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 3g6q_1_B DATA FIRST_RESID 437 DATA SEQUENCE SHMCLVCSDE ASGCHYGVLT CGSCKVFFKR AVEGQHNYLC AGRNDCIIDK DATA SEQUENCE IRRKNCPACR YRKCLQAGMN LEAR 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 437 S HA 0.000 nan 4.470 nan 0.000 0.000 437 S C 0.000 174.613 174.600 0.022 0.000 0.000 437 S CA 0.000 58.166 58.200 -0.056 0.000 0.000 437 S CB 0.000 63.089 63.200 -0.185 0.000 0.000 438 H N -0.250 118.823 119.070 0.005 0.000 3.074 438 H HA 0.704 5.260 4.556 -0.001 0.000 0.227 438 H C -0.862 174.472 175.328 0.011 0.000 1.365 438 H CA -0.317 55.737 56.048 0.009 0.000 1.078 438 H CB -0.291 29.476 29.762 0.009 0.000 2.347 438 H HN 0.193 nan 8.280 nan 0.000 0.567 439 M N 1.229 120.805 119.600 -0.040 0.000 2.311 439 M HA 0.281 4.761 4.480 -0.001 0.000 0.325 439 M C -0.373 175.932 176.300 0.008 0.000 1.061 439 M CA -1.023 54.268 55.300 -0.015 0.000 0.957 439 M CB 2.224 34.787 32.600 -0.061 0.000 1.646 439 M HN 0.570 nan 8.290 nan 0.000 0.434 440 C N 4.352 123.665 119.300 0.022 0.000 2.596 440 C HA 0.050 4.510 4.460 -0.001 0.000 0.414 440 C C 1.785 176.780 174.990 0.009 0.000 1.396 440 C CA -0.144 58.889 59.018 0.025 0.000 1.698 440 C CB -0.518 27.236 27.740 0.022 0.000 2.572 440 C HN 0.936 nan 8.230 nan 0.000 0.604 441 L N 5.148 126.378 121.223 0.012 0.000 2.551 441 L HA -0.034 4.305 4.340 -0.001 0.000 0.228 441 L C 1.735 178.604 176.870 -0.000 0.000 1.153 441 L CA 0.796 55.638 54.840 0.002 0.000 0.851 441 L CB -0.249 41.811 42.059 0.002 0.000 0.959 441 L HN 0.797 nan 8.230 nan 0.000 0.451 442 V N -1.367 118.549 119.914 0.004 0.000 2.743 442 V HA -0.132 3.988 4.120 -0.001 0.000 0.237 442 V C 1.980 178.065 176.094 -0.016 0.000 1.113 442 V CA 1.149 63.449 62.300 0.001 0.000 1.141 442 V CB 0.593 32.426 31.823 0.016 0.000 0.873 442 V HN 0.664 nan 8.190 nan 0.000 0.486 443 C N -1.469 117.819 119.300 -0.020 0.000 3.228 443 C HA 0.458 4.918 4.460 -0.001 0.000 0.290 443 C C 1.458 176.435 174.990 -0.021 0.000 1.301 443 C CA 0.001 59.000 59.018 -0.032 0.000 1.703 443 C CB 0.114 27.824 27.740 -0.050 0.000 2.141 443 C HN 0.528 nan 8.230 nan 0.000 0.656 444 S N 1.314 117.006 115.700 -0.012 0.000 3.490 444 S HA -0.162 4.308 4.470 -0.001 0.000 0.301 444 S C -0.155 174.443 174.600 -0.002 0.000 1.233 444 S CA 1.259 59.453 58.200 -0.010 0.000 0.914 444 S CB -1.793 61.397 63.200 -0.016 0.000 1.047 444 S HN 0.917 nan 8.310 nan 0.000 0.602 445 D N 1.502 121.904 120.400 0.003 0.000 2.393 445 D HA 0.211 4.851 4.640 -0.001 0.000 0.246 445 D C 0.463 176.785 176.300 0.037 0.000 1.275 445 D CA -0.176 53.833 54.000 0.014 0.000 0.979 445 D CB 0.434 41.239 