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 1r4o_1_B DATA FIRST_RESID 434 DATA SEQUENCE MKPARPCLVC SDEASGCHYG VLTCGSCKVF FKRAVEGQHN YLCAGRNDCI DATA SEQUENCE IDKIRRKNCP ACRYRKCLQA GMNLEARKTK 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 434 M HA 0.000 nan 4.480 nan 0.000 0.227 434 M C 0.000 176.300 176.300 -0.000 0.000 1.140 434 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 434 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 435 K N 3.772 124.172 120.400 -0.000 0.000 2.237 435 K HA 0.498 4.823 4.320 0.009 0.000 0.270 435 K C -2.146 174.453 176.600 -0.001 0.000 1.015 435 K CA -1.152 55.134 56.287 -0.000 0.000 0.949 435 K CB 0.567 33.067 32.500 0.001 0.000 0.976 435 K HN 0.349 nan 8.250 nan 0.000 0.472 436 P HA 0.130 nan 4.420 nan 0.000 0.281 436 P C -1.150 176.148 177.300 -0.003 0.000 1.252 436 P CA -0.456 62.642 63.100 -0.003 0.000 0.778 436 P CB 1.050 32.747 31.700 -0.004 0.000 0.895 437 A N 3.806 126.624 122.820 -0.003 0.000 2.462 437 A HA 0.287 4.613 4.320 0.009 0.000 0.243 437 A C 0.581 178.163 177.584 -0.003 0.000 1.076 437 A CA -0.429 51.606 52.037 -0.002 0.000 0.773 437 A CB -0.033 18.965 19.000 -0.003 0.000 1.010 437 A HN 0.687 nan 8.150 nan 0.000 0.493 438 R N 3.535 124.034 120.500 -0.002 0.000 2.287 438 R HA 0.409 4.754 4.340 0.009 0.000 0.316 438 R C -3.059 173.240 176.300 -0.002 0.000 1.050 438 R CA -1.450 54.647 56.100 -0.004 0.000 0.983 438 R CB 1.446 31.743 30.300 -0.006 0.000 1.140 438 R HN 0.469 nan 8.270 nan 0.000 0.528 439 P HA 0.080 nan 4.420 nan 0.000 0.297 439 P C 0.062 177.361 177.300 -0.003 0.000 1.319 439 P CA -0.601 62.497 63.100 -0.003 0.000 0.810 439 P CB 1.287 32.983 31.700 -0.006 0.000 0.947 440 C N 5.664 124.967 119.300 0.005 0.000 2.419 440 C HA -0.022 4.443 4.460 0.009 0.000 0.398 440 C C 2.240 177.228 174.990 -0.003 0.000 1.498 440 C CA -0.011 59.013 59.018 0.010 0.000 1.494 440 C CB -1.705 26.047 27.740 0.020 0.000 2.485 440 C HN 0.597 nan 8.230 nan 0.000 0.608 441 L N 5.163 126.381 121.223 -0.009 0.000 2.353 441 L HA -0.073 4.273 4.340 0.009 0.000 0.220 441 L C 2.128 178.984 176.870 -0.023 0.000 1.133 441 L CA 1.056 55.885 54.840 -0.019 0.000 0.798 441 L CB -0.364 41.680 42.059 -0.026 0.000 0.922 441 L HN 0.816 nan 8.230 nan 0.000 0.445 442 V N -0.604 119.298 119.914 -0.020 0.000 2.341 442 V HA -0.192 3.934 4.120 0.009 0.000 0.240 442 V C 2.187 178.260 176.094 -0.034 0.000 1.035 442 V CA 1.549 63.832 62.300 -0.028 0.000 1.033 442 V CB 0.166 31.977 31.823 -0.021 0.000 0.678 442 V HN 0.711 nan 8.190 nan 0.000 0.464 443 C N -1.938 117.343 119.300 -0.031 0.000 3.038 443 C HA 0.497 4.963 4.460 0.009 0.000 0.279 443 C C 1.759 176.734 174.990 -0.024 0.000 1.276 443 C CA -0.017 58.979 59.018 -0.036 0.000 1.697 443 C CB 0.031 27.744 27.740 -0.045 0.000 2.032 443 C HN 0.545 nan 