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 2cqe_1_A DATA FIRST_RESID 422 DATA SEQUENCE GSSGSSGELP KKRELCKFYI TGFCARAENC PYMHGDFPCK LYHTTGNCIN DATA SEQUENCE GDDCMFSHDP LTEETRELLD KMLADDAEAG AEDEKEVEEL KKSGPSSG 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 422 G HA2 0.000 nan 3.960 nan 0.000 0.244 422 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 422 G C 0.000 174.901 174.900 0.001 0.000 0.946 422 G CA 0.000 45.102 45.100 0.003 0.000 0.502 423 S N 2.878 118.578 115.700 0.000 0.000 2.930 423 S HA -0.011 4.459 4.470 -0.001 0.000 0.253 423 S C 1.605 176.204 174.600 -0.002 0.000 1.083 423 S CA -0.408 57.792 58.200 -0.000 0.000 0.836 423 S CB 1.171 64.371 63.200 0.000 0.000 0.814 423 S HN 0.091 8.401 8.310 0.001 0.000 0.467 424 S N 2.379 118.078 115.700 -0.001 0.000 2.335 424 S HA -0.110 4.359 4.470 -0.002 0.000 0.216 424 S C 1.983 176.581 174.600 -0.003 0.000 1.032 424 S CA 0.576 58.775 58.200 -0.002 0.000 1.000 424 S CB 0.095 63.294 63.200 -0.002 0.000 0.928 424 S HN -0.129 8.180 8.310 -0.001 0.000 0.434 425 G N 2.015 110.813 108.800 -0.003 0.000 2.708 425 G HA2 -0.355 3.601 3.960 -0.005 0.000 0.229 425 G HA3 -0.355 3.601 3.960 -0.006 0.000 0.229 425 G C -0.139 174.758 174.900 -0.005 0.000 1.236 425 G CA 0.156 45.253 45.100 -0.005 0.000 0.749 425 G HN 0.327 8.616 8.290 -0.002 0.000 0.515 426 S N 2.192 117.889 115.700 -0.005 0.000 2.569 426 S HA -0.150 4.317 4.470 -0.006 0.000 0.274 426 S C -0.037 174.560 174.600 -0.005 0.000 1.353 426 S CA 1.052 59.249 58.200 -0.005 0.000 1.023 426 S CB 1.145 64.342 63.200 -0.005 0.000 0.876 426 S HN -0.290 7.906 8.310 -0.005 0.112 0.540 427 S N 5.276 120.973 115.700 -0.006 0.000 2.750 427 S HA 0.190 4.656 4.470 -0.006 0.000 0.276 427 S C -0.308 174.287 174.600 -0.008 0.000 1.165 427 S CA -1.000 57.196 58.200 -0.007 0.000 1.047 427 S CB 2.477 65.673 63.200 -0.006 0.000 1.056 427 S HN 0.063 8.369 8.310 -0.006 0.000 0.481 428 G N 2.660 111.455 108.800 -0.009 0.000 2.341 428 G HA2 -0.325 3.630 3.960 -0.009 0.000 0.231 428 G HA3 -0.325 3.629 3.960 -0.010 0.000 0.231 428 G C -0.161 174.732 174.900 -0.012 0.000 1.206 428 G CA -0.099 44.995 45.100 -0.010 0.000 0.865 428 G HN 0.179 8.464 8.290 -0.008 0.000 0.515 429 E N 1.974 122.166 120.200 -0.012 0.000 2.104 429 E HA -0.029 4.311 4.350 -0.016 0.000 0.278 429 E C -0.496 176.093 176.600 -0.018 0.000 1.127 429 E CA 0.317 56.708 56.400 -0.015 0.000 0.897 429 E CB -0.302 29.390 29.700 -0.013 0.000 1.043 429 E HN 0.148 8.501 8.360 -0.011 0.000 0.410 430 L N 4.915 126.125 121.223 -0.022 0.000 2.359 430 L HA 0.437 4.763 4.340 -0.022 0.000 0.256 430 L C -2.120 174.729 176.870 -0.035 0.000 1.026 430 L CA -2.578 52.246 54.840 -0.026 0.000 0.828 430 L CB 2.821 44.865 42.059 -0.025 0.000 1.406 430 L HN -0.106 8.110 8.230 -0.024 0.000 0.413 431 P HA 0.068 4.458 4.420 -0.050 0.000 0.259 431 P C -1.432 175.828 177.300 -0.066 0.000 1.635 431 P CA -0.292 62.779 63.100 -0.048 0.000 1.199 431 P CB -1.080 30.598 31.700 -0.038 0.000 1.850 432 K N 1.433 121.784 120.400 -0.082 0.000 2.553 432 K HA 0.157 4.403 4.320 -0.122 0.000 0.250 432 K C -1.206 175.302 176.600 -0.152 0.000 0.953 432 K CA -1.758 54.464 56.287 -0.108 0.000 0.800 432 K CB 2.658 35.113 32.500 -0.075 0.000 1.243 432 K HN -0.049 8.130 8.250 -0.074 0.027 0.435 433 K N 4.582 124.822 120.400 -0.267 0.000 2.312 433 K HA 0.029 4.184 4.320 -0.274 0.000 0.287 433 K C -0.048 176.403 176.600 -0.248 0.000 1.062 433 K CA -0.878 55.173 56.287 -0.392 0.000 0.934 433 K CB 