40.800 0.009 0.000 1.101 445 D HN 0.349 nan 8.370 nan 0.000 0.505 446 E N 0.020 120.253 120.200 0.054 0.000 2.159 446 E HA 0.349 4.699 4.350 -0.001 0.000 0.272 446 E C -0.679 175.972 176.600 0.085 0.000 1.138 446 E CA -0.348 56.109 56.400 0.096 0.000 0.915 446 E CB 0.653 30.410 29.700 0.095 0.000 1.028 446 E HN 0.345 nan 8.360 nan 0.000 0.423 447 A N 3.127 126.007 122.820 0.100 0.000 2.454 447 A HA 0.065 4.384 4.320 -0.001 0.000 0.260 447 A C 1.454 179.104 177.584 0.110 0.000 1.106 447 A CA -0.016 52.080 52.037 0.097 0.000 0.780 447 A CB 0.386 19.442 19.000 0.093 0.000 1.044 447 A HN 0.737 nan 8.150 nan 0.000 0.498 448 S N 2.990 118.760 115.700 0.117 0.000 2.343 448 S HA 0.225 4.695 4.470 -0.001 0.000 0.219 448 S C 1.159 175.830 174.600 0.119 0.000 1.033 448 S CA 1.215 59.488 58.200 0.122 0.000 1.014 448 S CB -0.417 62.876 63.200 0.156 0.000 0.915 448 S HN 1.609 nan 8.310 nan 0.000 0.435 449 G N -0.464 108.433 108.800 0.161 0.000 3.159 449 G HA2 0.425 4.385 3.960 -0.001 0.000 0.150 449 G HA3 0.425 4.385 3.960 -0.001 0.000 0.150 449 G C -1.447 173.432 174.900 -0.035 0.000 1.193 449 G CA 0.141 45.252 45.100 0.018 0.000 1.177 449 G HN 0.551 nan 8.290 nan 0.000 0.635 450 C N 1.389 120.525 119.300 -0.274 0.000 2.369 450 C HA 0.851 5.311 4.460 -0.001 0.000 0.322 450 C C -1.171 173.496 174.990 -0.538 0.000 1.258 450 C CA -0.580 58.293 59.018 -0.241 0.000 1.487 450 C CB -0.240 27.403 27.740 -0.162 0.000 2.165 450 C HN 0.604 nan 8.230 nan 0.000 0.483 451 H N 4.438 123.461 119.070 -0.078 0.000 2.840 451 H HA 0.262 4.818 4.556 -0.000 0.000 0.340 451 H C -0.426 174.861 175.328 -0.068 0.000 1.004 451 H CA -0.168 55.779 56.048 -0.168 0.000 1.288 451 H CB 1.002 30.700 29.762 -0.106 0.000 1.607 451 H HN 0.847 nan 8.280 nan 0.000 0.522 452 Y N -0.194 120.142 120.300 0.060 0.000 4.324 452 Y HA -0.215 4.335 4.550 -0.000 0.000 0.224 452 Y C 1.011 176.878 175.900 -0.055 0.000 1.113 452 Y CA 0.954 59.059 58.100 0.009 0.000 1.887 452 Y CB -1.456 36.996 38.460 -0.012 0.000 1.602 452 Y HN 0.811 nan 8.280 nan 0.000 0.654 453 G N 0.075 108.910 108.800 0.058 0.000 2.744 453 G HA2 0.635 4.595 3.960 -0.001 0.000 0.309 453 G HA3 0.635 4.595 3.960 -0.001 0.000 0.309 453 G C -1.072 173.826 174.900 -0.004 0.000 1.328 453 G CA -0.336 44.767 45.100 0.006 0.000 1.034 453 G HN 0.129 nan 8.290 nan 0.000 0.518 454 V N 2.516 122.437 119.914 0.011 0.000 3.114 454 V HA 0.358 4.478 4.120 -0.001 0.000 0.308 454 V C -0.421 175.695 176.094 0.037 0.000 1.168 454 V CA -1.023 61.282 62.300 0.009 0.000 1.015 454 V CB 2.168 33.987 31.823 -0.006 0.000 1.050 454 V HN 0.578 nan 8.190 nan 0.000 0.433 455 L N 3.496 