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 3c5r_1_A DATA FIRST_RESID -2 DATA SEQUENCE PFTXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXNHR GETLLHIASI KGDIPSVEYL DATA SEQUENCE LQNGSDPNVK DHAGWTPLHE ACNHGHLKVV ELLLQHKALV NTTGYQNDSP DATA SEQUENCE LHDAAKNGHV DIVKLLLSYG ASRNAVNIFG LRPVDYTDDE SMKSLLLLP 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 -2 P HA 0.000 4.378 4.420 -0.071 0.000 0.216 -2 P C 0.000 177.170 177.300 -0.217 0.000 1.155 -2 P CA 0.000 63.012 63.100 -0.147 0.000 0.800 -2 P CB 0.000 31.507 31.700 -0.322 0.000 0.726 -1 F N 2.601 122.571 119.950 0.033 0.000 2.438 -1 F HA 0.098 4.641 4.527 0.027 0.000 0.360 -1 F C -0.763 175.050 175.800 0.022 0.000 1.118 -1 F CA -0.197 57.820 58.000 0.027 0.000 1.164 -1 F CB 0.255 39.269 39.000 0.024 0.000 1.131 -1 F HN -0.248 8.238 8.300 0.309 0.000 0.527 426 H N -2.620 116.419 119.070 -0.052 0.000 2.518 426 H HA -0.120 4.465 4.556 0.047 0.000 0.292 426 H C 0.204 175.494 175.328 -0.063 0.000 1.068 426 H CA 1.935 57.977 56.048 -0.010 0.000 1.275 426 H CB -0.179 29.589 29.762 0.011 0.000 1.375 426 H HN 0.342 9.206 8.280 0.974 0.000 0.563 427 R N -2.070 118.111 120.500 -0.532 0.000 2.334 427 R HA 0.178 4.333 4.340 -0.307 0.000 0.216 427 R C -0.167 175.621 176.300 -0.853 0.000 0.905 427 R CA -0.206 55.569 56.100 -0.541 0.000 1.064 427 R CB 0.790 30.790 30.300 -0.500 0.000 1.046 427 R HN -0.183 7.970 8.270 -0.606 -0.247 0.508 428 G N -1.079 107.149 108.800 -0.953 0.000 2.143 428 G HA2 -0.472 3.156 3.960 -0.554 0.000 0.248 428 G HA3 -0.472 2.842 3.960 -1.076 0.000 0.248 428 G C -0.780 173.836 174.900 -0.473 0.000 0.991 428 G CA 0.151 44.764 45.100 -0.811 0.000 0.689 428 G HN 0.549 8.310 8.290 -0.644 0.142 0.522 429 E N 1.157 121.093 120.200 -0.439 0.000 2.229 429 E HA 0.124 3.933 4.350 -0.902 0.000 0.283 429 E C -0.278 176.272 176.600 -0.083 0.000 1.030 429 E CA -0.560 55.586 56.400 -0.423 0.000 0.836 429 E CB 1.016 30.516 29.700 -0.334 0.000 1.068 429 E HN -0.511 7.844 8.360 -0.413 -0.242 0.401 430 T N 0.869 115.546 114.554 0.206 0.000 2.816 430 T HA 0.295 4.892 4.350 0.142 -0.162 0.282 430 T C 1.233 176.024 174.700 0.153 0.000 0.993 430 T CA -1.928 60.301 62.100 0.215 0.000 0.994 430 T CB 1.904 70.927 68.868 0.258 0.000 1.025 430 T HN 0.425 9.077 8.240 0.686 0.000 0.529 431 L N 1.670 122.951 121.223 0.097 0.000 2.081 431 L HA -0.233 4.128 4.340 0.035 0.000 0.212 431 L C 1.206 178.100 176.870 0.040 0.000 1.080 431 L CA 3.477 58.348 54.840 0.052 0.000 0.754 431 L CB -0.412 41.668 42.059 0.035 0.000 0.893 431 L HN 0.871 9.163 8.230 0.102 0.000 0.433 432 L N -2.053 119.193 121.223 0.037 0.000 2.017 432 L HA -0.442 3.885 4.340 -0.022 0.000 0.208 432 L C 1.503 178.360 176.870 -0.022 0.000 1.073 432 L CA 3.394 58.222 54.840 -0.020 0.000 0.745 432 L CB -0.499 41.518 42.059 -0.069 0.000 0.894 432 L HN -0.101 8.160 8.230 0.054 0.002 0.432 433 H N -0.574 118.497 119.070 0.003 0.000 2.289 433 H HA -0.436 4.140 4.556 0.033 0.000 0.296 433 H C 2.356 177.663 175.328 -0.036 0.000 1.091 433 H CA 4.969 61.017 56.048 0.000 0.000 1.274 433 H CB 0.041 29.793 29.762 -0.016 0.000 1.364 433 H HN -0.585 7.775 8.280 0.134 0.000 0.490 434 I N -1.168 119.458 120.570 0.093 0.000 2.179 434 I HA -0.570 3.581 4.170 -0.032 0.000 0.242 434 I C 1.816 177.910 176.117 -0.039 0.000 1.088 434 I CA 3.916 65.215 61.300 -0.002 0.000 1.357 434 I CB -0.220 37.772 38.000 -0.013 0.000 1.051 434 I HN -0.227 8.054 8.210 0.119 0.000 0.409 435 A N -1.263 121.538 122.820 -0.032 0.000 2.019 435 A HA -0.320 3.950 4.320 -0.083 0.000 0.219 435 A C 1.974 179.511 177.584 -0.079 0.000 1.164 435 A CA 3.232 55.231 52.037 -0.063 0.000 0.644 435 A CB -1.004 17.966 19.000 -0.050 0.000 0.805 435 A HN 0.432 8.575 8.150 -0.011 0.000 0.449 436 S N -0.700 114.979 115.700 -0.035 0.000 2.395 436 S HA -0.243 4.219 4.470 -0.014 0.000 0.225 436 S C 1.980 176.609 174.600 0.048 0.000 1.027 436 S CA 4.366 62.571 58.200 0.007 0.000 0.965 436 S CB 0.069 63.291 63.200 0.037 0.000 0.812 436 S HN -0.393 7.771 8.310 -0.012 0.138 0.482 437 I N 2.467 123.020 120.570 -0.028 0.000 2.163 437 I HA -0.492 3.533 4.170 -0.241 0.000 0.243 437 I C 1.810 177.798 176.117 -0.216 0.000 1.085 437 I CA 4.103 65.275 61.300 -0.214 0.000 1.347 437 I CB -0.131 37.703 38.000 -0.276 0.000 1.044 437 I HN 0.306 8.504 8.210 -0.021 0.000 0.408 438 K N -3.227 117.060 120.400 -0.190 0.000 2.296 438 K HA -0.173 4.049 4.320 -0.162 0.000 0.200 438 K C 0.769 177.088 176.600 -0.469 0.000 1.048 438 K CA 1.123 57.280 56.287 -0.216 0.000 0.966 438 K CB 0.428 32.833 32.500 -0.160 0.000 0.754 438 K HN -0.388 7.769 8.250 -0.154 0.000 0.466 439 G N -0.447 107.944 108.800 -0.683 0.000 2.198 439 G HA2 -0.329 3.191 3.960 -0.733 0.000 0.257 439 G HA3 -0.329 2.509 3.960 -1.870 0.000 0.257 439 G C -0.953 173.699 174.900 -0.414 0.000 1.042 439 G CA 0.105 44.612 45.100 -0.989 0.000 0.791 439 G HN -0.472 7.438 8.290 -0.382 0.152 0.502 440 D N 0.020 120.269 120.400 -0.252 0.000 2.435 440 D HA 0.140 4.694 4.640 -0.144 0.000 0.230 440 D C 0.526 176.763 176.300 -0.105 0.000 1.215 440 D CA -1.780 52.129 54.000 -0.151 0.000 0.947 440 D CB -0.445 40.285 40.800 -0.117 0.000 1.048 440 D HN -0.165 8.068 8.370 -0.229 0.000 0.512 441 I N 5.615 126.131 120.570 -0.091 0.000 2.127 441 I HA -0.359 3.779 4.170 -0.053 0.000 0.241 441 I C -1.035 175.065 176.117 -0.028 0.000 1.075 441 I CA 5.660 66.928 61.300 -0.052 0.000 1.334 441 I CB -2.177 35.802 38.000 -0.035 0.000 1.040 441 I HN -0.429 7.721 8.210 -0.100 0.000 0.405 442 P HA -0.207 4.222 4.420 0.016 0.000 0.216 442 P C 2.096 179.402 177.300 0.010 0.000 1.153 442 P CA 3.440 66.536 63.100 -0.006 0.000 0.858 442 P CB -0.443 31.241 31.700 -0.027 0.000 0.789 443 S N -0.716 114.972 115.700 -0.020 0.000 2.348 443 S HA -0.336 4.133 4.470 -0.001 0.000 0.221 443 S C 2.188 176.798 174.600 0.016 0.000 1.033 443 S CA 3.980 62.175 58.200 -0.009 0.000 1.010 443 S CB -0.220 62.956 63.200 -0.041 0.000 0.891 443 S HN -0.660 7.889 8.310 -0.043 -0.265 0.442 444 V N 2.617 122.518 119.914 -0.022 0.000 2.287 444 V HA -0.615 3.476 4.120 -0.048 0.000 0.248 444 V C 1.336 177.395 176.094 -0.058 0.000 1.053 444 V CA 5.117 67.390 62.300 -0.045 0.000 1.027 444 V CB -0.172 31.617 31.823 -0.055 0.000 0.646 444 V HN 0.084 8.251 8.190 -0.038 0.000 0.447 445 E N -0.028 120.156 120.200 -0.026 0.000 2.058 445 E HA -0.418 3.884 4.350 -0.080 0.000 0.194 445 E C 2.043 178.633 176.600 -0.016 0.000 0.997 445 E CA 3.505 59.889 56.400 -0.027 0.000 0.801 445 E CB -0.082 29.631 29.700 0.023 0.000 0.746 445 E HN 0.178 8.425 8.360 -0.009 0.107 0.450 446 Y N 0.652 120.908 120.300 -0.073 0.000 2.200 446 Y HA -0.204 4.528 4.550 -0.044 -0.208 0.290 446 Y C 2.310 178.167 175.900 -0.073 0.000 1.137 446 Y CA 3.321 61.386 58.100 -0.058 0.000 1.163 446 Y CB 0.351 38.784 38.460 -0.045 0.000 0.988 446 Y HN -0.249 8.136 8.280 0.174 0.000 0.518 447 L N -1.730 119.545 121.223 0.086 0.000 2.012 447 L HA -0.447 3.915 4.340 0.037 0.000 0.210 447 L C 2.329 179.114 176.870 -0.142 0.000 1.073 447 L CA 3.536 58.372 54.840 -0.006 0.000 0.748 447 L CB -0.166 41.900 42.059 0.012 0.000 0.891 447 L HN 0.121 8.433 8.230 0.137 0.000 0.431 448 L N -2.200 118.881 121.223 -0.237 0.000 2.056 448 L HA -0.306 3.851 4.340 -0.305 0.000 0.207 448 L C 3.418 180.069 176.870 -0.366 0.000 1.078 448 L CA 2.595 57.166 54.840 -0.449 0.000 0.749 448 L CB -0.383 41.129 42.059 -0.912 0.000 0.901 448 L HN 0.144 8.246 8.230 -0.213 0.000 0.433 449 Q N -1.689 117.950 119.800 -0.268 0.000 2.226 449 Q HA -0.276 4.097 4.340 0.054 0.000 0.204 449 Q C 1.480 177.374 176.000 -0.176 0.000 0.975 449 Q CA 2.735 58.462 55.803 -0.128 0.000 0.866 449 Q CB 0.125 28.765 28.738 -0.164 0.000 0.915 449 Q HN 0.220 8.222 8.270 -0.267 0.108 0.440 450 N N -4.147 114.392 118.700 -0.268 0.000 2.230 450 N HA 0.055 4.671 4.740 -0.207 0.000 0.202 450 N C -0.438 175.003 175.510 -0.114 0.000 1.119 450 N CA 0.275 53.178 53.050 -0.244 0.000 0.851 450 N CB 1.080 39.323 38.487 -0.407 0.000 0.990 450 N HN -0.463 7.595 8.380 -0.293 0.146 0.497 451 G N -0.674 108.078 108.800 -0.079 0.000 2.154 451 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.186 451 G HA3 -0.339 3.609 3.960 -0.019 0.000 0.186 451 G C -0.838 174.054 174.900 -0.014 0.000 1.000 451 G CA -0.306 44.778 45.100 -0.026 0.000 0.664 451 G HN -0.532 7.537 8.290 -0.100 0.161 0.513 452 S N 1.540 117.219 115.700 -0.035 0.000 2.498 452 S HA -0.169 4.307 4.470 0.010 0.000 0.281 452 S C -0.117 174.474 174.600 -0.016 0.000 1.265 452 S CA 0.264 58.454 58.200 -0.017 0.000 1.071 452 S CB 0.401 63.585 63.200 -0.027 0.000 0.894 452 S HN -0.326 7.943 8.310 -0.067 0.000 0.491 453 D N 8.944 129.347 120.400 0.006 0.000 2.382 453 D HA 0.115 4.765 4.640 0.016 0.000 0.259 453 D C -0.629 175.667 176.300 -0.007 0.000 1.224 453 D CA -2.482 51.525 54.000 0.011 0.000 0.894 453 