0.604 32.516 32.500 -0.981 0.000 1.027 433 K HN 0.232 8.308 8.250 -0.290 0.000 0.478 434 R N 2.581 123.022 120.500 -0.099 0.000 3.179 434 R HA 0.093 4.458 4.340 0.043 0.000 0.317 434 R C -1.354 175.030 176.300 0.140 0.000 1.331 434 R CA -1.612 54.509 56.100 0.035 0.000 1.184 434 R CB -0.986 29.345 30.300 0.051 0.000 1.408 434 R HN 0.323 8.536 8.270 -0.094 0.000 0.598 435 E N -0.564 119.712 120.200 0.127 0.000 2.249 435 E HA 0.167 4.645 4.350 0.213 0.000 0.263 435 E C -1.855 174.780 176.600 0.057 0.000 0.950 435 E CA -2.610 53.906 56.400 0.194 0.000 0.827 435 E CB 3.146 33.014 29.700 0.279 0.000 1.220 435 E HN -0.575 7.707 8.360 0.020 0.089 0.411 436 L N 4.342 125.343 121.223 -0.371 0.000 2.515 436 L HA 0.057 3.935 4.340 -0.770 0.000 0.281 436 L C -1.329 175.387 176.870 -0.258 0.000 1.131 436 L CA 0.186 54.639 54.840 -0.646 0.000 0.905 436 L CB -0.240 41.251 42.059 -0.947 0.000 1.246 436 L HN 0.204 8.263 8.230 -0.286 0.000 0.463 437 C N 7.559 126.785 119.300 -0.123 0.000 2.431 437 C HA -0.225 3.770 4.460 -0.775 0.000 0.397 437 C C 0.800 175.625 174.990 -0.275 0.000 1.436 437 C CA 1.462 60.325 59.018 -0.260 0.000 1.596 437 C CB 0.830 28.652 27.740 0.136 0.000 2.550 437 C HN -0.427 7.808 8.230 0.009 0.000 0.596 438 K N 5.598 125.682 120.400 -0.526 0.000 2.504 438 K HA -0.146 3.969 4.320 -0.341 0.000 0.195 438 K C -0.546 175.726 176.600 -0.547 0.000 1.036 438 K CA 2.199 58.161 56.287 -0.541 0.000 0.984 438 K CB -0.541 31.538 32.500 -0.702 0.000 0.788 438 K HN 0.414 8.222 8.250 -0.738 0.000 0.488 439 F N -4.015 115.871 119.950 -0.106 0.000 2.490 439 F HA -0.024 4.462 4.527 -0.069 0.000 0.280 439 F C 1.231 176.993 175.800 -0.063 0.000 1.030 439 F CA 1.210 59.157 58.000 -0.089 0.000 1.367 439 F CB 0.863 39.770 39.000 -0.155 0.000 1.131 439 F HN -0.898 7.201 8.300 -0.193 0.084 0.632 440 Y N 1.092 121.364 120.300 -0.046 0.000 2.173 440 Y HA -0.450 3.893 4.550 -0.344 0.000 0.282 440 Y C 1.393 177.232 175.900 -0.103 0.000 1.192 440 Y CA 3.302 61.249 58.100 -0.254 0.000 1.176 440 Y CB -0.523 37.656 38.460 -0.468 0.000 0.969 440 Y HN -0.160 8.259 8.280 0.232 0.000 0.519 441 I N -3.540 117.048 120.570 0.029 0.000 2.229 441 I HA -0.497 3.785 4.170 0.188 0.000 0.250 441 I C 1.639 177.710 176.117 -0.077 0.000 1.096 441 I CA 2.678 64.003 61.300 0.041 0.000 1.358 441 I CB -0.075 37.958 38.000 0.054 0.000 1.047 441 I HN -0.519 7.718 8.210 0.083 0.023 0.422 442 T N -5.350 109.167 114.554 -0.062 0.000 3.042 442 T HA 0.078 4.391 4.350 -0.062 0.000 0.245 442 T C 1.196 175.830 174.700 -0.109 0.000 1.029 442 T CA 0.281 62.353 62.100 -0.047 0.000 1.120 442 T CB 1.531 70.436 68.868 0.062 0.000 0.917 442 T HN 0.083 8.192 8.240 -0.011 0.125 0.467 443 G N 1.420 110.148 108.800 -0.120 0.000 2.205 443 G HA2 -0.249 3.529 3.960 -0.302 0.000 0.180 443 G HA3 -0.249 3.619 3.960 -0.152 0.000 0.180 443 G C -1.111 173.819 174.900 0.050 0.000 1.004 443 G CA -0.439 44.575 45.100 -0.143 0.000 0.670 443 G HN -0.274 7.919 8.290 -0.070 0.055 0.496 444 F N 3.584 123.516 119.950 -0.030 0.000 2.467 444 F HA 0.330 4.834 4.527 -0.038 0.000 0.349 444 F C -1.812 173.964 175.800 -0.039 0.000 1.182 444 F CA -2.650 55.337 58.000 -0.022 0.000 1.279 444 F CB -0.964 38.029 39.000 -0.010 0.000 1.626 444 F HN -0.736 7.640 8.300 0.216 0.054 0.596 445 C N 7.961 127.084 119.300 -0.295 0.000 2.264 445 C HA 0.200 4.141 4.460 -0.864 0.000 0.322 445 C C -0.405 174.341 174.990 -0.406 0.000 1.210 445 C CA -2.046 56.715 59.018 -0.430 0.000 1.539 445 C CB -0.398 27.355 27.740 