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 2cph_1_A DATA FIRST_RESID 447 DATA SEQUENCE GSSGSSGQVP KKQTTSKILV RNIPFQANQR EIRELFSTFG ELKTVRLPKK DATA SEQUENCE MTGTGAHRGF GFVDFITKQD AKKAFNALCH STHLYGRRLV LEWADSEVTV DATA SEQUENCE QSGPSSG 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 447 G HA2 0.000 nan 3.960 nan 0.000 0.244 447 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 447 G C 0.000 174.915 174.900 0.025 0.000 0.946 447 G CA 0.000 45.114 45.100 0.023 0.000 0.502 448 S N 3.837 119.555 115.700 0.031 0.000 2.532 448 S HA 0.200 4.686 4.470 0.028 0.000 0.256 448 S C -0.347 174.274 174.600 0.036 0.000 1.298 448 S CA -0.129 58.091 58.200 0.033 0.000 1.166 448 S CB 0.372 63.596 63.200 0.040 0.000 1.022 448 S HN 0.044 8.375 8.310 0.035 0.000 0.480 449 S N 7.276 122.993 115.700 0.028 0.000 2.488 449 S HA 0.158 4.646 4.470 0.030 0.000 0.310 449 S C 0.032 174.645 174.600 0.020 0.000 1.093 449 S CA 0.070 58.285 58.200 0.025 0.000 1.129 449 S CB 0.651 63.862 63.200 0.019 0.000 0.989 449 S HN 0.343 8.667 8.310 0.024 0.000 0.479 450 G N 4.145 112.959 108.800 0.023 0.000 4.649 450 G HA2 0.237 4.206 3.960 0.014 0.000 0.312 450 G HA3 0.237 4.212 3.960 0.023 0.000 0.312 450 G C -0.644 174.261 174.900 0.008 0.000 1.403 450 G CA -0.257 44.853 45.100 0.018 0.000 1.248 450 G HN 0.387 8.695 8.290 0.030 0.000 0.581 451 S N 1.071 116.773 115.700 0.002 0.000 2.921 451 S HA 0.269 4.729 4.470 -0.016 0.000 0.244 451 S C -0.589 174.005 174.600 -0.011 0.000 1.291 451 S CA 0.079 58.274 58.200 -0.009 0.000 1.010 451 S CB -0.655 62.538 63.200 -0.011 0.000 1.255 451 S HN -0.098 8.163 8.310 0.005 0.051 0.492 452 S N 2.724 118.417 115.700 -0.012 0.000 2.615 452 S HA 0.385 4.847 4.470 -0.013 0.000 0.269 452 S C -1.139 173.453 174.600 -0.013 0.000 1.161 452 S CA -0.142 58.052 58.200 -0.011 0.000 0.817 452 S CB 2.049 65.246 63.200 -0.005 0.000 1.131 452 S HN 0.013 8.316 8.310 -0.012 0.000 0.467 453 G N 0.190 108.982 108.800 -0.013 0.000 2.335 453 G HA2 -0.153 3.801 3.960 -0.010 0.000 0.592 453 G HA3 -0.153 3.798 3.960 -0.016 0.000 0.592 453 G C -1.828 173.063 174.900 -0.016 0.000 1.442 453 G CA -0.599 44.493 45.100 -0.013 0.000 0.976 453 G HN -0.132 8.151 8.290 -0.011 0.000 0.652 454 Q N -0.982 118.810 119.800 -0.014 0.000 2.861 454 Q HA -0.141 4.191 4.340 -0.013 0.000 0.240 454 Q C 0.462 176.450 176.000 -0.019 0.000 1.162 454 Q CA 0.110 55.904 55.803 -0.014 0.000 1.078 454 Q CB 0.616 29.347 28.738 -0.012 0.000 1.349 454 Q HN -0.117 8.146 8.270 -0.012 0.000 0.595 455 V N -3.947 115.956 119.914 -0.018 0.000 2.953 455 V HA -0.156 3.950 4.120 -0.022 0.000 0.304 455 V C -1.159 174.920 176.094 -0.026 0.000 1.138 455 V CA -0.440 61.847 62.300 -0.021 0.000 1.266 455 V CB -0.121 31.691 31.823 -0.018 0.000 0.923 455 V HN 0.033 8.214 8.190 -0.015 0.000 0.505 456 P HA 0.036 4.429 4.420 -0.045 0.000 0.271 456 P C -0.973 176.304 177.300 -0.037 0.000 1.216 456 P CA -0.072 63.003 63.100 -0.041 0.000 0.771 456 P CB 0.510 32.181 31.700 -0.047 0.000 0.864 457 K N 3.400 123.776 120.400 -0.041 0.000 2.143 457 K HA 0.105 4.407 4.320 -0.029 0.000 0.272 457 K C 0.726 177.303 176.600 -0.040 0.000 1.001 457 K CA -0.744 55.522 56.287 -0.035 0.000 0.915 457 K CB 0.743 33.224 32.500 -0.031 0.000 1.047 457 K HN 0.106 8.328 8.250 -0.047 0.000 0.458 458 K N 1.346 121.727 120.400 -0.032 0.000 2.030 458 K HA -0.379 3.920 4.320 -0.034 0.000 0.222 458 K C 0.984 177.560 176.600 -0.040 0.000 1.056 458 K CA 2.171 58.439 56.287 -0.032 0.000 0.957 458 K CB 0.167 32.654 32.500 -0.023 0.000 0.727 458 K HN 0.327 8.561 8.250 -0.026 0.000 0.452 459 Q N -0.153 119.626 119.800 -0.035 0.000 2.279 459 Q HA -0.028 4.287 4.340 -0.042 0.000 0.256 459 Q C -0.916 175.049 176.000 -0.057 0.000 0.937 459 Q CA -0.195 55.585 55.803 -0.038 0.000 0.933 459 Q CB 0.728 29.454 28.738 -0.020 0.000 1.189 459 Q