124.736 121.223 0.028 0.000 2.699 455 L HA 0.367 4.707 4.340 -0.001 0.000 0.283 455 L C 0.737 177.655 176.870 0.079 0.000 1.166 455 L CA 0.918 55.788 54.840 0.050 0.000 1.043 455 L CB -1.215 40.860 42.059 0.027 0.000 1.369 455 L HN 0.922 nan 8.230 nan 0.000 0.462 456 T N -0.983 113.660 114.554 0.149 0.000 2.916 456 T HA 0.629 4.979 4.350 -0.001 0.000 0.292 456 T C 0.456 175.220 174.700 0.108 0.000 1.055 456 T CA -0.905 61.266 62.100 0.117 0.000 1.009 456 T CB 1.478 70.410 68.868 0.107 0.000 1.118 456 T HN 0.582 nan 8.240 nan 0.000 0.497 457 C N 0.936 120.263 119.300 0.045 0.000 2.713 457 C HA 0.751 5.211 4.460 -0.001 0.000 0.330 457 C C 2.373 177.322 174.990 -0.068 0.000 1.416 457 C CA 0.223 59.250 59.018 0.015 0.000 2.351 457 C CB -0.972 26.777 27.740 0.014 0.000 2.388 457 C HN 1.134 nan 8.230 nan 0.000 0.729 458 G N 0.448 109.208 108.800 -0.066 0.000 2.464 458 G HA2 0.009 3.969 3.960 -0.001 0.000 0.217 458 G HA3 0.009 3.969 3.960 -0.001 0.000 0.217 458 G C 1.465 176.344 174.900 -0.034 0.000 1.138 458 G CA 0.886 45.919 45.100 -0.112 0.000 0.793 458 G HN 0.823 nan 8.290 nan 0.000 0.539 459 S N 0.431 116.135 115.700 0.007 0.000 2.348 459 S HA -0.184 4.285 4.470 -0.001 0.000 0.221 459 S C 2.389 177.058 174.600 0.114 0.000 1.033 459 S CA 1.285 59.515 58.200 0.049 0.000 1.010 459 S CB -0.781 62.429 63.200 0.017 0.000 0.891 459 S HN 0.468 nan 8.310 nan 0.000 0.442 460 C N 2.256 121.609 119.300 0.087 0.000 2.425 460 C HA -0.050 4.410 4.460 -0.001 0.000 0.277 460 C C 2.752 177.911 174.990 0.282 0.000 1.280 460 C CA 0.790 59.916 59.018 0.180 0.000 1.744 460 C CB -1.086 26.717 27.740 0.104 0.000 1.989 460 C HN 0.668 nan 8.230 nan 0.000 0.491 461 K N 0.938 121.424 120.400 0.143 0.000 1.977 461 K HA -0.213 4.106 4.320 -0.001 0.000 0.218 461 K C 2.074 178.888 176.600 0.357 0.000 1.051 461 K CA 2.237 58.650 56.287 0.211 0.000 0.953 461 K CB -0.715 31.669 32.500 -0.193 0.000 0.727 461 K HN 0.296 nan 8.250 nan 0.000 0.445 462 V N 1.026 121.076 119.914 0.227 0.000 2.427 462 V HA -0.188 3.932 4.120 -0.001 0.000 0.248 462 V C 2.097 178.303 176.094 0.186 0.000 1.051 462 V CA 1.941 64.358 62.300 0.195 0.000 1.048 462 V CB -0.594 31.307 31.823 0.131 0.000 0.666 462 V HN 0.502 nan 8.190 nan 0.000 0.456 463 F N 0.404 120.418 119.950 0.106 0.000 2.065 463 F HA -0.282 4.245 4.527 -0.001 0.000 0.298 463 F C 1.973 177.837 175.800 0.106 0.000 1.112 463 F CA 2.654 60.712 58.000 0.096 0.000 1.212 463 F CB -0.647 38.409 39.000 0.092 0.000 0.975 463 F HN 0.290 nan 8.300 nan 0.000 0.476 464 F N 1.422 121.406 119.950 0.057 0.000 2.095 464 F HA -0.225 4.302 4.527 0.000 0.000 0.298 464 F C 2.523 