0.021 0.000 2.167 445 C HN -0.102 8.088 8.230 -0.065 0.000 0.463 446 A N 6.813 129.231 122.820 -0.670 0.000 1.881 446 A HA -0.270 3.897 4.320 -0.256 0.000 0.219 446 A C 0.512 177.994 177.584 -0.171 0.000 1.215 446 A CA 2.445 54.264 52.037 -0.363 0.000 0.648 446 A CB -0.064 18.708 19.000 -0.380 0.000 0.832 446 A HN 0.509 7.991 8.150 -1.113 0.000 0.455 447 R N -1.108 119.302 120.500 -0.151 0.000 2.242 447 R HA -0.005 4.309 4.340 -0.043 0.000 0.334 447 R C -0.954 175.352 176.300 0.010 0.000 1.071 447 R CA -0.488 55.581 56.100 -0.051 0.000 0.922 447 R CB -0.059 30.222 30.300 -0.032 0.000 1.023 447 R HN 0.162 8.295 8.270 -0.228 0.000 0.458 448 A N 5.089 127.922 122.820 0.023 0.000 1.865 448 A HA -0.066 4.352 4.320 0.163 0.000 0.216 448 A C 1.251 178.833 177.584 -0.003 0.000 1.315 448 A CA 1.628 53.706 52.037 0.068 0.000 0.605 448 A CB 0.469 19.508 19.000 0.065 0.000 0.984 448 A HN 0.127 8.280 8.150 0.005 0.000 0.470 449 E N -1.634 118.558 120.200 -0.012 0.000 2.481 449 E HA -0.172 4.140 4.350 -0.063 0.000 0.195 449 E C -0.399 176.172 176.600 -0.048 0.000 1.047 449 E CA 1.070 57.447 56.400 -0.039 0.000 0.867 449 E CB -0.308 29.381 29.700 -0.018 0.000 0.858 449 E HN 0.443 8.804 8.360 0.002 0.000 0.513 450 N N -2.707 115.972 118.700 -0.035 0.000 2.270 450 N HA 0.036 4.759 4.740 -0.029 0.000 0.198 450 N C -0.617 174.880 175.510 -0.021 0.000 1.117 450 N CA -0.264 52.770 53.050 -0.027 0.000 0.845 450 N CB -0.154 38.324 38.487 -0.015 0.000 0.980 450 N HN -0.359 7.935 8.380 -0.025 0.071 0.486 451 C N 3.414 122.685 119.300 -0.049 0.000 2.442 451 C HA 0.219 4.723 4.460 0.073 0.000 0.362 451 C C -1.206 173.766 174.990 -0.030 0.000 1.242 451 C CA -2.905 56.104 59.018 -0.015 0.000 1.741 451 C CB -0.400 27.276 27.740 -0.108 0.000 2.378 451 C HN -0.698 7.405 8.230 -0.085 0.077 0.549 452 P HA -0.030 4.337 4.420 -0.088 0.000 0.239 452 P C -1.727 175.471 177.300 -0.172 0.000 1.184 452 P CA 0.444 63.497 63.100 -0.077 0.000 0.760 452 P CB 0.020 31.658 31.700 -0.103 0.000 0.884 453 Y N -2.773 117.487 120.300 -0.067 0.000 2.565 453 Y HA 0.469 5.244 4.550 -0.030 -0.243 0.325 453 Y C 0.376 176.216 175.900 -0.100 0.000 1.221 453 Y CA -1.264 56.806 58.100 -0.049 0.000 1.316 453 Y CB 2.460 40.923 38.460 0.006 0.000 1.404 453 Y HN -0.940 7.360 8.280 0.214 0.108 0.527 454 M N -2.421 117.266 119.600 0.146 0.000 2.318 454 M HA 0.210 4.693 4.480 0.005 0.000 0.347 454 M C -0.714 175.620 176.300 0.057 0.000 1.175 454 M CA -1.060 54.287 55.300 0.078 0.000 1.075 454 M CB 1.124 33.857 32.600 0.221 0.000 1.614 454 M HN 0.344 8.768 8.290 0.224 0.000 0.456 455 H N 3.410 122.280 119.070 -0.333 0.000 2.534 455 H HA 0.018 3.597 4.556 -1.628 0.000 0.201 455 H C 1.037 176.027 175.328 -0.564 0.000 1.042 455 H CA 1.126 56.483 56.048 -1.152 0.000 1.315 455 H CB 2.995 32.011 29.762 -1.243 0.000 1.268 455 H HN 0.315 8.566 8.280 -0.048 0.000 0.474 456 G N -0.420 108.363 108.800 -0.029 0.000 2.473 456 G HA2 -0.237 3.943 3.960 0.367 0.000 0.212 456 G HA3 -0.237 3.825 3.960 0.170 0.000 0.212 456 G C 0.981 176.034 174.900 0.255 0.000 1.211 456 G CA 0.963 46.192 45.100 0.216 0.000 0.813 456 G HN 0.276 8.542 8.290 -0.041 0.000 0.541 457 D N 0.312 120.811 120.400 0.165 0.000 2.242 457 D HA -0.385 4.324 4.640 0.115 0.000 0.190 457 D C 0.360 176.781 176.300 0.202 0.000 1.012 457 D CA 2.053 56.141 54.000 0.147 0.000 0.875 457 D CB -0.336 40.526 40.800 0.104 0.000 0.922 457 D HN -0.020 8.417 8.370 0.112 0.000 0.448 458 F N 0.653 120.673 119.950 0.117 0.000 2.579 458 