D CB 0.536 41.350 40.800 0.023 0.000 1.127 453 D HN 0.346 8.727 8.370 0.019 0.000 0.487 454 P HA 0.026 4.401 4.420 -0.075 0.000 0.245 454 P C -1.289 175.997 177.300 -0.023 0.000 1.212 454 P CA 0.425 63.502 63.100 -0.039 0.000 0.774 454 P CB 0.851 32.535 31.700 -0.027 0.000 0.999 455 N N 1.075 119.779 118.700 0.006 0.000 3.083 455 N HA 0.086 4.847 4.740 0.035 0.000 0.260 455 N C -1.746 173.791 175.510 0.046 0.000 1.163 455 N CA 0.138 53.205 53.050 0.029 0.000 1.060 455 N CB -0.458 38.047 38.487 0.031 0.000 1.345 455 N HN -0.523 8.064 8.380 0.011 -0.200 0.515 456 V N 1.852 121.802 119.914 0.059 0.000 2.817 456 V HA 0.392 4.575 4.120 0.106 0.000 0.303 456 V C -2.858 173.363 176.094 0.211 0.000 1.151 456 V CA -1.644 60.721 62.300 0.108 0.000 0.929 456 V CB 2.727 34.604 31.823 0.089 0.000 1.030 456 V HN -0.497 7.721 8.190 0.048 0.000 0.427 457 K N 6.411 126.950 120.400 0.231 0.000 2.207 457 K HA 0.649 5.426 4.320 0.378 -0.230 0.255 457 K C -0.621 176.100 176.600 0.201 0.000 0.941 457 K CA -1.746 54.699 56.287 0.264 0.000 0.825 457 K CB 1.918 34.514 32.500 0.160 0.000 1.119 457 K HN 0.097 8.451 8.250 0.173 0.000 0.430 458 D N 2.287 122.742 120.400 0.091 0.000 2.398 458 D HA 0.088 4.718 4.640 -0.248 -0.139 0.264 458 D C 1.827 178.153 176.300 0.042 0.000 1.263 458 D CA -1.468 52.434 54.000 -0.163 0.000 1.037 458 D CB 0.792 41.333 40.800 -0.431 0.000 1.101 458 D HN 0.070 8.570 8.370 0.217 0.000 0.551 459 H N -1.053 117.984 119.070 -0.056 0.000 2.387 459 H HA -0.344 4.210 4.556 -0.003 0.000 0.299 459 H C 0.888 176.231 175.328 0.025 0.000 1.090 459 H CA 2.085 58.122 56.048 -0.018 0.000 1.332 459 H CB 0.219 29.957 29.762 -0.040 0.000 1.386 459 H HN 0.442 8.426 8.280 -0.301 0.115 0.516 460 A N -3.411 119.506 122.820 0.163 0.000 2.066 460 A HA -0.092 4.322 4.320 0.156 0.000 0.218 460 A C -0.189 177.531 177.584 0.228 0.000 1.157 460 A CA 0.779 52.924 52.037 0.180 0.000 0.670 460 A CB 0.514 19.589 19.000 0.124 0.000 0.804 460 A HN -0.519 7.792 8.150 0.102 -0.100 0.453 461 G N -5.908 103.007 108.800 0.191 0.000 2.229 461 G HA2 -0.241 3.762 3.960 0.072 0.000 0.189 461 G HA3 -0.241 3.724 3.960 0.008 0.000 0.189 461 G C -0.731 174.173 174.900 0.006 0.000 1.000 461 G CA -0.661 44.482 45.100 0.072 0.000 0.663 461 G HN -0.389 8.031 8.290 0.196 -0.012 0.493 462 W N 1.799 123.077 121.300 -0.037 0.000 2.216 462 W HA -0.081 4.442 4.660 -0.229 0.000 0.326 462 W C -0.491 176.165 176.519 0.228 0.000 1.319 462 W CA 0.141 57.484 57.345 -0.003 0.000 1.213 462 W CB -0.196 29.294 29.460 0.050 0.000 1.171 462 W HN -0.239 8.522 8.180 0.554 -0.249 0.557 463 T N -1.187 113.678 114.554 0.517 0.000 2.934 463 T HA 0.835 5.650 4.350 0.341 -0.261 0.283 463 T C -0.286 174.598 174.700 0.307 0.000 1.005 463 T CA -3.600 58.741 62.100 0.402 0.000 1.041 463 T CB 1.253 70.329 68.868 0.348 0.000 1.042 463 T HN -0.159 8.423 8.240 0.570 0.000 0.505 464 P HA -0.215 4.224 4.420 0.030 0.000 0.216 464 P C 0.850 178.202 177.300 0.086 0.000 1.150 464 P CA 3.063 66.137 63.100 -0.045 0.000 0.843 464 P CB -0.118 31.465 31.700 -0.195 0.000 0.787 465 L N -3.162 118.097 121.223 0.060 0.000 2.046 465 L HA -0.331 4.018 4.340 0.014 0.000 0.208 465 L C 1.288 178.198 176.870 0.066 0.000 1.077 465 L CA 3.178 58.027 54.840 0.015 0.000 0.747 465 L CB -0.433 41.576 42.059 -0.084 0.000 0.896 465 L HN -0.365 7.884 8.230 0.039 0.004 0.432 466 H N -0.836 118.332 119.070 0.164 0.000 2.319 466 H HA -0.393 4.237 4.556 0.124 0.000 0.299 466 H C 2.564 178.135 175.328 0.406 0.000 1.092 466 H CA 4.789 60.973 56.048 0.226 0.000 1.302 466 H CB -0.255 29.622 29.762 0.191 0.000 1.373 466 H HN -0.460 7.912 8.280 0.279 0.076 0.497 467 E N -1.561 118.995 120.200 0.593 0.000 2.051 467 E HA -0.367 4.343 4.350 0.599 0.000 0.192 467 E C 2.384 179.228 176.600 0.406 0.000 0.991 467 E CA 2.831 59.534 56.400 0.505 0.000 0.799 467 E CB -0.509 29.400 29.700 0.348 0.000 0.748 467 E HN -0.417 8.275 8.360 0.553 0.000 0.449 468 A N -0.325 122.655 122.820 0.266 0.000 1.933 468 A HA -0.194 4.308 4.320 0.303 0.000 0.218 468 A C 2.033 179.670 177.584 0.088 0.000 1.175 468 A CA 3.031 55.189 52.037 0.202 0.000 0.628 468 A CB -0.551 18.531 19.000 0.137 0.000 0.814 468 A HN 0.070 8.353 8.150 0.223 0.000 0.444 469 C N -2.748 116.612 119.300 0.100 0.000 2.466 469 C HA -0.381 4.083 4.460 0.006 0.000 0.278 469 C C 1.998 177.044 174.990 0.094 0.000 1.288 469 C CA 5.590 64.644 59.018 0.061 0.000 