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 3g9i_1_B DATA FIRST_RESID 437 DATA SEQUENCE SHMCLVCSDE ASGCHYGVLT CGSCKVFFKR AVEGQHNYLC AGRNDCIIDK DATA SEQUENCE IRRKNCPACR YRKCLQAGMN LEARKTKKKI K 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 0.327 437 S C 0.000 174.702 174.600 0.169 0.000 1.055 437 S CA 0.000 58.250 58.200 0.084 0.000 1.107 437 S CB 0.000 63.245 63.200 0.075 0.000 0.593 438 H N -0.160 118.899 119.070 -0.019 0.000 3.514 438 H HA 0.365 4.923 4.556 0.003 0.000 0.268 438 H C -1.054 174.267 175.328 -0.012 0.000 1.134 438 H CA -0.239 55.799 56.048 -0.017 0.000 1.071 438 H CB -1.159 28.594 29.762 -0.014 0.000 2.519 438 H HN 0.486 nan 8.280 nan 0.000 0.792 439 M N 1.686 121.213 119.600 -0.121 0.000 2.233 439 M HA 0.189 4.675 4.480 0.010 0.000 0.355 439 M C 0.386 176.644 176.300 -0.070 0.000 1.191 439 M CA -0.552 54.654 55.300 -0.157 0.000 1.101 439 M CB 1.556 34.097 32.600 -0.099 0.000 1.592 439 M HN 0.353 nan 8.290 nan 0.000 0.461 440 C N 4.939 124.201 119.300 -0.063 0.000 2.590 440 C HA 0.042 4.508 4.460 0.010 0.000 0.411 440 C C 1.834 176.807 174.990 -0.029 0.000 1.420 440 C CA -0.208 58.795 59.018 -0.026 0.000 1.643 440 C CB -0.824 26.908 27.740 -0.013 0.000 2.528 440 C HN 0.914 nan 8.230 nan 0.000 0.606 441 L N 5.344 126.554 121.223 -0.022 0.000 2.465 441 L HA -0.028 4.317 4.340 0.010 0.000 0.224 441 L C 1.978 178.832 176.870 -0.028 0.000 1.145 441 L CA 0.557 55.381 54.840 -0.026 0.000 0.834 441 L CB -0.385 41.657 42.059 -0.029 0.000 0.944 441 L HN 0.756 nan 8.230 nan 0.000 0.451 442 V N -0.798 119.103 119.914 -0.021 0.000 2.492 442 V HA -0.164 3.962 4.120 0.010 0.000 0.241 442 V C 2.016 178.088 176.094 -0.037 0.000 1.041 442 V CA 1.501 63.787 62.300 -0.024 0.000 1.057 442 V CB 0.493 32.315 31.823 -0.003 0.000 0.711 442 V HN 0.745 nan 8.190 nan 0.000 0.468 443 C N -2.444 116.833 119.300 -0.039 0.000 3.559 443 C HA 0.479 4.944 4.460 0.010 0.000 0.314 443 C C 1.580 176.541 174.990 -0.048 0.000 1.419 443 C CA 0.082 59.069 59.018 -0.052 0.000 1.775 443 C CB 0.418 28.120 27.740 -0.064 0.000 2.430 443 C HN 0.488 nan 8.230 nan 0.000 0.686 444 S N 0.877 116.549 115.700 -0.047 0.000 2.929 444 S HA -0.185 4.290 4.470 0.010 0.000 0.271 444 S C -0.040 174.517 174.600 -0.072 0.000 1.295 444 S CA 1.459 59.625 58.200 -0.057 0.000 1.277 444 S CB -1.764 61.407 63.200 -0.050 0.000 1.557 444 S HN 0.917 nan 8.310 nan 0.000 0.666 445 D N 1.583 121.946 120.400 -0.061 0.000 2.363 445 D HA 0.240 4.886 4.640 0.010 0.000 0.240 445 D C 0.393 176.638 176.300 -0.091 0.000 1.236 445 D CA 0.072 54.034 54.000 -0.064 0.000 0.927 445 D CB 0.411 41.187 40.800 -0.040 0.000 1.150 445 D HN 0.429 nan 8.370 nan 0.000 0.458 446 E N -0.264 119.877 120.200 -0.098 0.000 2.366 446 E HA 0.344 4.700 4.350 0.010 0.000 0.266 446 E C -0.797 175.770 176.600 -0.055 0.000 1.015 446 E CA -0.621 55.700 56.400 -0.132 0.000 0.906 446 E CB 0.524 30.162 29.700 -0.103 0.000 0.979 446 E HN 0.414 nan 8.360 nan 0.000 0.443 447 A N 3.352 126.140 122.820 -0.053 0.000 2.462 447 A HA 0.075 4.401 4.320 0.010 0.000 0.243 447 A C 0.972 178.577 177.584 0.036 0.000 1.076 447 A CA 0.421 52.460 52.037 0.004 0.000 0.773 447 A CB 0.427 19.423 19.000 -0.007 0.000 1.010 447 A HN 0.776 nan 8.150 nan 0.000 0.493 448 S N 1.529 117.281 115.700 0.086 0.000 2.548 448 S HA 0.495 4.971 4.470 0.010 0.000 0.215 448 S C 0.832 175.467 174.600 0.058 0.000 0.976 448 S CA 0.632 58.902 58.200 0.116 0.000 0.908 448 S CB -0.407 62.915 63.200 0.203 0.000 0.781 448 S HN 2.431 nan 8.310 nan 0.000 0.519 449 G N -0.417 108.324 108.800 -0.097 0.000 2.362 449 G HA2 0.210 4.176 3.960 0.010 0.000 0.288 449 G HA3 0.210 4.176 3.960 0.010 0.000 0.288 449 G C -1.366 173.173 174.900 -0.603 0.000 1.305 449 G CA -0.383 44.528 45.100 -0.315 0.000 0.910 449 G HN 0.533 nan 8.290 nan 0.000 0.518 450 C N 1.730 120.702 119.300 -0.548 0.000 2.246 450 C HA 0.781 5.247 4.460 0.010 0.000 0.329 450 C C -0.443 174.235 174.990 -0.520 0.000 1.221 450 C CA -0.645 58.123 59.018 -0.416 0.000 1.697 450 C CB -1.554 26.063 27.740 -0.205 0.000 2.312 450 C HN 0.645 nan 8.230 nan 0.000 0.509 451 H N 4.917 123.923 119.070 -0.108 0.000 2.529 451 H HA 0.279 4.838 4.556 0.005 0.000 0.348 451 H C -0.128 175.110 175.328 -0.150 0.000 1.079 451 H CA -0.304 55.602 56.048 -0.237 0.000 1.198 451 H CB 0.736 30.372 29.762 -0.209 0.000 1.521 451 H HN 0.787 nan 8.280 nan 0.000 0.514 452 Y N 1.183 121.557 120.300 0.123 0.000 3.721 452 Y HA -0.251 4.307 4.550 0.013 0.000 0.218 452 Y C 1.607 177.488 175.900 -0.031 0.000 1.188 452 Y CA 1.531 59.666 58.100 0.058 0.000 1.607 452 Y CB -1.873 36.620 38.460 0.056 0.000 1.496 452 Y HN 1.140 nan 8.280 nan 0.000 0.626 453 G N -2.691 106.137 108.800 0.047 0.000 2.179 453 G HA2 -0.078 3.888 3.960 0.010 0.000 0.220 453 G HA3 -0.078 3.888 3.960 0.010 0.000 0.220 453 G C -0.263 174.619 174.900 -0.031 0.000 0.990 453 G CA -0.240 44.864 45.100 0.006 0.000 0.646 453 G HN 0.726 nan 8.290 nan 0.000 0.517 454 V N 0.778 120.667 119.914 -0.042 0.000 2.841 454 V HA 0.644 4.769 4.120 0.010 0.000 0.310 454 V C -0.036 176.020 176.094 -0.064 0.000 1.090 454 V CA -1.027 61.241 62.300 -0.054 0.000 0.930 454 V CB 1.964 33.747 31.823 -0.066 0.000 1.014 454 V HN 0.345 nan 8.190 nan 0.000 0.425 455 L N 4.903 126.088 121.223 -0.064 0.000 2.500 455 L HA 0.529 4.874 4.340 0.010 0.000 0.272 455 L C 0.495 177.350 176.870 -0.024 0.000 1.149 455 L CA 1.266 56.063 54.840 -0.071 0.000 0.897 455 L CB 0.383 42.414 42.059 -0.046 0.000 1.178 455 L HN 1.064 nan 8.230 nan 0.000 0.473 456 T N 1.392 115.956 114.554 0.017 0.000 2.816 456 T HA 0.548 4.904 4.350 0.010 0.000 0.299 456 T C 0.141 174.937 174.700 0.159 0.000 1.230 456 T CA -0.515 61.645 62.100 0.101 0.000 1.007 456 T CB 0.659 