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 2l6u_1_A DATA FIRST_RESID 381 DATA SEQUENCE MGHHHHHHSH GQQSVSNKLL AWSGVLEWQE KPKPASVDAN TKLTRSLPCQ DATA SEQUENCE VYVNHGENLK TEQWPQKLIM QLIPQQLLTT LGPLFRNSRM VQFHFTNKDL DATA SEQUENCE ESLKGLYRIM GNGFAGCVHF PHTAPCEVRV LMLLYSSKKK IFMGLIPYDQ DATA SEQUENCE SGFVNGIRQV ITN 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 381 M HA 0.000 4.370 4.480 -0.184 0.000 0.227 381 M C 0.000 176.024 176.300 -0.459 0.000 1.140 381 M CA 0.000 55.138 55.300 -0.270 0.000 0.988 381 M CB 0.000 32.427 32.600 -0.288 0.000 1.302 382 G N 2.684 111.333 108.800 -0.252 0.000 2.690 382 G HA2 -0.015 3.865 3.960 -0.133 0.000 0.294 382 G HA3 -0.015 3.900 3.960 -0.075 0.000 0.294 382 G C -0.227 174.593 174.900 -0.134 0.000 0.793 382 G CA -0.159 44.844 45.100 -0.161 0.000 1.818 382 G HN 0.379 8.571 8.290 -0.164 0.000 0.515 383 H N 6.520 125.628 119.070 0.063 0.000 3.432 383 H HA -0.087 4.525 4.556 0.093 0.000 0.252 383 H C -0.478 174.902 175.328 0.087 0.000 1.397 383 H CA -0.498 55.599 56.048 0.082 0.000 1.549 383 H CB -1.589 28.230 29.762 0.096 0.000 1.699 383 H HN 0.101 8.220 8.280 -0.270 0.000 0.523 384 H N 4.838 123.967 119.070 0.099 0.000 2.276 384 H HA -0.218 4.367 4.556 0.048 0.000 0.301 384 H C 0.375 175.754 175.328 0.086 0.000 1.073 384 H CA 1.987 58.079 56.048 0.073 0.000 1.311 384 H CB 0.789 30.586 29.762 0.059 0.000 1.379 384 H HN -0.399 8.032 8.280 0.253 0.000 0.494 385 H N 0.781 119.869 119.070 0.029 0.000 3.045 385 H HA -0.007 4.454 4.556 -0.158 0.000 0.254 385 H C -1.141 174.040 175.328 -0.246 0.000 1.747 385 H CA -0.735 55.255 56.048 -0.096 0.000 1.444 385 H CB -1.591 28.169 29.762 -0.004 0.000 1.778 385 H HN -0.160 8.326 8.280 0.344 0.000 0.544 386 H N 5.404 124.243 119.070 -0.384 0.000 2.580 386 H HA 0.169 4.506 4.556 -0.364 0.000 0.322 386 H C -0.340 174.746 175.328 -0.403 0.000 1.082 386 H CA -0.336 55.499 56.048 -0.355 0.000 1.383 386 H CB 0.917 30.569 29.762 -0.184 0.000 1.450 386 H HN -0.253 7.883 8.280 -0.181 0.035 0.505 387 H N 4.023 122.759 119.070 -0.557 0.000 2.505 387 H HA 0.214 4.659 4.556 -0.186 0.000 0.351 387 H C -1.569 173.639 175.328 -0.199 0.000 1.151 387 H CA -0.584 55.291 56.048 -0.288 0.000 1.339 387 H CB 1.230 30.894 29.762 -0.163 0.000 1.483 387 H HN 0.318 8.003 8.280 -0.992 0.000 0.558 388 H N 2.159 121.244 119.070 0.025 0.000 3.042 388 H HA 0.013 4.583 4.556 0.023 0.000 0.346 388 H C -1.407 173.950 175.328 0.048 0.000 1.294 388 H CA 0.003 56.067 56.048 0.026 0.000 1.141 388 H CB 1.954 31.716 29.762 -0.000 0.000 1.872 388 H HN 0.054 8.461 8.280 0.212 0.000 0.541 389 S N 2.536 117.778 115.700 -0.762 0.000 3.823 389 S HA -0.164 3.941 4.470 -0.609 0.000 0.560 389 S C -1.241 173.144 174.600 -0.359 0.000 0.724 389 S CA 0.071 57.947 58.200 -0.541 0.000 1.394 389 S CB -0.654 62.355 63.200 -0.317 0.000 0.856 389 S HN 0.268 7.900 8.310 -1.129 0.000 0.768 390 H N 3.602 122.587 119.070 -0.141 0.000 2.538 390 H HA 0.159 4.894 4.556 0.007 -0.175 0.239 390 H C -0.988 174.361 175.328 0.035 0.000 1.401 390 H CA -0.226 55.817 56.048 -0.008 0.000 1.499 390 H CB 0.496 30.283 29.762 0.042 0.000 1.624 390 H HN -0.283 7.949 8.280 -0.080 0.000 0.524 391 G N 0.288 109.116 108.800 0.047 0.000 4.291 391 G HA2 0.092 4.107 3.960 0.091 0.000 0.304 391 G HA3 0.092 4.061 3.960 0.014 0.000 0.304 391 G C -0.467 174.400 174.900 -0.054 0.000 1.264 391 G CA -0.567 44.548 45.100 0.025 0.000 1.039 391 G HN 0.158 8.435 8.290 -0.022 0.000 0.578 392 Q N 0.009 119.776 119.800 -0.056 0.000 2.364 392 Q HA -0.120 4.213 4.340 -0.012 0.000 0.267 392 Q C -0.409 175.467 176.000 -0.206 0.000 0.999 392 Q CA -0.111 55.668 55.803 -0.040 0.000 0.886 392 Q CB 0.750 29.595 28.738 0.178 0.000 1.243 392 Q HN -0.126 8.109 8.270 0.053 0.067 0.415 393 Q N 2.006 121.756 119.800 -0.084 0.000 2.311 393 Q HA -0.133 4.112 4.340 -0.158 0.000 0.272 393 Q C -0.582 175.389 176.000 -0.048 0.000 1.012 393 Q CA 1.340 57.088 55.803 -0.092 0.000 0.891 393 Q CB 0.372 29.092 28.738 -0.029 0.000 1.201 393 Q HN 0.291 8.546 8.270 -0.025 0.000 0.391 394 S N 0.863 116.507 115.700 -0.094 0.000 2.961 394 S HA -0.011 4.509 4.470 0.083 0.000 0.253 394 S C -0.074 174.518 174.600 -0.013 0.000 1.029 394 S CA -0.053 58.160 58.200 0.021 0.000 1.087 394 S CB 0.688 63.992 63.200 0.172 0.000 0.932 394 S HN 0.134 8.340 8.310 -0.173 0.000 0.418 395 V N 1.084 120.920 119.914 -0.129 0.000 3.385 395 V HA 0.060 4.171 4.120 -0.015 0.000 0.301 395 V C -0.188 175.887 176.094 -0.033 0.000 1.082 395 V CA -0.737 61.517 62.300 -0.077 0.000 1.085 395 V CB 1.015 32.756 31.823 -0.137 0.000 1.152 395 V HN -0.545 7.476 8.190 -0.281 0.000 0.465 396 S N 1.169 116.874 115.700 0.007 0.000 2.309 396 S HA -0.102 4.376 4.470 0.012 0.000 0.206 396 S C 0.049 174.673 174.600 0.039 0.000 1.028 396 S CA 0.712 58.925 58.200 0.020 0.000 0.972 396 S CB 0.234 63.449 63.200 0.026 0.000 0.961 396 S HN 0.031 8.353 8.310 0.021 0.000 0.449 397 N N 0.065 118.816 118.700 0.086 0.000 2.640 397 N HA 0.193 5.014 4.740 0.137 0.000 0.262 397 N C -2.161 173.535 175.510 0.311 0.000 1.174 397 N CA 0.138 53.299 53.050 0.185 0.000 0.791 397 N CB 2.017 40.637 38.487 0.223 0.000 1.279 397 N HN -0.029 8.399 8.380 0.079 0.000 0.535 398 K N 1.008 121.545 120.400 0.228 0.000 2.340 398 K HA 0.250 4.803 4.320 0.388 0.000 0.244 398 K C -1.443 175.270 176.600 0.189 0.000 0.973 398 K CA -1.475 54.973 56.287 0.267 0.000 0.828 398 K CB 3.076 35.739 32.500 0.271 0.000 1.226 398 K HN -0.273 8.064 8.250 0.144 0.000 0.437 399 L N 1.106 122.342 121.223 0.022 0.000 2.334 399 L HA 0.150 4.430 4.340 -0.100 0.000 0.277 399 L C -0.804 175.945 176.870 -0.202 0.000 1.075 399 L CA -1.100 53.673 54.840 -0.111 0.000 0.804 399 L CB 1.717 43.649 42.059 -0.211 0.000 1.174 399 L HN 0.298 8.555 8.230 0.046 0.000 0.438 400 L N 3.910 124.886 121.223 -0.412 