8.230 nan 0.000 0.636 444 S N 0.413 116.103 115.700 -0.017 0.000 2.691 444 S HA -0.204 4.271 4.470 0.009 0.000 0.262 444 S C -0.025 174.570 174.600 -0.009 0.000 1.284 444 S CA 1.609 59.801 58.200 -0.013 0.000 1.372 444 S CB -1.586 61.604 63.200 -0.017 0.000 1.693 444 S HN 0.896 nan 8.310 nan 0.000 0.647 445 D N 1.645 122.041 120.400 -0.007 0.000 2.377 445 D HA 0.297 4.942 4.640 0.009 0.000 0.245 445 D C 0.280 176.584 176.300 0.006 0.000 1.196 445 D CA -0.145 53.854 54.000 -0.001 0.000 0.962 445 D CB 0.425 41.224 40.800 -0.001 0.000 1.127 445 D HN 0.020 nan 8.370 nan 0.000 0.471 446 E N 0.304 120.510 120.200 0.009 0.000 2.383 446 E HA 0.200 4.556 4.350 0.009 0.000 0.257 446 E C -0.543 176.073 176.600 0.026 0.000 1.079 446 E CA -0.066 56.342 56.400 0.014 0.000 0.934 446 E CB 0.369 30.077 29.700 0.013 0.000 0.978 446 E HN 0.409 nan 8.360 nan 0.000 0.462 447 A N 3.216 126.050 122.820 0.024 0.000 2.386 447 A HA 0.149 4.474 4.320 0.009 0.000 0.246 447 A C 0.974 178.590 177.584 0.053 0.000 1.089 447 A CA 0.447 52.508 52.037 0.040 0.000 0.790 447 A CB 0.374 19.384 19.000 0.016 0.000 1.042 447 A HN 0.631 nan 8.150 nan 0.000 0.497 448 S N -0.477 115.285 115.700 0.103 0.000 2.819 448 S HA 0.547 5.022 4.470 0.009 0.000 0.249 448 S C 0.457 175.097 174.600 0.068 0.000 1.030 448 S CA 0.635 58.911 58.200 0.127 0.000 1.052 448 S CB -0.517 62.796 63.200 0.189 0.000 1.017 448 S HN 2.616 nan 8.310 nan 0.000 0.576 449 G N -0.031 108.697 108.800 -0.120 0.000 2.351 449 G HA2 0.139 4.105 3.960 0.009 0.000 0.353 449 G HA3 0.139 4.105 3.960 0.009 0.000 0.353 449 G C -0.926 173.623 174.900 -0.585 0.000 1.358 449 G CA -0.571 44.315 45.100 -0.356 0.000 0.995 449 G HN 0.396 nan 8.290 nan 0.000 0.611 450 C N 0.907 119.928 119.300 -0.465 0.000 2.629 450 C HA 0.581 5.046 4.460 0.009 0.000 0.410 450 C C 0.417 175.100 174.990 -0.512 0.000 1.339 450 C CA 0.346 59.158 59.018 -0.343 0.000 1.810 450 C CB -1.615 26.010 27.740 -0.191 0.000 2.549 450 C HN 0.637 nan 8.230 nan 0.000 0.589 451 H N 1.997 121.032 119.070 -0.058 0.000 2.609 451 H HA 0.337 4.901 4.556 0.013 0.000 0.344 451 H C -0.446 174.869 175.328 -0.023 0.000 1.040 451 H CA -0.675 55.305 56.048 -0.113 0.000 1.216 451 H CB 0.537 30.273 29.762 -0.043 0.000 1.529 451 H HN 0.725 nan 8.280 nan 0.000 0.519 452 Y N 1.819 122.181 120.300 0.103 0.000 3.396 452 Y HA -0.291 4.263 4.550 0.006 0.000 0.214 452 Y C 1.561 177.431 175.900 -0.051 0.000 1.203 452 Y CA 1.314 59.432 58.100 0.031 0.000 1.401 452 Y CB -1.802 36.685 38.460 0.044 0.000 1.409 452 Y HN 1.160 nan 8.280 nan 0.000 0.594 453 G N -2.660 106.163 108.800 0.038 0.000 2.179 453 G HA2 -0.046 3.919 3.960 0.009 0.000 0.220 453 G HA3 -0.046 3.919 3.960 0.009 0.000 0.220 453 G C -0.316 174.566 174.900 -0.031 0.000 0.990 453 G CA -0.316 44.782 45.100 -0.002 0.000 0.646 