69.628 68.868 0.167 0.000 1.289 456 T HN 0.793 nan 8.240 nan 0.000 0.508 457 C N 0.331 119.701 119.300 0.116 0.000 2.470 457 C HA 0.852 5.317 4.460 0.010 0.000 0.350 457 C C 2.395 177.458 174.990 0.122 0.000 1.341 457 C CA 0.222 59.302 59.018 0.104 0.000 2.440 457 C CB -0.533 27.232 27.740 0.043 0.000 2.295 457 C HN 1.177 nan 8.230 nan 0.000 0.645 458 G N 0.571 109.413 108.800 0.070 0.000 2.408 458 G HA2 -0.126 3.839 3.960 0.010 0.000 0.217 458 G HA3 -0.126 3.839 3.960 0.010 0.000 0.217 458 G C 1.680 176.595 174.900 0.024 0.000 1.150 458 G CA 1.306 46.401 45.100 -0.007 0.000 0.776 458 G HN 1.151 nan 8.290 nan 0.000 0.542 459 S N -0.178 115.552 115.700 0.049 0.000 2.383 459 S HA -0.150 4.326 4.470 0.010 0.000 0.227 459 S C 2.303 176.985 174.600 0.137 0.000 1.026 459 S CA 1.434 59.678 58.200 0.073 0.000 0.981 459 S CB -0.873 62.350 63.200 0.039 0.000 0.818 459 S HN 0.310 nan 8.310 nan 0.000 0.472 460 C N 1.939 121.316 119.300 0.127 0.000 2.450 460 C HA 0.142 4.608 4.460 0.010 0.000 0.279 460 C C 2.783 177.963 174.990 0.318 0.000 1.335 460 C CA 0.835 59.977 59.018 0.207 0.000 1.749 460 C CB -1.095 26.725 27.740 0.133 0.000 1.963 460 C HN 0.793 nan 8.230 nan 0.000 0.501 461 K N 0.896 121.427 120.400 0.219 0.000 2.009 461 K HA -0.184 4.141 4.320 0.010 0.000 0.210 461 K C 1.979 178.787 176.600 0.345 0.000 1.049 461 K CA 1.939 58.373 56.287 0.245 0.000 0.929 461 K CB -0.455 31.935 32.500 -0.184 0.000 0.714 461 K HN 0.311 nan 8.250 nan 0.000 0.440 462 V N 0.729 120.773 119.914 0.216 0.000 2.719 462 V HA -0.110 4.015 4.120 0.010 0.000 0.252 462 V C 1.845 178.059 176.094 0.199 0.000 1.065 462 V CA 1.307 63.717 62.300 0.184 0.000 1.086 462 V CB -0.526 31.363 31.823 0.110 0.000 0.700 462 V HN 0.460 nan 8.190 nan 0.000 0.467 463 F N 0.393 120.424 119.950 0.136 0.000 2.102 463 F HA -0.174 4.358 4.527 0.008 0.000 0.298 463 F C 1.914 177.823 175.800 0.182 0.000 1.105 463 F CA 2.426 60.504 58.000 0.131 0.000 1.239 463 F CB -0.550 38.523 39.000 0.123 0.000 0.991 463 F HN 0.297 nan 8.300 nan 0.000 0.474 464 F N 1.468 121.529 119.950 0.184 0.000 2.146 464 F HA -0.123 4.410 4.527 0.009 0.000 0.298 464 F C 2.404 178.146 175.800 -0.097 0.000 1.096 464 F CA 2.000 60.055 58.000 0.091 0.000 1.275 464 F CB -0.701 38.413 39.000 0.190 0.000 1.008 464 F HN -0.060 nan 8.300 nan 0.000 0.480 465 K N 0.889 121.237 120.400 -0.086 0.000 2.044 465 K HA -0.212 4.113 4.320 0.010 0.000 0.210 465 K C 2.180 178.610 176.600 -0.282 0.000 1.049 465 K CA 1.946 58.085 56.287 -0.246 0.000 0.927 465 K CB -0.451 32.064 32.500 0.025 0.000 0.713 465 K HN 0.269 nan 8.250 nan 0.000 0.443 466 R N -0.503 119.864 120.500 -0.220 0.000 2.092 466 R HA 0.019 4.365 4.340 0.010 0.000 0.231 466 R C 2.358 178.466 176.300 -0.319 0.000 1.119 466 R CA 1.209 57.175 56.100 -0.223 0.000 0.970 466 R CB -0.448 29.752 30.300 -0.166 0.000 0.864 466 R HN 