0.000 2.433 400 L HA -0.130 3.562 4.340 -1.079 0.000 0.275 400 L C -0.321 176.334 176.870 -0.358 0.000 1.128 400 L CA 0.584 55.022 54.840 -0.670 0.000 0.875 400 L CB 0.343 42.025 42.059 -0.629 0.000 1.171 400 L HN 0.167 8.222 8.230 -0.292 0.000 0.463 401 A N 8.983 131.617 122.820 -0.311 0.000 1.901 401 A HA 0.027 4.223 4.320 -0.208 0.000 0.210 401 A C -1.598 175.893 177.584 -0.156 0.000 1.208 401 A CA 1.462 53.363 52.037 -0.227 0.000 0.644 401 A CB 1.665 20.519 19.000 -0.244 0.000 0.863 401 A HN 0.754 8.688 8.150 -0.361 0.000 0.454 402 W N -1.475 119.618 121.300 -0.345 0.000 3.127 402 W HA 0.188 4.726 4.660 -0.203 0.000 0.330 402 W C -2.897 173.514 176.519 -0.180 0.000 1.187 402 W CA 0.447 57.650 57.345 -0.236 0.000 1.198 402 W CB 3.762 33.111 29.460 -0.184 0.000 1.408 402 W HN -0.561 7.545 8.180 -0.123 0.000 0.529 403 S N 5.308 120.468 115.700 -0.900 0.000 2.775 403 S HA 0.651 4.875 4.470 -0.686 -0.166 0.277 403 S C -1.201 172.685 174.600 -1.190 0.000 1.156 403 S CA -1.239 56.460 58.200 -0.837 0.000 1.081 403 S CB 2.423 65.374 63.200 -0.415 0.000 1.054 403 S HN 0.122 7.759 8.310 -1.121 0.000 0.482 404 G N 1.664 109.625 108.800 -1.399 0.000 2.619 404 G HA2 0.476 4.124 3.960 -0.520 0.000 0.305 404 G HA3 0.476 3.881 3.960 -1.035 -0.067 0.305 404 G C -2.899 171.796 174.900 -0.342 0.000 1.330 404 G CA 0.378 44.950 45.100 -0.881 0.000 0.789 404 G HN 0.185 7.699 8.290 -1.294 0.000 0.487 405 V N -0.570 119.322 119.914 -0.037 0.000 2.432 405 V HA 0.295 4.615 4.120 0.039 -0.177 0.275 405 V C -1.310 174.914 176.094 0.216 0.000 1.043 405 V CA -0.560 61.784 62.300 0.073 0.000 0.925 405 V CB 0.458 32.306 31.823 0.041 0.000 0.985 405 V HN 0.192 8.379 8.190 -0.005 0.000 0.466 406 L N 8.907 130.284 121.223 0.256 0.000 2.255 406 L HA 0.441 5.108 4.340 0.275 -0.161 0.289 406 L C -2.200 174.880 176.870 0.350 0.000 1.046 406 L CA -1.275 53.766 54.840 0.334 0.000 0.816 406 L CB 1.461 43.766 42.059 0.410 0.000 1.197 406 L HN 0.749 9.117 8.230 0.230 0.000 0.427 407 E N 8.177 128.522 120.200 0.241 0.000 2.212 407 E HA 0.820 5.253 4.350 -0.138 -0.166 0.268 407 E C -1.698 175.047 176.600 0.241 0.000 0.902 407 E CA -2.095 54.353 56.400 0.080 0.000 0.779 407 E CB 3.866 33.556 29.700 -0.016 0.000 1.172 407 E HN 0.335 8.819 8.360 0.206 0.000 0.409 408 W N 2.495 123.805 121.300 0.016 0.000 3.038 408 W HA 0.591 5.351 4.660 0.016 -0.091 0.347 408 W C -2.540 173.977 176.519 -0.004 0.000 1.219 408 W CA -1.935 55.416 57.345 0.010 0.000 1.142 408 W CB 2.376 31.843 29.460 0.011 0.000 1.484 408 W HN 0.812 8.682 8.180 -0.516 0.000 0.586 409 Q N -0.754 119.191 119.800 0.242 0.000 2.322 409 Q HA 0.514 5.004 4.340 0.009 -0.145 0.265 409 Q C -0.511 175.619 176.000 0.217 0.000 0.985 409 Q CA -1.838 54.038 55.803 0.122 0.000 0.849 409 Q CB 2.205 30.985 28.738 0.070 0.000 1.274 409 Q HN 0.434 8.898 8.270 0.325 0.000 0.449 410 E N 4.974 125.264 120.200 0.150 0.000 2.373 410 E HA -0.144 4.283 4.350 0.128 0.000 0.267 410 E C -0.607 176.006 176.600 0.021 0.000 1.032 410 E CA 0.735 57.193 56.400 0.097 0.000 0.889 410 E CB 1.084 30.816 29.700 0.053 0.000 0.984 410 E HN -0.184 8.217 8.360 0.069 0.000 0.425 411 K N 4.403 124.785 120.400 -0.030 0.000 2.356 411 K HA 0.376 4.696 4.320 -0.001 0.000 0.243 411 K C -1.189 175.376 176.600 -0.058 0.000 1.072 411 K CA -3.222 53.049 56.287 -0.026 0.000 1.014 411 K CB -0.347 32.154 32.500 0.003 0.000 1.523 411 K HN 0.246 8.448 8.250 -0.080 0.000 0.455 412 P HA 0.135 4.520 4.420 -0.058 0.000 0.230 412 P C -0.766 176.532 177.300 -0.003 0.000 1.168 412 P CA 0.488 63.568 63.100 -0.032 0.000 0.793 412 P CB 0.655 32.341 31.700 -0.023 0.000 0.851 413 K N -1.821 118.584 120.400 0.008 0.000 2.525 413 K HA 0.349 4.685 4.320 0.027 0.000 0.254 413 K C -2.354 174.261 176.600 0.025 0.000 0.934 413 K CA -2.565 53.733 56.287 0.019 0.000 0.802 413 K CB 2.065 34.573 32.500 0.013 0.000 1.295 413 K HN -0.648 7.561 8.250 0.004 0.042 0.433 414 P HA -0.056 4.386 4.420 0.036 0.000 0.233 414 P C -1.497 175.817 177.300 0.022 0.000 1.167 414 P CA 0.288 63.408 63.100 0.033 0.000 0.770 414 P CB 0.727 32.450 31.700 0.038 0.000 0.837 415 A N -2.447 120.384 122.820 0.018 0.000 2.488 415 A HA 0.280 4.607 4.320 0.012 0.000 0.295 415 A C -1.436 176.154 177.584 0.010 0.000 1.045 415 A CA -0.004 52.041 52.037 0.013 0.000 0.703 415 A CB 1.356 20.363 19.000 0.012 0.000 1.271 415 A HN -0.689 7.418 8.150 0.019 0.055 0.400 416 S N 1.964 117.668 115.700 0.008 0.000 5.659 416 S HA -0.037 4.436 4.470 0.005 0.000 0.135 416 S C -1.589 173.013 174.600 0.003 0.000 1.128 416 S CA 1.340 59.543 58.200 0.005 0.000 1.392 416 S CB 0.290 63.492 63.200 0.004 0.000 1.926 416 S HN 0.104 8.418 8.310 0.007 0.000 0.537 417 V N 1.054 120.970 119.914 0.003 0.000 3.800 417 V HA -0.019 4.102 4.120 0.002 0.000 0.186 417 V C -1.806 174.289 176.094 0.002 0.000 1.543 417 V CA 0.836 63.137 62.300 0.002 0.000 0.965 417 V CB 0.926 32.749 31.823 -0.000 0.000 1.019 417 V HN -0.392 7.801 8.190 0.004 0.000 0.544 418 D N 0.872 121.274 120.400 0.002 0.000 3.400 418 D HA -0.265 4.376 4.640 0.002 0.000 0.226 418 D C -0.893 175.407 176.300 0.001 0.000 1.152 418 D CA 0.908 54.909 54.000 0.003 0.000 1.008 418 D CB -0.090 40.714 40.800 0.007 0.000 0.866 418 D HN -0.125 8.246 8.370 0.002 0.000 0.402 419 A N 1.629 124.448 122.820 -0.002 0.000 3.502 419 A HA 0.099 4.417 4.320 -0.003 0.000 0.264 419 A C -1.471 176.109 177.584 -0.007 0.000 1.099 419 A CA -0.424 51.610 52.037 -0.004 0.000 0.690 419 A CB 1.870 20.868 19.000 -0.004 0.000 1.449 419 A HN -0.456 7.692 8.150 -0.003 0.000 0.700 420 N N -2.089 116.606 118.700 -0.009 0.000 2.288 420 N HA -0.156 4.575 4.740 -0.015 0.000 0.237 420 N C 0.670 176.171 175.510 -0.015 0.000 1.311 420 N CA 0.685 53.727 53.050 -0.013 0.000 0.909 420 N CB 0.046 38.526 38.487 -0.012 0.000 1.167 420 N HN -0.022 8.353 