F HA -0.195 4.382 4.527 0.082 0.000 0.397 458 F C -1.841 174.039 175.800 0.132 0.000 1.027 458 F CA -0.802 57.268 58.000 0.117 0.000 1.217 458 F CB 0.689 39.768 39.000 0.131 0.000 0.986 458 F HN -0.493 8.028 8.300 0.377 0.006 0.551 459 P HA -0.111 4.455 4.420 -0.001 -0.147 0.271 459 P C -1.033 176.163 177.300 -0.173 0.000 1.218 459 P CA -0.839 62.155 63.100 -0.177 0.000 0.780 459 P CB 0.364 31.984 31.700 -0.133 0.000 0.901 460 C N 3.921 123.199 119.300 -0.036 0.000 2.676 460 C HA -0.057 4.284 4.460 -0.199 0.000 0.416 460 C C 0.843 175.795 174.990 -0.064 0.000 1.299 460 C CA 0.167 59.152 59.018 -0.055 0.000 2.048 460 C CB 0.799 28.594 27.740 0.091 0.000 2.713 460 C HN 0.091 8.319 8.230 -0.004 0.000 0.624 461 K N 4.414 124.787 120.400 -0.046 0.000 2.017 461 K HA -0.209 4.173 4.320 0.103 0.000 0.207 461 K C 1.381 178.010 176.600 0.048 0.000 1.035 461 K CA 3.009 59.320 56.287 0.040 0.000 0.947 461 K CB 0.175 32.693 32.500 0.030 0.000 0.749 461 K HN 0.136 8.311 8.250 -0.125 0.000 0.443 462 L N -1.615 119.635 121.223 0.045 0.000 1.991 462 L HA -0.402 3.957 4.340 0.032 0.000 0.221 462 L C 2.023 178.886 176.870 -0.011 0.000 1.079 462 L CA 2.762 57.625 54.840 0.038 0.000 0.778 462 L CB -0.348 41.754 42.059 0.071 0.000 0.893 462 L HN 0.150 8.413 8.230 0.056 0.000 0.437 463 Y N -3.170 117.006 120.300 -0.205 0.000 2.264 463 Y HA -0.550 3.730 4.550 -0.275 0.106 0.282 463 Y C 0.988 176.688 175.900 -0.332 0.000 1.204 463 Y CA 2.787 60.660 58.100 -0.379 0.000 1.228 463 Y CB -0.238 37.761 38.460 -0.769 0.000 0.971 463 Y HN -0.452 7.860 8.280 0.054 0.000 0.538 464 H N -3.952 115.057 119.070 -0.103 0.000 2.393 464 H HA 0.083 4.483 4.556 -0.259 0.000 0.307 464 H C 1.566 176.822 175.328 -0.120 0.000 1.038 464 H CA 1.972 57.933 56.048 -0.145 0.000 1.351 464 H CB 0.928 30.654 29.762 -0.058 0.000 1.464 464 H HN -0.007 8.032 8.280 -0.071 0.198 0.575 465 T N -2.587 112.004 114.554 0.062 0.000 2.668 465 T HA -0.356 4.008 4.350 0.023 0.000 0.265 465 T C 1.853 176.543 174.700 -0.017 0.000 1.041 465 T CA 2.814 64.925 62.100 0.018 0.000 1.160 465 T CB 0.387 69.265 68.868 0.017 0.000 0.857 465 T HN 0.208 8.387 8.240 0.088 0.113 0.455 466 T N -4.385 110.140 114.554 -0.049 0.000 3.010 466 T HA 0.089 4.409 4.350 -0.050 0.000 0.252 466 T C 0.771 175.397 174.700 -0.123 0.000 0.963 466 T CA 0.350 62.410 62.100 -0.066 0.000 0.952 466 T CB 2.905 71.744 68.868 -0.048 0.000 1.182 466 T HN -0.447 7.747 8.240 -0.061 0.010 0.495 467 G N 3.056 111.725 108.800 -0.218 0.000 2.905 467 G HA2 -0.202 3.534 3.960 -0.541 0.000 0.196 467 G HA3 -0.202 3.592 3.960 -0.277 0.000 0.196 467 G C -1.624 172.974 174.900 -0.504 0.000 1.044 467 G CA -0.043 44.819 45.100 -0.395 0.000 0.778 467 G HN -0.420 7.749 8.290 -0.201 0.000 0.474 468 N N 0.964 119.531 118.700 -0.220 0.000 2.405 468 N HA 0.242 4.949 4.740 -0.054 0.000 0.299 468 N C -1.646 173.871 175.510 0.012 0.000 1.075 468 N CA -0.490 52.515 53.050 -0.075 0.000 0.884 468 N CB 1.709 40.184 38.487 -0.019 0.000 1.194 468 N HN -0.590 7.697 8.380 -0.154 0.000 0.491 469 C N 2.570 121.950 119.300 0.132 0.000 2.341 469 C HA 0.207 4.734 4.460 0.112 0.000 0.338 469 C C 0.921 175.994 174.990 0.139 0.000 1.257 469 C CA -0.724 58.390 59.018 0.160 0.000 1.883 469 C CB 1.001 28.905 27.740 0.273 0.000 2.334 469 C HN 0.451 8.805 8.230 0.208 0.000 0.524 470 I N 5.778 126.413 120.570 0.108 0.000 2.226 470 I HA -0.335 3.875 4.170 0.068 0.000 0.245 470 I C 0.750 176.919 176.117 0.086 0.000 1.100 470 I CA 1.954 63.303 61.300 0.082 