 297 R HN 0.472 8.742 8.270 -0.000 0.000 0.444 298 Y N 5.214 125.478 120.300 -0.059 0.000 2.810 298 Y HA 0.006 4.554 4.550 -0.003 0.000 0.332 298 Y C -1.036 174.774 175.900 -0.151 0.000 1.243 298 Y CA -0.479 57.570 58.100 -0.085 0.000 1.537 298 Y CB 0.683 39.119 38.460 -0.040 0.000 1.265 298 Y HN 0.443 8.723 8.280 -0.000 0.000 0.572 299 P HA 0.106 4.526 4.420 -0.000 0.000 0.257 299 P C -0.738 176.201 177.300 -0.601 0.000 1.325 299 P CA 0.295 62.599 63.100 -1.327 0.000 0.850 299 P CB 0.009 30.611 31.700 -1.829 0.000 1.324 300 I N 0.778 121.145 120.570 -0.339 0.000 2.474 300 I HA 0.522 4.690 4.170 -0.003 0.000 0.287 300 I C 0.694 176.771 176.117 -0.067 0.000 1.048 300 I CA -1.068 60.128 61.300 -0.173 0.000 1.383 300 I CB 0.210 38.133 38.000 -0.129 0.000 1.412 300 I HN -0.036 8.174 8.210 -0.000 0.000 0.531 301 A N 5.107 127.908 122.820 -0.031 0.000 2.586 301 A HA 0.352 4.670 4.320 -0.003 0.000 0.290 301 A C -1.017 176.576 177.584 0.016 0.000 1.086 301 A CA -0.714 51.335 52.037 0.019 0.000 0.665 301 A CB 1.235 20.277 19.000 0.070 0.000 1.279 301 A HN 0.638 8.788 8.150 -0.000 0.000 0.423 302 D N 0.968 121.383 120.400 0.026 0.000 2.371 302 D HA 0.411 5.049 4.640 -0.003 0.000 0.256 302 D C -0.864 175.452 176.300 0.027 0.000 1.193 302 D CA 0.603 54.616 54.000 0.021 0.000 0.881 302 D CB 0.741 41.554 40.800 0.021 0.000 1.143 302 D HN 0.322 8.692 8.370 -0.000 0.000 0.473 303 V N 2.660 122.587 119.914 0.021 0.000 2.482 303 V HA 0.186 4.304 4.120 -0.003 0.000 0.295 303 V C 0.769 176.874 176.094 0.018 0.000 1.026 303 V CA -0.871 61.444 62.300 0.024 0.000 0.856 303 V CB 1.126 32.965 31.823 0.026 0.000 1.001 303 V HN 0.732 8.922 8.190 -0.000 0.000 0.424 304 S N 3.520 119.231 115.700 0.018 0.000 3.476 304 S HA -0.199 4.269 4.470 -0.003 0.000 0.309 304 S C 1.461 176.068 174.600 0.011 0.000 1.222 304 S CA 1.612 59.821 58.200 0.014 0.000 0.922 304 S CB -1.196 62.012 63.200 0.013 0.000 1.023 304 S HN 2.834 11.144 8.310 -0.000 0.000 0.591 305 G N -1.903 106.904 108.800 0.011 0.000 2.176 305 G HA2 0.004 3.962 3.960 -0.003 0.000 0.232 305 G HA3 0.004 3.962 3.960 -0.003 0.000 0.232 305 G C 0.853 175.756 174.900 0.006 0.000 0.986 305 G CA 0.587 45.692 45.100 0.009 0.000 0.643 305 G HN 1.748 10.038 8.290 -0.000 0.000 0.522 306 G N -0.912 107.892 108.800 0.006 0.000 3.108 306 G HA2 0.692 4.650 3.960 -0.003 0.000 0.268 306 G HA3 0.692 4.650 3.960 -0.003 0.000 0.268 306 G C -0.350 174.551 174.900 0.002 0.000 1.361 306 G CA -0.995 44.107 45.100 0.003 0.000 1.047 306 G HN 0.626 8.916 8.290 -0.000 0.000 0.540 307 I N 1.373 121.941 120.570 -0.003 0.000 2.337 307 I HA 0.502 4.670 4.170 -0.003 0.000 0.291 307 I C 0.901 177.011 176.117 -0.011 0.000 1.046 307 I CA 0.011 61.306 61.300 -0.009 0.000 1.324 307 I CB 0.870 38.861 38.000 -0.014 0.000 1.409 307 I HN 0.561 8.771 8.210 -0.000 0.000 0.494 308 G N 5.699 114.492 108.800 -0.012 0.000 3.135 308 G HA2 0.646 4.604 3.960 -0.003 0.000 0.278 308 G HA3 0.646 4.604 3.960 -0.003 0.000 0.278 308 G C -1.317 173.565 174.900 -0.029 0.000 1.302 308 G CA -0.799 44.293 45.100 -0.012 0.000 0.880 308 G HN 0.461 8.751 8.290 -0.000 0.000 0.574 309 M N 1.412 121.003 119.600 -0.016 0.000 2.205 309 M HA 0.510 4.988 4.480 -0.003 0.000 0.344 309 M C 0.380 176.693 176.300 0.022 0.000 1.085 309 M CA -0.529 54.752 55.300 -0.032 0.000 1.001 309 M CB 1.567 34.170 32.600 0.007 0.000 1.626 309 M HN 0.532 8.822 8.290 -0.000 0.000 0.442 310 S N 5.926 121.629 115.700 0.006 0.000 2.596 310 S HA 0.119 4.587 4.470 -0.003 0.000 0.298 310 S C -1.825 172.880 174.600 0.175 0.000 1.255 310 S CA -0.924 57.346 58.200 0.115 0.000 1.083 310 S CB 0.461 63.793 63.200 0.220 0.000 0.837 310 S HN 0.611 8.921 8.310 -0.000 0.000 0.499 311 P HA -0.121 4.299 4.420 -0.000 0.000 0.217 311 P C 1.245 178.664 177.300 0.198 0.000 1.148 311 P CA 1.188 64.385 63.100 0.161 0.000 0.828 311 P CB -0.007 31.771 31.700 0.129 0.000 0.783 312 N N -1.404 117.427 118.700 0.219 0.000 2.166 312 N HA -0.235 4.503 4.740 -0.003 0.000 0.186 312 N C 1.795 177.464 175.510 0.265 0.000 1.019 312 N CA 1.000 54.180 53.050 0.216 0.000 0.856 312 N CB -0.809 37.803 38.487 0.208 0.000 0.993 312 N HN 0.054 8.434 8.380 -0.000 0.000 0.426 313 Y N 0.922 121.344 120.300 0.204 0.000 2.200 313 Y HA -0.011 4.537 4.550 -0.004 0.000 0.290 313 Y C 2.005 177.950 175.900 0.075 0.000 1.137 313 Y CA 1.457 59.615 58.100 0.097 0.000 1.163 313 Y CB -0.104 38.237 38.460 -0.200 0.000 0.988 313 Y HN 0.033 8.313 8.280 -0.000 0.000 0.518 314 R N -1.299 119.252 120.500 0.084 0.000 2.115 314 R HA -0.019 4.319 4.340 -0.003 0.000 0.230 314 R C -0.574 175.812 176.300 0.143 0.000 1.111 314 R CA 1.110 57.228 56.100 0.031 0.000 0.976 314 R CB -0.112 30.264 30.300 0.126 0.000 0.870 314 R HN 0.280 8.550 8.270 -0.000 0.000 0.445 315 F N 0.302 120.254 119.950 0.004 0.000 2.670 315 F HA 0.340 4.865 4.527 -0.003 0.000 0.332 315 F C -1.462 174.380 175.800 0.070 0.000 1.179 315 F CA -1.036 56.988 58.000 0.040 0.000 1.076 315 F CB 1.335 40.362 39.000 0.046 0.000 1.322 315 F HN -0.302 7.998 8.300 -0.000 0.000 0.515 316 R N 5.666 125.817 120.500 -0.581 0.000 2.515 316 R HA 0.385 4.723 4.340 -0.003 0.000 0.291 316 R C -1.765 174.163 176.300 -0.620 0.000 1.046 316 R CA -0.536 55.279 56.100 -0.476 0.000 0.914 316 R CB 1.975 32.159 30.300 -0.193 0.000 1.191 316 R HN 0.864 9.134 8.270 -0.000 0.000 0.435 317 Q N 2.523 121.976 119.800 -0.579 0.000 2.256 317 Q HA 0.423 4.761 4.340 -0.003 0.000 0.257 317 Q C -1.253 174.561 176.000 -0.311 0.000 0.936 317 Q CA -0.227 55.293 55.803 -0.472 0.000 0.903 317 Q CB 1.988 30.560 28.738 -0.277 0.000 1.263 317 Q