HN -0.428 7.825 8.270 -0.028 0.000 0.417 460 T N 4.028 118.530 114.554 -0.087 0.000 2.913 460 T HA 0.086 4.366 4.350 -0.117 0.000 0.287 460 T C 0.255 174.885 174.700 -0.118 0.000 1.008 460 T CA -0.563 61.458 62.100 -0.132 0.000 1.067 460 T CB 1.310 70.048 68.868 -0.216 0.000 0.996 460 T HN 0.052 8.240 8.240 -0.087 0.000 0.513 461 T N 5.925 120.406 114.554 -0.122 0.000 2.751 461 T HA -0.076 4.271 4.350 -0.006 0.000 0.279 461 T C -0.300 174.381 174.700 -0.031 0.000 0.941 461 T CA 1.198 63.269 62.100 -0.050 0.000 1.192 461 T CB -0.151 68.704 68.868 -0.021 0.000 0.883 461 T HN 0.076 8.232 8.240 -0.141 0.000 0.534 462 S N 6.198 121.943 115.700 0.076 0.000 2.835 462 S HA 0.080 4.726 4.470 0.292 0.000 0.286 462 S C -1.213 173.593 174.600 0.344 0.000 1.194 462 S CA -0.477 57.863 58.200 0.234 0.000 1.031 462 S CB -0.571 62.735 63.200 0.177 0.000 1.216 462 S HN 0.282 8.631 8.310 0.065 0.000 0.502 463 K N 5.357 126.054 120.400 0.496 0.000 2.637 463 K HA 0.310 4.800 4.320 0.283 0.000 0.248 463 K C -2.254 174.482 176.600 0.227 0.000 0.971 463 K CA -0.270 56.224 56.287 0.345 0.000 0.858 463 K CB 3.226 35.909 32.500 0.305 0.000 1.170 463 K HN -0.415 8.300 8.250 0.774 0.000 0.443 464 I N 4.685 125.282 120.570 0.045 0.000 2.291 464 I HA 0.015 3.981 4.170 -0.339 0.000 0.290 464 I C -2.136 173.882 176.117 -0.165 0.000 1.050 464 I CA -0.249 60.947 61.300 -0.173 0.000 1.245 464 I CB 0.951 38.841 38.000 -0.183 0.000 1.405 464 I HN 0.465 8.749 8.210 0.124 0.000 0.478 465 L N 10.125 131.246 121.223 -0.171 0.000 2.283 465 L HA 0.710 4.940 4.340 -0.461 -0.167 0.281 465 L C -2.001 174.725 176.870 -0.239 0.000 1.033 465 L CA -1.551 53.094 54.840 -0.324 0.000 0.848 465 L CB 1.645 43.481 42.059 -0.373 0.000 1.226 465 L HN 0.431 8.586 8.230 -0.125 0.000 0.429 466 V N 8.562 128.336 119.914 -0.233 0.000 2.432 466 V HA 0.194 4.401 4.120 -0.070 -0.129 0.271 466 V C -1.865 174.172 176.094 -0.096 0.000 1.046 466 V CA -0.906 61.333 62.300 -0.102 0.000 0.945 466 V CB 1.061 32.890 31.823 0.010 0.000 0.992 466 V HN 0.589 8.598 8.190 -0.301 0.000 0.471 467 R N 7.434 127.902 120.500 -0.055 0.000 2.875 467 R HA 0.455 4.909 4.340 -0.008 -0.118 0.251 467 R C -0.277 176.017 176.300 -0.010 0.000 1.123 467 R CA -1.839 54.246 56.100 -0.024 0.000 1.064 467 R CB 2.866 33.153 30.300 -0.023 0.000 1.205 467 R HN 0.741 8.980 8.270 -0.051 0.000 0.503 468 N N -2.138 116.558 118.700 -0.007 0.000 2.758 468 N HA -0.384 4.347 4.740 -0.015 0.000 0.248 468 N C -1.537 173.975 175.510 0.003 0.000 1.076 468 N CA 0.791 53.836 53.050 -0.009 0.000 0.696 468 N CB -0.436 38.043 38.487 -0.012 0.000 0.979 468 N HN 0.035 8.412 8.380 -0.005 0.000 0.550 469 I N -2.563 118.012 120.570 0.009 0.000 2.474 469 I HA 0.116 4.327 4.170 0.068 0.000 0.287 469 I C -1.884 174.254 176.117 0.035 0.000 1.048 469 I CA -2.131 59.204 61.300 0.058 0.000 1.383 469 I CB 0.869 38.942 38.000 0.121 0.000 1.412 469 I HN -0.181 7.912 8.210 -0.005 0.114 0.531 470 P HA 0.031 4.494 4.420 0.072 0.000 0.272 470 P C 0.043 177.311 177.300 -0.053 0.000 1.223 470 P CA -0.801 62.330 63.100 0.052 0.000 0.784 470 P CB 0.739 32.528 31.700 0.147 0.000 0.923 471 F N -0.774 119.159 119.950 -0.028 0.000 2.494 471 F HA -0.165 4.401 4.527 0.064 0.000 0.298 471 F C 0.699 176.334 175.800 -0.274 0.000 1.106 471 F CA 2.163 60.122 58.000 -0.068 0.000 1.452 471 F CB -0.120 38.864 39.000 -0.027 0.000 1.085 471 F HN 0.306 8.823 8.300 0.363 0.000 0.569 472 Q N -2.714 116.917 119.800 -0.281 0.000 2.302 472 Q HA -0.087 4.018 4.340 -0.392 0.000 0.202 472 Q C -0.110 175.608 176.000 -0.470 0.000 0.936 472 Q CA 0.415 55.850 55.803 -0.613 0.000 0.886 472 Q CB -0.136 27.706 28.738 -1.494 0.000 0.986 472 Q HN -0.256 7.793 8.270 -0.242 0.076 0.487 473 A N 0.372 123.035 122.820 -0.262 0.000 2.462 473 A HA -0.165 4.282 4.320 0.212 0.000 0.243 473 A C -1.685 175.747 177.584 -0.254 0.000 1.076 473 A CA 0.851 52.867 52.037 -0.034 0.000 0.773 473 A CB 0.604 19.646 19.000 0.070 0.000 1.010 473 A HN -0.464 7.415 8.150 -0.250 0.122 0.493 474 N N 0.983 119.627 118.700 -0.093 0.000 2.629 474 N HA 0.114 4.737 4.740 -0.194 0.000 0.279 474 N C 0.324 175.825 175.510 -0.014 0.000 1.344 474 N CA -1.215 51.776 53.050 -0.098 0.000 0.789 474 N CB 3.062 41.513 38.487 -0.060 0.000 1.508 474 N HN -0.299 8.089 8.380 0.013 0.000 0.516 475 Q N 2.146 121.946 119.800 -0.000 0.000 2.012 475 Q HA -0.384 3.965 4.340 0.014 0.000 0.211 475 Q C 1.810 177.820 176.000 0.017 0.000 1.009 475 Q CA 4.819 60.629 55.803 0.011 0.000 0.866 475 Q CB -0.220 28.522 28.738 0.007 0.000 0.945 475 Q HN 0.631 8.898 8.270 -0.005 0.000 0.414 476 R N -2.512 117.996 120.500 0.013 0.000 2.117 476 R HA -0.317 4.030 4.340 0.013 0.000 0.243 476 R C 2.370 178.687 176.300 0.029 0.000 1.143 476 R CA 2.811 58.921 56.100 0.016 0.000 0.968 476 R CB -1.396 28.911 30.300 0.011 0.000 0.863 476 R HN 0.416 8.691 8.270 0.008 0.000 0.444 477 E N -0.495 119.728 120.200 0.038 0.000 2.033 477 E HA -0.224 4.151 4.350 0.042 0.000 0.199 477 E C 2.429 179.074 176.600 0.076 0.000 1.011 477 E CA 2.903 59.336 56.400 0.055 0.000 0.815 477 E CB -0.831 28.920 29.700 0.085 0.000 0.755 477 E HN 0.015 8.295 8.360 0.030 0.098 0.451 478 I N -0.972 119.659 120.570 0.102 0.000 2.202 478 I HA -0.390 3.931 4.170 0.251 0.000 0.242 478 I C 2.136 178.374 176.117 0.201 0.000 1.091 478 I CA 2.239 63.652 61.300 0.189 0.000 1.368 478 I CB -1.407 36.682 38.000 0.149 0.000 1.058 478 I HN -0.346 7.910 8.210 0.077 0.000 0.410 479 R N 0.028 120.584 120.500 0.093 0.000 2.168 479 R HA -0.493 3.865 4.340 0.029 0.000 0.242 479 R C 2.571 178.917 176.300 0.076 0.000 1.123 479 R CA 3.276 59.408 56.100 0.054 0.000 0.928 479 R CB -0.875 29.435 30.300 0.015 0.000 0.873 479 R HN 0.430 8.738 8.270 0.063 0.000 0.434 480 E N -1.463 118.766 120.200 0.050 0.000 2.047 480 E HA -0.288 4.068 4.350 0.010 0.000 0.191 480 E C 2.410 179.023 176.600 0.023 0.000 0.987 480 E CA 2.658 59.070 56.400 0.020 0.000 0.799 480 E CB -0.453 29.242 29.700 -0.009 0.000 0.752 480 E HN -0.530 7.853 8.360 0.040 0.000 0.449 481 L N -0.579 120.667 121.223 0.038 0.000 2.123 481 L HA -0.372 3.902 4.340 -0.110 0.000 0.217 481 L C 0.444 177.275 176.870 -0.065 0.000 1.081 481 L CA 2.820 57.643 54.840 -0.030 0.000 0.772 481 L CB -0.340 41.733 42.059 0.024 0.000 0.890 481 L HN -0.311 7.952 8.230 0.055 0.000 0.437 482 F N -6.156 113.847 119.950 0.089 0.000 2.383 482 F HA -0.002 4.819 4.527 0.490 0.000 0.287 482 F C 2.168 178.070 175.800 0.170 0.000 1.069 482 F CA 2.537 60.690 58.000 0.256 0.000 1.402 482 F CB 1.441 40.573 39.000 0.219 0.000 1.116 482 F HN -0.451 8.056 8.300 0.378 0.020 0.549 483 S N 1.948 117.751 115.700 0.171 0.000 2.380 483 S HA -0.411 4.268 4.470 -0.025 -0.224 0.229 483 S C 2.641 177.277 174.600 0.059 0.000 1.043 483 S CA 3.166 61.393 58.200 0.045 0.000 1.038 483 S CB -0.045 63.154 63.200 -0.001 0.000 0.872 483 S HN 0.553 8.809 8.310 0.175 0.159 0.456 484 T N 1.527 116.063 114.554 -0.030 0.000 2.760 484 T HA -0.296 4.002 4.350 -0.087 0.000 0.269 484 T C 1.684 176.321 174.700 -0.105 0.000 1.047 484 T CA 3.448 65.464 62.100 -0.140 0.000 1.139 484 T CB -0.164 68.512 68.868 -0.320 0.000 0.855 484 T HN 0.131 8.342 8.240 -0.039 0.005 0.471 485 F N -0.706 119.322 119.950 0.130 0.000 2.293 485 F HA -0.121 4.473 4.527 0.112 0.000 0.297 485 F C -0.751 175.195 175.800 0.244 0.000 1.089 485 F CA 1.717 59.827 58.000 0.183 0.000 1.377 485 F CB 1.097 40.248 39.000 0.252 0.000 1.051 485 F HN -0.154 8.079 8.300 0.140 0.151 0.511 486 G N -6.626 102.446 108.800 0.453 0.000 2.356 486 G HA2 -0.070 4.031 3.960 0.235 0.000 0.294 486 G HA3 -0.070 4.178 3.960 0.479 0.000 0.294 486 G C -3.075 171.906 174.900 0.135 0.000 1.423 486 G CA -0.463 44.840 45.100 