453 G HN 0.753 nan 8.290 nan 0.000 0.517 454 V N 0.323 120.218 119.914 -0.033 0.000 3.087 454 V HA 0.644 4.770 4.120 0.009 0.000 0.306 454 V C 0.225 176.296 176.094 -0.038 0.000 1.187 454 V CA -1.056 61.218 62.300 -0.042 0.000 0.999 454 V CB 2.046 33.836 31.823 -0.056 0.000 1.049 454 V HN 0.378 nan 8.190 nan 0.000 0.431 455 L N 3.709 124.907 121.223 -0.043 0.000 2.513 455 L HA 0.499 4.845 4.340 0.009 0.000 0.272 455 L C 0.413 177.289 176.870 0.010 0.000 1.187 455 L CA 1.490 56.307 54.840 -0.038 0.000 0.895 455 L CB 0.586 42.625 42.059 -0.034 0.000 1.147 455 L HN 1.088 nan 8.230 nan 0.000 0.483 456 T N 1.385 115.979 114.554 0.067 0.000 2.885 456 T HA 0.427 4.782 4.350 0.009 0.000 0.322 456 T C 0.157 174.963 174.700 0.176 0.000 1.387 456 T CA -0.600 61.569 62.100 0.114 0.000 1.041 456 T CB 0.269 69.223 68.868 0.144 0.000 1.287 456 T HN 0.829 nan 8.240 nan 0.000 0.491 457 C N 0.851 120.216 119.300 0.107 0.000 2.776 457 C HA 0.802 5.268 4.460 0.009 0.000 0.300 457 C C 2.410 177.450 174.990 0.082 0.000 1.462 457 C CA 0.335 59.408 59.018 0.092 0.000 2.246 457 C CB -1.091 26.678 27.740 0.049 0.000 2.203 457 C HN 1.239 nan 8.230 nan 0.000 0.701 458 G N -0.057 108.762 108.800 0.032 0.000 2.623 458 G HA2 0.041 4.007 3.960 0.009 0.000 0.214 458 G HA3 0.041 4.007 3.960 0.009 0.000 0.214 458 G C 1.482 176.384 174.900 0.004 0.000 1.138 458 G CA 0.875 45.950 45.100 -0.042 0.000 0.794 458 G HN 0.990 nan 8.290 nan 0.000 0.535 459 S N -0.082 115.643 115.700 0.041 0.000 2.395 459 S HA -0.107 4.369 4.470 0.009 0.000 0.225 459 S C 2.256 176.935 174.600 0.133 0.000 1.027 459 S CA 1.013 59.255 58.200 0.070 0.000 0.965 459 S CB -0.645 62.581 63.200 0.044 0.000 0.812 459 S HN 0.319 nan 8.310 nan 0.000 0.482 460 C N 2.177 121.555 119.300 0.130 0.000 2.457 460 C HA 0.127 4.593 4.460 0.009 0.000 0.278 460 C C 2.760 177.945 174.990 0.324 0.000 1.309 460 C CA 0.700 59.846 59.018 0.213 0.000 1.735 460 C CB -1.023 26.795 27.740 0.129 0.000 1.992 460 C HN 0.714 nan 8.230 nan 0.000 0.493 461 K N 1.060 121.604 120.400 0.240 0.000 2.001 461 K HA -0.214 4.112 4.320 0.009 0.000 0.214 461 K C 1.999 178.802 176.600 0.338 0.000 1.050 461 K CA 2.084 58.555 56.287 0.307 0.000 0.934 461 K CB -0.533 31.961 32.500 -0.010 0.000 0.718 461 K HN 0.326 nan 8.250 nan 0.000 0.443 462 V N 1.035 121.078 119.914 0.215 0.000 2.871 462 V HA -0.115 4.011 4.120 0.009 0.000 0.256 462 V C 1.805 178.019 176.094 0.201 0.000 1.082 462 V CA 1.264 63.673 62.300 0.182 0.000 1.105 462 V CB -0.559 31.332 31.823 0.114 0.000 0.713 462 V HN 0.448 nan 8.190 nan 0.000 0.473 463 F N 0.614 120.634 119.950 0.116 0.000 2.039 463 F HA -0.154 4.376 4.527 0.005 0.000 0.294 463 F C 1.950 177.829 175.800 0.132 0.000 1.130 463 F CA 2.491 60.559 58.000 0.113 0.000 1.189 463 F CB -0.842 38.234 39.000 0.126 0.000 0.983 