HN 0.660 8.930 8.270 -0.000 0.000 0.440 318 S N 2.913 118.408 115.700 -0.342 0.000 2.973 318 S HA 0.785 5.253 4.470 -0.003 0.000 0.317 318 S C -1.602 172.877 174.600 -0.202 0.000 1.196 318 S CA -0.759 57.313 58.200 -0.214 0.000 0.894 318 S CB 1.458 64.556 63.200 -0.170 0.000 1.292 318 S HN 0.715 9.025 8.310 -0.000 0.000 0.614 319 M N 1.115 120.658 119.600 -0.094 0.000 2.465 319 M HA 0.510 4.988 4.480 -0.003 0.000 0.284 319 M C -2.608 173.757 176.300 0.109 0.000 1.212 319 M CA -0.446 54.842 55.300 -0.020 0.000 0.910 319 M CB 1.997 34.580 32.600 -0.029 0.000 1.725 319 M HN 0.764 9.054 8.290 -0.000 0.000 0.477 320 W N 6.032 127.306 121.300 -0.043 0.000 2.619 320 W HA 0.714 5.372 4.660 -0.004 0.000 0.327 320 W C -2.218 174.325 176.519 0.041 0.000 1.027 320 W CA -0.633 56.722 57.345 0.018 0.000 1.233 320 W CB 0.960 30.470 29.460 0.083 0.000 1.370 320 W HN 0.462 8.642 8.180 -0.000 0.000 0.453 321 I N 7.827 128.146 120.570 -0.418 0.000 2.354 321 I HA 0.775 4.943 4.170 -0.003 0.000 0.286 321 I C 0.610 176.203 176.117 -0.874 0.000 1.007 321 I CA -0.370 60.595 61.300 -0.558 0.000 1.167 321 I CB 0.751 38.597 38.000 -0.257 0.000 1.320 321 I HN 0.609 8.819 8.210 -0.000 0.000 0.458 322 G N 6.295 114.321 108.800 -1.289 0.000 2.554 322 G HA2 0.500 4.458 3.960 -0.003 0.000 0.306 322 G HA3 0.500 4.458 3.960 -0.003 0.000 0.306 322 G C -1.558 172.894 174.900 -0.746 0.000 1.320 322 G CA -0.592 43.869 45.100 -1.066 0.000 0.800 322 G HN 0.150 8.440 8.290 -0.000 0.000 0.481 323 I N 1.416 121.868 120.570 -0.197 0.000 2.315 323 I HA 0.401 4.569 4.170 -0.003 0.000 0.291 323 I C 0.175 176.354 176.117 0.103 0.000 1.006 323 I CA -0.972 60.296 61.300 -0.054 0.000 1.265 323 I CB 0.801 38.794 38.000 -0.011 0.000 1.387 323 I HN 0.097 8.307 8.210 -0.000 0.000 0.475 324 V N 6.155 126.055 119.914 -0.023 0.000 2.407 324 V HA 0.392 4.510 4.120 -0.003 0.000 0.278 324 V C 0.391 176.393 176.094 -0.153 0.000 1.037 324 V CA -0.286 61.959 62.300 -0.091 0.000 0.900 324 V CB 1.474 33.107 31.823 -0.315 0.000 0.983 324 V HN 0.812 9.002 8.190 -0.000 0.000 0.459 325 S N 4.054 119.643 115.700 -0.186 0.000 2.473 325 S HA 0.585 5.053 4.470 -0.003 0.000 0.307 325 S C -1.053 173.316 174.600 -0.384 0.000 1.094 325 S CA -0.475 57.583 58.200 -0.236 0.000 1.070 325 S CB 1.288 64.383 63.200 -0.176 0.000 1.019 325 S HN 0.649 8.959 8.310 -0.000 0.000 0.480 326 Y N 2.155 121.973 120.300 -0.804 0.000 2.342 326 Y HA 0.626 5.175 4.550 -0.003 0.000 0.334 326 Y C -0.057 175.491 175.900 -0.587 0.000 1.067 326 Y CA -0.177 57.395 58.100 -0.880 0.000 1.128 326 Y CB 1.252 38.716 38.460 -1.661 0.000 1.200 326 Y HN 0.596 8.876 8.280 -0.000 0.000 0.464 327 S N 3.795 118.834 115.700 -1.101 0.000 2.571 327 S HA 0.842 5.310 4.470 -0.003 0.000 0.284 327 S C -0.959 173.153 174.600 -0.812 0.000 1.128 327 S CA -0.020 57.752 58.200 -0.714 0.000 0.970 327 S CB 0.961 63.926 63.200 -0.392 0.000 1.039 327 S HN 1.260 9.570 8.310 -0.000 0.000 0.485 328 G N 1.514 110.086 108.800 -0.381 0.000 2.682 328 G HA2 0.471 4.429 3.960 -0.003 0.000 0.300 328 G HA3 0.471 4.429 3.960 -0.003 0.000 0.300 328 G C -0.272 174.650 174.900 0.038 0.000 1.396 328 G CA -0.169 44.846 45.100 -0.143 0.000 1.104 328 G HN 1.331 9.621 8.290 -0.000 0.000 0.587 329 S N -0.237 115.471 115.700 0.015 0.000 3.614 329 S HA -0.054 4.414 4.470 -0.003 0.000 0.360 329 S C 1.969 176.597 174.600 0.046 0.000 1.023 329 S CA 2.050 60.274 58.200 0.040 0.000 1.114 329 S CB -1.245 61.998 63.200 0.071 0.000 0.907 329 S HN 2.866 11.176 8.310 -0.000 0.000 0.470 330 G N -0.875 107.939 108.800 0.022 0.000 2.184 330 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.264 330 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.264 330 G C -0.034 174.902 174.900 0.060 0.000 0.975 330 G CA 0.394 45.510 45.100 0.027 0.000 0.642 330 G HN 0.757 9.047 8.290 -0.000 0.000 0.536 331 L N 0.976 122.264 121.223 0.108 0.000 2.276 331 L HA 0.537 4.875 4.340 -0.003 0.000 0.286 331 L C -0.077 176.886 176.870 0.154 0.000 1.061 331 L CA -0.727 54.232 54.840 0.198 0.000 0.807 331 L CB 1.043 43.307 42.059 0.342 0.000 1.177 331 L HN 0.074 8.304 8.230 -0.000 0.000 0.429 332 N N 4.581 123.373 118.700 0.154 0.000 2.336 332 N HA 0.546 5.284 4.740 -0.003 0.000 0.290 332 N C -1.571 174.050 175.510 0.185 0.000 1.058 332 N CA -0.517 52.555 53.050 0.036 0.000 0.865 332 N CB 2.914 41.395 38.487 -0.009 0.000 1.581 332 N HN 0.645 9.025 8.380 -0.000 0.000 0.480 333 W N 0.504 121.907 121.300 0.173 0.000 2.989 333 W HA 0.528 5.186 4.660 -0.003 0.000 0.344 333 W C -1.344 175.249 176.519 0.123 0.000 1.233 333 W CA -0.887 56.544 57.345 0.144 0.000 1.187 333 W CB 1.292 30.900 29.460 0.246 0.000 1.443 333 W HN 0.461 8.641 8.180 -0.000 0.000 0.573 334 R N 0.540 121.344 120.500 0.507 0.000 2.740 334 R HA 0.827 5.165 4.340 -0.003 0.000 0.273 334 R C -1.445 175.043 176.300 0.313 0.000 0.998 334 R CA -0.869 55.407 56.100 0.293 0.000 0.900 334 R CB 2.110 32.467 30.300 0.095 0.000 1.223 334 R HN 0.618 8.888 8.270 -0.000 0.000 0.466 335 V N -1.920 118.080 119.914 0.143 0.000 3.007 335 V HA 0.478 4.596 4.120 -0.003 0.000 0.311 335 V C -0.726 175.313 176.094 -0.092 0.000 1.120 335 V CA -1.115 61.206 62.300 0.036 0.000 0.980 335 V CB 1.858 33.685 31.823 0.007 0.000 1.033 335 V HN 0.912 9.102 8.190 -0.000 0.000 0.429 336 Q N 1.498 121.242 119.800 -0.093 0.000 2.256 336 Q HA 0.693 5.031 4.340 -0.003 0.000 0.254 336 Q C -0.757 175.128 176.000 -0.192 0.000 0.916 336 Q CA -0.461 55.242 55.803 -0.168 0.000 0.932 336 Q CB 1.840 30.497 28.738 -0.134 0.000 1.207 336 Q HN 1.210 9.480 8.270 -0.000 0.000 0.426 337 V N 1.271 121.010 