178.166 175.800 -0.260 0.000 1.104 464 F CA 2.410 60.366 58.000 -0.074 0.000 1.232 464 F CB -0.771 38.270 39.000 0.068 0.000 0.987 464 F HN -0.008 nan 8.300 nan 0.000 0.475 465 K N 0.153 120.432 120.400 -0.201 0.000 2.044 465 K HA -0.233 4.087 4.320 -0.001 0.000 0.210 465 K C 2.247 178.626 176.600 -0.368 0.000 1.049 465 K CA 2.004 58.098 56.287 -0.321 0.000 0.927 465 K CB -0.180 32.258 32.500 -0.103 0.000 0.713 465 K HN 0.239 nan 8.250 nan 0.000 0.443 466 R N -0.338 119.969 120.500 -0.322 0.000 2.092 466 R HA -0.063 4.276 4.340 -0.001 0.000 0.231 466 R C 2.400 178.383 176.300 -0.530 0.000 1.119 466 R CA 1.179 57.067 56.100 -0.353 0.000 0.970 466 R CB -0.361 29.814 30.300 -0.208 0.000 0.864 466 R HN 0.258 nan 8.270 nan 0.000 0.440 467 A N 0.654 123.055 122.820 -0.699 0.000 1.933 467 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 467 A C 2.290 179.409 177.584 -0.775 0.000 1.175 467 A CA 1.430 52.988 52.037 -0.798 0.000 0.628 467 A CB -0.305 17.934 19.000 -1.269 0.000 0.814 467 A HN 0.123 nan 8.150 nan 0.000 0.444 468 V N -0.707 118.787 119.914 -0.700 0.000 2.446 468 V HA -0.143 3.977 4.120 -0.001 0.000 0.244 468 V C 2.353 178.235 176.094 -0.354 0.000 1.039 468 V CA 1.824 63.845 62.300 -0.464 0.000 1.045 468 V CB -0.736 30.775 31.823 -0.520 0.000 0.681 468 V HN 0.627 nan 8.190 nan 0.000 0.459 469 E N 0.502 120.480 120.200 -0.370 0.000 2.006 469 E HA -0.019 4.330 4.350 -0.001 0.000 0.192 469 E C 1.490 177.913 176.600 -0.295 0.000 0.993 469 E CA 1.059 57.294 56.400 -0.276 0.000 0.808 469 E CB -0.308 29.247 29.700 -0.242 0.000 0.764 469 E HN 0.595 nan 8.360 nan 0.000 0.449 470 G N -0.567 107.984 108.800 -0.415 0.000 2.535 470 G HA2 0.306 4.266 3.960 -0.001 0.000 0.282 470 G HA3 0.306 4.266 3.960 -0.001 0.000 0.282 470 G C -0.835 173.763 174.900 -0.503 0.000 1.350 470 G CA -0.213 44.602 45.100 -0.475 0.000 1.039 470 G HN 0.120 nan 8.290 nan 0.000 0.509 471 Q N -1.208 118.340 119.800 -0.419 0.000 2.598 471 Q HA 0.296 4.636 4.340 -0.001 0.000 0.237 471 Q C -0.921 175.032 176.000 -0.079 0.000 0.914 471 Q CA -0.344 55.325 55.803 -0.223 0.000 1.065 471 Q CB -0.005 28.619 28.738 -0.188 0.000 1.586 471 Q HN 0.959 nan 8.270 nan 0.000 0.484 472 H N 2.240 121.166 119.070 -0.240 0.000 4.489 472 H HA -0.079 4.477 4.556 -0.001 0.000 0.348 472 H C -1.385 173.682 175.328 -0.436 0.000 0.807 472 H CA -0.188 55.619 56.048 -0.402 0.000 0.974 472 H CB 0.169 29.573 29.762 -0.598 0.000 1.238 472 H HN 0.558 nan 8.280 nan 0.000 0.345 473 N N 2.934 121.436 118.700 -0.329 0.000 2.430 473 N HA 0.233 4.972 4.740 -0.001 0.000 0.290 473 N C -1.434 173.987 175.510 -0.149 0.000 1.063 473 N CA -0.492 