463 F HN 0.256 nan 8.300 nan 0.000 0.471 464 F N 1.710 121.783 119.950 0.205 0.000 2.065 464 F HA -0.271 4.259 4.527 0.006 0.000 0.298 464 F C 2.500 178.172 175.800 -0.213 0.000 1.112 464 F CA 2.466 60.453 58.000 -0.023 0.000 1.212 464 F CB -0.754 38.291 39.000 0.074 0.000 0.975 464 F HN 0.038 nan 8.300 nan 0.000 0.476 465 K N 0.781 121.064 120.400 -0.194 0.000 2.034 465 K HA -0.249 4.077 4.320 0.009 0.000 0.214 465 K C 2.328 178.748 176.600 -0.299 0.000 1.051 465 K CA 2.015 58.117 56.287 -0.309 0.000 0.931 465 K CB -0.680 31.809 32.500 -0.018 0.000 0.715 465 K HN 0.298 nan 8.250 nan 0.000 0.446 466 R N -0.545 119.822 120.500 -0.223 0.000 2.073 466 R HA -0.083 4.263 4.340 0.009 0.000 0.234 466 R C 2.186 178.281 176.300 -0.342 0.000 1.134 466 R CA 1.452 57.422 56.100 -0.216 0.000 0.952 466 R CB -0.505 29.713 30.300 -0.138 0.000 0.850 466 R HN 0.332 nan 8.270 nan 0.000 0.433 467 A N 0.415 122.898 122.820 -0.563 0.000 1.859 467 A HA -0.199 4.127 4.320 0.009 0.000 0.217 467 A C 2.265 179.512 177.584 -0.562 0.000 1.198 467 A CA 2.259 53.898 52.037 -0.663 0.000 0.629 467 A CB -1.098 17.354 19.000 -0.913 0.000 0.830 467 A HN 0.330 nan 8.150 nan 0.000 0.446 468 V N -2.055 117.460 119.914 -0.664 0.000 2.343 468 V HA -0.217 3.908 4.120 0.009 0.000 0.247 468 V C 1.980 177.923 176.094 -0.251 0.000 1.051 468 V CA 2.233 64.227 62.300 -0.509 0.000 1.036 468 V CB -1.149 30.328 31.823 -0.577 0.000 0.654 468 V HN 0.555 nan 8.190 nan 0.000 0.451 469 E N 1.443 121.486 120.200 -0.263 0.000 2.153 469 E HA 0.037 4.393 4.350 0.009 0.000 0.194 469 E C 1.376 177.893 176.600 -0.137 0.000 0.988 469 E CA 1.462 57.764 56.400 -0.164 0.000 0.811 469 E CB -0.138 29.474 29.700 -0.147 0.000 0.746 469 E HN 0.777 nan 8.360 nan 0.000 0.466 470 G N 0.104 108.808 108.800 -0.161 0.000 3.247 470 G HA2 0.256 4.221 3.960 0.009 0.000 0.199 470 G HA3 0.256 4.221 3.960 0.009 0.000 0.199 470 G C -0.919 173.826 174.900 -0.259 0.000 1.172 470 G CA -0.635 44.360 45.100 -0.175 0.000 0.844 470 G HN -0.079 nan 8.290 nan 0.000 0.619 471 Q N 1.545 121.165 119.800 -0.300 0.000 2.423 471 Q HA 0.162 4.508 4.340 0.009 0.000 0.235 471 Q C -0.214 175.432 176.000 -0.591 0.000 1.100 471 Q CA -0.379 55.165 55.803 -0.433 0.000 0.908 471 Q CB 0.258 28.808 28.738 -0.314 0.000 1.312 471 Q HN 0.720 nan 8.270 nan 0.000 0.497 472 H N 0.981 119.634 119.070 -0.695 0.000 2.770 472 H HA 0.124 4.685 4.556 0.009 0.000 0.315 472 H C -0.602 174.160 175.328 -0.943 0.000 1.127 472 H CA -0.394 54.941 56.048 -1.187 0.000 1.155 472 H CB -0.251 28.880 29.762 -1.051 0.000 1.397 472 H HN 0.327 nan 8.280 nan 0.000 0.538 473 N N 1.980 120.275 118.700 -0.674 0.000 3.243 473 N HA 0.034 4.780 4.740 0.009 0.000 0.310 473 N C -0.659 174.760 175.510 -0.153 0.000 1.313 473 N CA -0.009 52.843 53.050 -0.330 0.000 1.204 473 N CB -0.611 