119.914 -0.292 0.000 2.962 337 V HA 0.604 4.722 4.120 -0.003 0.000 0.313 337 V C -1.027 174.917 176.094 -0.250 0.000 1.099 337 V CA -1.144 61.031 62.300 -0.209 0.000 0.971 337 V CB 2.089 33.826 31.823 -0.144 0.000 1.028 337 V HN 0.815 9.005 8.190 -0.000 0.000 0.430 338 N N 2.455 121.096 118.700 -0.098 0.000 2.476 338 N HA 0.511 5.249 4.740 -0.003 0.000 0.257 338 N C -0.697 174.843 175.510 0.050 0.000 0.970 338 N CA 0.156 53.168 53.050 -0.064 0.000 0.938 338 N CB 1.708 40.173 38.487 -0.036 0.000 1.144 338 N HN 1.162 9.542 8.380 -0.000 0.000 0.500 339 S N 2.356 118.124 115.700 0.113 0.000 2.519 339 S HA 0.389 4.857 4.470 -0.003 0.000 0.309 339 S C -0.672 174.011 174.600 0.138 0.000 1.100 339 S CA -0.926 57.400 58.200 0.209 0.000 1.059 339 S CB 1.301 64.740 63.200 0.397 0.000 1.008 339 S HN 0.334 8.644 8.310 -0.000 0.000 0.478 340 D N 2.346 122.790 120.400 0.074 0.000 2.443 340 D HA 0.288 4.926 4.640 -0.003 0.000 0.239 340 D C -0.063 176.146 176.300 -0.151 0.000 1.136 340 D CA 0.478 54.412 54.000 -0.109 0.000 0.879 340 D CB 0.537 41.248 40.800 -0.147 0.000 1.195 340 D HN 0.598 8.968 8.370 -0.000 0.000 0.443 341 I N 1.990 122.355 120.570 -0.343 0.000 2.474 341 I HA 0.309 4.477 4.170 -0.003 0.000 0.294 341 I C -0.657 175.119 176.117 -0.567 0.000 1.005 341 I CA -0.755 60.370 61.300 -0.291 0.000 1.113 341 I CB 1.077 38.958 38.000 -0.198 0.000 1.289 341 I HN 0.083 8.293 8.210 -0.000 0.000 0.436 342 F N 6.352 126.306 119.950 0.006 0.000 2.477 342 F HA 0.529 5.054 4.527 -0.003 0.000 0.335 342 F C -0.079 175.727 175.800 0.010 0.000 1.130 342 F CA -0.512 57.469 58.000 -0.033 0.000 0.948 342 F CB 1.404 40.444 39.000 0.066 0.000 1.154 342 F HN 0.130 8.430 8.300 -0.000 0.000 0.439 343 I N 4.464 125.050 120.570 0.026 0.000 2.339 343 I HA 0.505 4.673 4.170 -0.003 0.000 0.290 343 I C -0.954 175.179 176.117 0.027 0.000 0.994 343 I CA -0.823 60.477 61.300 0.000 0.000 1.191 343 I CB 1.407 39.348 38.000 -0.098 0.000 1.343 343 I HN 0.217 8.427 8.210 -0.000 0.000 0.458 344 V N 5.909 125.889 119.914 0.111 0.000 2.482 344 V HA 0.325 4.443 4.120 -0.003 0.000 0.295 344 V C -0.134 175.940 176.094 -0.034 0.000 1.026 344 V CA -0.578 61.782 62.300 0.099 0.000 0.856 344 V CB 1.243 33.203 31.823 0.229 0.000 1.001 344 V HN 0.854 9.044 8.190 -0.000 0.000 0.424 345 D N 2.787 122.953 120.400 -0.389 0.000 3.452 345 D HA -0.237 4.401 4.640 -0.003 0.000 0.164 345 D C 0.532 176.551 176.300 -0.468 0.000 1.074 345 D CA 1.629 55.152 54.000 -0.794 0.000 1.069 345 D CB -0.194 40.451 40.800 -0.259 0.000 0.527 345 D HN 0.703 9.073 8.370 -0.000 0.000 0.558 346 D N 0.280 120.528 120.400 -0.253 0.000 2.370 346 D HA 0.093 4.731 4.640 -0.003 0.000 0.230 346 D C -0.190 175.833 176.300 -0.462 0.000 1.143 346 D CA 0.296 54.129 54.000 -0.277 0.000 0.834 346 D CB -0.110 40.526 40.800 -0.273 0.000 0.944 346 D HN 0.218 8.588 8.370 -0.000 0.000 0.504 347 Y N 0.159 120.362 120.300 -0.161 0.000 2.468 347 Y HA 0.458 5.006 4.550 -0.003 0.000 0.342 347 Y C 0.143 175.817 175.900 -0.377 0.000 1.021 347 Y CA -1.013 56.924 58.100 -0.272 0.000 1.079 347 Y CB 2.182 40.494 38.460 -0.248 0.000 1.226 347 Y HN -0.189 8.091 8.280 -0.000 0.000 0.460 348 I N 2.999 123.311 120.570 -0.431 0.000 2.493 348 I HA 0.416 4.584 4.170 -0.003 0.000 0.298 348 I C -1.132 174.615 176.117 -0.617 0.000 0.998 348 I CA -0.594 60.418 61.300 -0.479 0.000 1.137 348 I CB 0.906 38.575 38.000 -0.551 0.000 1.310 348 I HN 0.633 8.843 8.210 -0.000 0.000 0.445 349 H N 7.733 126.770 119.070 -0.056 0.000 2.589 349 H HA 0.419 4.973 4.556 -0.003 0.000 0.335 349 H C -1.111 174.272 175.328 0.093 0.000 1.019 349 H CA -0.525 55.561 56.048 0.063 0.000 1.213 349 H CB 1.950 31.814 29.762 0.169 0.000 1.472 349 H HN 0.419 8.699 8.280 -0.000 0.000 0.508 350 I N 3.017 123.717 120.570 0.217 0.000 2.328 350 I HA 0.103 4.271 4.170 -0.003 0.000 0.287 350 I C 0.007 176.301 176.117 0.293 0.000 1.012 350 I CA -0.165 61.272 61.300 0.227 0.000 1.195 350 I CB 0.723 38.881 38.000 0.263 0.000 1.350 350 I HN 0.514 8.724 8.210 -0.000 0.000 0.464 351 C N 7.507 126.983 119.300 0.295 0.000 2.116 351 C HA 0.406 4.864 4.460 -0.003 0.000 0.367 351 C C 0.564 175.726 174.990 0.286 0.000 1.039 351 C CA -0.953 58.244 59.018 0.299 0.000 1.465 351 C CB -1.582 26.362 27.740 0.341 0.000 1.783 351 C HN 0.554 8.784 8.230 -0.000 0.000 0.470 352 L N 5.828 127.236 121.223 0.308 0.000 2.416 352 L HA 0.300 4.638 4.340 -0.003 0.000 0.272 352 L C -1.636 175.418 176.870 0.307 0.000 1.161 352 L CA -1.007 54.034 54.840 0.334 0.000 0.845 352 L CB 0.553 42.845 42.059 0.389 0.000 1.119 352 L HN 0.315 8.545 8.230 -0.000 0.000 0.464 353 P HA 0.189 4.609 4.420 -0.000 0.000 0.278 353 P C -0.770 176.729 177.300 0.331 0.000 1.266 353 P CA -0.632 62.622 63.100 0.257 0.000 0.807 353 P CB 0.802 32.623 31.700 0.202 0.000 1.094 354 A N 1.195 124.152 122.820 0.228 0.000 2.520 354 A HA 0.440 4.758 4.320 -0.003 0.000 0.235 354 A C -0.015 177.730 177.584 0.269 0.000 1.065 354 A CA 0.447 52.587 52.037 0.172 0.000 0.764 354 A CB -1.063 17.998 19.000 0.102 0.000 1.002 354 A HN 0.555 8.705 8.150 -0.000 0.000 0.502 355 F N -0.903 119.139 119.950 0.153 0.000 2.711 355 F HA 0.685 5.210 4.527 -0.003 0.000 0.313 355 F C -1.169 174.689 175.800 0.097 0.000 1.141 355 F CA -1.455 56.597 58.000 0.087 0.000 0.941 355 F CB 1.279 40.306 39.000 0.045 0.000 1.349 355 F HN 0.373 8.673 8.300 -0.000 0.000 0.464 356 D N 0.609 121.132 120.400 0.205 0.000 2.278 356 D HA 0.575 5.213 4.640 -0.003 0.000 0.245 356 D C -0.142 176.071 176.300 -0.144 0.000 1.052 356 D CA -0.146 53.848 54.000 -0.011 0.000 0.834 356 D CB 2.013 42.731 40.800 -0.137 0.000 1.194 356 D HN 0.980 9.350 8.370 -0.000 0.000 0.481 357 G N 0.336 108.898 108.800 -0.397 0.000 3.251 357 G HA2 0.630 4.588 3.960 -0.003 0.000 0.248 357 G HA3 0.630 4.588 3.960 -0.003 0.000 0.248 357 G C -0.832 173.215 174.900 -1.421 0.000 1.320 357 G CA -0.448 43.875 45.100 -1.295 0.000 0.982 357 G HN 0.303 8.593 8.290 -0.000 0.000 0.575 358 F N -0.392 118.553 119.950 -1.674 0.000 2.873 358 F HA 0.560 5.085 4.527 -0.003 0.000 0.308 358 F C 1.256 176.929 175.800 -0.211 0.000 1.354 358 F CA -0.542 57.020 58.000 -0.731 0.000 1.037 358 F CB 0.038 38.710 39.000 -0.547 0.000 1.860 358 F HN 0.209 8.509 8.300 -0.000 0.000 0.479 359 S N 1.472 117.321 115.700 0.249 0.000 2.549 359 S HA 0.399 4.867 4.470 -0.003 0.000 0.286 359 S C -0.348 174.541 174.600 0.482 0.000 1.314 359 S CA -0.366 57.957 58.200 0.205 0.000 1.062 359 S CB -0.325 62.835 63.200 -0.066 0.000 0.865 359 S HN 0.384 8.694 8.310 -0.000 0.000 0.498 360 I N -0.273 120.601 120.570 0.507 0.000 2.797 360 I HA 0.933 5.101 4.170 -0.003 0.000 0.307 360 I C -0.043 176.293 176.117 0.364 0.000 1.033 360 I CA -1.359 60.092 61.300 0.252 0.000 1.071 360 I CB 1.736 39.727 38.000 -0.015 0.000 1.255 360 I HN 0.568 8.778 8.210 -0.000 0.000 0.445 361 A N 2.568 125.643 122.820 0.426 0.000 2.248 361 A HA 0.363 4.681 4.320 -0.003 0.000 0.316 361 A C 0.661 178.376 177.584 0.219 0.000 1.101 361 A CA -0.400 51.808 52.037 0.286 0.000 0.875 361 A CB 0.372 19.517 19.000 0.241 0.000 1.207 361 A HN 0.891 9.041 8.150 -0.000 0.000 0.504 362 D N -0.006 120.483 120.400 0.147 0.000 2.116 362 D HA -0.047 4.591 4.640 -0.003 0.000 0.193 362 D C 0.949 177.310 176.300 0.102 0.000 0.998 362 D CA 2.192 56.254 54.000 0.104 0.000 0.836 362 D CB -0.171 40.676 40.800 0.080 0.000 0.951 362 D HN 0.647 9.017 8.370 -0.000 0.000 0.449 363 G N -1.586 107.276 108.800 0.103 0.000 2.524 363 G HA2 0.588 4.546 3.960 -0.003 0.000 0.310 363 G HA3 0.588 4.546 3.960 -0.003 0.000 0.310 363 G C -0.447 174.491 174.900 0.063 0.000 1.279 363 G CA 0.025 45.168 45.100 0.072 0.000 0.974 363 G HN 0.379 8.669 8.290 -0.000 0.000 0.484 364 G N 0.045 108.846 108.800 0.002 0.000 2.430 364 G HA2 0.584 4.542 3.960 -0.003 0.000 0.300 364 G HA3 0.584 4.542 3.960 -0.003 0.000 0.300 364 G C -2.037 172.721 174.900 -0.237 0.000 1.330 364 G CA -0.498 44.504 45.100 -0.164 0.000 0.813 364 G HN 0.889 9.179 8.290 -0.000 0.000 0.487 365 D N -1.265 118.879 120.400 -0.426 0.000 2.457 365 D HA 0.606 5.244 4.640 -0.003 0.000 0.240 365 D C -0.981 175.108 176.300 -0.351 0.000 1.041 365 D CA -0.700 53.112 54.000 -0.313 0.000 0.861 365 D CB 2.644 43.292 40.800 -0.255 0.000 1.394 365 D HN 0.406 8.776 8.370 -0.000 0.000 0.473 366 L N 1.147 122.271 121.223 -0.165 0.000 2.313 366 L HA 0.573 4.911 4.340 -0.003 0.000 0.283 366 L C -1.001 175.764 176.870 -0.175 0.000 1.013 366 L CA -0.118 54.632 54.840 -0.150 0.000 0.816 366 L CB 1.667 43.707 42.059 -0.031 0.000 1.236 366 L HN 0.513 8.743 8.230 -0.000 0.000 0.419 367 S N 5.112 120.680 115.700 -0.219 0.000 2.478 367 S HA 0.667 5.135 4.470 -0.003 0.000 0.312 367 S C -0.902 173.548 174.600 -0.250 0.000 1.094 367 S CA -0.449 57.609 58.200 -0.235 0.000 1.081 367 S CB 1.280 64.339 63.200 -0.236 0.000 1.007 367 S HN 0.332 8.642 8.310 -0.000 0.000 0.475 368 L N 3.828 124.814 121.223 -0.396 0.000 2.262 368 L HA 0.419 4.757 4.340 -0.003 0.000 0.288 368 L C 0.237 176.627 176.870 -0.800 0.000 1.035 368 L CA -0.391 54.080 54.840 -0.614 0.000 0.820 368 L CB 0.536 41.947 42.059 -1.080 0.000 1.204 368 L HN 0.509 8.739 8.230 -0.000 0.000 0.424 369 N N 2.635 121.167 118.700 -0.279 0.000 2.448 369 N HA 0.099 4.837 4.740 -0.003 0.000 0.250 369 N C 0.172 175.710 175.510 0.047 0.000 1.136 369 N CA 0.029 52.992 53.050 -0.146 0.000 0.953 369 N CB 0.200 38.703 38.487 0.025 0.000 1.251 369 N HN 0.286 8.666 8.380 -0.000 0.000 0.502 370 F N 2.177 122.074 119.950 -0.088 0.000 2.797 370 F HA 0.115 4.640 4.527 -0.004 0.000 0.302 370 F C 1.870 177.718 175.800 0.080 0.000 1.130 370 F CA -0.183 57.776 58.000 -0.067 0.000 1.387 370 F CB -0.335 38.586 39.000 -0.131 0.000 1.107 370 F HN 0.318 8.618 8.300 -0.000 0.000 0.577 371 V N -0.545 119.492 119.914 0.205 0.000 2.515 371 V HA -0.157 3.961 4.120 -0.003 0.000 0.250 371 V C 1.136 177.329 176.094 0.164 0.000 1.058 371 V CA 1.830 64.213 62.300 0.139 0.000 1.064 371 V CB -1.046 30.804 31.823 0.046 0.000 0.675 371 V HN 0.434 8.624 8.190 -0.000 0.000 0.461 372 T N -3.641 111.047 114.554 0.222 0.000 2.906 372 T HA 0.662 5.010 4.350 -0.003 0.000 0.295 372 T C 0.633 175.524 174.700 0.319 0.000 1.075 372 T CA 0.093 62.314 62.100 0.200 0.000 1.005 372 T CB 2.085 71.021 68.868 0.113 0.000 1.136 372 T HN 0.664 8.904 8.240 -0.000 0.000 0.498 373 G N 0.494 109.418 108.800 0.207 0.000 2.238 373 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.217 373 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.217 373 G C -0.057 174.985 174.900 0.236 0.000 0.996 373 G CA -0.275 44.902 45.100 0.129 0.000 0.632 373 G HN 0.898 9.188 8.290 -0.000 0.000 0.503 374 L N 2.408 123.837 121.223 0.342 0.000 2.410 374 L HA 0.352 4.690 4.340 -0.003 0.000 0.273 374 L C 0.894 177.825 176.870 0.101 0.000 1.152 374 L CA -0.819 54.162 54.840 0.235 0.000 0.855 374 L CB 0.639 42.781 42.059 0.138 0.000 1.129 374 L HN 0.004 8.235 8.230 -0.000 0.000 0.463 375 L N 5.220 126.477 121.223 0.057 0.000 2.410 375 L HA 0.212 4.550 4.340 -0.003 0.000 0.273 375 L C -1.861 175.009 176.870 0.001 0.000 1.152 375 L CA -1.228 53.621 54.840 0.016 0.000 0.855 375 L CB 0.417 42.473 42.059 -0.005 0.000 1.129 375 L HN 0.303 8.533 8.230 -0.000 0.000 0.463 