0.339 0.000 0.806 486 G HN -0.768 7.652 8.290 0.404 0.112 0.527 487 E N 0.117 120.371 120.200 0.091 0.000 2.415 487 E HA -0.194 4.135 4.350 -0.034 0.000 0.263 487 E C -0.825 175.668 176.600 -0.177 0.000 0.995 487 E CA 0.528 56.918 56.400 -0.017 0.000 0.915 487 E CB 0.373 30.090 29.700 0.027 0.000 0.951 487 E HN 0.153 8.599 8.360 0.144 0.000 0.449 488 L N 6.489 127.561 121.223 -0.252 0.000 2.296 488 L HA 0.278 4.343 4.340 -0.600 -0.085 0.286 488 L C 0.406 177.177 176.870 -0.164 0.000 1.023 488 L CA -1.076 53.538 54.840 -0.376 0.000 0.812 488 L CB 0.927 42.752 42.059 -0.390 0.000 1.223 488 L HN 0.480 8.613 8.230 -0.163 0.000 0.421 489 K N 2.892 123.228 120.400 -0.108 0.000 2.009 489 K HA -0.220 4.088 4.320 -0.021 0.000 0.210 489 K C 0.236 176.811 176.600 -0.042 0.000 1.049 489 K CA 2.392 58.658 56.287 -0.035 0.000 0.929 489 K CB 0.388 32.895 32.500 0.011 0.000 0.714 489 K HN 0.639 8.703 8.250 -0.120 0.114 0.440 490 T N -3.108 111.414 114.554 -0.054 0.000 3.579 490 T HA 0.071 4.393 4.350 -0.046 0.000 0.360 490 T C -2.464 172.206 174.700 -0.049 0.000 1.285 490 T CA -0.409 61.665 62.100 -0.044 0.000 1.127 490 T CB 1.167 70.019 68.868 -0.027 0.000 1.244 490 T HN -0.682 7.518 8.240 -0.066 0.000 0.476 491 V N 8.181 128.065 119.914 -0.050 0.000 2.333 491 V HA 0.289 4.516 4.120 -0.060 -0.143 0.274 491 V C -0.422 175.656 176.094 -0.027 0.000 1.028 491 V CA -0.634 61.637 62.300 -0.049 0.000 0.851 491 V CB 0.430 32.224 31.823 -0.049 0.000 1.000 491 V HN 0.303 8.466 8.190 -0.046 0.000 0.456 492 R N 8.586 129.081 120.500 -0.008 0.000 2.346 492 R HA 0.293 4.621 4.340 -0.020 0.000 0.311 492 R C -1.611 174.663 176.300 -0.042 0.000 0.983 492 R CA -1.055 55.040 56.100 -0.008 0.000 0.880 492 R CB 1.323 31.625 30.300 0.004 0.000 1.100 492 R HN 0.384 8.662 8.270 0.014 0.000 0.453 493 L N 3.060 124.243 121.223 -0.066 0.000 2.434 493 L HA 0.423 4.608 4.340 -0.259 0.000 0.260 493 L C -1.800 175.007 176.870 -0.104 0.000 0.983 493 L CA -2.638 52.128 54.840 -0.124 0.000 0.820 493 L CB 3.403 45.447 42.059 -0.025 0.000 1.361 493 L HN 0.305 8.512 8.230 -0.038 0.000 0.410 494 P HA 0.095 4.524 4.420 0.015 0.000 0.271 494 P C -1.636 175.702 177.300 0.063 0.000 1.220 494 P CA -0.498 62.572 63.100 -0.050 0.000 0.768 494 P CB 0.430 32.095 31.700 -0.059 0.000 0.848 495 K N 2.172 122.617 120.400 0.074 0.000 2.221 495 K HA 0.131 4.516 4.320 0.108 0.000 0.258 495 K C -0.119 176.534 176.600 0.089 0.000 0.944 495 K CA -1.981 54.357 56.287 0.085 0.000 0.823 495 K CB 1.990 34.524 32.500 0.056 0.000 1.113 495 K HN 0.004 8.295 8.250 0.068 0.000 0.431 496 K N 7.725 128.184 120.400 0.099 0.000 2.504 496 K HA -0.264 4.229 4.320 0.105 -0.109 0.278 496 K C -1.067 175.573 176.600 0.066 0.000 1.025 496 K CA 1.250 57.592 56.287 0.091 0.000 1.093 496 K CB 0.341 32.893 32.500 0.087 0.000 0.873 496 K HN 0.363 8.677 8.250 0.108 0.000 0.483 497 M N 5.986 125.623 119.600 0.062 0.000 2.591 497 M HA 0.192 4.698 4.480 0.042 0.000 0.306 497 M C -1.112 175.212 176.300 0.041 0.000 1.190 497 M CA -0.924 54.404 55.300 0.047 0.000 0.889 497 M CB 2.835 35.463 32.600 0.047 0.000 1.728 497 M HN 0.318 8.650 8.290 0.070 0.000 0.458 498 T N 4.526 119.099 114.554 0.032 0.000 2.476 498 T HA -0.209 4.157 4.350 0.026 0.000 0.236 498 T C -0.477 174.239 174.700 0.026 0.000 1.100 498 T CA 1.485 63.601 62.100 0.026 0.000 1.485 498 T CB -0.135 68.745 68.868 0.020 0.000 1.093 498 T HN 0.305 8.562 8.240 0.030 0.000 0.495 499 G N 4.156 112.974 108.800 0.029 0.000 2.359 499 G HA2 -0.122 3.851 3.960 0.022 0.000 0.293 499 G HA3 -0.122 3.854 3.960 0.028 0.000 0.293 499 G C -2.168 172.753 174.900 0.034 0.000 1.300 499 G CA -0.640 44.477 45.100 0.028 0.000 0.888 499 G HN -0.542 7.767 8.290 0.031 0.000 0.541 500 T N -1.949 112.624 114.554 0.032 0.000 2.916 500 T HA -0.099 4.272 4.350 0.035 0.000 0.303 500 T C 0.810 175.545 