52.394 53.050 -0.274 0.000 0.883 473 N CB 0.980 39.400 38.487 -0.112 0.000 1.465 473 N HN 0.232 nan 8.380 nan 0.000 0.493 474 Y N 1.684 121.982 120.300 -0.004 0.000 2.342 474 Y HA 0.636 5.186 4.550 -0.001 0.000 0.334 474 Y C -0.063 175.859 175.900 0.037 0.000 1.067 474 Y CA -0.984 57.124 58.100 0.013 0.000 1.128 474 Y CB 1.313 39.807 38.460 0.058 0.000 1.200 474 Y HN 0.346 nan 8.280 nan 0.000 0.464 475 L N 3.119 124.461 121.223 0.197 0.000 2.464 475 L HA 0.548 4.887 4.340 -0.001 0.000 0.266 475 L C -0.987 175.935 176.870 0.087 0.000 0.965 475 L CA -0.876 54.035 54.840 0.119 0.000 0.833 475 L CB 1.505 43.610 42.059 0.077 0.000 1.296 475 L HN 0.825 nan 8.230 nan 0.000 0.405 476 C N 3.575 122.918 119.300 0.071 0.000 2.601 476 C HA 0.683 5.142 4.460 -0.001 0.000 0.409 476 C C 1.573 176.582 174.990 0.032 0.000 1.293 476 C CA 0.237 59.281 59.018 0.045 0.000 2.101 476 C CB 0.396 28.160 27.740 0.040 0.000 2.639 476 C HN 0.993 nan 8.230 nan 0.000 0.592 477 A N 3.741 126.573 122.820 0.020 0.000 2.348 477 A HA 0.463 4.782 4.320 -0.001 0.000 0.224 477 A C 1.172 178.762 177.584 0.011 0.000 1.227 477 A CA 0.765 52.811 52.037 0.015 0.000 0.885 477 A CB -0.272 18.734 19.000 0.011 0.000 0.933 477 A HN 1.147 nan 8.150 nan 0.000 0.506 478 G N -0.325 108.482 108.800 0.010 0.000 2.727 478 G HA2 0.376 4.335 3.960 -0.001 0.000 0.212 478 G HA3 0.376 4.335 3.960 -0.001 0.000 0.212 478 G C 0.654 175.560 174.900 0.010 0.000 2.076 478 G CA -0.193 44.912 45.100 0.007 0.000 0.744 478 G HN 0.233 nan 8.290 nan 0.000 0.775 479 R N -0.469 120.036 120.500 0.010 0.000 2.569 479 R HA 0.249 4.589 4.340 -0.001 0.000 0.422 479 R C 0.228 176.535 176.300 0.013 0.000 0.980 479 R CA -0.265 55.841 56.100 0.010 0.000 1.164 479 R CB 0.540 30.844 30.300 0.007 0.000 1.520 479 R HN 0.314 nan 8.270 nan 0.000 0.567 480 N N 0.923 119.633 118.700 0.017 0.000 2.828 480 N HA -0.210 4.529 4.740 -0.001 0.000 0.248 480 N C -0.762 174.757 175.510 0.014 0.000 1.044 480 N CA 1.616 54.679 53.050 0.021 0.000 0.851 480 N CB -0.743 37.758 38.487 0.024 0.000 1.136 480 N HN 0.341 nan 8.380 nan 0.000 0.572 481 D N -0.015 120.390 120.400 0.008 0.000 2.963 481 D HA 0.304 4.944 4.640 -0.001 0.000 0.361 481 D C -0.551 175.748 176.300 -0.002 0.000 1.317 481 D CA -0.300 53.702 54.000 0.003 0.000 0.832 481 D CB -0.134 40.667 40.800 0.002 0.000 1.135 481 D HN 0.198 nan 8.370 nan 0.000 0.476 482 C N 0.975 120.272 119.300 -0.005 0.000 2.644 482 C HA 0.297 4.756 4.460 -0.001 0.000 0.417 482 C C 0.788 175.766 174.990 -0.019 0.000 1.304 482 C CA -0.739 58.271 59.018 -0.013 0.000 2.035 482 C CB -0.559 27.170 27.740 -0.019 0.000 2.673 482 C HN 