376 P HA 0.101 4.521 4.420 -0.000 0.000 0.267 376 P C -1.875 175.414 177.300 -0.019 0.000 1.200 376 P CA -0.694 62.402 63.100 -0.006 0.000 0.772 376 P CB -0.066 31.633 31.700 -0.001 0.000 0.855 377 P HA 0.153 4.573 4.420 -0.000 0.000 0.258 377 P C -0.165 177.117 177.300 -0.029 0.000 1.416 377 P CA -0.086 63.000 63.100 -0.023 0.000 0.927 377 P CB 0.223 31.906 31.700 -0.029 0.000 1.444 378 L N 1.040 122.242 121.223 -0.036 0.000 2.462 378 L HA 0.116 4.454 4.340 -0.003 0.000 0.272 378 L C -0.019 176.839 176.870 -0.021 0.000 1.166 378 L CA 0.277 55.089 54.840 -0.047 0.000 0.880 378 L CB -0.117 41.899 42.059 -0.072 0.000 1.142 378 L HN -0.093 8.137 8.230 -0.000 0.000 0.473 379 L N 3.955 125.166 121.223 -0.020 0.000 2.313 379 L HA 0.417 4.755 4.340 -0.003 0.000 0.268 379 L C 1.454 178.344 176.870 0.033 0.000 1.010 379 L CA -0.815 54.034 54.840 0.015 0.000 0.814 379 L CB 1.483 43.552 42.059 0.017 0.000 1.304 379 L HN 0.585 8.815 8.230 -0.000 0.000 0.441 380 T N 0.822 115.433 114.554 0.095 0.000 2.665 380 T HA -0.177 4.171 4.350 -0.003 0.000 0.268 380 T C 1.708 176.547 174.700 0.233 0.000 1.035 380 T CA 1.927 64.139 62.100 0.187 0.000 1.151 380 T CB -0.319 68.678 68.868 0.214 0.000 0.862 380 T HN 0.940 9.180 8.240 -0.000 0.000 0.438 381 G N 1.393 110.289 108.800 0.161 0.000 2.479 381 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.220 381 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.220 381 G C 1.227 176.092 174.900 -0.059 0.000 1.115 381 G CA 0.792 45.945 45.100 0.087 0.000 0.757 381 G HN 0.413 8.703 8.290 -0.000 0.000 0.560 382 D N 0.105 120.473 120.400 -0.054 0.000 2.350 382 D HA -0.072 4.566 4.640 -0.003 0.000 0.216 382 D C 2.564 178.754 176.300 -0.183 0.000 0.968 382 D CA 1.503 55.434 54.000 -0.115 0.000 0.894 382 D CB -0.010 40.730 40.800 -0.101 0.000 0.909 382 D HN 0.529 8.899 8.370 -0.000 0.000 0.520 383 T N -2.424 112.029 114.554 -0.167 0.000 3.069 383 T HA 0.064 4.412 4.350 -0.003 0.000 0.252 383 T C 0.655 175.111 174.700 -0.407 0.000 1.053 383 T CA -0.457 61.541 62.100 -0.170 0.000 0.964 383 T CB 0.328 69.158 68.868 -0.063 0.000 1.005 383 T HN -0.020 8.220 8.240 -0.000 0.000 0.532 384 E N 3.022 122.740 120.200 -0.804 0.000 2.366 384 E HA 0.204 4.552 4.350 -0.003 0.000 0.266 384 E C -2.531 173.597 176.600 -0.787 0.000 1.015 384 E CA -2.166 53.375 56.400 -1.431 0.000 0.906 384 E CB 0.555 29.551 29.700 -1.172 0.000 0.979 384 E HN 0.202 8.562 8.360 -0.000 0.000 0.443 385 P HA 0.009 4.429 4.420 -0.000 0.000 0.272 385 P C -0.317 176.433 177.300 -0.917 0.000 1.223 385 P CA 0.050 62.666 63.100 -0.806 0.000 0.784 385 P CB 0.985 31.837 31.700 -1.413 0.000 0.923 386 A N 2.279 124.602 122.820 -0.829 0.000 2.019 386 A HA -0.160 4.158 4.320 -0.003 0.000 0.219 386 A C 1.308 178.478 177.584 -0.690 0.000 1.164 386 A CA 1.467 53.094 52.037 -0.683 0.000 0.644 386 A CB -1.479 17.316 19.000 -0.341 0.000 0.805 386 A HN 0.664 8.814 8.150 -0.000 0.000 0.449 387 F N -2.266 117.486 119.950 -0.330 0.000 2.693 387 F HA 0.289 4.814 4.527 -0.004 0.000 0.303 387 F C 0.954 176.694 175.800 -0.101 0.000 1.143 387 F CA -0.578 57.312 58.000 -0.183 0.000 1.389 387 F CB -1.126 37.822 39.000 -0.087 0.000 1.060 387 F HN 0.302 8.602 8.300 -0.000 0.000 0.535 388 H N 1.194 120.196 119.070 -0.113 0.000 1.452 388 H HA -0.307 4.247 4.556 -0.003 0.000 0.090 388 H C 1.166 176.597 175.328 0.172 0.000 0.740 388 H CA 1.777 57.800 56.048 -0.040 0.000 1.901 388 H CB -1.543 28.217 29.762 -0.005 0.000 2.257 388 H HN 0.484 8.764 8.280 -0.000 0.000 0.961 389 N N 3.460 122.383 118.700 0.372 0.000 2.235 389 N HA 0.024 4.762 4.740 -0.003 0.000 0.209 389 N C -0.766 174.887 175.510 0.239 0.000 1.122 389 N CA 0.153 53.393 53.050 0.316 0.000 0.845 389 N CB 0.044 38.674 38.487 0.239 0.000 1.004 389 N HN 0.262 8.642 8.380 -0.000 0.000 0.499 390 D N 0.625 121.184 120.400 0.265 0.000 2.423 390 D HA 0.078 4.716 4.640 -0.003 0.000 0.238 390 D C -0.152 176.186 176.300 0.063 0.000 1.142 390 D CA -0.033 54.051 54.000 0.140 0.000 0.884 390 D CB 1.674 42.541 40.800 0.112 0.000 1.199 390 D HN -0.128 8.242 8.370 -0.000 0.000 0.438 391 V N 3.079 123.004 119.914 0.017 0.000 2.432 391 V HA 0.359 4.477 4.120 -0.003 0.000 0.271 391 V C 0.484 176.531 176.094 -0.077 0.000 1.046 391 V CA -0.244 62.056 62.300 0.000 0.000 0.945 391 V CB 0.718 32.558 31.823 0.028 0.000 0.992 391 V HN 0.414 8.604 8.190 -0.000 0.000 0.471 392 V N 2.541 122.392 119.914 -0.105 0.000 3.156 392 V HA 0.740 4.858 4.120 -0.003 0.000 0.310 392 V C -0.192 175.860 176.094 -0.070 0.000 1.234 392 V CA -0.650 61.533 62.300 -0.196 0.000 1.065 392 V CB 2.401 33.895 31.823 -0.548 0.000 1.088 392 V HN 0.616 8.806 8.190 -0.000 0.000 0.451 393 T N 1.477 115.936 114.554 -0.159 0.000 3.585 393 T HA 0.351 4.699 4.350 -0.003 0.000 0.252 393 T C -1.019 173.604 174.700 -0.128 0.000 1.382 393 T CA 0.140 62.019 62.100 -0.369 0.000 1.584 393 T CB -0.681 67.778 68.868 -0.680 0.000 0.892 393 T HN 0.702 8.942 8.240 -0.000 0.000 0.671 394 Y N 1.172 121.475 120.300 0.006 0.000 2.320 394 Y HA 0.484 5.032 4.550 -0.003 0.000 0.334 394 Y C 1.052 177.080 175.900 0.213 0.000 1.055 394 Y CA 0.269 58.424 58.100 0.091 0.000 1.143 394 Y CB 0.890 39.431 38.460 0.134 0.000 1.193 394 Y HN 0.622 8.902 8.280 -0.000 0.000 0.477 395 G N 3.809 112.348 108.800 -0.436 0.000 2.246 395 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.273 395 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.273 395 G C 0.040 174.993 174.900 0.088 0.000 1.055 395 G CA 0.016 45.014 45.100 -0.170 0.000 0.851 395 G HN 1.158 9.448 8.290 -0.000 0.000 0.500 396 A N -0.333 122.534 122.820 