1.722 469 C CB -0.111 27.665 27.740 0.060 0.000 2.017 469 C HN -0.137 8.175 8.230 0.138 0.000 0.488 470 N N 0.488 119.279 118.700 0.152 0.000 2.120 470 N HA -0.267 4.861 4.740 0.147 -0.299 0.188 470 N C 1.296 176.764 175.510 -0.070 0.000 1.024 470 N CA 3.080 56.188 53.050 0.097 0.000 0.852 470 N CB 0.321 38.916 38.487 0.181 0.000 1.003 470 N HN -0.276 8.245 8.380 0.235 0.000 0.424 471 H N -2.589 116.444 119.070 -0.062 0.000 2.539 471 H HA 0.030 4.534 4.556 -0.088 0.000 0.269 471 H C 0.136 175.018 175.328 -0.745 0.000 0.980 471 H CA 0.711 56.585 56.048 -0.291 0.000 1.152 471 H CB 0.311 29.904 29.762 -0.282 0.000 1.407 471 H HN -0.368 7.963 8.280 0.084 0.000 0.564 472 G N -1.574 106.769 108.800 -0.761 0.000 2.160 472 G HA2 -0.412 2.663 3.960 -1.474 0.000 0.244 472 G HA3 -0.412 2.690 3.960 -1.429 0.000 0.244 472 G C -0.237 174.335 174.900 -0.548 0.000 1.022 472 G CA 0.498 44.896 45.100 -1.170 0.000 0.741 472 G HN -0.511 7.325 8.290 -0.486 0.162 0.508 473 H N 0.152 119.137 119.070 -0.142 0.000 2.882 473 H HA 0.219 4.735 4.556 -0.067 0.000 0.258 473 H C -0.827 174.469 175.328 -0.053 0.000 1.579 473 H CA -2.197 53.810 56.048 -0.067 0.000 1.340 473 H CB -2.245 27.500 29.762 -0.028 0.000 1.645 473 H HN -0.004 8.058 8.280 -0.363 0.000 0.541 474 L N 6.191 127.437 121.223 0.037 0.000 1.990 474 L HA -0.341 4.004 4.340 0.008 0.000 0.213 474 L C 0.478 177.370 176.870 0.037 0.000 1.072 474 L CA 4.198 59.053 54.840 0.024 0.000 0.755 474 L CB 0.072 42.146 42.059 0.024 0.000 0.889 474 L HN -0.554 7.688 8.230 0.020 0.000 0.432 475 K N -2.260 118.166 120.400 0.043 0.000 2.097 475 K HA -0.306 4.035 4.320 0.035 0.000 0.206 475 K C 1.886 178.502 176.600 0.027 0.000 1.049 475 K CA 2.647 58.954 56.287 0.034 0.000 0.933 475 K CB -1.238 31.279 32.500 0.027 0.000 0.717 475 K HN 0.129 8.408 8.250 0.049 0.000 0.442 476 V N -1.224 118.710 119.914 0.033 0.000 2.295 476 V HA -0.505 3.616 4.120 0.002 0.000 0.246 476 V C 1.703 177.805 176.094 0.013 0.000 1.049 476 V CA 3.717 66.029 62.300 0.021 0.000 1.024 476 V CB -0.091 31.754 31.823 0.036 0.000 0.648 476 V HN -0.431 7.793 8.190 0.055 0.000 0.447 477 V N 0.587 120.513 119.914 0.019 0.000 2.252 477 V HA -0.669 3.436 4.120 -0.025 0.000 0.249 477 V C 1.574 177.630 176.094 -0.063 0.000 1.056 477 V CA 5.155 67.443 62.300 -0.021 0.000 1.022 477 V CB -0.344 31.468 31.823 -0.018 0.000 0.641 477 V HN 0.173 8.389 8.190 0.043 0.000 0.445 478 E N -0.118 120.062 120.200 -0.033 0.000 2.058 478 E HA -0.480 3.807 4.350 -0.105 0.000 0.194 478 E C 2.372 178.961 176.600 -0.018 0.000 0.997 478 E CA 3.355 59.735 56.400 -0.034 0.000 0.801 478 E CB 0.054 29.773 29.700 0.032 0.000 0.746 478 E HN -0.148 8.211 8.360 -0.002 0.000 0.450 479 L N -1.205 120.034 121.223 0.026 0.000 2.043 479 L HA -0.332 4.282 4.340 0.149 -0.184 0.212 479 L C 2.872 179.809 176.870 0.112 0.000 1.075 479 L CA 3.109 58.005 54.840 0.092 0.000 0.752 479 L CB -0.133 41.958 42.059 0.052 0.000 0.891 479 L HN 0.075 8.319 8.230 0.023 0.000 0.432 480 L N -1.815 119.412 121.223 0.006 0.000 2.017 480 L HA -0.438 3.905 4.340 0.006 0.000 0.208 480 L C 2.640 179.483 176.870 -0.046 0.000 1.073 480 L CA 3.274 58.104 54.840 -0.016 0.000 0.745 480 L CB -0.420 41.609 42.059 -0.049 0.000 0.894 480 L HN -0.254 7.885 8.230 -0.019 0.079 0.432 481 L N -1.737 119.381 121.223 -0.175 0.000 2.046 481 L HA -0.340 3.824 4.340 -0.292 0.000 0.208 481 L C 3.305 180.056 176.870 -0.198 0.000 1.077 481 L CA 2.759 57.378 54.840 -0.368 0.000 0.747 481 L CB -0.515 40.976 42.059 -0.946 0.000 0.896 481 L HN 0.010 8.124 8.230 -0.193 0.000 0.432 482 Q N -2.071 117.680 119.800 -0.081 0.000 2.170 482 Q HA -0.278 4.089 4.340 0.046 0.000 0.203 482 Q C 1.744 177.670 176.000 -0.124 0.000 0.976 482 Q CA 2.696 58.483 55.803 -0.027 0.000 0.858 482 Q CB 0.174 28.904 28.738 -0.015 0.000 0.907 482 Q HN 0.177 8.409 8.270 -0.064 0.000 0.433 483 H N -3.395 115.657 119.070 -0.031 0.000 2.538 483 H HA 0.166 4.715 4.556 -0.011 0.000 0.286 483 H C -1.707 173.606 175.328 -0.025 0.000 1.035 483 H CA -0.106 55.927 56.048 -0.024 0.000 1.169 483 H CB -0.369 29.374 29.762 -0.031 0.000 1.417 483 H HN -0.652 7.602 8.280 0.156 0.120 0.567 484 K N -6.465 113.956 120.400 0.035 0.000 3.338 484 K HA -0.405 3.925 4.320 0.017 0.000 0.292 484 K C -1.304 175.303 176.600 0.011 0.000 1.268 484 K CA 0.626 56.926 56.287 0.022 0.000 0.853 484 K CB -2.731 29.785 32.500 0.027 0.000 1.342 484 K HN -0.399 7.668 8.250 0.005 0.186 0.501 485 A N -1.620 121.194 122.820 -0.011 0.000 2.524 485 A HA -0.195 4.279 4.320 -0.009 -0.159 0.250 485 A C 0.402 177.963 177.584 -0.039 0.000 1.078 485 A CA 0.362 52.383 52.037 -0.028 0.000 0.761 485 A CB 0.644 19.612 19.000 -0.054 0.000 1.012 485 A HN -0.404 7.738 8.150 -0.014 0.000 0.500 486 L N 5.521 126.734 121.223 -0.016 0.000 2.500 486 L HA -0.036 4.306 4.340 0.002 0.000 0.272 486 L C 1.735 178.585 176.870 -0.033 0.000 1.149 486 L CA -0.223 54.612 54.840 -0.008 0.000 0.897 486 L CB -0.149 41.917 42.059 0.012 0.000 1.178 486 L HN 0.127 8.726 8.230 -0.003 -0.371 0.473 487 V N 6.678 126.576 119.914 -0.027 0.000 2.594 487 V HA -0.401 3.665 4.120 -0.090 0.000 0.253 487 V C -0.570 175.498 176.094 -0.043 0.000 1.069 487 V CA 2.813 65.087 62.300 -0.044 0.000 1.082 487 V CB 0.314 32.144 31.823 0.011 0.000 0.680 487 V HN 0.447 8.637 8.190 0.000 0.000 0.469 488 N N -5.038 113.654 118.700 -0.013 0.000 2.214 488 N HA 0.104 4.842 4.740 -0.003 0.000 0.214 488 N C -0.061 175.462 175.510 0.022 0.000 1.132 488 N CA -0.559 52.493 53.050 0.005 0.000 0.856 488 N CB 0.025 38.524 38.487 0.020 0.000 1.020 488 N HN -0.318 8.030 8.380 -0.000 0.032 0.509 489 T N 4.559 119.124 114.554 0.019 0.000 2.928 489 T HA -0.062 4.326 4.350 0.063 0.000 0.305 489 T C -0.646 174.152 174.700 0.164 0.000 1.035 489 T CA 2.157 64.307 62.100 0.084 0.000 1.145 489 T CB 0.739 69.678 68.868 0.119 0.000 0.963 489 T HN -0.673 7.557 8.240 -0.016 0.000 0.545 490 T N 2.548 117.165 114.554 0.106 0.000 2.832 490 T HA 0.085 4.639 4.350 0.096 -0.146 0.296 490 T C -0.069 174.615 174.700 -0.027 0.000 0.968 490 T CA -1.027 61.104 62.100 0.053 0.000 1.107 490 T CB 1.133 69.984 68.868 -0.029 0.000 0.916 490 T HN -0.125 8.153 8.240 0.062 0.000 0.517 491 G N 2.946 111.586 108.800 -0.267 0.000 3.099 491 G HA2 0.181 4.050 3.960 -0.367 0.000 0.151 491 G HA3 0.181 3.350 3.960 -1.318 0.000 0.151 491 G C -2.078 172.554 174.900 -0.446 0.000 1.265 491 G CA -1.807 42.930 45.100 -0.606 0.000 0.981 491 G HN 0.213 8.267 8.290 -0.213 0.108 0.601 492 Y N 1.595 121.455 120.300 -0.734 0.000 2.810 492 Y HA -0.266 4.199 4.550 -0.304 -0.098 0.332 492 Y C 0.971 176.625 175.900 -0.410 0.000 1.243 492 Y CA 0.788 58.586 58.100 -0.503 0.000 1.537 492 Y CB -0.103 38.014 38.460 -0.573 0.000 1.265 492 Y HN 0.038 7.796 8.280 -0.870 0.000 0.572 493 Q N 4.394 123.692 119.800 -0.837 0.000 2.468 493 Q HA -0.584 3.328 4.340 -0.713 0.000 0.256 493 Q C -0.548 175.112 176.000 -0.566 0.000 0.984 493 Q CA 1.440 56.774 55.803 -0.781 0.000 1.110 493 Q CB -1.882 26.328 28.738 -0.879 0.000 1.527 493 Q HN 0.987 8.805 8.270 -0.752 0.000 0.535 494 N N -7.299 111.148 118.700 -0.422 0.000 2.741 494 N HA -0.403 4.289 4.740 -0.240 -0.097 0.251 494 N C -0.834 174.487 175.510 -0.314 0.000 1.112 494 N CA 1.445 54.311 53.050 -0.306 0.000 0.750 494 N CB -0.716 37.616 38.487 -0.258 0.000 1.119 494 N HN 0.090 8.201 8.380 -0.387 0.037 0.561 495 D N 0.025 120.186 120.400 -0.398 0.000 2.424 495 D HA -0.043 4.157 4.640 -0.732 0.000 0.244 495 D C 0.081 176.378 176.300 -0.005 0.000 1.134 495 D CA 1.228 54.994 54.000 -0.389 0.000 0.881 495 D CB 0.673 41.242 40.800 -0.385 0.000 1.191 495 D HN -0.305 7.647 8.370 -0.455 0.145 0.445 496 S N 3.539 119.378 115.700 0.232 0.000 2.632 496 S HA 0.636 5.461 4.470 0.233 -0.214 0.267 496 S C -0.039 174.638 174.600 0.127 0.000 1.276 496 S CA -1.579 56.769 58.200 0.247 0.000 0.998 496 S CB 0.300 63.639 63.200 0.232 0.000 0.953 496 S HN -0.097 8.536 8.310 0.538 0.000 0.547 497 P HA -0.181 4.129 4.420 -0.182 0.000 0.217 497 P C 1.034 178.315 177.300 -0.031 0.000 1.148 497 P CA 2.810 65.793 63.100 -0.194 0.000 0.828 497 P CB 0.062 31.598 31.700 -0.274 0.000 0.783 498 L N -3.627 117.582 121.223 -0.022 0.000 2.083 498 L HA -0.363 3.965 4.340 -0.020 0.000 0.209 498 L C 1.370 178.208 176.870 -0.053 0.000 1.083 498 L CA 3.164 57.980 54.840 -0.041 0.000 0.752 498 L CB -0.443 41.569 42.059 -0.078 0.000 0.899 498 L HN -0.037 8.170 8.230 -0.023 0.009 0.433 499 H N 0.232 119.286 119.070 -0.027 0.000 2.290 499 H HA -0.471 4.057 4.556 -0.048 0.000 0.298 499 H C 2.105 177.379 175.328 -0.089 0.000 1.087 499 H CA 5.407 61.407 56.048 -0.079 0.000 1.291 499 H CB -0.303 29.372 29.762 -0.146 0.000 1.369 499 H HN -0.447 7.806 8.280 0.096 0.084 0.492 500 D N -0.948 119.506 120.400 0.090 0.000 2.123 500 D HA -0.353 4.317 4.640 0.050 0.000 0.196 500 D C 