0.315 nan 8.270 nan 0.000 0.440 467 A N 0.377 122.908 122.820 -0.481 0.000 1.930 467 A HA -0.091 4.235 4.320 0.010 0.000 0.217 467 A C 2.268 179.594 177.584 -0.431 0.000 1.175 467 A CA 1.217 52.934 52.037 -0.533 0.000 0.627 467 A CB -0.353 18.166 19.000 -0.801 0.000 0.815 467 A HN 0.134 nan 8.150 nan 0.000 0.443 468 V N -0.008 119.586 119.914 -0.534 0.000 2.488 468 V HA -0.150 3.976 4.120 0.010 0.000 0.246 468 V C 2.241 178.181 176.094 -0.257 0.000 1.046 468 V CA 1.924 63.969 62.300 -0.425 0.000 1.053 468 V CB -0.501 30.888 31.823 -0.722 0.000 0.679 468 V HN 0.614 nan 8.190 nan 0.000 0.458 469 E N -0.260 119.783 120.200 -0.263 0.000 2.299 469 E HA 0.098 4.454 4.350 0.010 0.000 0.193 469 E C 1.240 177.737 176.600 -0.172 0.000 0.998 469 E CA 0.685 56.976 56.400 -0.181 0.000 0.851 469 E CB 0.185 29.794 29.700 -0.150 0.000 0.795 469 E HN 0.634 nan 8.360 nan 0.000 0.492 470 G N 0.379 109.054 108.800 -0.208 0.000 3.008 470 G HA2 0.208 4.173 3.960 0.010 0.000 0.181 470 G HA3 0.208 4.173 3.960 0.010 0.000 0.181 470 G C -0.379 174.327 174.900 -0.322 0.000 1.309 470 G CA -0.536 44.433 45.100 -0.219 0.000 1.009 470 G HN -0.127 nan 8.290 nan 0.000 0.584 471 Q N 0.487 120.073 119.800 -0.355 0.000 2.306 471 Q HA 0.249 4.595 4.340 0.010 0.000 0.241 471 Q C -0.651 174.947 176.000 -0.669 0.000 0.948 471 Q CA -0.214 55.276 55.803 -0.522 0.000 0.886 471 Q CB 1.131 29.645 28.738 -0.374 0.000 1.227 471 Q HN 0.880 nan 8.270 nan 0.000 0.457 472 H N -0.720 117.946 119.070 -0.673 0.000 2.901 472 H HA 0.215 4.776 4.556 0.010 0.000 0.227 472 H C -0.631 174.121 175.328 -0.960 0.000 1.390 472 H CA -0.479 54.827 56.048 -1.237 0.000 1.120 472 H CB -0.220 28.874 29.762 -1.112 0.000 2.131 472 H HN 0.430 nan 8.280 nan 0.000 0.549 473 N N 1.768 120.090 118.700 -0.630 0.000 3.103 473 N HA 0.013 4.759 4.740 0.010 0.000 0.305 473 N C -1.034 174.385 175.510 -0.153 0.000 1.232 473 N CA -0.033 52.847 53.050 -0.284 0.000 1.190 473 N CB -0.478 37.885 38.487 -0.207 0.000 1.461 473 N HN 0.297 nan 8.380 nan 0.000 0.538 474 Y N 0.369 120.701 120.300 0.054 0.000 2.354 474 Y HA 0.458 5.013 4.550 0.010 0.000 0.322 474 Y C 0.351 176.290 175.900 0.066 0.000 1.253 474 Y CA -0.947 57.192 58.100 0.064 0.000 1.272 474 Y CB 1.023 39.547 38.460 0.105 0.000 1.255 474 Y HN 0.063 nan 8.280 nan 0.000 0.500 475 L N 2.381 123.742 121.223 0.230 0.000 2.376 475 L HA 0.275 4.620 4.340 0.010 0.000 0.275 475 L C -0.601 176.336 176.870 0.113 0.000 0.987 475 L CA -0.668 54.255 54.840 0.139 0.000 0.828 475 L CB 1.277 43.393 42.059 0.095 0.000 1.249 475 L HN 0.806 nan 8.230 nan 0.000 0.409 476 C N 3.612 122.972 119.300 0.099 0.000 2.637 476 C HA 0.466 4.932 4.460 0.010 0.000 0.418 476 C C 1.612 176.632 174.990 0.049 0.000 1.319 476 C CA -0.003 59.056 59.018 0.069 0.000 1.949 476 C CB 0.553 28.333 27.740 0.067 0.000 2.639 476 C HN 0.948 nan 8.230 nan 0.000 