8.380 -0.007 0.000 0.476 421 T N -6.563 107.979 114.554 -0.020 0.000 6.157 421 T HA -0.451 3.884 4.350 -0.026 0.000 0.281 421 T C -0.674 174.012 174.700 -0.024 0.000 2.039 421 T CA 1.517 63.604 62.100 -0.022 0.000 3.312 421 T CB -0.949 67.909 68.868 -0.017 0.000 1.589 421 T HN 0.403 8.630 8.240 -0.023 0.000 1.129 422 K N -0.578 119.807 120.400 -0.024 0.000 2.386 422 K HA 0.080 4.387 4.320 -0.020 0.000 0.249 422 K C 0.213 176.790 176.600 -0.038 0.000 1.055 422 K CA -1.507 54.766 56.287 -0.024 0.000 0.930 422 K CB 0.821 33.311 32.500 -0.015 0.000 1.230 422 K HN -0.246 7.910 8.250 -0.023 0.080 0.507 423 L N 1.215 122.416 121.223 -0.037 0.000 2.505 423 L HA 0.021 4.325 4.340 -0.059 0.000 0.279 423 L C -0.933 175.878 176.870 -0.098 0.000 1.211 423 L CA -0.251 54.556 54.840 -0.054 0.000 1.059 423 L CB -2.002 40.038 42.059 -0.032 0.000 1.340 423 L HN 0.451 8.666 8.230 -0.025 0.000 0.447 424 T N 6.493 120.968 114.554 -0.131 0.000 2.749 424 T HA 0.261 4.623 4.350 -0.223 -0.146 0.295 424 T C -0.176 174.326 174.700 -0.330 0.000 0.936 424 T CA 0.659 62.634 62.100 -0.208 0.000 1.060 424 T CB 0.364 69.144 68.868 -0.148 0.000 0.904 424 T HN -0.175 8.002 8.240 -0.104 0.000 0.500 425 R N 6.103 126.227 120.500 -0.627 0.000 2.740 425 R HA 0.408 4.432 4.340 -0.528 0.000 0.282 425 R C -2.086 173.552 176.300 -1.103 0.000 0.969 425 R CA -1.892 53.682 56.100 -0.877 0.000 0.918 425 R CB 3.664 33.299 30.300 -1.109 0.000 1.175 425 R HN 0.151 7.983 8.270 -0.729 0.000 0.464 426 S N 0.753 116.024 115.700 -0.715 0.000 2.562 426 S HA 0.891 5.305 4.470 -0.458 -0.219 0.274 426 S C -1.520 172.988 174.600 -0.153 0.000 1.160 426 S CA -0.774 57.186 58.200 -0.400 0.000 0.933 426 S CB 2.677 65.749 63.200 -0.213 0.000 1.100 426 S HN 0.172 8.164 8.310 -0.531 0.000 0.468 427 L N 1.509 122.769 121.223 0.062 0.000 2.388 427 L HA 0.601 4.977 4.340 0.060 0.000 0.264 427 L C -2.252 174.703 176.870 0.142 0.000 0.998 427 L CA -3.350 51.586 54.840 0.160 0.000 0.817 427 L CB 3.325 45.611 42.059 0.379 0.000 1.338 427 L HN 0.393 8.718 8.230 0.158 0.000 0.414 428 P HA 0.195 4.694 4.420 -0.063 -0.117 0.273 428 P C -1.003 176.257 177.300 -0.066 0.000 1.428 428 P CA -0.614 62.459 63.100 -0.045 0.000 0.995 428 P CB -1.590 30.043 31.700 -0.111 0.000 1.286 429 C N 4.231 123.463 119.300 -0.113 0.000 2.358 429 C HA 0.352 4.581 4.460 -0.384 0.000 0.342 429 C C -0.987 173.894 174.990 -0.181 0.000 1.234 429 C CA -3.300 55.547 59.018 -0.284 0.000 1.969 429 C CB 3.044 30.522 27.740 -0.437 0.000 2.346 429 C HN 0.662 8.856 8.230 -0.059 0.000 0.525 430 Q N 2.423 122.146 119.800 -0.129 0.000 2.333 430 Q HA 0.508 4.922 4.340 -0.158 -0.170 0.265 430 Q C -0.859 175.087 176.000 -0.091 0.000 0.989 430 Q CA -1.264 54.502 55.803 -0.062 0.000 0.842 430 Q CB 2.611 31.434 28.738 0.143 0.000 1.262 430 Q HN 0.285 8.563 8.270 -0.132 -0.087 0.451 431 V N 5.495 125.306 119.914 -0.173 0.000 2.368 431 V HA -0.001 3.928 4.120 -0.546 -0.135 0.266 431 V C -1.169 174.828 176.094 -0.162 0.000 1.045 431 V CA 0.013 62.138 62.300 -0.293 0.000 0.899 431 V CB 0.183 31.887 31.823 -0.199 0.000 1.006 431 V HN 0.559 8.731 8.190 -0.030 0.000 0.470 432 Y N 8.474 128.717 120.300 -0.094 0.000 2.367 432 Y HA 0.370 5.062 4.550 -0.044 -0.168 0.342 432 Y C -0.059 175.841 175.900 0.001 0.000 0.979 432 Y CA -0.784 57.299 58.100 -0.029 0.000 1.161 432 Y CB 0.518 38.984 38.460 0.009 0.000 1.155 432 Y HN 0.556 8.980 8.280 0.241 0.000 0.503 433 V N -0.201 119.755 119.914 0.070 0.000 2.973 433 V HA 0.281 4.462 4.120 0.101 0.000 0.314 433 V C -0.806 175.364 176.094 0.125 0.000 1.066 433 V CA -2.776 59.570 62.300 0.076 0.000 1.021 433 V CB 2.833 34.661 31.823 0.008 0.000 1.076 433 V HN 0.163 8.339 8.190 -0.024 0.000 0.462 434 N N 1.966 120.748 118.700 0.136 0.000 2.895 434 N HA -0.024 4.866 4.740 0.250 0.000 0.277 434 N C -0.363 175.286 175.510 0.233 0.000 1.185 434 N CA -0.338 52.823 53.050 0.185 0.000 1.106 434 N CB -0.772 37.786 38.487 0.120 0.000 1.422 434 N HN 0.131 8.578 8.380 0.112 0.000 0.521 435 H N 0.524 119.614 119.070 0.032 0.000 1.452 435 H HA -0.469 4.096 4.556 0.014 0.000 0.090 435 H C 1.117 176.447 175.328 0.004 0.000 0.602 435 H CA 2.194 58.252 56.048 0.017 0.000 1.901 435 H CB -1.068 28.705 29.762 0.019 0.000 2.257 435 H HN 0.051 8.468 8.280 0.296 0.041 0.961 436 G N 2.172 111.067 108.800 0.158 0.000 3.541 436 G HA2 -0.015 3.975 3.960 0.051 0.000 0.253 436 G HA3 -0.015 3.984 3.960 0.065 0.000 0.253 436 G C -1.253 173.678 174.900 0.051 0.000 1.017 436 G CA -0.571 44.573 45.100 0.073 0.000 1.832 436 G HN 0.158 8.565 8.290 0.194 0.000 0.649 437 E N 1.234 121.463 120.200 0.049 0.000 2.349 437 E HA 0.035 4.415 4.350 0.050 0.000 0.265 437 E C 0.271 176.885 176.600 0.024 0.000 1.064 437 E CA -0.466 55.960 56.400 0.044 0.000 0.886 437 E CB 1.667 31.398 29.700 0.052 0.000 1.036 437 E HN -0.790 7.522 8.360 0.050 0.079 0.413 438 N N 1.941 120.661 118.700 0.032 0.000 2.443 438 N HA -0.176 4.571 4.740 0.011 0.000 0.184 438 N C 0.129 175.651 175.510 0.020 0.000 1.037 438 N CA 1.001 54.065 53.050 0.023 0.000 0.896 438 N CB 0.220 38.724 38.487 0.028 0.000 0.959 438 N HN 0.248 8.656 8.380 0.046 0.000 0.442 439 L N 0.979 122.213 121.223 0.018 0.000 2.515 439 L HA -0.002 4.487 4.340 0.025 -0.134 0.281 439 L C 0.138 176.949 176.870 -0.099 0.000 1.131 439 L CA 0.220 55.050 54.840 -0.016 0.000 0.905 439 L CB -0.251 41.800 42.059 -0.014 0.000 1.246 439 L HN -0.561 7.869 8.230 0.030 -0.182 0.463 440 K N 5.926 126.272 120.400 -0.091 0.000 2.365 440 K HA -0.012 4.243 4.320 -0.109 0.000 0.197 440 K C 0.017 176.475 176.600 -0.237 0.000 1.042 440 K CA 0.097 56.314 56.287 -0.117 0.000 0.987 440 K CB -0.095 32.374 32.500 -0.050 0.000 0.779 440 K HN -0.107 8.352 8.250 -0.037 -0.231 0.484 441 T N -4.827 109.458 114.554 -0.449 0.000 13.621 441 T HA -0.613 2.626 4.350 -1.851 