2.021 178.380 176.300 0.099 0.000 0.992 500 D CA 3.766 57.817 54.000 0.084 0.000 0.833 500 D CB -0.191 40.694 40.800 0.142 0.000 0.954 500 D HN -0.568 7.873 8.370 0.120 0.000 0.455 501 A N -0.521 122.357 122.820 0.096 0.000 1.897 501 A HA -0.116 4.505 4.320 0.249 -0.152 0.215 501 A C 1.678 179.306 177.584 0.074 0.000 1.181 501 A CA 2.774 54.891 52.037 0.133 0.000 0.620 501 A CB -0.356 18.704 19.000 0.101 0.000 0.821 501 A HN -0.332 7.859 8.150 0.069 0.000 0.443 502 A N -0.772 122.069 122.820 0.036 0.000 1.858 502 A HA -0.269 4.062 4.320 0.019 0.000 0.216 502 A C 2.445 180.046 177.584 0.029 0.000 1.190 502 A CA 2.547 54.599 52.037 0.024 0.000 0.617 502 A CB -0.720 18.292 19.000 0.019 0.000 0.827 502 A HN 0.242 8.406 8.150 0.025 0.000 0.443 503 K N -2.293 118.130 120.400 0.038 0.000 2.077 503 K HA -0.318 4.081 4.320 0.131 0.000 0.213 503 K C 1.314 177.908 176.600 -0.009 0.000 1.051 503 K CA 2.871 59.182 56.287 0.040 0.000 0.929 503 K CB 0.049 32.531 32.500 -0.031 0.000 0.715 503 K HN 0.221 8.484 8.250 0.021 0.000 0.451 504 N N -5.179 113.479 118.700 -0.069 0.000 2.314 504 N HA 0.054 4.706 4.740 -0.147 0.000 0.200 504 N C -0.648 174.535 175.510 -0.545 0.000 1.135 504 N CA 0.093 53.009 53.050 -0.224 0.000 0.835 504 N CB 0.703 39.125 38.487 -0.108 0.000 0.989 504 N HN -0.695 7.658 8.380 -0.026 0.011 0.478 505 G N -1.684 106.929 108.800 -0.311 0.000 2.176 505 G HA2 -0.413 3.476 3.960 -0.117 0.000 0.252 505 G HA3 -0.413 3.410 3.960 -0.227 0.000 0.252 505 G C -0.090 174.650 174.900 -0.268 0.000 1.024 505 G CA 0.804 45.755 45.100 -0.248 0.000 0.755 505 G HN -0.498 7.523 8.290 -0.156 0.175 0.507 506 H N 0.934 120.010 119.070 0.010 0.000 2.788 506 H HA 0.289 4.850 4.556 0.009 0.000 0.254 506 H C -0.007 175.329 175.328 0.013 0.000 1.541 506 H CA -1.621 54.432 56.048 0.008 0.000 1.295 506 H CB -2.176 27.586 29.762 -0.001 0.000 1.592 506 H HN 0.008 8.202 8.280 -0.143 0.000 0.545 507 V N 0.028 120.000 119.914 0.098 0.000 2.343 507 V HA -0.340 3.811 4.120 0.052 0.000 0.247 507 V C 1.093 177.228 176.094 0.068 0.000 1.051 507 V CA 3.717 66.055 62.300 0.064 0.000 1.036 507 V CB 0.129 31.977 31.823 0.042 0.000 0.654 507 V HN -0.802 7.436 8.190 0.081 0.000 0.451 508 D N 0.503 120.949 120.400 0.077 0.000 2.133 508 D HA -0.329 4.343 4.640 0.054 0.000 0.195 508 D C 1.978 178.316 176.300 0.063 0.000 0.997 508 D CA 2.589 56.627 54.000 0.063 0.000 0.840 508 D CB -1.338 39.498 40.800 0.059 0.000 0.947 508 D HN 0.275 8.698 8.370 0.089 0.000 0.452 509 I N -0.263 120.351 120.570 0.073 0.000 2.439 509 I HA -0.398 3.801 4.170 0.047 0.000 0.251 509 I C 1.805 177.957 176.117 0.058 0.000 1.139 509 I CA 2.997 64.332 61.300 0.059 0.000 1.438 509 I CB -0.231 37.798 38.000 0.048 0.000 1.085 509 I HN -1.036 7.234 8.210 0.099 0.000 0.427 510 V N 1.533 121.485 119.914 0.063 0.000 2.295 510 V HA -0.676 3.465 4.120 0.035 0.000 0.246 510 V C 1.584 177.704 176.094 0.044 0.000 1.049 510 V CA 5.217 67.543 62.300 0.044 0.000 1.024 510 V CB -0.446 31.398 31.823 0.036 0.000 0.648 510 V HN -0.200 7.953 8.190 0.077 0.082 0.447 511 K N -0.423 120.005 120.400 0.047 0.000 2.063 511 K HA -0.382 3.960 4.320 0.037 0.000 0.208 511 K C 2.525 179.165 176.600 0.066 0.000 1.048 511 K CA 3.589 59.903 56.287 0.046 0.000 0.928 511 K CB -0.301 32.224 32.500 0.041 0.000 0.713 511 K HN -0.330 7.949 8.250 0.048 0.000 0.442 512 L N 0.174 121.447 121.223 0.084 0.000 2.056 512 L HA -0.209 4.221 4.340 0.151 0.000 0.207 512 L C 2.265 179.252 176.870 0.194 0.000 1.078 512 L CA 2.737 57.661 54.840 0.140 0.000 0.749 512 L CB -0.302 41.828 42.059 0.119 0.000 0.901 512 L HN -0.482 7.711 8.230 0.072 0.080 0.433 513 L N -1.155 120.134 121.223 0.110 0.000 2.017 513 L HA -0.507 3.883 4.340 0.083 0.000 0.208 513 L C 2.321 179.260 176.870 0.115 0.000 1.073 513 L CA 3.478 58.372 54.840 0.090 0.000 0.745 513 L CB -0.420 41.656 42.059 0.029 0.000 0.894 513 L HN 0.056 8.331 8.230 0.074 0.000 0.432 514 L N -1.693 119.575 121.223 0.075 0.000 2.012 514 L HA -0.372 3.994 4.340 0.044 0.000 0.210 514 L C 3.116 180.020 176.870 0.056 0.000 1.073 514 L CA 2.983 57.854 54.840 0.053 0.000 0.748 514 L CB -0.486 41.591 42.059 0.030 0.000 0.891 514 L HN 0.274 8.540 8.230 0.060 0.000 0.431 515 S N 0.297 116.034 115.700 0.062 0.000 2.469 515 S HA -0.263 4.188 4.470 -0.032 0.000 0.238 515 S C 0.776 175.323 174.600 -0.088 0.000 0.998 515 S CA 3.036 61.229 58.200 -0.011 0.000 0.957 515 S CB -0.424 62.761 63.200 -0.025 0.000 0.764 515 S HN -0.039 8.251 8.310 0.082 0.070 0.514 516 Y N 0.005 120.302 120.300 -0.005 0.000 2.458 516 Y HA 0.003 4.550 4.550 -0.006 0.000 0.256 516 Y C -0.601 175.294 175.900 -0.007 0.000 1.159 516 Y CA 0.275 58.371 58.100 -0.006 0.000 1.261 516 Y CB 0.520 38.977 38.460 -0.006 0.000 1.119 516 Y HN -0.659 7.602 8.280 0.257 0.173 0.524 517 G N -2.357 106.502 108.800 0.098 0.000 2.131 517 G HA2 -0.352 3.626 3.960 0.030 0.000 0.223 517 G HA3 -0.352 3.640 3.960 0.053 0.000 0.223 517 G C -0.617 174.314 174.900 0.052 0.000 0.990 517 G CA -0.271 44.863 45.100 0.056 0.000 0.671 517 G HN -0.232 7.911 8.290 0.079 0.194 0.521 518 A N 0.258 123.114 122.820 0.059 0.000 2.584 518 A HA -0.285 4.272 4.320 0.025 -0.222 0.239 518 A C 0.124 177.717 177.584 0.015 0.000 1.043 518 A CA 0.474 52.528 52.037 0.029 0.000 0.756 518 A CB 0.573 19.585 19.000 0.020 0.000 0.963 518 A HN -0.466 7.736 8.150 0.087 0.000 0.511 519 S N 4.962 120.668 115.700 0.010 0.000 2.429 519 S HA -0.075 4.400 4.470 0.008 0.000 0.292 519 S C 1.197 175.790 174.600 -0.012 0.000 1.183 519 S CA 0.633 58.836 58.200 0.006 0.000 1.088 519 S CB 0.382 63.591 63.200 0.016 0.000 1.018 519 S HN 0.383 9.110 8.310 0.013 -0.409 0.511 520 R N 7.845 128.338 120.500 -0.012 0.000 2.091 520 R HA -0.332 3.987 4.340 -0.036 0.000 0.238 520 R C -0.145 176.134 176.300 -0.035 0.000 1.136 520 R CA 3.172 59.258 56.100 -0.024 0.000 0.959 520 R CB 0.167 30.460 30.300 -0.011 0.000 0.856 520 R HN 0.482 8.750 8.270 -0.003 0.000 0.437 521 N N -4.508 114.184 118.700 -0.013 0.000 2.328 521 N HA 0.049 4.783 4.740 -0.010 0.000 0.247 521 N C -1.279 174.248 175.510 0.028 0.000 1.165 521 N CA -0.649 52.403 53.050 0.002 0.000 0.873 521 N CB -0.486 38.008 38.487 0.011 0.000 1.125 521 N HN -0.299 8.079 8.380 -0.003 0.000 0.513 522 A N 0.474 123.311 122.820 0.028 0.000 2.555 522 A HA -0.100 4.264 4.320 0.074 0.000 0.233 522 A C -1.368 176.337 177.584 0.200 0.000 1.060 522 A CA 0.951 53.044 52.037 0.093 0.000 0.759 522 A CB 0.677 19.740 19.000 0.105 0.000 0.995 522 A HN -0.502 7.488 8.150 -0.002 0.159 0.506 523 V N -3.903 116.119 119.914 0.181 0.000 2.628 523 V HA 0.731 5.246 4.120 0.322 -0.202 0.306 523 V C -0.818 175.313 176.094 0.062 0.000 1.045 523 V CA -2.423 59.988 62.300 0.185 0.000 0.905 523 V CB 2.746 34.630 31.823 0.103 0.000 0.997 523 V HN -0.073 8.184 8.190 0.113 0.000 0.436 524 N N 2.822 121.479 118.700 -0.070 0.000 2.381 524 N HA 0.095 4.842 4.740 -0.270 -0.169 0.289 524 N C 1.846 177.214 175.510 -0.237 0.000 1.288 524 N CA -1.202 51.687 53.050 -0.269 0.000 0.960 524 N CB 1.306 39.511 38.487 -0.471 0.000 1.116 524 N HN -0.252 8.141 8.380 0.022 0.000 0.557 525 I N -5.774 114.529 120.570 -0.446 0.000 2.614 525 I HA -0.143 3.855 4.170 -0.287 0.000 0.258 525 I C 0.485 176.357 176.117 -0.407 0.000 1.189 525 I CA 2.616 63.632 61.300 -0.475 0.000 1.462 525 I CB -0.389 37.242 38.000 -0.615 0.000 1.092 525 I HN 0.181 8.046 8.210 -0.575 0.000 0.442 526 F N -0.066 119.853 119.950 -0.052 0.000 2.811 526 F HA 0.176 4.688 4.527 -0.025 0.000 0.301 526 F C 0.829 176.630 175.800 0.000 0.000 1.151 526 F CA -0.692 57.297 58.000 -0.017 0.000 1.412 526 F CB -0.404 38.601 39.000 0.008 0.000 1.113 526 F HN -0.401 7.832 8.300 -0.436 -0.195 0.579 527 G N -1.339 107.528 108.800 0.112 0.000 2.143 527 G HA2 -0.456 3.540 3.960 0.060 0.000 0.248 527 G HA3 -0.456 3.551 3.960 0.079 0.000 0.248 527 G C -0.901 174.080 174.900 0.134 0.000 0.991 527 G CA 0.515 45.671 45.100 0.093 0.000 0.689 527 G HN -0.249 7.880 8.290 0.026 0.177 0.522 528 L N -0.939 120.411 121.223 0.213 0.000 2.322 528 L HA 0.132 4.660 4.340 0.153 -0.096 0.279 528 L C -0.270 176.856 176.870 0.425 0.000 1.036 528 L CA -0.640 54.353 54.840 0.256 0.000 0.807 528 L CB 1.313 43.523 42.059 0.252 0.000 1.226 528 L HN -0.706 7.887 8.230 0.245 -0.216 0.433 529 R N 1.491 122.181 120.500 0.317 0.000 2.549 529 R HA 0.770 5.532 4.340 0.320 -0.230 0.267 529 R C -0.433 176.002 176.300 0.225 0.000 1.045 529 R CA -2.601 53.649 56.100 0.250 0.000 1.115 529 R CB -0.727 29.624 30.300 0.085 0.000 1.121 529 R HN 0.860 9.720 8.270 0.181 -0.481 0.543 530 P HA -0.194 4.251 4.420 0.042 0.000 0.216 530 P C 0.933 178.307 177.300 0.123 0.000 1.150 530 P CA 2.723 65.755 63.100 -0.113 0.000 0.843 530 P CB -0.038 31.486 31.700 -0.293 0.000 0.787 531 V N -3.651 116.294 119.914 0.052 0.000 2.594 531 V HA -0.457 3.688 4.120 