0.378 nan 8.230 nan 0.000 0.602 483 I N 5.263 125.821 120.570 -0.020 0.000 2.671 483 I HA 0.047 4.217 4.170 -0.001 0.000 0.285 483 I C 0.351 176.448 176.117 -0.035 0.000 1.148 483 I CA 1.036 62.322 61.300 -0.024 0.000 1.386 483 I CB -0.199 37.789 38.000 -0.021 0.000 1.406 483 I HN 0.331 nan 8.210 nan 0.000 0.540 484 I N 7.094 127.641 120.570 -0.038 0.000 2.328 484 I HA 0.352 4.522 4.170 -0.001 0.000 0.287 484 I C -0.160 175.928 176.117 -0.048 0.000 1.012 484 I CA -0.406 60.861 61.300 -0.055 0.000 1.195 484 I CB 0.598 38.560 38.000 -0.062 0.000 1.350 484 I HN 0.597 nan 8.210 nan 0.000 0.464 485 D N 4.595 124.965 120.400 -0.051 0.000 2.744 485 D HA 0.231 4.870 4.640 -0.001 0.000 0.304 485 D C 0.710 176.983 176.300 -0.045 0.000 1.179 485 D CA -0.770 53.206 54.000 -0.040 0.000 1.024 485 D CB 1.085 41.868 40.800 -0.029 0.000 1.453 485 D HN 0.236 nan 8.370 nan 0.000 0.529 486 K N -0.790 119.591 120.400 -0.032 0.000 2.113 486 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 486 K C 1.490 178.069 176.600 -0.035 0.000 1.047 486 K CA 1.495 57.764 56.287 -0.030 0.000 0.928 486 K CB -0.224 32.266 32.500 -0.016 0.000 0.716 486 K HN 0.455 nan 8.250 nan 0.000 0.446 487 I N 0.152 120.702 120.570 -0.032 0.000 3.265 487 I HA 0.005 4.175 4.170 -0.001 0.000 0.282 487 I C 1.717 177.810 176.117 -0.041 0.000 1.207 487 I CA 0.475 61.756 61.300 -0.031 0.000 1.449 487 I CB 0.235 38.222 38.000 -0.022 0.000 1.121 487 I HN 0.024 nan 8.210 nan 0.000 0.442 488 R N 0.208 120.680 120.500 -0.047 0.000 2.265 488 R HA 0.105 4.445 4.340 -0.001 0.000 0.194 488 R C 2.124 178.376 176.300 -0.081 0.000 0.931 488 R CA 0.383 56.451 56.100 -0.054 0.000 1.032 488 R CB -0.141 30.132 30.300 -0.045 0.000 0.980 488 R HN 0.348 nan 8.270 nan 0.000 0.497 489 R N 1.074 121.512 120.500 -0.102 0.000 2.211 489 R HA -0.137 4.203 4.340 -0.001 0.000 0.240 489 R C 1.574 177.754 176.300 -0.200 0.000 1.144 489 R CA 1.430 57.431 56.100 -0.165 0.000 0.992 489 R CB -0.241 29.948 30.300 -0.185 0.000 0.869 489 R HN 0.050 nan 8.270 nan 0.000 0.462 490 K N 0.562 120.880 120.400 -0.136 0.000 2.148 490 K HA -0.064 4.256 4.320 -0.001 0.000 0.204 490 K C 1.378 177.917 176.600 -0.101 0.000 1.050 490 K CA 1.410 57.629 56.287 -0.113 0.000 0.942 490 K CB 0.026 32.488 32.500 -0.065 0.000 0.724 490 K HN 0.211 nan 8.250 nan 0.000 0.446 491 N N -0.341 118.307 118.700 -0.086 0.000 2.244 491 N HA -0.116 4.624 4.740 -0.001 0.000 0.183 491 N C 0.120 175.587 175.510 -0.072 0.000 1.016 491 N CA 0.735 53.747 53.050 -0.064 0.000 0.866 491 N CB 0.030 38.487 38.487 -0.050 0.000 0.980 491 N HN 0.095 nan 8.380 nan 0.000 0.430 492 C N 0.930 120.167 