37.736 38.487 -0.234 0.000 1.483 473 N HN 0.480 nan 8.380 nan 0.000 0.553 474 Y N -0.637 119.677 120.300 0.022 0.000 2.432 474 Y HA 0.588 5.144 4.550 0.010 0.000 0.322 474 Y C 0.648 176.581 175.900 0.055 0.000 1.246 474 Y CA -1.140 56.986 58.100 0.043 0.000 1.268 474 Y CB 1.405 39.911 38.460 0.078 0.000 1.276 474 Y HN -0.098 nan 8.280 nan 0.000 0.499 475 L N 1.213 122.569 121.223 0.222 0.000 2.370 475 L HA 0.420 4.766 4.340 0.009 0.000 0.266 475 L C -0.827 176.106 176.870 0.105 0.000 1.002 475 L CA -0.996 53.926 54.840 0.136 0.000 0.818 475 L CB 2.185 44.299 42.059 0.092 0.000 1.325 475 L HN 0.780 nan 8.230 nan 0.000 0.418 476 C N 1.757 121.108 119.300 0.086 0.000 2.593 476 C HA 0.436 4.902 4.460 0.009 0.000 0.409 476 C C 1.509 176.524 174.990 0.041 0.000 1.304 476 C CA -0.211 58.841 59.018 0.057 0.000 2.007 476 C CB 0.742 28.515 27.740 0.056 0.000 2.614 476 C HN 0.942 nan 8.230 nan 0.000 0.585 477 A N 4.147 126.983 122.820 0.028 0.000 2.218 477 A HA 0.400 4.726 4.320 0.009 0.000 0.209 477 A C 1.156 178.750 177.584 0.017 0.000 1.168 477 A CA 0.992 53.042 52.037 0.021 0.000 0.804 477 A CB -0.330 18.679 19.000 0.015 0.000 0.834 477 A HN 1.108 nan 8.150 nan 0.000 0.482 478 G N -0.975 107.835 108.800 0.017 0.000 3.341 478 G HA2 0.420 4.386 3.960 0.009 0.000 0.177 478 G HA3 0.420 4.386 3.960 0.009 0.000 0.177 478 G C 0.241 175.152 174.900 0.018 0.000 1.236 478 G CA -0.555 44.554 45.100 0.014 0.000 0.888 478 G HN 0.145 nan 8.290 nan 0.000 0.644 479 R N 0.162 120.671 120.500 0.016 0.000 2.694 479 R HA 0.290 4.635 4.340 0.009 0.000 0.334 479 R C 0.034 176.346 176.300 0.021 0.000 1.143 479 R CA 0.020 56.131 56.100 0.017 0.000 1.073 479 R CB -0.571 29.737 30.300 0.013 0.000 1.366 479 R HN 0.627 nan 8.270 nan 0.000 0.577 480 N N 1.346 120.062 118.700 0.027 0.000 2.741 480 N HA -0.174 4.572 4.740 0.009 0.000 0.250 480 N C -1.386 174.139 175.510 0.025 0.000 1.115 480 N CA 1.160 54.230 53.050 0.034 0.000 0.724 480 N CB -0.489 38.022 38.487 0.041 0.000 1.090 480 N HN 0.424 nan 8.380 nan 0.000 0.558 481 D N -1.160 119.250 120.400 0.016 0.000 3.118 481 D HA 0.231 4.876 4.640 0.009 0.000 0.286 481 D C -0.582 175.719 176.300 0.001 0.000 1.255 481 D CA -0.356 53.649 54.000 0.008 0.000 0.748 481 D CB -0.694 40.110 40.800 0.006 0.000 1.332 481 D HN 0.079 nan 8.370 nan 0.000 0.575 482 C N 1.077 120.375 119.300 -0.004 0.000 2.370 482 C HA 0.542 5.008 4.460 0.009 0.000 0.354 482 C C 0.959 175.937 174.990 -0.018 0.000 1.218 482 C CA -0.907 58.104 59.018 -0.011 0.000 2.154 482 C CB 0.353 28.083 27.740 -0.017 0.000 2.391 482 C HN 0.419 nan 8.230 nan 0.000 0.540 483 I N 2.328 122.886 120.570 -0.019 0.000 3.060 483 I HA 0.327 4.502 4.170 0.009 0.000 0.285 483 I C 0.308 176.405 176.117 -0.034 0.000 1.190 483 I CA 0.055 61.342 61.300 -0.023 0.000 1.363 483 I CB -0.287 37.701 38.000 -0.020 0.000 1.396 483 I HN 0.637 nan 8.210 nan 0.000 0.607 484 I N 1.900 122.447 120.570 -0.037 0.000 3.095 484 I HA 0.540 4.715 4.170 0.009 0.000 0.310 484 I C -1.871 174.221 176.117 -0.042 0.000 1.196 484 I CA -0.263 61.007 61.300 -0.050 0.000 0.985 484 I CB 2.368 40.331 38.000 -0.061 0.000 1.250 484 I HN 0.915 nan 8.210 nan 0.000 0.446 485 D N 3.166 123.538 120.400 -0.046 0.000 3.072 485 D HA 0.007 4.652 4.640 0.009 0.000 0.282 485 D C -0.460 175.818 176.300 -0.036 0.000 1.110 485 D CA -0.727 53.252 54.000 -0.035 0.000 0.723 485 D CB 0.548 41.332 40.800 -0.027 0.000 1.350 485 D HN 0.470 nan 8.370 nan 0.000 0.451 486 K N 0.060 120.443 120.400 -0.027 0.000 2.173 486 K HA -0.160 4.166 4.320 0.009 0.000 0.207 486 K C 1.564 178.146 176.600 -0.029 0.000 1.046 486 K CA 2.151 58.422 56.287 -0.026 0.000 0.929 486 K CB -0.286 32.205 32.500 -0.016 0.000 0.720 486 K HN 0.588 nan 8.250 nan 0.000 0.453 487 I N -0.889 119.664 120.570 -0.028 0.000 2.429 487 I HA -0.118 4.057 4.170 0.009 0.000 0.247 487 I C 1.578 177.673 176.117 -0.037 0.000 1.099 487 I CA 0.581 61.864 61.300 -0.027 0.000 1.422 487 I CB -0.594 37.393 38.000 -0.021 0.000 1.112 487 I HN 0.013 nan 8.210 nan 0.000 0.430 488 R N 2.239 122.715 120.500 -0.040 0.000 2.328 488 R HA 0.057 4.402 4.340 0.009 0.000 0.200 488 R C 1.893 178.148 176.300 -0.074 0.000 0.983 488 R CA 0.077 56.148 56.100 -0.049 0.000 1.062 488 R CB -0.406 29.869 30.300 -0.041 0.000 0.956 488 R HN 0.567 nan 8.270 nan 0.000 0.479 489 R N 1.038 121.485 120.500 -0.089 0.000 2.235 489 R HA -0.036 4.310 4.340 0.009 0.000 0.213 489 R C 0.958 177.159 176.300 -0.166 0.000 1.059 489 R CA 0.856 56.869 56.100 -0.145 0.000 0.997 489 R CB -0.162 30.041 30.300 -0.162 0.000 0.884 489 R HN 0.170 nan 8.270 nan 0.000 0.462 490 K N 1.303 121.639 120.400 -0.107 0.000 2.116 490 K HA 0.034 4.360 4.320 0.009 0.000 0.203 490 K C 1.646 178.195 176.600 -0.084 0.000 1.052 490 K CA 1.248 57.481 56.287 -0.090 0.000 0.952 490 K CB -0.190 32.280 32.500 -0.050 0.000 0.729 490 K HN 0.298 nan 8.250 nan 0.000 0.446 491 N N 0.379 119.037 118.700 -0.069 0.000 2.027 491 N HA -0.207 4.539 4.740 0.009 0.000 0.200 491 N C 0.380 175.850 175.510 -0.067 0.000 1.042 491 N CA 0.993 54.011 53.050 -0.054 0.000 0.871 491 N CB -0.180 38.282 38.487 -0.041 0.000 1.063 491 N HN 0.112 nan 8.380 nan 0.000 0.438 492 C N 1.489 120.736 119.300 -0.089 0.000 2.317 492 C HA 0.339 4.804 4.460 0.009 0.000 0.306 492 C C -1.473 173.421 174.990 -0.160 0.000 1.087 492 C CA -1.997 56.964 59.018 -0.095 0.000 1.529 492 C CB 0.278 27.986 27.740 -0.054 0.000 1.880 492 C HN 0.258 nan 8.230 nan 0.000 0.417 493 P HA -0.164 nan 4.420 nan 0.000 0.217 493 P C 1.548 178.709 177.300 -0.233 0.000 1.151 493 P CA 2.172 65.041 63.100 -0.385 0.000 0.849 493 P CB 0.231 31.401 31.700 -0.884 0.000 0.787 494 A N -1.332 121.411 122.820 -0.128 0.000 1.858 494 A HA -0.247 4.079 4.320 0.009 0.000 0.216 494 A C 2.409 180.102 177.584 0.182 0.000 1.190 494 A CA 1.930 54.069 52.037 0.169 0.000 0.617 494 A CB -1.653 17.467 19.000 0.199 0.000 0.827 494 A HN 0.229 nan 8.150 nan 0.000 0.443 495 C N -1.551 117.793 119.300 0.073 0.000 2.440 495 C HA 0.021 4.487 4.460 0.009 0.000 0.278 495 C C 2.811 177.820 174.990 0.032 0.000 1.295 495 C CA 1.040 60.085 59.018 0.045 0.000 1.738 495 C CB -1.252 26.490 27.740 0.004 0.000 1.987 495 C HN 0.662 nan 8.230 nan 0.000 0.492 496 R N -0.808 119.686 120.500 -0.011 0.000 2.092 496 R HA -0.128 4.217 4.340 0.009 0.000 0.231 496 R C 2.223 178.624 176.300 0.167 0.000 1.119 496 R CA 1.404 57.447 56.100 -0.095 0.000 0.970 496 R CB -0.451 29.547 30.300 -0.504 0.000 0.864 496 R HN 0.598 nan 8.270 nan 0.000 0.440 497 Y N 1.253 121.745 120.300 0.319 0.000 2.242 497 Y HA -0.122 4.432 4.550 0.007 0.000 0.291 497 Y C 2.017 178.064 175.900 0.245 0.000 1.137 497 Y CA 1.491 59.858 58.100 0.444 0.000 1.181 497 Y CB -0.016 38.685 38.460 0.401 0.000 0.989 497 Y HN -0.032 nan 8.280 nan 0.000 0.527 498 R N -0.279 120.242 120.500 0.034 0.000 2.115 498 R HA -0.110 4.236 4.340 0.009 0.000 0.230 498 R C 2.072 178.330 176.300 -0.070 0.000 1.111 498 R CA 1.032 57.099 56.100 -0.055 0.000 0.976 498 R CB -0.116 30.204 30.300 0.034 0.000 0.870 498 R HN 0.134 nan 8.270 nan 0.000 0.445 499 K N 0.200 120.579 120.400 -0.035 0.000 2.288 499 K HA -0.043 4.282 4.320 0.009 0.000 0.201 499 K C 1.924 178.490 176.600 -0.056 0.000 1.048 499 K CA 0.700 56.964 56.287 -0.038 0.000 0.956 499 K CB -0.069 32.412 32.500 -0.032 0.000 0.746 499 K HN 0.223 nan 8.250 nan 0.000 0.461 500 C N 0.291 119.557 119.300 -0.057 0.000 2.544 500 C HA 0.003 4.469 4.460 0.009 0.000 0.280 500 C C 2.585 177.455 174.990 -0.200 0.000 1.295 500 C CA -0.161 58.798 59.018 -0.099 0.000 1.702 500 C CB -0.661 27.150 27.740 0.118 0.000 2.090 500 C HN 0.292 nan 8.230 nan 0.000 0.493 501 L N 0.817 121.926 121.223 -0.190 0.000 1.921 501 L HA -0.208 4.138 4.340 0.009 0.000 0.219 501 L C 2.579 179.384 176.870 -0.107 0.000 1.081 501 L CA 1.866 56.614 54.840 -0.154 0.000 0.771 501 L CB -1.334 40.594 42.059 -0.217 0.000 0.888 501 L HN 0.375 nan 8.230 nan 0.000 0.433 502 Q N -1.331 118.418 119.800 -0.085 0.000 2.268 502 Q HA -0.269 4.077 4.340 0.009 0.000 0.213 502 Q C 1.593 177.557 176.000 -0.060 0.000 0.995 502 Q CA 1.894 57.663 55.803 -0.057 0.000 0.901 502 Q CB -0.196 28.515 28.738 -0.044 0.000 0.921 502 Q HN 0.611 nan 8.270 nan 0.000 0.421 503 A N -1.154 121.619 122.820 -0.079 0.000 2.278 503 A HA 0.331 4.657 4.320 0.009 0.000 0.212 503 A C 1.268 178.800 177.584 -0.086 0.000 1.213 503 A CA 0.761 52.754 52.037 -0.073 0.000 0.840 503 A CB -0.142 18.815 19.000 -0.071 0.000 