0.000 1.374 470 I CB 0.370 38.410 38.000 0.065 0.000 1.057 470 I HN 0.487 8.759 8.210 0.104 0.000 0.413 471 N N -0.926 117.838 118.700 0.107 0.000 2.018 471 N HA -0.234 4.540 4.740 0.056 0.000 0.196 471 N C 0.297 175.851 175.510 0.074 0.000 1.043 471 N CA 1.744 54.844 53.050 0.083 0.000 0.856 471 N CB 0.436 38.979 38.487 0.094 0.000 1.042 471 N HN -0.235 8.224 8.380 0.132 0.000 0.423 472 G N -3.152 105.718 108.800 0.118 0.000 2.341 472 G HA2 -0.184 3.853 3.960 0.130 0.000 0.196 472 G HA3 -0.184 3.812 3.960 0.061 0.000 0.196 472 G C -0.490 174.447 174.900 0.061 0.000 1.231 472 G CA -0.344 44.816 45.100 0.099 0.000 1.155 472 G HN -0.196 8.204 8.290 0.184 0.000 0.529 473 D N 1.660 122.070 120.400 0.016 0.000 2.317 473 D HA -0.034 4.568 4.640 -0.062 0.000 0.211 473 D C -0.315 175.926 176.300 -0.099 0.000 0.966 473 D CA 1.783 55.758 54.000 -0.042 0.000 0.876 473 D CB -0.066 40.726 40.800 -0.012 0.000 0.927 473 D HN 0.282 8.668 8.370 0.027 0.000 0.519 474 D N -2.186 118.173 120.400 -0.069 0.000 2.894 474 D HA 0.029 4.617 4.640 -0.088 0.000 0.248 474 D C -0.699 175.547 176.300 -0.090 0.000 1.291 474 D CA -0.885 53.070 54.000 -0.075 0.000 0.840 474 D CB -1.038 39.736 40.800 -0.044 0.000 1.044 474 D HN -0.245 8.055 8.370 -0.035 0.049 0.484 475 C N 1.127 120.338 119.300 -0.148 0.000 2.605 475 C HA 0.038 4.470 4.460 -0.048 0.000 0.404 475 C C 0.969 175.883 174.990 -0.127 0.000 1.284 475 C CA 0.454 59.406 59.018 -0.111 0.000 2.199 475 C CB 1.258 28.927 27.740 -0.119 0.000 2.647 475 C HN -0.235 7.776 8.230 -0.229 0.082 0.604 476 M N 2.395 121.902 119.600 -0.155 0.000 2.562 476 M HA 0.017 4.387 4.480 -0.183 0.000 0.257 476 M C -1.325 174.817 176.300 -0.263 0.000 1.099 476 M CA 0.484 55.618 55.300 -0.276 0.000 1.099 476 M CB -0.543 31.767 32.600 -0.484 0.000 1.427 476 M HN -0.000 8.210 8.290 -0.132 0.000 0.489 477 F N -1.192 118.809 119.950 0.085 0.000 2.497 477 F HA 0.210 4.900 4.527 0.273 0.000 0.331 477 F C 0.105 175.959 175.800 0.090 0.000 1.060 477 F CA -1.224 56.885 58.000 0.182 0.000 0.989 477 F CB 2.450 41.599 39.000 0.248 0.000 1.245 477 F HN -0.970 7.315 8.300 0.077 0.061 0.486 478 S N -1.233 114.692 115.700 0.375 0.000 2.565 478 S HA 0.045 4.560 4.470 0.075 0.000 0.276 478 S C -0.492 174.229 174.600 0.203 0.000 1.326 478 S CA -0.119 58.190 58.200 0.182 0.000 1.045 478 S CB 1.215 64.509 63.200 0.156 0.000 0.918 478 S HN 0.031 8.647 8.310 0.510 0.000 0.505 479 H N 2.452 121.422 119.070 -0.166 0.000 2.472 479 H HA 0.120 4.328 4.556 -0.579 0.000 0.287 479 H C -1.167 173.990 175.328 -0.285 0.000 1.112 479 H CA -1.090 54.688 56.048 -0.450 0.000 1.021 479 H CB 0.858 30.230 29.762 -0.650 0.000 1.635 479 H HN 0.286 8.580 8.280 0.023 0.000 0.559 480 D N 1.323 121.726 120.400 0.004 0.000 2.357 480 D HA 0.192 4.850 4.640 0.030 0.000 0.242 480 D C -1.082 175.270 176.300 0.086 0.000 1.153 480 D CA -0.855 53.167 54.000 0.036 0.000 0.918 480 D CB 0.967 41.791 40.800 0.040 0.000 1.181 480 D HN -0.239 8.074 8.370 0.031 0.075 0.435 481 P HA 0.039 4.569 4.420 0.183 0.000 0.271 481 P C -0.423 176.925 177.300 0.080 0.000 1.233 481 P CA -0.156 63.014 63.100 0.116 0.000 0.764 481 P CB 0.346 32.093 31.700 0.078 0.000 0.825 482 L N 3.130 124.403 121.223 0.084 0.000 2.581 482 L HA -0.258 4.073 4.340 -0.014 0.000 0.299 482 L C 0.817 177.674 176.870 -0.021 0.000 1.261 482 L CA 0.820 55.651 54.840 -0.015 0.000 0.866 482 L CB 0.083 42.061 42.059 -0.136 0.000 1.113 482 L HN 0.149 8.474 8.230 0.158 0.000 0.514 483 T N -2.829 111.704 