174.700 0.058 0.000 1.025 500 T CA 0.429 62.552 62.100 0.038 0.000 1.142 500 T CB 0.420 69.305 68.868 0.030 0.000 0.947 500 T HN 0.170 8.426 8.240 0.026 0.000 0.544 501 G N 2.490 111.338 108.800 0.080 0.000 3.295 501 G HA2 -0.207 3.858 3.960 0.176 0.000 0.686 501 G HA3 -0.207 3.826 3.960 0.121 0.000 0.686 501 G C -0.914 174.069 174.900 0.137 0.000 0.958 501 G CA -0.735 44.443 45.100 0.130 0.000 0.787 501 G HN 0.030 8.360 8.290 0.066 0.000 0.523 502 A N 2.046 124.984 122.820 0.196 0.000 1.982 502 A HA -0.027 4.372 4.320 0.133 0.000 0.217 502 A C -0.772 176.937 177.584 0.208 0.000 1.457 502 A CA 0.712 52.859 52.037 0.183 0.000 0.654 502 A CB 1.024 20.138 19.000 0.190 0.000 1.150 502 A HN 0.053 8.365 8.150 0.269 0.000 0.509 503 H N 1.149 120.302 119.070 0.139 0.000 2.595 503 H HA 0.177 4.770 4.556 0.062 0.000 0.313 503 H C -0.956 174.336 175.328 -0.060 0.000 1.023 503 H CA -1.230 54.845 56.048 0.044 0.000 1.218 503 H CB 0.835 30.599 29.762 0.003 0.000 1.403 503 H HN -0.017 8.507 8.280 0.406 0.000 0.477 504 R N 5.377 125.670 120.500 -0.345 0.000 2.995 504 R HA -0.147 4.070 4.340 -0.204 0.000 0.287 504 R C 0.945 176.949 176.300 -0.494 0.000 1.168 504 R CA -0.395 55.553 56.100 -0.253 0.000 1.183 504 R CB 0.642 30.989 30.300 0.078 0.000 1.157 504 R HN 0.338 8.510 8.270 -0.164 0.000 0.577 505 G N -0.224 108.464 108.800 -0.187 0.000 4.126 505 G HA2 0.196 4.149 3.960 -0.176 0.000 0.282 505 G HA3 0.196 4.083 3.960 -0.121 0.000 0.282 505 G C -2.363 172.576 174.900 0.065 0.000 1.221 505 G CA -0.698 44.326 45.100 -0.125 0.000 1.527 505 G HN 0.381 8.608 8.290 -0.106 0.000 0.612 506 F N -1.720 118.077 119.950 -0.254 0.000 2.635 506 F HA 0.810 5.385 4.527 -0.199 -0.167 0.314 506 F C -2.728 172.959 175.800 -0.188 0.000 1.119 506 F CA -2.685 55.188 58.000 -0.212 0.000 1.000 506 F CB 2.343 41.226 39.000 -0.195 0.000 1.278 506 F HN -0.877 7.313 8.300 -0.089 0.057 0.446 507 G N 0.666 109.200 108.800 -0.444 0.000 2.682 507 G HA2 0.553 4.170 3.960 -0.572 0.000 0.300 507 G HA3 0.553 4.351 3.960 -0.270 0.000 0.300 507 G C -3.102 171.530 174.900 -0.448 0.000 1.391 507 G CA -0.752 44.082 45.100 -0.444 0.000 0.990 507 G HN 0.745 8.752 8.290 -0.300 0.103 0.501 508 F N 1.244 121.067 119.950 -0.212 0.000 2.427 508 F HA 0.333 4.797 4.527 -0.105 0.000 0.346 508 F C -1.179 174.519 175.800 -0.170 0.000 1.120 508 F CA -0.476 57.442 58.000 -0.136 0.000 1.033 508 F CB 3.348 42.302 39.000 -0.077 0.000 1.126 508 F HN 0.200 8.495 8.300 -0.009 0.000 0.462 509 V N 3.586 123.466 119.914 -0.056 0.000 2.483 509 V HA 0.267 4.305 4.120 -0.137 0.000 0.297 509 V C -2.258 173.835 176.094 -0.002 0.000 1.027 509 V CA -1.119 61.081 62.300 -0.167 0.000 0.855 509 V CB 2.922 34.398 31.823 -0.577 0.000 0.995 509 V HN 0.970 9.025 8.190 -0.059 0.100 0.424 510 D N 5.559 125.964 120.400 0.009 0.000 2.256 510 D HA 0.343 5.111 4.640 0.213 0.000 0.246 510 D C -1.459 174.881 176.300 0.067 0.000 1.042 510 D CA -2.048 52.018 54.000 0.110 0.000 0.841 510 D CB 3.525 44.370 40.800 0.075 0.000 1.223 510 D HN -0.400 7.936 8.370 -0.056 0.000 0.470 511 F N 2.256 122.248 119.950 0.070 0.000 2.497 511 F HA 0.137 4.829 4.527 0.085 -0.114 0.331 511 F C 0.631 176.478 175.800 0.077 0.000 1.060 511 F CA -1.136 56.917 58.000 0.089 0.000 0.989 511 F CB 3.050 42.125 39.000 0.125 0.000 1.245 511 F HN 0.102 8.672 8.300 0.449 0.000 0.486 512 I N -0.783 119.932 120.570 0.243 0.000 2.252 512 I HA -0.210 4.025 4.170 0.108 0.000 0.245 512 I C 0.117 176.331 176.117 0.160 0.000 1.102 512 I CA 1.897 63.289 61.300 0.154 0.000 1.385 512 I CB -0.227 37.844 38.000 0.119 0.000 1.064 512 I HN 0.115 8.482 8.210 0.262 0.000 0.414 513 T N -5.047 109.628 114.554 0.203 0.000 2.916 513 T HA 0.306 4.722 4.350 0.110 0.000 0.292 513 T C 0.101 174.883 174.700 0.136 0.000 1.064 513 T CA -1.840 60.343 62.100 0.139 0.000 1.011 513 T CB 3.047 71.978 