0.080 0.000 2.511 396 A HA 0.615 4.933 4.320 -0.003 0.000 0.242 396 A C 0.608 178.282 177.584 0.149 0.000 1.069 396 A CA 1.187 53.349 52.037 0.208 0.000 0.763 396 A CB 0.254 19.324 19.000 0.117 0.000 1.001 396 A HN 1.452 9.602 8.150 -0.000 0.000 0.498 397 Q N 0.491 120.409 119.800 0.197 0.000 2.626 397 Q HA 0.662 5.000 4.340 -0.003 0.000 0.300 397 Q C -1.105 174.979 176.000 0.140 0.000 0.988 397 Q CA -0.962 54.924 55.803 0.140 0.000 0.761 397 Q CB 1.223 30.041 28.738 0.134 0.000 1.494 397 Q HN 0.402 8.672 8.270 -0.000 0.000 0.439 398 T N 1.353 115.967 114.554 0.100 0.000 2.795 398 T HA 0.542 4.890 4.350 -0.003 0.000 0.282 398 T C -0.585 174.159 174.700 0.074 0.000 0.980 398 T CA -0.587 61.562 62.100 0.082 0.000 1.012 398 T CB 1.086 69.988 68.868 0.057 0.000 0.936 398 T HN 0.508 8.748 8.240 -0.000 0.000 0.457 399 V N 0.595 120.546 119.914 0.060 0.000 2.531 399 V HA 0.936 5.054 4.120 -0.003 0.000 0.301 399 V C -0.242 175.843 176.094 -0.015 0.000 1.034 399 V CA -1.420 60.906 62.300 0.044 0.000 0.865 399 V CB 1.248 33.122 31.823 0.084 0.000 0.995 399 V HN 0.976 9.166 8.190 -0.000 0.000 0.424 400 A N 6.244 129.060 122.820 -0.007 0.000 2.252 400 A HA 0.865 5.183 4.320 -0.003 0.000 0.309 400 A C -0.396 177.171 177.584 -0.027 0.000 1.285 400 A CA -0.465 51.573 52.037 0.002 0.000 0.900 400 A CB 0.041 19.069 19.000 0.047 0.000 1.157 400 A HN 0.925 9.075 8.150 -0.000 0.000 0.536 401 I N 2.340 122.797 120.570 -0.188 0.000 2.433 401 I HA 0.430 4.598 4.170 -0.003 0.000 0.292 401 I C 0.874 176.672 176.117 -0.533 0.000 1.001 401 I CA -0.484 60.551 61.300 -0.443 0.000 1.119 401 I CB 2.226 39.719 38.000 -0.844 0.000 1.289 401 I HN 0.677 8.887 8.210 -0.000 0.000 0.438 402 G N 7.407 115.756 108.800 -0.752 0.000 2.356 402 G HA2 0.560 4.518 3.960 -0.003 0.000 0.300 402 G HA3 0.560 4.518 3.960 -0.003 0.000 0.300 402 G C -0.480 173.991 174.900 -0.714 0.000 1.107 402 G CA -0.395 43.969 45.100 -1.226 0.000 0.960 402 G HN 0.435 8.725 8.290 -0.000 0.000 0.418 403 L N 2.809 123.669 121.223 -0.605 0.000 2.295 403 L HA 0.673 5.011 4.340 -0.003 0.000 0.285 403 L C 0.475 177.177 176.870 -0.281 0.000 1.035 403 L CA -0.560 53.990 54.840 -0.482 0.000 0.806 403 L CB 1.588 43.254 42.059 -0.654 0.000 1.214 403 L HN 0.679 8.909 8.230 -0.000 0.000 0.426 404 S N 0.582 116.194 115.700 -0.147 0.000 2.688 404 S HA 0.536 5.004 4.470 -0.003 0.000 0.275 404 S C -0.385 174.215 174.600 -0.000 0.000 1.175 404 S CA -0.705 57.449 58.200 -0.077 0.000 0.818 404 S CB 2.033 65.166 63.200 -0.111 0.000 1.157 404 S HN 0.354 8.664 8.310 -0.000 0.000 0.482 405 S N -0.116 115.580 115.700 -0.006 0.000 2.740 405 S HA 0.626 5.094 4.470 -0.003 0.000 0.244 405 S C 0.927 175.524 174.600 -0.006 0.000 1.101 405 S CA -0.075 58.129 58.200 0.006 0.000 1.123 405 S CB 0.123 63.332 63.200 0.015 0.000 1.012 405 S HN 1.799 10.109 8.310 -0.000 0.000 0.491 406 G N 0.788 109.575 108.800 -0.022 0.000 2.339 406 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.209 406 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.209 406 G C 0.450 175.337 174.900 -0.022 0.000 1.015 406 G CA -0.188 44.900 45.100 -0.020 0.000 0.635 406 G HN 0.821 9.111 8.290 -0.000 0.000 0.499 407 G N -0.331 108.455 108.800 -0.023 0.000 2.606 407 G HA2 0.520 4.478 3.960 -0.003 0.000 0.262 407 G HA3 0.520 4.478 3.960 -0.003 0.000 0.262 407 G C 0.082 174.965 174.900 -0.028 0.000 1.394 407 G CA 0.573 45.662 45.100 -0.019 0.000 1.044 407 G HN 0.621 8.911 8.290 -0.000 0.000 0.553 408 T N 2.791 117.334 114.554 -0.017 0.000 2.793 408 T HA 0.303 4.651 4.350 -0.003 0.000 0.289 408 T C -2.010 172.668 174.700 -0.036 0.000 0.956 408 T CA -0.180 61.914 62.100 -0.010 0.000 1.177 408 T CB 0.698 69.571 68.868 0.008 0.000 0.897 408 T HN 0.168 8.408 8.240 -0.000 0.000 0.533 409 P HA 0.142 4.562 4.420 -0.000 0.000 0.269 409 P C -0.414 176.788 177.300 -0.162 0.000 1.209 409 P CA -0.356 62.618 63.100 -0.209 0.000 0.776 409 P CB 0.483 31.938 31.700 -0.408 0.000 0.876 410 Q N 2.021 121.689 119.800 -0.219 0.000 2.314 410 Q HA 0.264 4.602 4.340 -0.003 0.000 0.259 410 Q C -1.192 174.662 176.000 -0.243 0.000 0.951 410 Q CA -0.631 55.096 55.803 -0.126 0.000 0.909 410 Q CB 0.398 29.083 28.738 -0.090 0.000 1.236 410 Q HN 0.369 8.639 8.270 -0.000 0.000 0.444 411 Y N 3.446 123.680 120.300 -0.111 0.000 2.365 411 Y HA 0.228 4.776 4.550 -0.003 0.000 0.340 411 Y C 0.127 175.952 175.900 -0.125 0.000 1.016 411 Y CA -0.374 57.647 58.100 -0.133 0.000 1.196 411 Y CB 0.766 39.160 38.460 -0.110 0.000 1.167 411 Y HN 0.425 8.705 8.280 -0.000 0.000 0.509 412 M N 2.113 121.669 119.600 -0.074 0.000 2.268 412 M HA 0.302 4.780 4.480 -0.003 0.000 0.344 412 M C -0.272 175.991 176.300 -0.062 0.000 1.106 412 M CA -0.818 54.433 55.300 -0.081 0.000 1.010 412 M CB 1.468 33.979 32.600 -0.148 0.000 1.649 412 M HN 0.406 8.696 8.290 -0.000 0.000 0.443 413 S N 3.728 119.411 115.700 -0.027 0.000 2.411 413 S HA 0.309 4.777 4.470 -0.003 0.000 0.304 413 S C 0.263 174.855 174.600 -0.014 0.000 1.098 413 S CA -0.597 57.595 58.200 -0.014 0.000 1.068 413 S CB 0.234 63.437 63.200 0.005 0.000 1.032 413 S HN 0.408 8.718 8.310 -0.000 0.000 0.511 414 K N 2.186 122.567 120.400 -0.032 0.000 2.132 414 K HA 0.364 4.682 4.320 -0.003 0.000 0.241 414 K C -0.231 176.394 176.600 0.042 0.000 1.000 414 K CA -0.958 55.323 56.287 -0.011 0.000 0.911 414 K CB 0.566 33.028 32.500 -0.064 0.000 1.093 414 K HN 0.286 8.536 8.250 -0.000 0.000 0.460 415 N N 1.632 120.378 118.700 0.077 0.000 2.407 415 N HA 0.304 5.042 4.740 -0.003 0.000 0.277 415 N C -1.764 173.813 175.510 0.112 0.000 0.995 415 N CA -0.471 52.677 53.050 0.162 0.000 