119.300 -0.105 0.000 3.078 492 C HA 0.385 4.845 4.460 -0.001 0.000 0.320 492 C C -1.894 172.998 174.990 -0.162 0.000 1.039 492 C CA -1.484 57.475 59.018 -0.098 0.000 1.386 492 C CB 0.632 28.338 27.740 -0.055 0.000 1.836 492 C HN 0.182 nan 8.230 nan 0.000 0.514 493 P HA 0.032 nan 4.420 nan 0.000 0.225 493 P C 1.433 178.565 177.300 -0.280 0.000 1.156 493 P CA 1.406 64.254 63.100 -0.421 0.000 0.787 493 P CB 0.171 31.333 31.700 -0.896 0.000 0.802 494 A N -0.534 122.222 122.820 -0.106 0.000 1.858 494 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 494 A C 2.372 180.045 177.584 0.148 0.000 1.190 494 A CA 1.866 53.993 52.037 0.149 0.000 0.617 494 A CB -1.691 17.402 19.000 0.156 0.000 0.827 494 A HN 0.228 nan 8.150 nan 0.000 0.443 495 C N -1.592 117.741 119.300 0.055 0.000 2.457 495 C HA 0.030 4.490 4.460 -0.001 0.000 0.278 495 C C 2.800 177.815 174.990 0.041 0.000 1.309 495 C CA 0.943 59.985 59.018 0.041 0.000 1.735 495 C CB -1.235 26.507 27.740 0.003 0.000 1.992 495 C HN 0.678 nan 8.230 nan 0.000 0.493 496 R N -0.447 120.048 120.500 -0.008 0.000 2.070 496 R HA -0.169 4.171 4.340 -0.001 0.000 0.233 496 R C 2.325 178.758 176.300 0.223 0.000 1.137 496 R CA 1.875 57.949 56.100 -0.044 0.000 0.945 496 R CB -0.703 29.354 30.300 -0.405 0.000 0.845 496 R HN 0.557 nan 8.270 nan 0.000 0.430 497 Y N 1.694 122.153 120.300 0.264 0.000 2.081 497 Y HA -0.318 4.232 4.550 -0.000 0.000 0.280 497 Y C 2.491 178.548 175.900 0.261 0.000 1.163 497 Y CA 2.222 60.566 58.100 0.406 0.000 1.135 497 Y CB -0.635 38.045 38.460 0.366 0.000 0.970 497 Y HN 0.065 nan 8.280 nan 0.000 0.498 498 R N 0.492 121.069 120.500 0.129 0.000 2.096 498 R HA -0.219 4.120 4.340 -0.001 0.000 0.240 498 R C 2.323 178.632 176.300 0.015 0.000 1.139 498 R CA 2.221 58.318 56.100 -0.005 0.000 0.952 498 R CB -0.277 30.042 30.300 0.032 0.000 0.854 498 R HN 0.325 nan 8.270 nan 0.000 0.436 499 K N -0.259 120.173 120.400 0.054 0.000 2.097 499 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 499 K C 2.223 178.851 176.600 0.047 0.000 1.049 499 K CA 1.563 57.873 56.287 0.037 0.000 0.933 499 K CB -0.127 32.389 32.500 0.026 0.000 0.717 499 K HN 0.314 nan 8.250 nan 0.000 0.442 500 C N 0.912 120.282 119.300 0.117 0.000 2.413 500 C HA -0.119 4.340 4.460 -0.001 0.000 0.276 500 C C 2.535 177.542 174.990 0.029 0.000 1.236 500 C CA 0.639 59.726 59.018 0.115 0.000 1.735 500 C CB -0.826 27.158 27.740 0.407 0.000 2.031 500 C HN 0.439 nan 8.230 nan 0.000 0.474 501 L N 0.054 121.302 121.223 0.043 0.000 2.017 501 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 501 L C 2.771 179.632 176.870 -0.016 0.000 1.073 501 L CA 1.603 56.444 54.840 