0.000 0.419 441 T C 1.262 175.707 174.700 -0.425 0.000 1.441 441 T CA 2.485 63.968 62.100 -1.028 0.000 2.349 441 T CB -1.068 67.111 68.868 -1.149 0.000 2.788 441 T HN -0.710 7.373 8.240 -0.344 -0.049 0.506 442 E N 1.915 121.996 120.200 -0.199 0.000 4.088 442 E HA -0.578 3.771 4.350 -0.002 0.000 0.202 442 E C -0.219 176.456 176.600 0.125 0.000 1.260 442 E CA 2.870 59.265 56.400 -0.009 0.000 2.208 442 E CB -1.733 27.962 29.700 -0.009 0.000 1.870 442 E HN 0.180 8.398 8.360 -0.237 0.000 0.304 443 Q N -3.146 116.763 119.800 0.181 0.000 2.482 443 Q HA -0.046 4.408 4.340 0.190 0.000 0.209 443 Q C 0.800 177.030 176.000 0.384 0.000 0.961 443 Q CA -0.143 55.805 55.803 0.242 0.000 0.945 443 Q CB 0.309 29.165 28.738 0.197 0.000 1.012 443 Q HN -0.290 8.028 8.270 0.146 0.039 0.515 444 W N 0.795 122.181 121.300 0.144 0.000 2.293 444 W HA -0.178 4.551 4.660 0.115 0.000 0.342 444 W C -0.663 176.021 176.519 0.274 0.000 1.274 444 W CA -0.987 56.444 57.345 0.143 0.000 1.290 444 W CB -1.825 27.606 29.460 -0.048 0.000 1.176 444 W HN -0.844 7.614 8.180 0.566 0.062 0.570 445 P HA 0.089 4.682 4.420 0.289 0.000 0.274 445 P C -0.260 177.355 177.300 0.525 0.000 1.260 445 P CA -0.547 62.763 63.100 0.350 0.000 0.793 445 P CB 0.971 32.788 31.700 0.196 0.000 1.048 446 Q N -3.485 116.509 119.800 0.324 0.000 2.444 446 Q HA -0.222 4.224 4.340 0.176 0.000 0.206 446 Q C -0.466 175.676 176.000 0.237 0.000 0.948 446 Q CA 1.565 57.501 55.803 0.221 0.000 0.946 446 Q CB 0.211 29.014 28.738 0.108 0.000 1.027 446 Q HN 0.312 8.726 8.270 0.240 0.000 0.513 447 K N -0.389 120.202 120.400 0.319 0.000 2.550 447 K HA 0.711 5.421 4.320 0.302 -0.209 0.252 447 K C -1.980 174.722 176.600 0.169 0.000 0.943 447 K CA -0.881 55.556 56.287 0.251 0.000 0.806 447 K CB 3.040 35.620 32.500 0.133 0.000 1.289 447 K HN -0.657 7.701 8.250 0.319 0.084 0.435 448 L N 4.167 125.462 121.223 0.120 0.000 2.333 448 L HA 0.313 4.542 4.340 -0.185 0.000 0.269 448 L C -2.034 174.831 176.870 -0.008 0.000 1.010 448 L CA -1.222 53.547 54.840 -0.118 0.000 0.818 448 L CB 3.968 45.772 42.059 -0.426 0.000 1.306 448 L HN 0.613 8.990 8.230 0.245 0.000 0.430 449 I N 0.174 120.728 120.570 -0.026 0.000 2.404 449 I HA 0.878 5.341 4.170 0.115 -0.224 0.293 449 I C -1.357 174.826 176.117 0.110 0.000 0.992 449 I CA -2.452 58.891 61.300 0.072 0.000 1.149 449 I CB 1.459 39.498 38.000 0.064 0.000 1.315 449 I HN -0.189 7.964 8.210 -0.096 0.000 0.446 450 M N 6.026 125.738 119.600 0.188 0.000 2.528 450 M HA 0.484 5.193 4.480 0.119 -0.157 0.321 450 M C -2.396 174.025 176.300 0.202 0.000 1.153 450 M CA -2.255 53.144 55.300 0.165 0.000 0.951 450 M CB 4.125 36.793 32.600 0.113 0.000 1.705 450 M HN 0.230 8.670 8.290 0.249 0.000 0.451 451 Q N 3.570 123.468 119.800 0.163 0.000 2.357 451 Q HA 0.274 4.713 4.340 0.165 0.000 0.266 451 Q C -1.591 174.465 176.000 0.093 0.000 1.021 451 Q CA -1.433 54.467 55.803 0.162 0.000 0.784 451 Q CB 2.837 31.717 28.738 0.235 0.000 1.243 451 Q HN 0.149 8.377 8.270 0.126 0.117 0.465 452 L N 8.365 129.632 121.223 0.074 0.000 2.407 452 L HA 0.396 4.976 4.340 0.020 -0.228 0.282 452 L C 0.086 177.036 176.870 0.134 0.000 1.110 452 L CA 0.379 55.248 54.840 0.048 0.000 0.863 452 L CB -0.283 41.763 42.059 -0.021 0.000 1.207 452 L HN 0.501 8.795 8.230 0.106 0.000 0.454 453 I N 0.002 120.684 120.570 0.188 0.000 2.689 453 I HA 0.665 4.973 4.170 0.229 0.000 0.299 453 I C -2.710 173.553 176.117 0.244 0.000 1.059 453 I CA -3.983 57.442 61.300 0.208 0.000 1.055 453 I CB 2.796 40.866 38.000 0.116 0.000 1.243 453 I HN 0.338 8.643 8.210 0.160 0.000 0.425 454 P HA 0.030 4.063 4.420 -0.645 0.000 0.267 454 P C 0.083 177.296 177.300 -0.145 0.000 1.205 454 P CA -0.224 62.735 63.100 -0.235 0.000 0.765 454 P CB 0.446 31.993 31.700 -0.255 0.000 0.828 455 Q N 4.805 124.487 119.800 -0.196 0.000 2.369 455 Q HA -0.387 3.921 4.340 -0.053 0.000 0.206 455 Q C 1.501 177.435 176.000 -0.109 0.000 0.963 455 Q CA 2.268 58.002 55.803 -0.115 0.000 0.894 455 Q CB -0.042 28.621 28.738 -0.125 0.000 0.965 455 Q HN 0.046 8.119 8.270 -0.330 0.000 0.475 456 Q N 0.056 119.772 119.800 -0.140 0.000 2.077 456 Q HA -0.294 3.990 4.340 -0.093 0.000 0.206 456 Q C 2.075 178.044 176.000 -0.052 0.000 0.989 456 Q CA 3.094 58.837 55.803 -0.100 0.000 0.853 456 Q CB -0.183 28.486 28.738 -0.116 0.000 0.907 456 Q HN 0.055 8.163 8.270 -0.209 0.037 0.418 457 L N -3.529 117.671 121.223 -0.039 0.000 2.313 457 L HA -0.183 4.152 4.340 -0.009 0.000 0.214 457 L C 1.979 178.867 176.870 0.031 0.000 1.119 457 L CA 1.666 56.502 54.840 -0.007 0.000 0.809 457 L CB -0.107 41.947 42.059 -0.009 0.000 0.933 457 L HN -0.765 7.414 8.230 -0.058 0.016 0.449 458 L N -4.336 116.922 121.223 0.059 0.000 2.362 458 L HA -0.237 4.238 4.340 0.224 0.000 0.219 458 L C 2.526 179.524 176.870 0.212 0.000 1.134 458 L CA 1.857 56.813 54.840 0.192 0.000 0.807 458 L CB -0.882 41.296 42.059 0.199 0.000 0.927 458 L HN -0.691 7.406 8.230 0.020 0.145 0.447 459 T N -3.277 111.325 114.554 0.079 0.000 2.849 459 T HA -0.349 4.040 4.350 0.064 0.000 0.270 459 T C 1.776 176.528 174.700 0.086 0.000 1.066 459 T CA 3.299 65.437 62.100 0.062 0.000 1.130 459 T CB -0.216 68.658 68.868 0.010 0.000 0.864 459 T HN -0.480 7.735 8.240 0.033 0.045 0.481 460 T N -0.827 113.772 114.554 0.076 0.000 2.915 460 T HA -0.183 4.193 4.350 0.044 0.000 0.269 460 T C 1.021 175.765 174.700 0.073 0.000 1.071 460 T CA 1.918 64.051 62.100 0.055 0.000 1.132 460 T CB 0.104 68.988 68.868 0.026 0.000 0.878 460 T HN -0.660 7.592 8.240 0.066 0.028 0.479 461 L N 1.390 122.690 121.223 0.128 0.000 2.805 461 L HA 0.289 4.648 4.340 0.031 0.000 0.237 461 L C 0.801 177.796 176.870 0.207 0.000 1.252 461 L CA -1.071 53.827 54.840 0.097 0.000 1.064 461 L CB -1.033 41.022 42.059 -0.007 0.000 1.361 461 L HN -0.526 7.658 8.230 0.177 0.152 0.474 462 G N 1.448 110.370 108.800 