0.903 415 N CB 0.688 39.338 38.487 0.271 0.000 1.218 415 N HN 0.493 8.873 8.380 -0.000 0.000 0.487 416 L N 3.984 125.305 121.223 0.164 0.000 2.346 416 L HA 0.839 5.177 4.340 -0.003 0.000 0.276 416 L C -1.530 175.502 176.870 0.270 0.000 1.006 416 L CA -0.702 54.189 54.840 0.086 0.000 0.817 416 L CB 0.848 42.995 42.059 0.147 0.000 1.272 416 L HN 0.726 8.956 8.230 -0.000 0.000 0.421 417 W N 3.132 124.510 121.300 0.130 0.000 3.118 417 W HA 0.659 5.317 4.660 -0.004 0.000 0.328 417 W C -1.936 174.672 176.519 0.149 0.000 1.239 417 W CA -1.241 56.182 57.345 0.130 0.000 1.176 417 W CB 0.436 29.948 29.460 0.088 0.000 1.433 417 W HN 0.185 8.365 8.180 -0.000 0.000 0.562 418 V N 2.434 122.635 119.914 0.479 0.000 2.446 418 V HA 0.023 4.141 4.120 -0.003 0.000 0.276 418 V C 0.664 177.009 176.094 0.418 0.000 1.030 418 V CA 0.678 63.200 62.300 0.369 0.000 1.033 418 V CB 0.743 32.813 31.823 0.411 0.000 0.993 418 V HN 0.893 9.083 8.190 -0.000 0.000 0.477 419 E N 3.830 124.193 120.200 0.273 0.000 2.207 419 E HA 0.159 4.507 4.350 -0.003 0.000 0.197 419 E C 0.672 177.359 176.600 0.146 0.000 0.914 419 E CA 0.156 56.718 56.400 0.270 0.000 0.914 419 E CB 0.566 30.394 29.700 0.212 0.000 0.893 419 E HN 0.745 9.105 8.360 -0.000 0.000 0.479 420 Q N -0.577 119.294 119.800 0.117 0.000 2.386 420 Q HA 0.241 4.579 4.340 -0.003 0.000 0.274 420 Q C -2.220 173.866 176.000 0.143 0.000 1.011 420 Q CA -0.700 55.185 55.803 0.137 0.000 0.867 420 Q CB 1.233 30.021 28.738 0.083 0.000 1.409 420 Q HN 0.242 8.512 8.270 -0.000 0.000 0.395 421 W N 3.479 124.780 121.300 0.001 0.000 2.478 421 W HA 0.547 5.205 4.660 -0.003 0.000 0.318 421 W C -1.095 175.419 176.519 -0.008 0.000 1.062 421 W CA -0.231 57.089 57.345 -0.043 0.000 1.210 421 W CB 1.583 30.995 29.460 -0.080 0.000 1.325 421 W HN 0.623 8.803 8.180 -0.000 0.000 0.496 422 Q N 5.053 124.560 119.800 -0.489 0.000 2.296 422 Q HA 0.195 4.533 4.340 -0.003 0.000 0.254 422 Q C -0.732 174.817 176.000 -0.751 0.000 0.936 422 Q CA -0.292 55.266 55.803 -0.409 0.000 0.834 422 Q CB 1.126 29.753 28.738 -0.186 0.000 1.340 422 Q HN 0.567 8.837 8.270 -0.000 0.000 0.428 423 D N 3.936 123.900 120.400 -0.728 0.000 2.686 423 D HA -0.220 4.418 4.640 -0.003 0.000 0.235 423 D C 0.628 176.525 176.300 -0.672 0.000 1.160 423 D CA 2.024 55.705 54.000 -0.530 0.000 0.645 423 D CB -1.127 39.520 40.800 -0.255 0.000 1.039 423 D HN 1.222 9.592 8.370 -0.000 0.000 0.423 424 G N -2.132 105.879 108.800 -1.314 0.000 2.159 424 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.256 424 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.256 424 G C 0.304 174.858 174.900 -0.577 0.000 0.977 424 G CA 0.256 44.989 45.100 -0.612 0.000 0.652 424 G HN 0.602 8.892 8.290 -0.000 0.000 0.531 425 V N 1.145 120.555 119.914 -0.841 0.000 2.384 425 V HA 0.660 4.778 4.120 -0.003 0.000 0.287 425 V C 0.177 175.906 176.094 -0.607 0.000 1.020 425 V CA -0.833 61.103 62.300 -0.605 0.000 0.850 425 V CB 1.634 33.210 31.823 -0.413 0.000 0.987 425 V HN 0.396 8.586 8.190 -0.000 0.000 0.436 426 L N 6.177 127.096 121.223 -0.507 0.000 2.265 426 L HA 0.544 4.882 4.340 -0.003 0.000 0.288 426 L C 0.143 176.880 176.870 -0.221 0.000 1.058 426 L CA 0.102 54.806 54.840 -0.228 0.000 0.809 426 L CB 0.843 42.849 42.059 -0.089 0.000 1.179 426 L HN 0.672 8.902 8.230 -0.000 0.000 0.429 427 R N 5.928 126.352 120.500 -0.127 0.000 2.246 427 R HA 0.533 4.871 4.340 -0.003 0.000 0.332 427 R C -1.498 174.760 176.300 -0.070 0.000 0.974 427 R CA -0.557 55.469 56.100 -0.122 0.000 0.837 427 R CB 0.503 30.732 30.300 -0.118 0.000 1.145 427 R HN 0.718 8.988 8.270 -0.000 0.000 0.467 428 L N 3.847 125.021 121.223 -0.081 0.000 2.312 428 L HA 0.503 4.841 4.340 -0.003 0.000 0.281 428 L C 0.293 177.044 176.870 -0.199 0.000 1.070 428 L CA -1.006 53.789 54.840 -0.074 0.000 0.805 428 L CB 1.212 43.279 42.059 0.013 0.000 1.174 428 L HN 0.441 8.671 8.230 -0.000 0.000 0.434 429 R N 2.058 122.290 120.500 -0.447 0.000 2.357 429 R HA 0.551 4.889 4.340 -0.003 0.000 0.296 429 R C -1.339 174.591 176.300 -0.616 0.000 1.052 429 R CA -0.292 55.394 56.100 -0.689 0.000 0.988 429 R CB 1.158 30.646 30.300 -1.354 0.000 1.025 429 R HN 0.411 8.681 8.270 -0.000 0.000 0.469 430 V N 5.631 125.354 119.914 -0.319 0.000 2.419 430 V HA 0.405 4.523 4.120 -0.003 0.000 0.287 430 V C -0.656 175.401 176.094 -0.063 0.000 1.017 430 V CA -0.607 61.635 62.300 -0.097 0.000 0.844 430 V CB 0.912 32.877 31.823 0.236 0.000 1.011 430 V HN 0.973 9.163 8.190 -0.000 0.000 0.429 431 E N 3.385 123.530 120.200 -0.092 0.000 2.454 431 E HA 0.825 5.173 4.350 -0.003 0.000 0.279 431 E C -0.001 176.631 176.600 0.053 0.000 1.029 431 E CA -0.478 55.922 56.400 -0.000 0.000 0.831 431 E CB 2.243 31.945 29.700 0.002 0.000 1.405 431 E HN 1.267 9.627 8.360 -0.000 0.000 0.463 432 G N -1.049 107.792 108.800 0.069 0.000 2.829 432 G HA2 0.219 4.177 3.960 -0.003 0.000 0.628 432 G HA3 0.219 4.177 3.960 -0.003 0.000 0.628 432 G C 0.768 175.692 174.900 0.040 0.000 1.412 432 G CA 0.477 45.620 45.100 0.071 0.000 0.864 432 G HN 1.912 10.202 8.290 -0.000 0.000 0.544 433 G N -1.287 107.534 108.800 0.035 0.000 2.176 433 G HA2 0.446 4.404 3.960 -0.003 0.000 0.253 433 G HA3 0.446 4.404 3.960 -0.003 0.000 0.253 433 G C 1.683 176.585 174.900 0.003 0.000 0.979 433 G CA 0.730 45.838 45.100 0.013 0.000 0.641 433 G HN 3.318 11.608 8.290 -0.000 0.000 0.530 434 G N -1.454 107.354 108.800 0.013 0.000 2.750 434 G HA2 0.343 4.301 3.960 -0.003 0.000 0.228 434 G HA3 0.343 4.301 3.960 -0.003 0.000 0.228 434 G C 0.014 174.914 174.900 0.000 0.000 1.367 434 G CA 1.000 46.107 45.100 0.013 0.000 0.871 434 G HN 2.252 