0.594 477 A N 4.402 127.243 122.820 0.035 0.000 2.238 477 A HA 0.419 4.744 4.320 0.010 0.000 0.210 477 A C 1.223 178.819 177.584 0.021 0.000 1.179 477 A CA 0.873 52.926 52.037 0.027 0.000 0.827 477 A CB -0.337 18.676 19.000 0.021 0.000 0.856 477 A HN 1.122 nan 8.150 nan 0.000 0.488 478 G N -0.483 108.329 108.800 0.021 0.000 3.441 478 G HA2 0.416 4.382 3.960 0.010 0.000 0.195 478 G HA3 0.416 4.382 3.960 0.010 0.000 0.195 478 G C 0.366 175.278 174.900 0.020 0.000 1.633 478 G CA -0.503 44.607 45.100 0.017 0.000 0.895 478 G HN 0.224 nan 8.290 nan 0.000 0.654 479 R N 0.064 120.575 120.500 0.019 0.000 2.727 479 R HA 0.267 4.613 4.340 0.010 0.000 0.410 479 R C -0.195 176.119 176.300 0.023 0.000 1.101 479 R CA -0.119 55.993 56.100 0.020 0.000 1.045 479 R CB -0.150 30.159 30.300 0.015 0.000 1.380 479 R HN 0.612 nan 8.270 nan 0.000 0.587 480 N N 1.691 120.409 118.700 0.030 0.000 2.714 480 N HA -0.190 4.556 4.740 0.010 0.000 0.250 480 N C -0.757 174.769 175.510 0.026 0.000 1.117 480 N CA 1.312 54.383 53.050 0.037 0.000 0.719 480 N CB -0.519 37.993 38.487 0.042 0.000 1.081 480 N HN 0.500 nan 8.380 nan 0.000 0.557 481 D N -1.655 118.755 120.400 0.018 0.000 2.940 481 D HA 0.169 4.815 4.640 0.010 0.000 0.366 481 D C -0.320 175.982 176.300 0.003 0.000 1.446 481 D CA -0.413 53.593 54.000 0.010 0.000 0.780 481 D CB -0.769 40.035 40.800 0.007 0.000 1.206 481 D HN 0.150 nan 8.370 nan 0.000 0.454 482 C N 0.871 120.173 119.300 0.003 0.000 2.679 482 C HA 0.252 4.717 4.460 0.010 0.000 0.417 482 C C 1.189 176.171 174.990 -0.015 0.000 1.302 482 C CA -0.521 58.493 59.018 -0.006 0.000 1.973 482 C CB -0.416 27.318 27.740 -0.009 0.000 2.715 482 C HN 0.382 nan 8.230 nan 0.000 0.628 483 I N 4.607 125.166 120.570 -0.019 0.000 2.517 483 I HA 0.115 4.291 4.170 0.010 0.000 0.285 483 I C 0.122 176.217 176.117 -0.037 0.000 1.106 483 I CA 0.604 61.890 61.300 -0.025 0.000 1.402 483 I CB 0.187 38.173 38.000 -0.022 0.000 1.399 483 I HN 0.387 nan 8.210 nan 0.000 0.535 484 I N 6.727 127.270 120.570 -0.044 0.000 2.347 484 I HA 0.250 4.426 4.170 0.010 0.000 0.283 484 I C -0.247 175.835 176.117 -0.058 0.000 1.058 484 I CA -0.384 60.878 61.300 -0.064 0.000 1.202 484 I CB 0.088 38.042 38.000 -0.077 0.000 1.386 484 I HN 0.557 nan 8.210 nan 0.000 0.475 485 D N 4.611 124.978 120.400 -0.056 0.000 2.712 485 D HA 0.285 4.931 4.640 0.010 0.000 0.252 485 D C 0.890 177.157 176.300 -0.055 0.000 1.123 485 D CA -0.766 53.204 54.000 -0.050 0.000 1.109 485 D CB 1.165 41.942 40.800 -0.040 0.000 1.313 485 D HN 0.143 nan 8.370 nan 0.000 0.629 486 K N -0.992 119.380 120.400 -0.047 0.000 2.063 486 K HA -0.121 4.205 4.320 0.010 0.000 0.208 486 K C 1.847 178.420 176.600 -0.045 0.000 1.048 486 K CA 1.390 57.650 56.287 -0.045 0.000 0.928 486 K CB -0.314 32.164 32.500 -0.037 0.000 0.713 486 K HN 0.428 nan 8.250 nan 0.000 0.442 487 I N 0.550 121.096 120.570 -0.039 0.000 2.480 487 I HA -0.071 4.105 4.170 0.010 0.000 0.251 487 I C 1.484 177.575 176.117 -0.043 0.000 1.124 487 I CA 1.236 62.515 61.300 -0.036 0.000 1.444 487 I CB 0.029 38.012 38.000 -0.027 0.000 1.098 487 I HN 0.050 nan 8.210 nan 0.000 0.428 488 R N 0.518 120.989 120.500 -0.049 0.000 2.300 488 R HA 0.118 4.464 4.340 0.010 0.000 0.199 488 R C 2.117 178.370 176.300 -0.078 0.000 0.920 488 R CA 0.410 56.478 56.100 -0.054 0.000 1.046 488 R CB -0.172 30.101 30.300 -0.044 0.000 0.984 488 R HN 0.469 nan 8.270 nan 0.000 0.493 489 R N 1.239 121.681 120.500 -0.097 0.000 2.152 489 R HA -0.102 4.244 4.340 0.010 0.000 0.232 489 R C 1.125 177.313 176.300 -0.187 0.000 1.117 489 R CA 1.272 57.280 56.100 -0.153 0.000 0.981 489 R CB -0.207 29.994 30.300 -0.165 0.000 0.870 489 R HN 0.070 nan 8.270 nan 0.000 0.451 490 K N 0.363 120.687 120.400 -0.127 0.000 2.288 490 K HA -0.016 4.310 4.320 0.010 0.000 0.201 490 K C 1.296 177.840 176.600 -0.094 0.000 1.048 490 K CA 1.112 57.334 56.287 -0.109 0.000 0.956 490 K CB -0.064 32.400 32.500 -0.061 0.000 0.746 490 K HN 0.229 nan 8.250 nan 0.000 0.461 491 N N 0.565 119.215 118.700 -0.083 0.000 2.080 491 N HA -0.121 4.625 4.740 0.010 0.000 0.189 491 N C 0.523 175.995 175.510 -0.065 0.000 1.036 491 N CA 0.864 53.878 53.050 -0.059 0.000 0.846 491 N CB -0.140 38.320 38.487 -0.045 0.000 1.015 491 N HN 0.081 nan 8.380 nan 0.000 0.423 492 C N 2.087 121.335 119.300 -0.087 0.000 2.437 492 C HA 0.434 4.899 4.460 0.010 0.000 0.307 492 C C -1.610 173.309 174.990 -0.119 0.000 1.093 492 C CA -1.851 57.125 59.018 -0.071 0.000 1.463 492 C CB 0.377 28.100 27.740 -0.029 0.000 1.926 492 C HN 0.257 nan 8.230 nan 0.000 0.420 493 P HA -0.045 nan 4.420 nan 0.000 0.220 493 P C 1.463 178.707 177.300 -0.094 0.000 1.148 493 P CA 1.640 64.574 63.100 -0.276 0.000 0.803 493 P CB 0.145 31.396 31.700 -0.749 0.000 0.782 494 A N -0.678 122.165 122.820 0.038 0.000 1.877 494 A HA -0.206 4.120 4.320 0.010 0.000 0.216 494 A C 2.398 180.124 177.584 0.237 0.000 1.186 494 A CA 1.815 54.026 52.037 0.290 0.000 0.620 494 A CB -1.674 17.473 19.000 0.246 0.000 0.822 494 A HN 0.223 nan 8.150 nan 0.000 0.443 495 C N -1.441 117.929 119.300 0.116 0.000 2.450 495 C HA 0.032 4.497 4.460 0.010 0.000 0.279 495 C C 2.776 177.806 174.990 0.066 0.000 1.335 495 C CA 0.967 60.032 59.018 0.077 0.000 1.749 495 C CB -1.254 26.502 27.740 0.027 0.000 1.963 495 C HN 0.707 nan 8.230 nan 0.000 0.501 496 R N -0.419 120.095 120.500 0.025 0.000 2.081 496 R HA -0.179 4.166 4.340 0.010 0.000 0.235 496 R C 2.239 178.668 176.300 0.215 0.000 1.131 496 R CA 1.740 57.816 56.100 -0.040 0.000 0.960 496 R CB -0.522 29.525 30.300 -0.422 0.000 0.856 496 R HN 0.617 nan 8.270 nan 0.000 0.436 497 Y N 1.299 121.785 120.300 0.309 0.000 2.263 497 Y HA -0.139 4.416 4.550 0.009 0.000 0.292 497 Y C 2.399 178.431 175.900 0.220 0.000 1.130 497 