114.554 -0.035 0.000 2.906 483 T HA 0.374 4.713 4.350 -0.019 0.000 0.295 483 T C 0.205 174.885 174.700 -0.034 0.000 1.061 483 T CA -1.861 60.224 62.100 -0.025 0.000 1.000 483 T CB 3.601 72.461 68.868 -0.013 0.000 1.103 483 T HN 0.608 8.817 8.240 -0.052 0.000 0.486 484 E N 3.083 123.267 120.200 -0.026 0.000 2.236 484 E HA -0.525 3.807 4.350 -0.031 0.000 0.205 484 E C 1.005 177.590 176.600 -0.026 0.000 1.028 484 E CA 3.899 60.283 56.400 -0.026 0.000 0.827 484 E CB -0.324 29.366 29.700 -0.018 0.000 0.735 484 E HN 0.644 8.992 8.360 -0.020 0.000 0.470 485 E N -2.544 117.643 120.200 -0.022 0.000 2.021 485 E HA -0.216 4.125 4.350 -0.014 0.000 0.191 485 E C 2.219 178.803 176.600 -0.027 0.000 0.971 485 E CA 2.292 58.682 56.400 -0.018 0.000 0.825 485 E CB -0.336 29.358 29.700 -0.010 0.000 0.788 485 E HN 0.012 8.323 8.360 -0.020 0.037 0.460 486 T N -0.022 114.510 114.554 -0.037 0.000 2.649 486 T HA -0.492 3.826 4.350 -0.054 0.000 0.268 486 T C 2.108 176.752 174.700 -0.093 0.000 1.036 486 T CA 3.747 65.805 62.100 -0.071 0.000 1.157 486 T CB -0.473 68.336 68.868 -0.099 0.000 0.861 486 T HN -0.551 7.671 8.240 -0.030 0.000 0.445 487 R N 0.691 121.137 120.500 -0.091 0.000 2.134 487 R HA -0.425 3.828 4.340 -0.146 0.000 0.248 487 R C 1.989 178.246 176.300 -0.071 0.000 1.143 487 R CA 2.875 58.914 56.100 -0.102 0.000 0.957 487 R CB -0.915 29.334 30.300 -0.084 0.000 0.867 487 R HN 0.441 8.556 8.270 -0.077 0.109 0.441 488 E N -2.055 118.119 120.200 -0.042 0.000 2.118 488 E HA -0.247 4.241 4.350 -0.021 -0.151 0.195 488 E C 2.633 179.233 176.600 -0.001 0.000 0.992 488 E CA 2.416 58.804 56.400 -0.019 0.000 0.804 488 E CB -0.714 28.981 29.700 -0.008 0.000 0.741 488 E HN -0.296 7.942 8.360 -0.040 0.098 0.458 489 L N -1.162 120.064 121.223 0.005 0.000 1.944 489 L HA -0.418 3.978 4.340 0.095 0.000 0.218 489 L C 2.316 179.224 176.870 0.063 0.000 1.075 489 L CA 2.931 57.809 54.840 0.064 0.000 0.767 489 L CB -0.576 41.534 42.059 0.085 0.000 0.890 489 L HN 0.100 8.194 8.230 -0.016 0.127 0.434 490 L N -1.579 119.640 121.223 -0.007 0.000 1.991 490 L HA -0.601 3.773 4.340 0.056 0.000 0.221 490 L C 2.191 179.070 176.870 0.016 0.000 1.079 490 L CA 3.465 58.304 54.840 -0.000 0.000 0.778 490 L CB -0.985 41.027 42.059 -0.078 0.000 0.893 490 L HN -0.693 7.490 8.230 -0.078 0.000 0.437 491 D N -2.389 118.006 120.400 -0.007 0.000 2.200 491 D HA -0.419 4.216 4.640 -0.009 0.000 0.192 491 D C 2.728 179.039 176.300 0.017 0.000 1.008 491 D CA 3.348 57.347 54.000 -0.002 0.000 0.872 491 D CB -0.761 40.034 40.800 -0.009 0.000 0.923 491 D HN -0.471 7.883 8.370 -0.027 0.000 0.447 492 K N -0.861 119.559 120.400 0.033 0.000 2.005 492 K HA -0.079 4.259 4.320 0.030 0.000 0.206 492 K C 2.034 178.668 176.600 0.056 0.000 1.044 492 K CA 1.925 58.237 56.287 0.043 0.000 0.942 492 K CB 0.047 32.579 32.500 0.053 0.000 0.727 492 K HN -0.340 7.821 8.250 0.036 0.112 0.439 493 M N 1.080 120.735 119.600 0.090 0.000 2.151 493 M HA -0.407 4.214 4.480 0.085 -0.090 0.256 493 M C 2.209 178.548 176.300 0.065 0.000 1.072 493 M CA 3.377 58.738 55.300 0.102 0.000 1.090 493 M CB -0.787 31.931 32.600 0.197 0.000 1.294 493 M HN -0.079 8.278 8.290 0.111 0.000 0.415 494 L N -2.609 118.648 121.223 0.058 0.000 1.955 494 L HA -0.409 3.954 4.340 0.038 0.000 0.213 494 L C 1.789 178.674 176.870 0.025 0.000 1.072 494 L CA 3.503 58.365 54.840 0.037 0.000 0.755 494 L CB -1.411 40.663 42.059 0.025 0.000 0.888 494 L HN 0.231 8.397 8.230 0.064 0.103 0.432 495 A N -1.586 121.246 122.820 0.021 0.000 