0.203 0.000 2.553 462 G HA2 -0.236 3.894 3.960 0.284 0.000 0.218 462 G HA3 -0.236 3.805 3.960 0.135 0.000 0.218 462 G C -0.439 174.564 174.900 0.172 0.000 1.195 462 G CA 2.917 48.142 45.100 0.208 0.000 0.779 462 G HN -0.105 8.163 8.290 0.145 0.109 0.577 463 P HA -0.138 4.326 4.420 0.073 0.000 0.218 463 P C 0.793 178.117 177.300 0.040 0.000 1.149 463 P CA 1.949 65.089 63.100 0.067 0.000 0.817 463 P CB -0.438 31.289 31.700 0.045 0.000 0.785 464 L N -5.455 115.766 121.223 -0.004 0.000 2.465 464 L HA -0.146 4.325 4.340 -0.069 -0.172 0.224 464 L C 0.429 177.128 176.870 -0.286 0.000 1.145 464 L CA 1.471 56.246 54.840 -0.109 0.000 0.834 464 L CB -0.265 41.764 42.059 -0.050 0.000 0.944 464 L HN -0.892 7.233 8.230 0.018 0.115 0.451 465 F N -5.467 114.512 119.950 0.048 0.000 2.749 465 F HA 0.042 4.542 4.527 -0.046 0.000 0.300 465 F C 1.403 177.196 175.800 -0.011 0.000 1.103 465 F CA 0.440 58.441 58.000 0.002 0.000 1.342 465 F CB 0.614 39.633 39.000 0.030 0.000 1.098 465 F HN -0.832 7.498 8.300 0.113 0.038 0.586 466 R N -0.888 119.692 120.500 0.134 0.000 2.175 466 R HA -0.035 4.366 4.340 0.101 0.000 0.202 466 R C 1.034 177.379 176.300 0.075 0.000 1.018 466 R CA 1.954 58.112 56.100 0.096 0.000 1.029 466 R CB 0.721 31.073 30.300 0.087 0.000 0.959 466 R HN -0.441 7.767 8.270 0.114 0.130 0.480 467 N N 0.624 119.354 118.700 0.050 0.000 2.484 467 N HA -0.027 4.813 4.740 0.167 0.000 0.245 467 N C -1.800 173.692 175.510 -0.029 0.000 1.184 467 N CA -0.855 52.249 53.050 0.091 0.000 0.884 467 N CB -1.698 36.839 38.487 0.083 0.000 1.182 467 N HN -0.161 8.237 8.380 0.030 0.000 0.493 468 S N -1.997 113.622 115.700 -0.136 0.000 2.638 468 S HA 0.270 4.447 4.470 -0.728 -0.144 0.302 468 S C -0.966 173.383 174.600 -0.418 0.000 1.096 468 S CA -1.765 56.181 58.200 -0.423 0.000 0.953 468 S CB 2.845 65.901 63.200 -0.240 0.000 1.107 468 S HN -0.658 7.553 8.310 -0.010 0.093 0.503 469 R N 2.519 122.691 120.500 -0.547 0.000 2.204 469 R HA 0.187 4.523 4.340 -0.007 0.000 0.341 469 R C -0.926 175.353 176.300 -0.035 0.000 1.035 469 R CA -0.911 55.068 56.100 -0.203 0.000 0.887 469 R CB 0.917 31.102 30.300 -0.191 0.000 1.114 469 R HN 0.161 7.968 8.270 -0.634 0.083 0.473 470 M N 9.050 128.677 119.600 0.044 0.000 2.108 470 M HA -0.054 4.588 4.480 0.087 -0.110 0.347 470 M C -1.665 174.711 176.300 0.126 0.000 1.326 470 M CA 0.322 55.673 55.300 0.085 0.000 1.126 470 M CB 0.188 32.836 32.600 0.080 0.000 1.606 470 M HN 0.590 8.918 8.290 0.064 0.000 0.462 471 V N 0.350 120.370 119.914 0.177 0.000 3.204 471 V HA 0.550 4.776 4.120 0.177 0.000 0.316 471 V C -2.273 173.998 176.094 0.295 0.000 1.160 471 V CA -3.597 58.830 62.300 0.211 0.000 1.044 471 V CB 3.243 35.181 31.823 0.193 0.000 1.136 471 V HN 0.011 8.318 8.190 0.195 0.000 0.455 472 Q N -0.656 119.324 119.800 0.301 0.000 2.356 472 Q HA 0.573 5.367 4.340 0.473 -0.170 0.270 472 Q C -1.708 174.547 176.000 0.424 0.000 1.058 472 Q CA -2.012 54.023 55.803 0.386 0.000 0.802 472 Q CB 4.404 33.295 28.738 0.255 0.000 1.303 472 Q HN -0.358 8.061 8.270 0.248 0.000 0.444 473 F N 5.823 125.959 119.950 0.311 0.000 2.361 473 F HA 0.648 5.572 4.527 0.206 -0.273 0.364 473 F C 0.277 176.280 175.800 0.337 0.000 1.120 473 F CA -1.307 56.826 58.000 0.222 0.000 1.102 473 F CB 0.011 39.017 39.000 0.009 0.000 1.183 473 F HN 0.630 9.433 8.300 0.838 0.000 0.476 474 H N 6.295 125.545 119.070 0.300 0.000 2.436 474 H HA -0.212 4.514 4.556 0.284 0.000 0.294 474 H C -0.002 175.524 175.328 0.331 0.000 1.048 474 H CA 1.698 57.906 56.048 0.267 0.000 1.353 474 H CB 1.179 31.048 29.762 0.178 0.000 1.414 474 H HN 0.105 8.655 8.280 0.451 0.000 0.536 475 F N -6.652 113.311 119.950 0.022 0.000 3.006 475 F HA -0.258 4.337 4.527 -0.022 -0.081 0.289 475 F C -1.129 174.543 175.800 -0.213 0.000 0.772 475 F CA 1.017 58.943 58.000 -0.124 0.000 1.162 475 F CB -1.641 37.185 39.000 -0.291 0.000 1.382 475 F HN -0.279 8.000 8.300 0.014 0.029 0.406 476 T N -2.767 111.697 114.554 -0.150 0.000 2.481 476 T HA -0.551 3.828 4.350 0.049 0.000 0.509 476 T C -0.245 174.325 174.700 -0.217 0.000 0.816 476 T CA 0.717 62.721 62.100 -0.161 0.000 2.695 476 T CB -0.766 67.964 68.868 -0.230 0.000 1.693 476 T HN -0.127 8.011 8.240 -0.074 0.057 0.491 477 N N 2.644 121.184 118.700 -0.267 0.000 5.131 477 N HA -0.382 4.379 4.740 0.035 0.000 0.362 477 N C -2.027 173.418 175.510 -0.108 0.000 1.524 477 N CA 1.483 54.483 53.050 -0.084 0.000 2.717 477 N CB 0.573 39.077 38.487 0.029 0.000 0.499 477 N HN -0.231 7.918 8.380 -0.385 0.000 0.748 478 K N -2.424 118.000 120.400 0.041 0.000 2.469 478 K HA 0.058 4.469 4.320 0.150 0.000 0.204 478 K C -1.793 174.912 176.600 0.176 0.000 1.047 478 K CA 0.182 56.566 56.287 0.161 0.000 1.072 478 K CB 0.497 33.156 32.500 0.265 0.000 0.863 478 K HN 0.254 8.550 8.250 0.076 0.000 0.530 479 D N -1.039 119.418 120.400 0.095 0.000 2.501 479 D HA 0.076 4.749 4.640 0.055 0.000 0.226 479 D C -1.384 174.946 176.300 0.050 0.000 1.198 479 D CA -0.068 53.969 54.000 0.062 0.000 0.830 479 D CB 0.572 41.397 40.800 0.042 0.000 1.014 479 D HN -0.343 8.193 8.370 0.069 -0.125 0.496 480 L N -0.430 120.828 121.223 0.057 0.000 2.371 480 L HA 0.007 4.357 4.340 0.017 0.000 0.272 480 L C 1.180 178.075 176.870 0.042 0.000 1.124 480 L CA -0.155 54.703 54.840 0.030 0.000 0.816 480 L CB 0.518 42.581 42.059 0.006 0.000 1.129 480 L HN -0.571 7.637 8.230 0.076 0.067 0.448 481 E N 2.950 123.163 120.200 0.022 0.000 2.152 481 E HA -0.226 4.146 4.350 0.036 0.000 0.192 481 E C 2.136 178.751 176.600 0.026 0.000 0.983 481 E CA 3.576 59.991 56.400 0.024 0.000 0.818 481 E CB -0.446 29.259 29.700 0.008 0.000 0.758 481 E HN 0.623 8.988 8.360 0.010 0.000 0.467 482 S N -0.207 115.498 115.700 0.007 0.000 2.423 482 S HA -0.180 4.294 4.470 0.007 0.000 0.231 482 S C 1.888 176.511 174.600 0.039 0.000 1.014 482 S CA 2.555 60.757 58.200 