68.868 0.105 0.000 1.152 513 T HN -0.908 7.500 8.240 0.281 0.000 0.510 514 K N 0.152 120.598 120.400 0.077 0.000 2.032 514 K HA -0.478 3.884 4.320 0.071 0.000 0.209 514 K C 2.104 178.717 176.600 0.022 0.000 1.048 514 K CA 4.239 60.551 56.287 0.041 0.000 0.927 514 K CB -0.439 32.051 32.500 -0.016 0.000 0.712 514 K HN 0.386 8.671 8.250 0.059 0.000 0.441 515 Q N -1.624 118.189 119.800 0.021 0.000 1.967 515 Q HA -0.342 3.994 4.340 -0.006 0.000 0.210 515 Q C 2.390 178.380 176.000 -0.017 0.000 1.005 515 Q CA 3.057 58.865 55.803 0.009 0.000 0.862 515 Q CB -0.828 27.926 28.738 0.027 0.000 0.939 515 Q HN 0.082 8.370 8.270 0.030 0.000 0.417 516 D N -1.336 119.081 120.400 0.028 0.000 2.203 516 D HA -0.344 4.319 4.640 0.038 0.000 0.199 516 D C 2.146 178.129 176.300 -0.529 0.000 0.997 516 D CA 3.043 57.045 54.000 0.005 0.000 0.863 516 D CB -0.931 40.091 40.800 0.370 0.000 0.928 516 D HN -0.628 7.792 8.370 0.084 0.000 0.458 517 A N -0.790 121.745 122.820 -0.475 0.000 1.929 517 A HA -0.208 3.112 4.320 -1.667 0.000 0.216 517 A C 2.138 179.641 177.584 -0.135 0.000 1.176 517 A CA 2.744 54.413 52.037 -0.614 0.000 0.628 517 A CB -0.380 18.620 19.000 0.000 0.000 0.816 517 A HN -0.413 7.536 8.150 -0.133 0.121 0.444 518 K N -0.731 119.681 120.400 0.021 0.000 2.007 518 K HA -0.248 4.291 4.320 0.364 0.000 0.206 518 K C 2.161 178.788 176.600 0.045 0.000 1.047 518 K CA 3.155 59.524 56.287 0.136 0.000 0.937 518 K CB -0.074 32.454 32.500 0.047 0.000 0.718 518 K HN 0.125 8.247 8.250 -0.026 0.112 0.438 519 K N -1.602 118.752 120.400 -0.077 0.000 2.057 519 K HA -0.294 3.970 4.320 -0.093 0.000 0.207 519 K C 2.257 178.655 176.600 -0.337 0.000 1.049 519 K CA 3.125 59.326 56.287 -0.143 0.000 0.931 519 K CB -0.305 32.132 32.500 -0.105 0.000 0.714 519 K HN 0.077 8.278 8.250 -0.081 0.000 0.440 520 A N -0.062 122.502 122.820 -0.427 0.000 1.854 520 A HA -0.285 3.252 4.320 -1.305 0.000 0.214 520 A C 1.162 178.549 177.584 -0.327 0.000 1.192 520 A CA 2.827 54.498 52.037 -0.610 0.000 0.611 520 A CB -0.412 18.401 19.000 -0.311 0.000 0.832 520 A HN -0.395 7.521 8.150 -0.389 0.000 0.442 521 F N -0.137 119.643 119.950 -0.284 0.000 2.063 521 F HA -0.560 3.885 4.527 -0.136 0.000 0.298 521 F C 1.584 177.292 175.800 -0.154 0.000 1.105 521 F CA 4.000 61.865 58.000 -0.224 0.000 1.215 521 F CB 0.172 38.948 39.000 -0.372 0.000 0.972 521 F HN 0.097 8.227 8.300 -0.094 0.114 0.483 522 N N -1.149 117.583 118.700 0.054 0.000 2.135 522 N HA -0.308 4.393 4.740 -0.065 0.000 0.186 522 N C 2.180 177.598 175.510 -0.154 0.000 1.027 522 N CA 2.722 55.760 53.050 -0.021 0.000 0.849 522 N CB -0.356 38.185 38.487 0.091 0.000 1.002 522 N HN -0.313 8.183 8.380 0.193 0.000 0.425 523 A N -0.518 122.138 122.820 -0.273 0.000 1.958 523 A HA -0.324 3.891 4.320 -0.175 0.000 0.221 523 A C 1.602 179.076 177.584 -0.184 0.000 1.178 523 A CA 2.810 54.649 52.037 -0.330 0.000 0.642 523 A CB -0.300 18.145 19.000 -0.926 0.000 0.816 523 A HN -0.110 7.748 8.150 -0.307 0.108 0.453 524 L N -5.138 115.932 121.223 -0.254 0.000 2.262 524 L HA 0.038 4.327 4.340 -0.085 0.000 0.197 524 L C 1.808 178.574 176.870 -0.175 0.000 1.073 524 L CA 1.251 55.984 54.840 -0.178 0.000 0.800 524 L CB 0.750 42.645 42.059 -0.273 0.000 0.987 524 L HN -0.398 7.601 8.230 -0.348 0.021 0.470 525 C N -0.125 118.981 119.300 -0.323 0.000 2.353 525 C HA -0.725 3.523 4.460 -0.354 0.000 0.272 525 C C 1.486 176.407 174.990 -0.115 0.000 1.165 525 C CA 4.464 63.268 59.018 -0.356 0.000 1.786 525 C CB -0.193 27.138 27.740 -0.681 0.000 2.071 525 C HN 0.125 7.992 8.230 -0.436 0.101 0.451 526 H N -0.786 118.191 119.070 -0.154 0.000 2.260 526 H HA -0.349 4.172 4.556 -0.057 0.000 0.288 526 H C -0.149 175.146 175.328 -0.055 0.000 1.094 526 H CA 2.524 58.524 56.048 -0.080 0.000 1.197 526 H CB 0.406 30.128 29.762 -0.067 0.000 1.346 526 H HN -0.344 7.940 8.280 0.003 -0.002 