1.915 495 A HA -0.522 3.805 4.320 0.011 0.000 0.220 495 A C 2.255 179.849 177.584 0.015 0.000 1.198 495 A CA 3.186 55.232 52.037 0.015 0.000 0.647 495 A CB -1.159 17.849 19.000 0.013 0.000 0.825 495 A HN -0.573 7.590 8.150 0.022 0.000 0.456 496 D N -2.181 118.231 120.400 0.020 0.000 2.078 496 D HA -0.290 4.358 4.640 0.013 0.000 0.193 496 D C 2.112 178.418 176.300 0.011 0.000 0.990 496 D CA 3.102 57.111 54.000 0.016 0.000 0.827 496 D CB -0.030 40.781 40.800 0.020 0.000 0.975 496 D HN 0.089 8.469 8.370 0.027 0.006 0.451 497 D N 0.076 120.484 120.400 0.013 0.000 2.077 497 D HA -0.288 4.355 4.640 0.004 0.000 0.193 497 D C 1.491 177.796 176.300 0.009 0.000 0.989 497 D CA 3.181 57.187 54.000 0.009 0.000 0.831 497 D CB -0.288 40.521 40.800 0.014 0.000 0.979 497 D HN -0.291 8.091 8.370 0.020 0.000 0.449 498 A N -1.458 121.369 122.820 0.012 0.000 1.882 498 A HA -0.387 3.939 4.320 0.009 0.000 0.220 498 A C 1.665 179.253 177.584 0.007 0.000 1.253 498 A CA 2.580 54.622 52.037 0.009 0.000 0.664 498 A CB -0.330 18.675 19.000 0.009 0.000 0.838 498 A HN -0.038 8.031 8.150 0.016 0.090 0.460 499 E N -1.085 119.119 120.200 0.007 0.000 2.049 499 E HA -0.289 4.063 4.350 0.004 0.000 0.198 499 E C 0.970 177.572 176.600 0.004 0.000 1.007 499 E CA 2.139 58.542 56.400 0.005 0.000 0.809 499 E CB 0.327 30.031 29.700 0.005 0.000 0.749 499 E HN -0.556 7.809 8.360 0.008 0.000 0.450 500 A N -0.343 122.479 122.820 0.004 0.000 2.807 500 A HA 0.190 4.511 4.320 0.002 0.000 0.307 500 A C -1.084 176.501 177.584 0.001 0.000 1.532 500 A CA -0.533 51.505 52.037 0.002 0.000 1.215 500 A CB -0.764 18.236 19.000 0.000 0.000 1.127 500 A HN -0.396 7.757 8.150 0.005 0.000 0.543 501 G N 0.411 109.213 108.800 0.002 0.000 2.416 501 G HA2 0.352 4.314 3.960 0.002 0.000 0.329 501 G HA3 0.352 4.314 3.960 0.003 0.000 0.329 501 G C -1.503 173.398 174.900 0.002 0.000 1.173 501 G CA -0.367 44.734 45.100 0.002 0.000 0.929 501 G HN -0.507 7.784 8.290 0.002 0.000 0.475 502 A N 2.372 125.193 122.820 0.001 0.000 2.340 502 A HA 0.301 4.621 4.320 0.001 0.000 0.331 502 A C -0.609 176.976 177.584 0.002 0.000 1.140 502 A CA -0.855 51.182 52.037 0.001 0.000 0.801 502 A CB 1.507 20.507 19.000 0.000 0.000 1.234 502 A HN 0.108 8.259 8.150 0.002 0.000 0.469 503 E N 0.397 120.599 120.200 0.002 0.000 2.354 503 E HA -0.059 4.293 4.350 0.003 0.000 0.269 503 E C -1.183 175.419 176.600 0.003 0.000 1.036 503 E CA 0.069 56.470 56.400 0.003 0.000 0.876 503 E CB 0.689 30.390 29.700 0.002 0.000 1.009 503 E HN 0.198 8.560 8.360 0.002 0.000 0.416 504 D N 2.361 122.763 120.400 0.003 0.000 2.936 504 D HA 0.238 4.880 4.640 0.003 0.000 0.238 504 D C -1.100 175.203 176.300 0.004 0.000 1.248 504 D CA -0.385 53.617 54.000 0.004 0.000 0.903 504 D CB 2.884 43.687 40.800 0.005 0.000 1.544 504 D HN 0.073 8.445 8.370 0.004 0.000 0.543 505 E N 0.712 120.913 120.200 0.003 0.000 2.485 505 E HA -0.165 4.187 4.350 0.003 0.000 0.266 505 E C -0.765 175.837 176.600 0.003 0.000 1.137 505 E CA 0.495 56.897 56.400 0.003 0.000 1.010 505 E CB 0.502 30.203 29.700 0.003 0.000 0.986 505 E HN 0.039 8.401 8.360 0.003 0.000 0.460 506 K N -0.691 119.711 120.400 0.003 0.000 2.610 506 K HA 0.291 4.613 4.320 0.004 0.000 0.278 506 K C -1.790 174.811 176.600 0.003 0.000 0.964 506 K CA -0.831 55.458 56.287 0.003 0.000 0.859 506 K CB 2.330 34.832 32.500 0.004 0.000 1.434 506 K HN 0.628 8.880 8.250 0.003 0.000 0.410 507 E N 1.004 121.206 120.200 0.003 0.000 2.432 507 E HA 0.171 4.522 4.350 0.002 0.000 0.279 507 E C -1.578 175.024 