Y CA 1.764 60.114 58.100 0.417 0.000 1.179 497 Y CB -0.270 38.430 38.460 0.400 0.000 0.998 497 Y HN 0.011 nan 8.280 nan 0.000 0.532 498 R N 0.710 121.265 120.500 0.092 0.000 2.091 498 R HA -0.176 4.169 4.340 0.010 0.000 0.238 498 R C 2.132 178.391 176.300 -0.070 0.000 1.136 498 R CA 1.973 58.045 56.100 -0.045 0.000 0.959 498 R CB -0.227 30.097 30.300 0.041 0.000 0.856 498 R HN 0.263 nan 8.270 nan 0.000 0.437 499 K N -0.075 120.316 120.400 -0.015 0.000 2.097 499 K HA -0.124 4.202 4.320 0.010 0.000 0.206 499 K C 2.206 178.776 176.600 -0.050 0.000 1.049 499 K CA 1.481 57.751 56.287 -0.029 0.000 0.933 499 K CB -0.130 32.360 32.500 -0.017 0.000 0.717 499 K HN 0.316 nan 8.250 nan 0.000 0.442 500 C N 0.981 120.266 119.300 -0.025 0.000 2.429 500 C HA -0.085 4.381 4.460 0.010 0.000 0.277 500 C C 2.575 177.445 174.990 -0.200 0.000 1.262 500 C CA 0.578 59.551 59.018 -0.075 0.000 1.733 500 C CB -0.824 27.002 27.740 0.143 0.000 2.010 500 C HN 0.410 nan 8.230 nan 0.000 0.483 501 L N 0.128 121.211 121.223 -0.234 0.000 2.056 501 L HA -0.187 4.158 4.340 0.010 0.000 0.207 501 L C 2.809 179.600 176.870 -0.133 0.000 1.078 501 L CA 1.467 56.182 54.840 -0.208 0.000 0.749 501 L CB -0.806 41.089 42.059 -0.272 0.000 0.901 501 L HN 0.440 nan 8.230 nan 0.000 0.433 502 Q N -0.094 119.641 119.800 -0.109 0.000 2.135 502 Q HA -0.193 4.152 4.340 0.010 0.000 0.204 502 Q C 2.324 178.284 176.000 -0.068 0.000 0.981 502 Q CA 1.548 57.309 55.803 -0.070 0.000 0.856 502 Q CB -0.286 28.420 28.738 -0.052 0.000 0.902 502 Q HN 0.553 nan 8.270 nan 0.000 0.425 503 A N 0.063 122.833 122.820 -0.082 0.000 2.121 503 A HA 0.105 4.430 4.320 0.010 0.000 0.218 503 A C 1.625 179.158 177.584 -0.085 0.000 1.154 503 A CA 1.224 53.215 52.037 -0.076 0.000 0.679 503 A CB -0.348 18.603 19.000 -0.081 0.000 0.795 503 A HN 0.521 nan 8.150 nan 0.000 0.458 504 G N -2.377 106.360 108.800 -0.105 0.000 2.168 504 G HA2 -0.192 3.774 3.960 0.010 0.000 0.197 504 G HA3 -0.192 3.774 3.960 0.010 0.000 0.197 504 G C 0.150 174.972 174.900 -0.130 0.000 0.997 504 G CA 0.035 45.080 45.100 -0.090 0.000 0.658 504 G HN 0.344 nan 8.290 nan 0.000 0.513 505 M N 1.581 121.021 119.600 -0.266 0.000 2.245 505 M HA 0.340 4.825 4.480 0.010 0.000 0.344 505 M C 0.381 176.506 176.300 -0.292 0.000 1.170 505 M CA 0.363 55.386 55.300 -0.461 0.000 1.135 505 M CB 0.377 32.279 32.600 -1.164 0.000 1.574 505 M HN 0.546 nan 8.290 nan 0.000 0.452 506 N N 2.702 121.382 118.700 -0.033 0.000 2.446 506 N HA 0.149 4.895 4.740 0.010 0.000 0.272 506 N C -0.514 175.168 175.510 0.288 0.000 1.127 506 N CA -0.667 52.510 53.050 0.211 0.000 0.896 506 N CB 1.344 39.907 38.487 0.126 0.000 1.658 506 N HN 0.493 nan 8.380 nan 0.000 0.483 507 L N 0.789 122.170 121.223 0.264 0.000 2.191 507 L HA 0.024 4.370 4.340 0.010 0.000 0.212 507 L C 1.419 178.435 176.870 0.243 0.000 1.103 507 L CA 1.908 56.847 54.840 