0.000 0.000 0.745 501 L CB -0.723 41.271 42.059 -0.108 0.000 0.894 501 L HN 0.465 nan 8.230 nan 0.000 0.432 502 Q N -0.519 119.271 119.800 -0.017 0.000 2.291 502 Q HA -0.087 4.253 4.340 -0.001 0.000 0.205 502 Q C 1.938 177.931 176.000 -0.012 0.000 0.970 502 Q CA 1.105 56.900 55.803 -0.013 0.000 0.876 502 Q CB -0.092 28.641 28.738 -0.009 0.000 0.935 502 Q HN 0.508 nan 8.270 nan 0.000 0.455 503 A N 0.244 123.055 122.820 -0.016 0.000 2.278 503 A HA 0.331 4.651 4.320 -0.001 0.000 0.212 503 A C 1.201 178.767 177.584 -0.031 0.000 1.213 503 A CA 0.576 52.600 52.037 -0.021 0.000 0.840 503 A CB -0.314 18.674 19.000 -0.019 0.000 0.866 503 A HN 0.382 nan 8.150 nan 0.000 0.489 504 G N -0.568 108.212 108.800 -0.032 0.000 2.248 504 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.263 504 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.263 504 G C 0.017 174.882 174.900 -0.057 0.000 1.082 504 G CA 0.335 45.419 45.100 -0.028 0.000 0.863 504 G HN 0.412 nan 8.290 nan 0.000 0.495 505 M N -0.341 119.173 119.600 -0.143 0.000 2.255 505 M HA 0.442 4.922 4.480 -0.001 0.000 0.336 505 M C 0.515 176.752 176.300 -0.106 0.000 1.135 505 M CA -0.073 55.037 55.300 -0.316 0.000 1.145 505 M CB 1.299 33.314 32.600 -0.975 0.000 1.473 505 M HN 0.379 nan 8.290 nan 0.000 0.462 506 N N 0.687 119.399 118.700 0.019 0.000 2.521 506 N HA 0.180 4.920 4.740 -0.001 0.000 0.269 506 N C -0.536 175.146 175.510 0.286 0.000 1.079 506 N CA -0.548 52.632 53.050 0.217 0.000 0.980 506 N CB 1.101 39.666 38.487 0.130 0.000 1.667 506 N HN 0.544 nan 8.380 nan 0.000 0.498 507 L N 1.618 123.014 121.223 0.289 0.000 2.633 507 L HA 0.171 4.511 4.340 -0.001 0.000 0.235 507 L C -0.372 176.652 176.870 0.257 0.000 1.163 507 L CA 1.492 56.474 54.840 0.237 0.000 0.859 507 L CB -0.625 41.485 42.059 0.084 0.000 0.973 507 L HN 0.582 nan 8.230 nan 0.000 0.451 508 E N -1.941 118.377 120.200 0.196 0.000 2.325 508 E HA 0.516 4.865 4.350 -0.001 0.000 0.248 508 E C 0.221 176.891 176.600 0.116 0.000 0.912 508 E CA 0.376 56.862 56.400 0.143 0.000 0.782 508 E CB 1.449 31.206 29.700 0.095 0.000 1.264 508 E HN 0.030 nan 8.360 nan 0.000 0.417 509 A N 3.582 126.467 122.820 0.108 0.000 2.287 509 A HA 0.247 4.567 4.320 -0.001 0.000 0.214 509 A C 0.784 178.390 177.584 0.037 0.000 1.228 509 A CA 0.040 52.117 52.037 0.066 0.000 0.939 509 A CB 0.380 19.416 19.000 0.061 0.000 0.992 509 A HN 0.341 nan 8.150 nan 0.000 0.502 510 R N 0.000 120.522 120.500 0.037 0.000 0.000 510 R HA 0.000 4.340 4.340 -0.001 0.000 0.000 510 R CA 0.000 56.111 56.100 0.019 0.000 0.000 510 R CB 0.000 30.308 30.300 0.013 0.000 0.000 510 R HN 0.000 nan 8.270 nan 0.000 0.000