0.043 0.000 0.253 531 V C 0.492 176.610 176.094 0.040 0.000 1.069 531 V CA 2.805 65.131 62.300 0.043 0.000 1.082 531 V CB -0.142 31.688 31.823 0.012 0.000 0.680 531 V HN 0.103 8.293 8.190 0.008 0.004 0.469 532 D N 0.084 120.505 120.400 0.035 0.000 2.392 532 D HA -0.119 4.450 4.640 -0.118 0.000 0.228 532 D C 0.549 176.650 176.300 -0.332 0.000 1.003 532 D CA 2.301 56.213 54.000 -0.146 0.000 0.917 532 D CB -0.190 40.485 40.800 -0.208 0.000 0.890 532 D HN -0.246 8.042 8.370 0.099 0.141 0.532 533 Y N -3.427 116.893 120.300 0.034 0.000 2.612 533 Y HA 0.200 4.766 4.550 0.026 0.000 0.250 533 Y C -1.068 174.838 175.900 0.010 0.000 1.175 533 Y CA -0.833 57.287 58.100 0.033 0.000 1.205 533 Y CB 1.214 39.715 38.460 0.068 0.000 1.201 533 Y HN -0.543 7.688 8.280 0.226 0.185 0.532 534 T N -1.098 113.506 114.554 0.084 0.000 2.933 534 T HA 0.216 4.595 4.350 0.049 0.000 0.305 534 T C -1.329 173.378 174.700 0.011 0.000 1.092 534 T CA -1.157 60.970 62.100 0.046 0.000 1.008 534 T CB 2.317 71.210 68.868 0.042 0.000 1.102 534 T HN -0.761 7.456 8.240 0.045 0.050 0.469 535 D N 4.572 124.975 120.400 0.005 0.000 2.398 535 D HA 0.074 4.710 4.640 -0.006 0.000 0.210 535 D C -0.420 175.880 176.300 -0.001 0.000 1.094 535 D CA -0.835 53.163 54.000 -0.003 0.000 0.839 535 D CB 0.730 41.526 40.800 -0.007 0.000 0.963 535 D HN 0.113 8.488 8.370 0.008 0.000 0.506 536 D N 1.363 121.764 120.400 0.001 0.000 2.383 536 D HA -0.036 4.604 4.640 -0.001 0.000 0.252 536 D C 1.083 177.384 176.300 0.002 0.000 1.166 536 D CA 0.391 54.391 54.000 -0.000 0.000 0.879 536 D CB 1.547 42.345 40.800 -0.002 0.000 1.164 536 D HN -0.374 7.954 8.370 0.004 0.044 0.462 537 E N 6.442 126.642 120.200 0.001 0.000 2.077 537 E HA -0.300 4.051 4.350 0.001 0.000 0.193 537 E C 1.679 178.281 176.600 0.004 0.000 0.989 537 E CA 3.317 59.718 56.400 0.002 0.000 0.800 537 E CB -0.156 29.545 29.700 0.002 0.000 0.746 537 E HN 0.622 8.982 8.360 0.001 0.000 0.452 538 S N -0.387 115.316 115.700 0.005 0.000 2.399 538 S HA -0.269 4.205 4.470 0.008 0.000 0.231 538 S C 2.183 176.788 174.600 0.009 0.000 1.022 538 S CA 2.360 60.565 58.200 0.008 0.000 0.983 538 S CB -0.111 63.094 63.200 0.010 0.000 0.803 538 S HN -0.436 8.012 8.310 0.004 -0.136 0.480 539 M N 2.985 122.589 119.600 0.008 0.000 2.160 539 M HA -0.195 4.292 4.480 0.012 0.000 0.264 539 M C 0.970 177.275 176.300 0.008 0.000 1.073 539 M CA 1.893 57.198 55.300 0.009 0.000 1.142 539 M CB -0.415 32.190 32.600 0.008 0.000 1.358 539 M HN -0.564 7.776 8.290 0.006 -0.046 0.422 540 K N -1.101 119.303 120.400 0.006 0.000 2.152 540 K HA -0.418 3.905 4.320 0.005 0.000 0.206 540 K C 2.555 179.157 176.600 0.003 0.000 1.048 540 K CA 3.538 59.827 56.287 0.004 0.000 0.933 540 K CB -0.360 32.141 32.500 0.002 0.000 0.721 540 K HN 0.348 8.601 8.250 0.006 0.000 0.447 541 S N -1.349 114.353 115.700 0.004 0.000 2.428 541 S HA -0.229 4.243 4.470 0.002 0.000 0.230 541 S C 1.196 175.798 174.600 0.004 0.000 1.014 541 S CA 3.171 61.373 58.200 0.004 0.000 0.957 541 S CB -0.218 62.985 63.200 0.004 0.000 0.784 541 S HN -0.286 8.009 8.310 0.005 0.018 0.499 542 L N -0.870 120.357 121.223 0.006 0.000 2.240 542 L HA -0.089 4.255 4.340 0.006 0.000 0.211 542 L C 1.365 178.237 176.870 0.003 0.000 1.106 542 L CA 1.568 56.412 54.840 0.007 0.000 0.793 542 L CB 0.138 42.204 42.059 0.011 0.000 0.927 542 L HN -0.763 7.375 8.230 0.007 0.096 0.446 543 L N -4.424 116.800 121.223 0.001 0.000 2.556 543 L HA 0.089 4.425 4.340 -0.006 0.000 0.226 543 L C -0.621 176.247 176.870 -0.003 0.000 1.089 543 L CA 0.789 55.627 54.840 -0.004 0.000 0.864 543 L CB 0.935 42.990 42.059 -0.007 0.000 1.067 543 L HN -0.802 7.317 8.230 0.002 0.112 0.477 544 L N -3.649 117.573 121.223 -0.001 0.000 2.313 544 L HA 0.190 4.529 4.340 -0.001 0.000 0.268 544 L C -1.039 175.830 176.870 -0.000 0.000 1.010 544 L CA -1.006 53.833 54.840 -0.001 0.000 0.814 544 L CB 1.654 43.713 42.059 -0.001 0.000 1.304 544 L HN -0.588 7.642 8.230 0.000 0.000 0.441 545 L N -0.428 120.795 121.223 -0.001 0.000 2.395 545 L HA 0.257 4.597 4.340 -0.000 0.000 0.269 545 L C -0.593 176.277 176.870 -0.000 0.000 1.133 545 L CA -1.665 53.175 54.840 -0.000 0.000 0.812 545 L CB -0.411 41.648 42.059 -0.000 0.000 1.125 545 L HN -0.022 8.208 8.230 -0.001 0.000 0.452 546 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 546 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 546 P CB 0.000 31.700 31.700 -0.000 0.000 0.726