0.866 503 A HN 0.547 nan 8.150 nan 0.000 0.489 504 G N -0.994 107.749 108.800 -0.095 0.000 2.143 504 G HA2 -0.265 3.700 3.960 0.009 0.000 0.249 504 G HA3 -0.265 3.700 3.960 0.009 0.000 0.249 504 G C 0.247 175.062 174.900 -0.142 0.000 0.981 504 G CA 0.276 45.322 45.100 -0.090 0.000 0.665 504 G HN 0.427 nan 8.290 nan 0.000 0.528 505 M N 1.021 120.445 119.600 -0.293 0.000 2.251 505 M HA 0.278 4.764 4.480 0.009 0.000 0.343 505 M C 0.398 176.526 176.300 -0.286 0.000 1.245 505 M CA 0.589 55.587 55.300 -0.503 0.000 1.061 505 M CB 0.151 32.025 32.600 -1.210 0.000 1.723 505 M HN 0.573 nan 8.290 nan 0.000 0.449 506 N N 2.981 121.661 118.700 -0.034 0.000 2.367 506 N HA 0.290 5.035 4.740 0.009 0.000 0.278 506 N C -0.348 175.326 175.510 0.273 0.000 1.117 506 N CA -0.760 52.394 53.050 0.173 0.000 0.867 506 N CB 0.957 39.512 38.487 0.113 0.000 1.649 506 N HN 0.630 nan 8.380 nan 0.000 0.479 507 L N 0.087 121.475 121.223 0.274 0.000 1.994 507 L HA -0.019 4.327 4.340 0.009 0.000 0.208 507 L C 0.620 177.665 176.870 0.292 0.000 1.071 507 L CA 1.292 56.306 54.840 0.291 0.000 0.745 507 L CB -0.066 42.076 42.059 0.139 0.000 0.892 507 L HN 0.581 nan 8.230 nan 0.000 0.431 508 E N 0.529 120.835 120.200 0.178 0.000 2.127 508 E HA 0.410 4.766 4.350 0.009 0.000 0.262 508 E C -0.615 176.050 176.600 0.109 0.000 1.144 508 E CA -0.193 56.284 56.400 0.129 0.000 1.144 508 E CB 0.552 30.305 29.700 0.087 0.000 1.297 508 E HN 0.256 nan 8.360 nan 0.000 0.469 509 A N 1.296 124.192 122.820 0.127 0.000 2.549 509 A HA 0.594 4.920 4.320 0.009 0.000 0.297 509 A C 0.118 177.743 177.584 0.068 0.000 1.061 509 A CA -0.709 51.381 52.037 0.089 0.000 0.690 509 A CB 1.218 20.271 19.000 0.089 0.000 1.287 509 A HN 0.358 nan 8.150 nan 0.000 0.402 510 R N -0.862 119.654 120.500 0.027 0.000 3.878 510 R HA -0.152 4.193 4.340 0.009 0.000 0.330 510 R C 0.110 176.410 176.300 -0.000 0.000 1.186 510 R CA 2.195 58.290 56.100 -0.008 0.000 0.885 510 R CB -2.097 28.178 30.300 -0.041 0.000 1.377 510 R HN 0.857 nan 8.270 nan 0.000 0.523 511 K N -2.236 118.178 120.400 0.024 0.000 2.128 511 K HA 0.397 4.722 4.320 0.009 0.000 0.254 511 K C -0.065 176.553 176.600 0.030 0.000 0.872 511 K CA -0.307 55.998 56.287 0.029 0.000 0.733 511 K CB 0.705 33.233 32.500 0.046 0.000 1.521 511 K HN 0.043 nan 8.250 nan 0.000 0.406 512 T N 0.449 115.023 114.554 0.034 0.000 2.576 512 T HA 0.104 4.460 4.350 0.009 0.000 0.351 512 T C 0.129 174.848 174.700 0.032 0.000 1.066 512 T CA 0.019 62.138 62.100 0.031 0.000 1.046 512 T CB 0.323 69.211 68.868 0.034 0.000 0.999 512 T HN 0.264 nan 8.240 nan 0.000 0.544 513 K N 0.000 120.416 120.400 0.027 0.000 2.780 513 K HA 0.000 4.326 4.320 0.009 0.000 0.191 513 K CA 0.000 56.301 56.287 0.024 0.000 0.838 513 K CB 0.000 32.511 32.500 0.019 0.000 1.064 513 K HN 0.000 nan 8.250 nan 0.000 0.543