176.600 0.003 0.000 1.099 507 E CA -0.836 55.565 56.400 0.002 0.000 0.859 507 E CB 1.387 31.088 29.700 0.002 0.000 1.402 507 E HN 0.171 8.533 8.360 0.003 0.000 0.451 508 V N 2.709 122.624 119.914 0.002 0.000 2.304 508 V HA 0.108 4.230 4.120 0.003 0.000 0.269 508 V C -0.483 175.613 176.094 0.002 0.000 1.036 508 V CA -0.337 61.964 62.300 0.002 0.000 0.840 508 V CB 0.236 32.060 31.823 0.002 0.000 1.036 508 V HN 0.220 8.411 8.190 0.002 0.000 0.466 509 E N 7.549 127.750 120.200 0.002 0.000 2.508 509 E HA -0.214 4.136 4.350 0.001 0.000 0.266 509 E C -0.527 176.073 176.600 0.001 0.000 1.010 509 E CA -0.012 56.389 56.400 0.001 0.000 0.955 509 E CB 0.563 30.264 29.700 0.002 0.000 0.946 509 E HN 0.103 8.464 8.360 0.002 0.000 0.454 510 E N 1.514 121.715 120.200 0.001 0.000 2.344 510 E HA -0.113 4.238 4.350 0.001 0.000 0.270 510 E C 0.541 177.142 176.600 0.001 0.000 1.021 510 E CA -0.092 56.308 56.400 0.001 0.000 0.887 510 E CB 0.408 30.108 29.700 0.000 0.000 0.997 510 E HN 0.234 8.594 8.360 0.001 0.000 0.429 511 L N 4.218 125.441 121.223 0.001 0.000 2.072 511 L HA -0.129 4.211 4.340 0.001 0.000 0.205 511 L C 0.954 177.824 176.870 0.001 0.000 1.079 511 L CA 1.391 56.232 54.840 0.001 0.000 0.752 511 L CB 0.632 42.692 42.059 0.001 0.000 0.906 511 L HN 0.176 8.407 8.230 0.001 0.000 0.436 512 K N -1.541 118.860 120.400 0.000 0.000 2.636 512 K HA 0.056 4.376 4.320 0.000 0.000 0.286 512 K C -1.344 175.256 176.600 0.000 0.000 1.100 512 K CA -0.181 56.107 56.287 0.000 0.000 0.991 512 K CB 0.139 32.640 32.500 0.000 0.000 1.323 512 K HN -0.573 7.677 8.250 0.001 0.000 0.478 513 K N 3.963 124.363 120.400 -0.000 0.000 2.185 513 K HA 0.038 4.358 4.320 0.000 0.000 0.271 513 K C -0.100 176.500 176.600 -0.000 0.000 1.013 513 K CA -0.017 56.270 56.287 -0.000 0.000 0.943 513 K CB 1.056 33.555 32.500 -0.000 0.000 0.998 513 K HN -0.071 8.179 8.250 -0.000 0.000 0.468 514 S N 1.088 116.788 115.700 -0.000 0.000 2.558 514 S HA -0.107 4.363 4.470 -0.000 0.000 0.291 514 S C 0.295 174.894 174.600 -0.000 0.000 1.306 514 S CA 0.581 58.781 58.200 -0.000 0.000 1.056 514 S CB 0.541 63.740 63.200 -0.000 0.000 0.836 514 S HN 0.023 8.333 8.310 -0.000 0.000 0.504 515 G N 1.604 110.404 108.800 -0.000 0.000 2.563 515 G HA2 0.535 4.495 3.960 -0.001 0.000 0.302 515 G HA3 0.535 4.495 3.960 -0.001 0.000 0.302 515 G C -2.297 172.602 174.900 -0.001 0.000 1.301 515 G CA -1.539 43.560 45.100 -0.001 0.000 0.965 515 G HN 0.433 8.723 8.290 -0.000 0.000 0.480 516 P HA 0.390 4.809 4.420 -0.001 0.000 0.288 516 P C -1.049 176.250 177.300 -0.001 0.000 1.291 516 P CA -0.272 62.828 63.100 -0.001 0.000 0.766 516 P CB 1.307 33.006 31.700 -0.001 0.000 1.242 517 S N -1.818 113.881 115.700 -0.001 0.000 2.648 517 S HA 0.190 4.659 4.470 -0.001 0.000 0.305 517 S C -1.008 173.591 174.600 -0.001 0.000 1.094 517 S CA -0.268 57.932 58.200 -0.001 0.000 0.983 517 S CB 1.020 64.220 63.200 -0.001 0.000 1.101 517 S HN -0.117 8.192 8.310 -0.001 0.000 0.514 518 S N 1.547 117.247 115.700 -0.001 0.000 2.571 518 S HA 0.338 4.808 4.470 -0.001 0.000 0.284 518 S C -1.211 173.389 174.600 -0.001 0.000 1.128 518 S CA 0.014 58.213 58.200 -0.001 0.000 0.970 518 S CB 0.700 63.900 63.200 -0.001 0.000 1.039 518 S HN 0.156 8.466 8.310 -0.001 0.000 0.485 519 G N 0.000 108.800 108.800 -0.001 0.000 5.446 519 G HA2 0.000 nan 3.960 nan 0.000 0.244 519 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 519 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 519 G HN 0.000 8.290 8.290 -0.001 0.000 0.925