0.004 0.000 0.965 482 S CB -0.227 62.945 63.200 -0.046 0.000 0.785 482 S HN 0.034 8.342 8.310 -0.003 0.000 0.495 483 L N 2.074 123.299 121.223 0.003 0.000 2.156 483 L HA -0.148 4.062 4.340 -0.218 0.000 0.208 483 L C 0.725 177.624 176.870 0.050 0.000 1.095 483 L CA 2.171 56.950 54.840 -0.103 0.000 0.770 483 L CB -0.290 41.682 42.059 -0.146 0.000 0.914 483 L HN -0.262 7.869 8.230 0.007 0.103 0.439 484 K N -1.253 119.267 120.400 0.200 0.000 2.283 484 K HA -0.304 4.364 4.320 0.580 0.000 0.202 484 K C 2.664 179.356 176.600 0.154 0.000 1.048 484 K CA 3.311 59.759 56.287 0.268 0.000 0.948 484 K CB -0.581 31.987 32.500 0.114 0.000 0.742 484 K HN 0.090 8.327 8.250 0.128 0.089 0.458 485 G N -0.264 108.593 108.800 0.096 0.000 2.418 485 G HA2 -0.238 3.763 3.960 0.068 0.000 0.217 485 G HA3 -0.238 3.776 3.960 0.089 0.000 0.217 485 G C 0.696 175.642 174.900 0.077 0.000 1.158 485 G CA 1.899 47.049 45.100 0.084 0.000 0.771 485 G HN -0.161 8.080 8.290 0.083 0.100 0.545 486 L N 2.325 123.569 121.223 0.035 0.000 2.093 486 L HA -0.245 4.047 4.340 -0.081 0.000 0.208 486 L C 1.539 178.323 176.870 -0.143 0.000 1.085 486 L CA 1.869 56.640 54.840 -0.116 0.000 0.755 486 L CB -0.267 41.584 42.059 -0.348 0.000 0.904 486 L HN -0.624 7.537 8.230 0.039 0.093 0.435 487 Y N -2.393 117.837 120.300 -0.116 0.000 2.207 487 Y HA -0.471 3.842 4.550 -0.394 0.000 0.287 487 Y C 2.457 178.315 175.900 -0.071 0.000 1.156 487 Y CA 4.177 62.158 58.100 -0.198 0.000 1.182 487 Y CB -0.730 37.617 38.460 -0.187 0.000 0.979 487 Y HN 0.066 8.315 8.280 -0.051 0.000 0.521 488 R N -0.721 119.849 120.500 0.117 0.000 2.066 488 R HA -0.265 4.130 4.340 0.090 0.000 0.232 488 R C 2.254 178.598 176.300 0.073 0.000 1.131 488 R CA 2.131 58.281 56.100 0.083 0.000 0.955 488 R CB -0.832 29.505 30.300 0.061 0.000 0.851 488 R HN -0.639 7.592 8.270 0.120 0.110 0.432 489 I N -0.598 119.992 120.570 0.033 0.000 2.127 489 I HA -0.589 3.550 4.170 -0.051 0.000 0.241 489 I C 2.160 178.362 176.117 0.142 0.000 1.075 489 I CA 4.137 65.435 61.300 -0.003 0.000 1.334 489 I CB 0.020 37.963 38.000 -0.096 0.000 1.040 489 I HN -0.238 7.985 8.210 0.022 0.000 0.405 490 M N -3.212 116.449 119.600 0.103 0.000 2.394 490 M HA -0.116 4.708 4.480 0.201 -0.223 0.264 490 M C 3.012 179.411 176.300 0.165 0.000 1.073 490 M CA 2.869 58.258 55.300 0.149 0.000 1.111 490 M CB -0.030 32.634 32.600 0.106 0.000 1.401 490 M HN -0.352 7.956 8.290 0.030 0.000 0.448 491 G N -0.401 108.495 108.800 0.159 0.000 2.443 491 G HA2 -0.230 3.816 3.960 0.144 0.000 0.219 491 G HA3 -0.230 3.878 3.960 0.135 -0.068 0.219 491 G C 0.182 175.156 174.900 0.124 0.000 1.131 491 G CA 1.483 46.669 45.100 0.142 0.000 0.775 491 G HN -0.080 8.192 8.290 0.137 0.100 0.547 492 N N 0.188 118.997 118.700 0.181 0.000 2.383 492 N HA -0.024 4.796 4.740 0.133 0.000 0.192 492 N C -0.508 175.085 175.510 0.137 0.000 1.141 492 N CA -0.262 52.916 53.050 0.212 0.000 0.851 492 N CB 0.525 39.216 38.487 0.341 0.000 0.976 492 N HN -0.517 7.851 8.380 0.209 0.137 0.465 493 G N -1.330 107.518 108.800 0.079 0.000 2.255 493 G HA2 -0.400 3.529 3.960 -0.052 0.000 0.239 493 G HA3 -0.400 3.461 3.960 -0.164 0.000 0.239 493 G C -1.401 173.340 174.900 -0.266 0.000 1.083 493 G CA -0.008 45.035 45.100 -0.096 0.000 0.826 493 G HN -0.460 7.709 8.290 0.130 0.199 0.493 494 F N -0.749 119.194 119.950 -0.012 0.000 2.613 494 F HA 0.374 4.893 4.527 -0.014 0.000 0.342 494 F C -1.432 174.349 175.800 -0.031 0.000 1.066 494 F CA -1.317 56.671 58.000 -0.019 0.000 1.002 494 F CB 3.620 42.608 39.000 -0.020 0.000 1.319 494 F HN -1.013 7.446 8.300 0.265 0.000 0.495 495 A N -2.042 120.885 122.820 0.178 0.000 2.593 495 A HA 0.413 4.761 4.320 0.047 0.000 0.290 495 A C -2.415 175.194 177.584 0.043 0.000 1.126 495 A CA -1.097 50.985 52.037 0.075 0.000 0.695 495 A CB 3.722 22.759 19.000 0.062 0.000 1.290 495 A HN 0.496 8.807 8.150 0.270 0.000 0.414 496 G N -1.798 107.001 108.800 -0.001 0.000 2.990 496 G HA2 0.449 4.556 3.960 -0.051 0.000 0.300 496 G HA3 0.449 4.314 3.960 -0.157 0.000 0.300 496 G C -1.933 172.964 174.900 -0.004 0.000 1.498 496 G CA -0.765 44.300 45.100 -0.058 0.000 1.074 496 G HN 0.064 8.363 8.290 0.015 0.000 0.542 497 C N 8.344 127.669 119.300 0.042 0.000 2.459 497 C HA 0.232 4.860 4.460 0.077 -0.122 0.358 497 C C -0.413 174.535 174.990 -0.070 0.000 1.162 497 C CA -0.442 58.585 59.018 0.015 0.000 1.559 497 C CB -0.927 26.816 27.740 0.004 0.000 2.132 497 C HN 0.428 8.694 8.230 0.060 0.000 0.536 498 V N 10.910 130.791 119.914 -0.054 0.000 2.364 498 V HA -0.137 4.111 4.120 -0.014 -0.136 0.252 498 V C -0.715 175.365 176.094 -0.023 0.000 1.075 498 V CA 0.083 62.357 62.300 -0.044 0.000 1.033 498 V CB -1.121 30.668 31.823 -0.056 0.000 1.116 498 V HN 0.477 8.658 8.190 -0.016 0.000 0.488 499 H N 8.791 127.910 119.070 0.081 0.000 2.864 499 H HA 0.100 4.773 4.556 0.194 0.000 0.281 499 H C -0.404 174.953 175.328 0.048 0.000 1.093 499 H CA -0.222 55.893 56.048 0.111 0.000 1.453 499 H CB -0.208 29.590 29.762 0.059 0.000 1.462 499 H HN -0.116 8.256 8.280 0.153 0.000 0.480 500 F N 6.570 126.472 119.950 -0.080 0.000 2.429 500 F HA -0.004 4.403 4.527 -0.200 0.000 0.348 500 F C -1.366 174.355 175.800 -0.132 0.000 1.109 500 F CA -1.704 56.184 58.000 -0.187 0.000 1.232 500 F CB -0.905 37.878 39.000 -0.362 0.000 1.157 500 F HN -0.274 8.366 8.300 0.565 0.000 0.564 501 P HA 0.002 4.324 4.420 -0.163 0.000 0.323 501 P C -1.508 175.755 177.300 -0.062 0.000 1.319 501 P CA -0.515 62.528 63.100 -0.095 0.000 0.741 501 P CB 0.637 32.292 31.700 -0.075 0.000 1.545 502 H N -0.368 118.726 119.070 0.041 0.000 3.017 502 H HA -0.138 4.435 4.556 0.028 0.000 0.276 502 H C 0.160 175.519 175.328 0.052 0.000 1.062 502 H CA 0.605 56.676 56.048 0.039 0.000 1.486 502 H CB -0.005 29.783 29.762 0.042 0.000 1.507 502 H HN 0.117 8.254 8.280 -0.238 0.000 0.508 503 T