0.164 0.000 0.769 507 L CB -0.421 41.646 42.059 0.014 0.000 0.908 507 L HN 0.707 nan 8.230 nan 0.000 0.438 508 E N -1.528 118.779 120.200 0.177 0.000 2.419 508 E HA 0.232 4.588 4.350 0.010 0.000 0.190 508 E C 1.832 178.511 176.600 0.133 0.000 1.040 508 E CA 0.508 56.992 56.400 0.140 0.000 0.900 508 E CB 0.044 29.799 29.700 0.093 0.000 1.054 508 E HN 0.387 nan 8.360 nan 0.000 0.462 509 A N 0.855 123.777 122.820 0.170 0.000 1.892 509 A HA -0.297 4.029 4.320 0.010 0.000 0.218 509 A C 2.146 179.780 177.584 0.082 0.000 1.188 509 A CA 1.959 54.066 52.037 0.116 0.000 0.631 509 A CB -0.390 18.686 19.000 0.127 0.000 0.822 509 A HN 0.316 nan 8.150 nan 0.000 0.447 510 R N -0.402 120.152 120.500 0.089 0.000 2.082 510 R HA -0.207 4.139 4.340 0.010 0.000 0.234 510 R C 2.372 178.701 176.300 0.049 0.000 1.136 510 R CA 2.572 58.705 56.100 0.055 0.000 0.935 510 R CB -0.508 29.824 30.300 0.054 0.000 0.842 510 R HN 0.429 nan 8.270 nan 0.000 0.430 511 K N -0.059 120.375 120.400 0.058 0.000 2.280 511 K HA -0.065 4.261 4.320 0.010 0.000 0.202 511 K C 1.988 178.612 176.600 0.040 0.000 1.047 511 K CA 1.889 58.204 56.287 0.046 0.000 0.942 511 K CB -1.098 31.433 32.500 0.051 0.000 0.739 511 K HN 0.439 nan 8.250 nan 0.000 0.457 512 T N -0.063 114.518 114.554 0.046 0.000 2.937 512 T HA -0.025 4.331 4.350 0.010 0.000 0.260 512 T C 1.987 176.705 174.700 0.029 0.000 1.051 512 T CA 1.268 63.391 62.100 0.038 0.000 1.141 512 T CB -0.045 68.850 68.868 0.045 0.000 0.879 512 T HN 0.618 nan 8.240 nan 0.000 0.459 513 K N 1.249 121.666 120.400 0.028 0.000 2.288 513 K HA -0.036 4.290 4.320 0.010 0.000 0.201 513 K C 2.436 179.045 176.600 0.016 0.000 1.048 513 K CA 1.264 57.562 56.287 0.019 0.000 0.956 513 K CB -0.099 32.411 32.500 0.016 0.000 0.746 513 K HN 0.270 nan 8.250 nan 0.000 0.461 514 K N 1.025 121.436 120.400 0.019 0.000 2.103 514 K HA -0.081 4.244 4.320 0.010 0.000 0.204 514 K C 2.348 178.957 176.600 0.015 0.000 1.052 514 K CA 1.774 58.071 56.287 0.016 0.000 0.945 514 K CB -1.107 31.404 32.500 0.019 0.000 0.722 514 K HN 0.421 nan 8.250 nan 0.000 0.443 515 K N 0.376 120.787 120.400 0.017 0.000 2.002 515 K HA 0.177 4.503 4.320 0.010 0.000 0.209 515 K C 2.675 179.283 176.600 0.012 0.000 1.048 515 K CA 2.155 58.451 56.287 0.015 0.000 0.930 515 K CB -1.772 30.738 32.500 0.018 0.000 0.714 515 K HN 0.991 nan 8.250 nan 0.000 0.438 516 I N 1.162 121.739 120.570 0.013 0.000 2.479 516 I HA 0.110 4.286 4.170 0.010 0.000 0.258 516 I C 1.990 178.111 176.117 0.008 0.000 1.165 516 I CA 2.498 63.804 61.300 0.010 0.000 1.422 516 I CB -2.328 35.678 38.000 0.010 0.000 1.087 516 I HN 0.818 nan 8.210 nan 0.000 0.441 517 K N 0.000 120.405 120.400 0.008 0.000 0.000 517 K HA 0.000 4.326 4.320 0.010 0.000 0.000 517 K CA 0.000 56.291 56.287 0.006 0.000 0.000 517 K CB 0.000 32.503 32.500 0.005 0.000 0.000 517 K HN 0.000 nan 8.250 nan 0.000 0.000