0.486 527 S N -3.037 112.555 115.700 -0.179 0.000 2.481 527 S HA 0.173 4.587 4.470 -0.094 0.000 0.262 527 S C -1.458 173.088 174.600 -0.090 0.000 1.061 527 S CA -0.036 58.044 58.200 -0.200 0.000 1.039 527 S CB 2.289 65.229 63.200 -0.432 0.000 1.170 527 S HN -0.591 7.681 8.310 -0.063 0.000 0.437 528 T N 8.077 122.657 114.554 0.043 0.000 2.864 528 T HA 0.296 4.649 4.350 0.006 0.000 0.299 528 T C -1.877 172.972 174.700 0.247 0.000 1.011 528 T CA -0.126 62.013 62.100 0.066 0.000 0.975 528 T CB 2.077 70.935 68.868 -0.018 0.000 0.962 528 T HN 0.344 8.625 8.240 0.067 0.000 0.448 529 H N 7.704 126.728 119.070 -0.077 0.000 2.511 529 H HA 0.674 5.436 4.556 -0.042 -0.231 0.328 529 H C -0.799 174.481 175.328 -0.080 0.000 1.044 529 H CA -1.272 54.739 56.048 -0.061 0.000 1.212 529 H CB 1.064 30.791 29.762 -0.059 0.000 1.428 529 H HN 0.423 8.779 8.280 0.127 0.000 0.483 530 L N 5.238 126.472 121.223 0.018 0.000 2.372 530 L HA 0.212 4.440 4.340 -0.186 0.000 0.274 530 L C -1.004 175.885 176.870 0.032 0.000 0.988 530 L CA -0.480 54.317 54.840 -0.072 0.000 0.833 530 L CB 1.819 43.862 42.059 -0.026 0.000 1.236 530 L HN 0.702 8.831 8.230 0.007 0.105 0.410 531 Y N 3.315 123.624 120.300 0.016 0.000 3.929 531 Y HA -0.348 4.211 4.550 0.015 0.000 0.225 531 Y C -0.147 175.760 175.900 0.010 0.000 1.200 531 Y CA 0.389 58.498 58.100 0.015 0.000 1.791 531 Y CB -2.375 36.096 38.460 0.018 0.000 1.561 531 Y HN 0.631 8.687 8.280 -0.373 0.000 0.657 532 G N -3.971 104.884 108.800 0.093 0.000 2.160 532 G HA2 -0.345 3.638 3.960 0.037 0.000 0.244 532 G HA3 -0.345 3.653 3.960 0.062 0.000 0.244 532 G C -1.170 173.721 174.900 -0.014 0.000 1.022 532 G CA -0.128 45.000 45.100 0.046 0.000 0.741 532 G HN 0.097 8.396 8.290 0.052 0.022 0.508 533 R N -1.658 118.816 120.500 -0.043 0.000 2.628 533 R HA 0.135 4.403 4.340 -0.119 0.000 0.288 533 R C -1.386 174.785 176.300 -0.216 0.000 0.980 533 R CA -1.416 54.627 56.100 -0.094 0.000 0.891 533 R CB 2.859 33.169 30.300 0.016 0.000 1.188 533 R HN -0.961 7.176 8.270 -0.005 0.130 0.450 534 R N 6.128 126.446 120.500 -0.304 0.000 2.308 534 R HA 0.217 4.526 4.340 -0.369 -0.190 0.325 534 R C -0.349 175.889 176.300 -0.103 0.000 1.161 534 R CA -0.916 55.001 56.100 -0.306 0.000 1.022 534 R CB -0.847 29.266 30.300 -0.312 0.000 1.091 534 R HN 0.454 8.575 8.270 -0.248 0.000 0.497 535 L N 6.307 127.502 121.223 -0.046 0.000 2.483 535 L HA -0.130 4.203 4.340 -0.012 0.000 0.275 535 L C -0.356 176.495 176.870 -0.032 0.000 1.220 535 L CA 0.990 55.820 54.840 -0.017 0.000 0.833 535 L CB 0.722 42.789 42.059 0.014 0.000 1.102 535 L HN 0.100 8.311 8.230 -0.031 0.000 0.490 536 V N 2.353 122.248 119.914 -0.033 0.000 2.326 536 V HA 0.135 4.219 4.120 -0.060 0.000 0.281 536 V C -1.416 174.634 176.094 -0.073 0.000 1.015 536 V CA -0.929 61.342 62.300 -0.049 0.000 0.823 536 V CB 1.492 33.298 31.823 -0.028 0.000 1.009 536 V HN 0.312 8.489 8.190 -0.022 0.000 0.436 537 L N 9.043 130.174 121.223 -0.153 0.000 2.290 537 L HA 0.081 4.333 4.340 -0.146 0.000 0.284 537 L C -0.439 176.332 176.870 -0.166 0.000 1.078 537 L CA 0.251 54.940 54.840 -0.252 0.000 0.815 537 L CB 0.610 42.331 42.059 -0.563 0.000 1.162 537 L HN 0.539 8.663 8.230 -0.177 0.000 0.435 538 E N 3.061 123.270 120.200 0.015 0.000 2.356 538 E HA 0.266 4.837 4.350 0.369 0.000 0.275 538 E C -2.023 174.651 176.600 0.123 0.000 0.904 538 E CA -1.828 54.683 56.400 0.185 0.000 0.757 538 E CB 4.344 34.113 29.700 0.116 0.000 1.232 538 E HN 0.021 8.355 8.360 -0.044 0.000 0.442 539 W N 1.220 122.637 121.300 0.195 0.000 2.485 539 W HA 0.185 5.070 4.660 0.052 -0.194 0.315 539 W C 0.606 177.158 176.519 0.056 0.000 1.304 539 W CA -0.990 56.373 57.345 0.030 0.000 1.345 539 W CB -0.087 29.285 29.460 -0.147 0.000 1.368 539 W HN 0.452 8.862 8.180 0.383 0.000 0.497 540 A N 6.319 129.299 122.820 0.268 0.000 2.591 540 A HA -0.291 4.145 