N 2.560 117.206 114.554 0.152 0.000 3.395 503 T HA 0.081 4.531 4.350 0.167 0.000 0.230 503 T C -1.254 173.558 174.700 0.185 0.000 0.958 503 T CA -0.962 61.214 62.100 0.128 0.000 1.377 503 T CB 2.392 71.209 68.868 -0.084 0.000 1.124 503 T HN -0.195 8.129 8.240 0.139 0.000 0.425 504 A N -0.187 122.724 122.820 0.151 0.000 2.556 504 A HA 0.383 4.938 4.320 0.133 -0.156 0.294 504 A C -2.177 175.457 177.584 0.083 0.000 1.091 504 A CA -2.626 49.496 52.037 0.142 0.000 0.704 504 A CB 1.700 20.820 19.000 0.199 0.000 1.300 504 A HN -0.320 7.890 8.150 0.100 0.000 0.406 505 P HA -0.123 4.312 4.420 0.026 0.000 0.257 505 P C -0.821 176.500 177.300 0.036 0.000 1.269 505 P CA 0.168 63.290 63.100 0.036 0.000 1.122 505 P CB -1.640 30.077 31.700 0.027 0.000 1.285 506 C N 4.278 123.596 119.300 0.030 0.000 1.817 506 C HA -0.337 4.130 4.460 0.012 0.000 0.240 506 C C -0.759 174.249 174.990 0.031 0.000 0.792 506 C CA 1.326 60.357 59.018 0.022 0.000 3.140 506 C CB -0.305 27.445 27.740 0.018 0.000 1.787 506 C HN 0.356 8.603 8.230 0.029 0.000 0.278 507 E N 5.480 125.690 120.200 0.015 0.000 3.529 507 E HA 0.104 4.477 4.350 0.039 0.000 0.268 507 E C -1.654 174.909 176.600 -0.061 0.000 1.217 507 E CA -0.074 56.344 56.400 0.030 0.000 1.787 507 E CB 0.933 30.709 29.700 0.127 0.000 2.123 507 E HN 0.439 8.792 8.360 -0.012 0.000 0.855 508 V N 1.484 121.278 119.914 -0.200 0.000 2.376 508 V HA 0.322 4.365 4.120 -0.378 -0.149 0.287 508 V C -0.716 174.973 176.094 -0.676 0.000 1.015 508 V CA -0.508 61.476 62.300 -0.526 0.000 0.834 508 V CB 0.483 31.780 31.823 -0.876 0.000 1.001 508 V HN 0.142 8.238 8.190 -0.156 0.000 0.428 509 R N 7.930 128.176 120.500 -0.425 0.000 2.062 509 R HA -0.043 4.189 4.340 -0.179 0.000 0.226 509 R C -1.137 175.015 176.300 -0.246 0.000 1.125 509 R CA 1.475 57.426 56.100 -0.249 0.000 0.966 509 R CB 1.074 31.320 30.300 -0.089 0.000 0.861 509 R HN 0.492 8.770 8.270 -0.318 -0.199 0.433 510 V N -5.475 114.255 119.914 -0.307 0.000 3.147 510 V HA 0.721 5.105 4.120 0.157 -0.170 0.299 510 V C -2.487 173.492 176.094 -0.192 0.000 1.302 510 V CA -1.806 60.437 62.300 -0.095 0.000 1.015 510 V CB 4.046 35.875 31.823 0.010 0.000 1.086 510 V HN -0.488 7.797 8.190 -0.373 -0.318 0.437 511 L N 0.343 121.560 121.223 -0.010 0.000 2.341 511 L HA 0.737 4.958 4.340 -0.332 -0.080 0.254 511 L C -2.230 174.633 176.870 -0.011 0.000 1.040 511 L CA -1.693 53.093 54.840 -0.090 0.000 0.837 511 L CB 4.029 46.127 42.059 0.065 0.000 1.425 511 L HN 0.207 8.534 8.230 0.161 0.000 0.414 512 M N -0.076 119.516 119.600 -0.013 0.000 2.072 512 M HA 0.352 5.041 4.480 0.154 -0.116 0.331 512 M C -1.815 174.525 176.300 0.066 0.000 1.004 512 M CA -2.329 53.057 55.300 0.143 0.000 0.952 512 M CB 1.275 34.126 32.600 0.418 0.000 1.511 512 M HN 0.224 8.353 8.290 -0.091 0.107 0.422 513 L N 7.995 129.202 121.223 -0.027 0.000 2.315 513 L HA 0.473 4.945 4.340 -0.168 -0.233 0.283 513 L C -2.470 174.399 176.870 -0.002 0.000 1.089 513 L CA -0.755 54.014 54.840 -0.118 0.000 0.833 513 L CB 0.772 42.675 42.059 -0.260 0.000 1.170 513 L HN 0.744 8.960 8.230 -0.024 0.000 0.442 514 L N 6.868 128.113 121.223 0.037 0.000 2.377 514 L HA 0.325 4.676 4.340 0.019 0.000 0.270 514 L C -1.728 175.163 176.870 0.035 0.000 0.991 514 L CA -1.129 53.724 54.840 0.021 0.000 0.851 514 L CB 1.780 43.814 42.059 -0.042 0.000 1.218 514 L HN 0.498 8.648 8.230 0.045 0.108 0.420 515 Y N 6.922 127.151 120.300 -0.117 0.000 2.465 515 Y HA -0.103 4.200 4.550 -0.411 0.000 0.331 515 Y C -0.554 175.209 175.900 -0.228 0.000 1.102 515 Y CA -0.118 57.786 58.100 -0.327 0.000 1.358 515 Y CB 0.858 38.991 38.460 -0.546 0.000 1.213 515 Y HN -0.201 8.150 8.280 0.119 0.000 0.525 516 S N 7.089 122.263 115.700 -0.878 0.000 2.411 516 S HA 0.135 4.314 4.470 -0.486 0.000 0.304 516 S C 0.716 174.627 174.600 -1.148 0.000 1.098 516 S CA -1.144 56.612 58.200 -0.739 0.000 1.068 516 S CB 0.261 63.222 63.200 -0.398 0.000 1.032 516 S HN 0.312 8.177 8.310 -0.742 0.000 0.511 517 S N 8.673 123.908 115.700 -0.776 0.000 2.474 517 S HA -0.275 3.946 4.470 -0.417 0.000 0.235 517 S C 1.560 176.022 174.600 -0.230 0.000 0.997 517 S CA 3.174 61.133 58.200 -0.403 0.000 0.949 517 S CB 0.058 63.185 63.200 -0.122 0.000 0.766 517 S HN 0.547 8.530 8.310 -0.545 0.000 0.517 518 K N 2.695 122.955 120.400 -0.234 0.000 1.980 518 K HA -0.231 4.028 4.320 -0.101 0.000 0.208 518 K C 1.704 178.232 176.600 -0.121 0.000 1.043 518 K CA 2.784 58.986 56.287 -0.142 0.000 0.938 518 K CB 0.029 32.454 32.500 -0.125 0.000 0.724 518 K HN -0.315 7.719 8.250 -0.287 0.044 0.438 519 K N -3.571 116.740 120.400 -0.148 0.000 2.374 519 K HA -0.077 4.213 4.320 -0.050 0.000 0.196 519 K C -0.415 176.152 176.600 -0.055 0.000 1.023 519 K CA -0.240 55.998 56.287 -0.082 0.000 1.103 519 K CB 0.457 32.919 32.500 -0.063 0.000 0.848 519 K HN -0.294 7.833 8.250 -0.207 0.000 0.528 520 K N -5.576 114.755 120.400 -0.115 0.000 3.209 520 K HA -0.371 4.077 4.320 0.105 -0.065 0.289 520 K C -0.572 176.154 176.600 0.210 0.000 1.191 520 K CA 0.909 57.243 56.287 0.078 0.000 0.851 520 K CB -2.260 30.328 32.500 0.146 0.000 1.242 520 K HN -0.245 7.797 8.250 -0.245 0.061 0.480 521 I N -6.985 113.609 120.570 0.039 0.000 2.603 521 I HA 0.357 4.743 4.170 0.361 0.000 0.300 521 I C -1.648 174.547 176.117 0.131 0.000 1.017 521 I CA -2.053 59.359 61.300 0.188 0.000 1.098 521 I CB 2.648 40.742 38.000 0.156 0.000 1.279 521 I HN -0.987 7.089 8.210 -0.147 0.046 0.437 522 F N 3.396 123.581 119.950 0.390 0.000 2.424 522 F HA 0.158 4.900 4.527 0.359 0.000 0.356 522 F C -0.421 175.557 175.800 0.297 0.000 1.110 522 F CA -0.016 58.204 58.000 0.366 0.000 1.161 522 F CB 0.311 39.580 39.000 0.449 0.000 1.115 522 F HN 0.225 8.992 8.300 0.778 0.000 0.507 523 M N 2.693 122.472 119.600 0.297 0.000 2.409 523 M HA 0.610 5.425 4.480 0.309 -0.150 0.329 523 M C 0.092 176.526 