10.542 8.290 -0.000 0.000 0.560 435 S N -1.787 113.918 115.700 0.008 0.000 2.643 435 S HA 0.816 5.284 4.470 -0.003 0.000 0.270 435 S C -0.513 174.099 174.600 0.020 0.000 1.166 435 S CA 0.205 58.409 58.200 0.007 0.000 0.815 435 S CB 1.282 64.520 63.200 0.065 0.000 1.139 435 S HN 1.967 10.277 8.310 -0.000 0.000 0.472 436 I N -0.884 119.710 120.570 0.041 0.000 3.174 436 I HA 0.617 4.785 4.170 -0.003 0.000 0.313 436 I C -0.375 175.853 176.117 0.185 0.000 1.155 436 I CA -0.957 60.385 61.300 0.070 0.000 0.977 436 I CB 1.648 39.658 38.000 0.018 0.000 1.248 436 I HN 0.427 8.637 8.210 -0.000 0.000 0.453 437 T N 3.520 118.143 114.554 0.116 0.000 2.829 437 T HA 0.274 4.622 4.350 -0.003 0.000 0.293 437 T C -0.411 174.374 174.700 0.141 0.000 0.970 437 T CA 0.406 62.562 62.100 0.092 0.000 1.168 437 T CB -0.673 68.218 68.868 0.038 0.000 0.911 437 T HN 0.829 9.069 8.240 -0.000 0.000 0.535 438 H N -0.173 118.893 119.070 -0.007 0.000 3.003 438 H HA 0.424 4.978 4.556 -0.003 0.000 0.327 438 H C -0.074 175.257 175.328 0.005 0.000 1.353 438 H CA -0.733 55.302 56.048 -0.021 0.000 1.142 438 H CB 0.752 30.481 29.762 -0.056 0.000 1.864 438 H HN 0.481 8.761 8.280 -0.000 0.000 0.529 439 S N 0.945 116.655 115.700 0.017 0.000 2.549 439 S HA 0.243 4.711 4.470 -0.003 0.000 0.225 439 S C -0.019 174.633 174.600 0.088 0.000 1.039 439 S CA -0.371 57.835 58.200 0.011 0.000 0.942 439 S CB 0.306 63.529 63.200 0.039 0.000 0.881 439 S HN 0.604 8.914 8.310 -0.000 0.000 0.503 440 N N 1.665 120.413 118.700 0.080 0.000 2.229 440 N HA 0.502 5.240 4.740 -0.003 0.000 0.298 440 N C -1.671 173.794 175.510 -0.075 0.000 1.114 440 N CA -0.237 52.761 53.050 -0.087 0.000 0.776 440 N CB 2.392 40.775 38.487 -0.172 0.000 1.501 440 N HN 0.393 8.773 8.380 -0.000 0.000 0.474 441 S N -0.255 115.329 115.700 -0.192 0.000 2.521 441 S HA 0.406 4.874 4.470 -0.003 0.000 0.295 441 S C -0.670 173.818 174.600 -0.187 0.000 1.098 441 S CA -0.910 57.160 58.200 -0.218 0.000 0.999 441 S CB 2.454 65.608 63.200 -0.077 0.000 1.034 441 S HN 0.526 8.836 8.310 -0.000 0.000 0.483 442 K N 2.718 122.941 120.400 -0.294 0.000 2.389 442 K HA 0.347 4.665 4.320 -0.003 0.000 0.261 442 K C -1.676 174.787 176.600 -0.227 0.000 1.014 442 K CA -0.527 55.646 56.287 -0.189 0.000 0.920 442 K CB 0.537 32.925 32.500 -0.186 0.000 1.149 442 K HN 0.712 8.962 8.250 -0.000 0.000 0.444 443 W N 5.652 126.703 121.300 -0.416 0.000 2.376 443 W HA 0.298 4.957 4.660 -0.003 0.000 0.322 443 W C -1.920 174.390 176.519 -0.348 0.000 1.160 443 W CA -1.894 55.145 57.345 -0.510 0.000 1.218 443 W CB 0.759 29.507 29.460 -1.188 0.000 1.205 443 W HN 0.477 8.657 8.180 -0.000 0.000 0.559 444 P HA 0.278 4.698 4.420 -0.000 0.000 0.276 444 P C -0.599 176.768 177.300 0.112 0.000 1.252 444 P CA -0.420 62.717 63.100 0.062 0.000 0.802 444 P CB 0.688 32.429 31.700 0.068 0.000 1.035 445 A N 2.467 125.365 122.820 0.130 0.000 2.540 445 A HA 0.342 4.660 4.320 -0.003 0.000 0.239 445 A C 0.294 177.993 177.584 0.191 0.000 1.061 445 A CA 0.463 52.608 52.037 0.180 0.000 0.758 445 A CB -0.783 18.308 19.000 0.153 0.000 0.991 445 A HN 0.524 8.674 8.150 -0.000 0.000 0.502 446 M N 2.052 121.798 119.600 0.244 0.000 2.224 446 M HA 0.239 4.717 4.480 -0.003 0.000 0.281 446 M C -0.720 175.734 176.300 0.256 0.000 1.025 446 M CA -0.096 55.352 55.300 0.246 0.000 0.954 446 M CB 2.546 35.326 32.600 0.299 0.000 1.639 446 M HN 0.609 8.899 8.290 -0.000 0.000 0.461 447 T N 2.959 117.650 114.554 0.228 0.000 2.743 447 T HA 0.498 4.846 4.350 -0.003 0.000 0.293 447 T C -0.321 174.542 174.700 0.272 0.000 0.945 447 T CA -0.369 61.881 62.100 0.249 0.000 1.030 447 T CB 0.796 69.793 68.868 0.216 0.000 0.912 447 T HN 0.363 8.603 8.240 -0.000 0.000 0.483 448 V N 3.970 124.067 119.914 0.304 0.000 2.435 448 V HA 0.610 4.728 4.120 -0.003 0.000 0.290 448 V C -0.031 176.261 176.094 0.330 0.000 1.030 448 V CA -0.560 61.944 62.300 0.340 0.000 0.881 448 V CB 1.773 33.813 31.823 0.363 0.000 0.983 448 V HN 0.972 9.162 8.190 -0.000 0.000 0.445 449 S N 3.839 119.759 115.700 0.367 0.000 2.569 449 S HA 0.943 5.411 4.470 -0.003 0.000 0.280 449 S C -1.323 173.543 174.600 0.444 0.000 1.111 449 S CA -0.732 57.586 58.200 0.197 0.000 0.887 449 S CB 2.035 65.327 63.200 0.154 0.000 1.095 449 S HN 0.814 9.124 8.310 -0.000 0.000 0.476 450 Y N -2.126 118.242 120.300 0.115 0.000 2.702 450 Y HA 0.626 5.174 4.550 -0.003 0.000 0.336 450 Y C -3.616 172.181 175.900 -0.172 0.000 1.203 450 Y CA -2.612 55.438 58.100 -0.083 0.000 1.072 450 Y CB -0.165 38.180 38.460 -0.192 0.000 1.327 450 Y HN 0.351 8.631 8.280 -0.000 0.000 0.456 451 P HA 0.213 4.633 4.420 -0.000 0.000 0.268 451 P C -0.855 176.238 177.300 -0.344 0.000 1.204 451 P CA -0.065 62.823 63.100 -0.352 0.000 0.768 451 P CB 0.705 32.221 31.700 -0.308 0.000 0.842 452 R N 2.540 122.849 120.500 -0.318 0.000 2.474 452 R HA 0.429 4.767 4.340 -0.003 0.000 0.295 452 R C -0.035 176.155 176.300 -0.183 0.000 0.980 452 R CA -0.525 55.412 56.100 -0.273 0.000 0.934 452 R CB 0.740 30.892 30.300 -0.247 0.000 1.101 452 R HN 0.575 8.845 8.270 -0.000 0.000 0.469 453 S N 3.745 119.274 115.700 -0.285 0.000 2.568 453 S HA 0.217 4.685 4.470 -0.003 0.000 0.282 453 S C -0.107 174.455 174.600 -0.063 0.000 1.338 453 S CA -0.477 57.543 58.200 -0.299 0.000 1.045 453 S CB 0.182 63.143 63.200 -0.399 0.000 0.873 453 S HN 0.476 8.786 8.310 -0.000 0.000 0.516 454 F N 0.000 119.888 119.950 -0.103 0.000 2.286 454 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 454 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 454 F CB 0.000 39.000 39.000 -0.001 0.000 1.145 454 F HN 0.000 8.300 8.300 -0.000 0.000 0.574