4.320 0.194 0.000 0.244 540 A C -0.706 177.009 177.584 0.219 0.000 1.031 540 A CA 0.530 52.714 52.037 0.246 0.000 0.767 540 A CB 0.267 19.484 19.000 0.362 0.000 0.942 540 A HN -0.092 8.200 8.150 0.236 0.000 0.514 541 D N 0.712 121.214 120.400 0.170 0.000 2.312 541 D HA -0.078 4.630 4.640 0.114 0.000 0.252 541 D C -0.588 175.776 176.300 0.106 0.000 1.150 541 D CA 0.025 54.098 54.000 0.121 0.000 0.870 541 D CB 0.713 41.570 40.800 0.094 0.000 1.153 541 D HN -0.115 8.354 8.370 0.164 0.000 0.457 542 S N 0.906 116.653 115.700 0.078 0.000 2.651 542 S HA 0.118 4.628 4.470 0.066 0.000 0.291 542 S C -0.223 174.399 174.600 0.038 0.000 1.141 542 S CA -0.859 57.376 58.200 0.058 0.000 1.027 542 S CB 0.893 64.122 63.200 0.048 0.000 1.043 542 S HN 0.109 8.460 8.310 0.069 0.000 0.530 543 E N 3.396 123.614 120.200 0.029 0.000 2.216 543 E HA 0.128 4.490 4.350 0.020 0.000 0.279 543 E C -0.716 175.891 176.600 0.011 0.000 0.997 543 E CA -0.938 55.473 56.400 0.019 0.000 0.817 543 E CB 0.960 30.670 29.700 0.017 0.000 1.096 543 E HN 0.160 8.537 8.360 0.029 0.000 0.393 544 V N 0.940 120.859 119.914 0.008 0.000 2.415 544 V HA 0.133 4.254 4.120 0.001 0.000 0.267 544 V C 0.039 176.134 176.094 0.002 0.000 1.042 544 V CA 0.267 62.569 62.300 0.003 0.000 1.000 544 V CB -0.133 31.690 31.823 0.000 0.000 1.015 544 V HN 0.088 8.283 8.190 0.009 0.000 0.478 545 T N 6.263 120.818 114.554 0.001 0.000 2.815 545 T HA 0.233 4.583 4.350 0.000 0.000 0.289 545 T C -0.449 174.250 174.700 -0.002 0.000 1.000 545 T CA -0.540 61.559 62.100 -0.000 0.000 0.958 545 T CB 0.983 69.852 68.868 0.000 0.000 0.944 545 T HN 0.116 8.356 8.240 0.000 0.000 0.442 546 V N 7.694 127.607 119.914 -0.002 0.000 2.406 546 V HA 0.149 4.267 4.120 -0.004 0.000 0.272 546 V C -0.199 175.893 176.094 -0.003 0.000 1.043 546 V CA 0.102 62.400 62.300 -0.003 0.000 0.915 546 V CB 0.472 32.293 31.823 -0.003 0.000 0.988 546 V HN 0.331 8.520 8.190 -0.002 0.000 0.466 547 Q N 7.466 127.264 119.800 -0.003 0.000 2.312 547 Q HA 0.074 4.412 4.340 -0.003 0.000 0.236 547 Q C -0.800 175.199 176.000 -0.003 0.000 0.965 547 Q CA -0.477 55.324 55.803 -0.003 0.000 0.894 547 Q CB 1.094 29.830 28.738 -0.003 0.000 1.225 547 Q HN 0.276 8.544 8.270 -0.004 0.000 0.478 548 S N 1.189 116.887 115.700 -0.003 0.000 2.541 548 S HA -0.002 4.466 4.470 -0.003 0.000 0.219 548 S C 0.578 175.177 174.600 -0.002 0.000 1.025 548 S CA 0.172 58.371 58.200 -0.002 0.000 0.917 548 S CB 0.468 63.667 63.200 -0.002 0.000 0.859 548 S HN 0.378 8.686 8.310 -0.002 0.000 0.584 549 G N 2.674 111.473 108.800 -0.002 0.000 2.483 549 G HA2 0.174 4.132 3.960 -0.002 0.000 0.248 549 G HA3 0.174 4.132 3.960 -0.002 0.000 0.248 549 G C -1.646 173.252 174.900 -0.002 0.000 1.248 549 G CA -1.085 44.014 45.100 -0.002 0.000 0.838 549 G HN -0.236 8.053 8.290 -0.002 0.000 0.566 550 P HA 0.010 4.428 4.420 -0.003 0.000 0.282 550 P C -1.007 176.292 177.300 -0.002 0.000 1.286 550 P CA -0.657 62.441 63.100 -0.003 0.000 0.777 550 P CB 1.070 32.768 31.700 -0.002 0.000 1.184 551 S N 0.061 115.760 115.700 -0.002 0.000 2.567 551 S HA 0.127 4.596 4.470 -0.002 0.000 0.262 551 S C -0.667 173.932 174.600 -0.002 0.000 1.237 551 S CA -0.112 58.086 58.200 -0.002 0.000 1.093 551 S CB -0.267 62.931 63.200 -0.002 0.000 1.095 551 S HN 0.170 8.478 8.310 -0.003 0.000 0.489 552 S N 5.288 120.987 115.700 -0.001 0.000 2.686 552 S HA -0.093 4.377 4.470 -0.001 0.000 0.324 552 S C -0.250 174.349 174.600 -0.001 0.000 1.172 552 S CA 0.211 58.410 58.200 -0.001 0.000 1.127 552 S CB -0.454 62.745 63.200 -0.001 0.000 1.338 552 S HN 0.553 8.862 8.310 -0.002 0.000 0.547 553 G N 0.000 108.799 108.800 -0.001 0.000 5.446 553 G HA2 0.000 nan 3.960 nan 0.000 0.244 553 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 553 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 553 G HN 0.000 8.289 8.290 -0.001 0.000 0.925