176.300 0.223 0.000 1.180 523 M CA -0.600 54.846 55.300 0.244 0.000 1.053 523 M CB 2.743 35.411 32.600 0.113 0.000 1.586 523 M HN 0.323 8.631 8.290 0.210 0.108 0.461 524 G N 0.121 109.105 108.800 0.307 0.000 3.003 524 G HA2 0.535 4.747 3.960 0.131 0.000 0.293 524 G HA3 0.535 4.896 3.960 0.669 0.000 0.293 524 G C -2.183 172.838 174.900 0.202 0.000 1.553 524 G CA 0.041 45.329 45.100 0.313 0.000 1.078 524 G HN 0.510 8.991 8.290 0.318 0.000 0.550 525 L N 7.211 128.494 121.223 0.100 0.000 2.295 525 L HA 0.139 4.630 4.340 0.004 -0.149 0.288 525 L C -0.622 176.153 176.870 -0.159 0.000 1.079 525 L CA -0.447 54.396 54.840 0.005 0.000 0.830 525 L CB 0.384 42.502 42.059 0.100 0.000 1.200 525 L HN 0.317 8.610 8.230 0.105 0.000 0.438 526 I N 4.653 125.096 120.570 -0.213 0.000 2.276 526 I HA 0.364 4.324 4.170 -0.350 0.000 0.290 526 I C -1.327 174.462 176.117 -0.546 0.000 1.109 526 I CA -2.993 58.106 61.300 -0.335 0.000 1.229 526 I CB 0.212 38.086 38.000 -0.210 0.000 1.452 526 I HN 0.394 8.396 8.210 -0.158 0.114 0.497 527 P HA 0.105 4.379 4.420 -0.526 -0.170 0.270 527 P C 0.250 177.326 177.300 -0.372 0.000 1.242 527 P CA -0.607 62.175 63.100 -0.531 0.000 0.768 527 P CB -0.502 30.846 31.700 -0.586 0.000 0.820 528 Y N 4.807 125.042 120.300 -0.110 0.000 2.298 528 Y HA -0.439 4.065 4.550 -0.076 0.000 0.287 528 Y C 1.490 177.352 175.900 -0.063 0.000 1.164 528 Y CA 3.034 61.090 58.100 -0.073 0.000 1.229 528 Y CB -0.808 37.625 38.460 -0.044 0.000 0.977 528 Y HN 0.257 8.140 8.280 -0.661 0.000 0.538 529 D N -3.232 117.200 120.400 0.054 0.000 2.108 529 D HA -0.235 4.431 4.640 0.043 0.000 0.190 529 D C 1.693 177.995 176.300 0.003 0.000 0.995 529 D CA 2.427 56.442 54.000 0.025 0.000 0.834 529 D CB 0.842 41.650 40.800 0.014 0.000 0.967 529 D HN -0.233 8.144 8.370 0.039 0.016 0.446 530 Q N -4.191 115.584 119.800 -0.041 0.000 2.117 530 Q HA -0.535 3.757 4.340 -0.080 0.000 0.177 530 Q C 1.791 177.834 176.000 0.071 0.000 2.920 530 Q CA 2.651 58.438 55.803 -0.027 0.000 0.193 530 Q CB -2.129 26.574 28.738 -0.058 0.000 0.212 530 Q HN -0.023 8.113 8.270 -0.100 0.073 0.373 531 S N 0.291 116.019 115.700 0.046 0.000 2.353 531 S HA -0.264 4.237 4.470 0.051 0.000 0.222 531 S C 1.712 176.344 174.600 0.054 0.000 1.035 531 S CA 3.490 61.718 58.200 0.048 0.000 1.025 531 S CB -0.428 62.790 63.200 0.029 0.000 0.902 531 S HN -0.011 8.252 8.310 0.027 0.062 0.440 532 G N -0.066 108.766 108.800 0.052 0.000 2.443 532 G HA2 -0.222 3.749 3.960 0.018 0.000 0.219 532 G HA3 -0.222 3.772 3.960 0.034 -0.013 0.219 532 G C 1.280 176.206 174.900 0.042 0.000 1.131 532 G CA 1.567 46.689 45.100 0.037 0.000 0.775 532 G HN -0.717 7.694 8.290 0.049 -0.092 0.547 533 F N 3.269 123.170 119.950 -0.081 0.000 2.134 533 F HA -0.289 4.151 4.527 -0.145 0.000 0.299 533 F C 1.159 176.914 175.800 -0.075 0.000 1.097 533 F CA 2.916 60.844 58.000 -0.121 0.000 1.264 533 F CB 0.472 39.369 39.000 -0.173 0.000 1.001 533 F HN -0.246 8.370 8.300 0.189 -0.202 0.479 534 V N -0.562 119.360 119.914 0.013 0.000 2.287 534 V HA -0.622 3.466 4.120 -0.054 0.000 0.248 534 V C 1.994 178.042 176.094 -0.076 0.000 1.053 534 V CA 4.186 66.474 62.300 -0.020 0.000 1.027 534 V CB -1.080 30.792 31.823 0.082 0.000 0.646 534 V HN -0.225 8.057 8.190 0.154 0.000 0.447 535 N N -0.611 118.058 118.700 -0.053 0.000 2.149 535 N HA -0.332 4.385 4.740 -0.038 0.000 0.188 535 N C 2.463 177.918 175.510 -0.090 0.000 1.019 535 N CA 3.589 56.608 53.050 -0.052 0.000 0.857 535 N CB -0.288 38.182 38.487 -0.028 0.000 0.997 535 N HN -0.489 7.878 8.380 -0.022 0.000 0.426 536 G N 0.448 109.157 108.800 -0.152 0.000 2.421 536 G HA2 -0.240 3.650 3.960 -0.118 0.000 0.216 536 G HA3 -0.240 3.571 3.960 -0.248 0.000 0.216 536 G C 1.308 176.083 174.900 -0.210 0.000 1.171 536 G CA 1.822 46.810 45.100 -0.187 0.000 0.775 536 G HN -0.468 7.645 8.290 -0.160 0.081 0.543 537 I N 1.901 122.281 120.570 -0.317 0.000 2.264 537 I HA -0.472 3.568 4.170 -0.217 0.000 0.248 537 I C 2.111 178.178 176.117 -0.083 0.000 1.111 537 I CA 1.742 62.907 61.300 -0.224 0.000 1.382 537 I CB -1.217 36.635 38.000 -0.247 0.000 1.060 537 I HN -0.221 7.726 8.210 -0.439 0.000 0.418 538 R N -2.114 118.345 120.500 -0.069 0.000 2.096 538 R HA -0.353 3.970 4.340 -0.028 0.000 0.235 538 R C 2.185 178.465 176.300 -0.034 0.000 1.127 538 R CA 3.274 59.351 56.100 -0.039 0.000 0.968 538 R CB -0.525 29.754 30.300 -0.034 0.000 0.861 538 R HN -0.030 8.166 8.270 -0.092 0.020 0.440 539 Q N -2.910 116.864 119.800 -0.043 0.000 2.245 539 Q HA -0.158 4.169 4.340 -0.023 0.000 0.201 539 Q C 1.977 177.962 176.000 -0.024 0.000 0.955 539 Q CA 2.358 58.142 55.803 -0.031 0.000 0.870 539 Q CB 0.385 29.102 28.738 -0.034 0.000 0.945 539 Q HN -0.649 7.476 8.270 -0.061 0.108 0.461 540 V N -0.590 119.305 119.914 -0.032 0.000 2.871 540 V HA -0.282 3.832 4.120 -0.010 0.000 0.256 540 V C 0.990 177.088 176.094 0.006 0.000 1.082 540 V CA 2.724 65.015 62.300 -0.015 0.000 1.105 540 V CB -0.450 31.359 31.823 -0.024 0.000 0.713 540 V HN -0.761 7.292 8.190 -0.052 0.106 0.473 541 I N -2.555 118.017 120.570 0.003 0.000 2.315 541 I HA -0.321 3.866 4.170 0.028 0.000 0.251 541 I C 0.103 176.229 176.117 0.016 0.000 1.125 541 I CA 2.033 63.341 61.300 0.014 0.000 1.392 541 I CB -0.673 37.328 38.000 0.001 0.000 1.065 541 I HN -0.715 7.459 8.210 -0.010 0.030 0.424 542 T N 1.830 116.389 114.554 0.008 0.000 2.849 542 T HA -0.235 4.119 4.350 0.008 0.000 0.289 542 T C -0.765 173.946 174.700 0.018 0.000 1.010 542 T CA 2.378 64.483 62.100 0.009 0.000 1.161 542 T CB 0.335 69.205 68.868 0.004 0.000 0.989 542 T HN -0.474 7.742 8.240 0.002 0.026 0.523 543 N N 0.000 118.712 118.700 0.020 0.000 1.763 543 N HA 0.000 4.754 4.740 0.023 0.000 0.220 543 N CA 0.000 53.066 53.050 0.027 0.000 0.885 543 N CB 0.000 38.503 38.487 0.027 0.000 1.341 543 N HN 0.000 8.389 8.380 0.015 0.000 0.667