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 3g9j_1_B DATA FIRST_RESID 437 DATA SEQUENCE SHMCLVCSDE ASGCHYGVLT CGSCKVFFKR AVEGQHNYLC AGRNDCIIDK DATA SEQUENCE IRRKNCPACR YRKCLQAGMN LEARKTKKK 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 0.000 174.695 174.600 0.158 0.000 1.055 437 S CA 0.000 58.239 58.200 0.065 0.000 1.107 437 S CB 0.000 63.212 63.200 0.021 0.000 0.593 438 H N 1.176 120.237 119.070 -0.014 0.000 2.901 438 H HA 0.494 5.048 4.556 -0.004 0.000 0.227 438 H C -0.330 174.994 175.328 -0.008 0.000 1.390 438 H CA 0.004 56.044 56.048 -0.013 0.000 1.120 438 H CB 0.302 30.057 29.762 -0.012 0.000 2.131 438 H HN 0.814 nan 8.280 nan 0.000 0.549 439 M N -0.889 118.685 119.600 -0.043 0.000 2.456 439 M HA 0.388 4.866 4.480 -0.004 0.000 0.324 439 M C -0.462 175.787 176.300 -0.084 0.000 1.124 439 M CA -0.950 54.320 55.300 -0.050 0.000 0.959 439 M CB 1.666 34.257 32.600 -0.016 0.000 1.692 439 M HN 0.240 nan 8.290 nan 0.000 0.444 440 C N 3.834 123.091 119.300 -0.071 0.000 2.465 440 C HA 0.045 4.503 4.460 -0.004 0.000 0.402 440 C C 1.535 176.494 174.990 -0.052 0.000 1.448 440 C CA -0.035 58.947 59.018 -0.059 0.000 1.589 440 C CB -0.540 27.181 27.740 -0.032 0.000 2.535 440 C HN 0.995 nan 8.230 nan 0.000 0.600 441 L N 5.696 126.886 121.223 -0.054 0.000 2.418 441 L HA 0.027 4.365 4.340 -0.004 0.000 0.218 441 L C 2.084 178.927 176.870 -0.045 0.000 1.125 441 L CA 1.270 56.080 54.840 -0.049 0.000 0.835 441 L CB -0.201 41.825 42.059 -0.055 0.000 0.953 441 L HN 0.783 nan 8.230 nan 0.000 0.454 442 V N -1.404 118.486 119.914 -0.041 0.000 2.331 442 V HA -0.200 3.918 4.120 -0.004 0.000 0.242 442 V C 2.044 178.109 176.094 -0.048 0.000 1.034 442 V CA 1.580 63.855 62.300 -0.042 0.000 1.027 442 V CB -0.164 31.642 31.823 -0.027 0.000 0.667 442 V HN 0.698 nan 8.190 nan 0.000 0.457 443 C N -1.882 117.391 119.300 -0.045 0.000 3.336 443 C HA 0.470 4.927 4.460 -0.004 0.000 0.291 443 C C 1.485 176.453 174.990 -0.037 0.000 1.363 443 C CA -0.064 58.925 59.018 -0.049 0.000 1.737 443 C CB 0.076 27.781 27.740 -0.059 0.000 2.274 443 C HN 0.533 nan 8.230 nan 0.000 0.663 444 S N 1.162 116.842 115.700 -0.033 0.000 3.382 444 S HA -0.177 4.291 4.470 -0.004 0.000 0.293 444 S C -0.127 174.461 174.600 -0.020 0.000 1.262 444 S CA 1.377 59.561 58.200 -0.026 0.000 0.969 444 S CB -1.802 61.384 63.200 -0.023 0.000 1.136 444 S HN 0.922 nan 8.310 nan 0.000 0.635 445 D N 1.487 121.876 120.400 -0.020 0.000 2.414 445 D HA 0.247 4.885 4.640 -0.004 0.000 0.251 445 D C 0.408 176.704 176.300 -0.006 0.000 1.252 445 D CA -0.211 53.783 54.000 -0.010 0.000 0.999 445 D CB 0.431 41.226 40.800 -0.008 0.000 1.093 445 D HN 0.043 nan 8.370 nan 0.000 0.515 446 E N -0.058 120.147 120.200 0.009 0.000 2.415 446 E HA 0.265 4.613 4.350 -0.004 0.000 0.260 446 E C -0.487 176.116 176.600 0.005 0.000 1.016 446 E CA -0.097 56.318 56.400 0.025 0.000 0.924 446 E CB 0.560 30.291 29.700 0.052 0.000 0.961 446 E HN 0.393 nan 8.360 nan 0.000 0.459 447 A N 2.943 125.723 122.820 -0.068 0.000 2.425 447 A HA 0.129 4.447 4.320 -0.004 0.000 0.242 447 A C 1.129 178.677 177.584 -0.060 0.000 1.077 447 A CA 0.462 52.407 52.037 -0.153 0.000 0.781 447 A CB 0.316 19.070 19.000 -0.411 0.000 1.020 447 A HN 0.645 nan 8.150 nan 0.000 0.494 448 S N 0.453 116.178 115.700 0.042 0.000 2.578 448 S HA 0.545 5.013 4.470 -0.004 0.000 0.228 448 S C 0.692 175.386 174.600 0.156 0.000 1.022 448 S CA 0.594 58.892 58.200 0.164 0.000 0.967 448 S CB -0.102 63.211 63.200 0.188 0.000 0.914 448 S HN 2.254 nan 8.310 nan 0.000 0.515 449 G N -0.138 108.616 108.800 -0.076 0.000 2.323 449 G HA2 0.335 4.293 3.960 -0.004 0.000 0.291 449 G HA3 0.335 4.293 3.960 -0.004 0.000 0.291 449 G C -1.659 172.868 174.900 -0.620 0.000 1.278 449 G CA -0.199 44.692 45.100 -0.348 0.000 0.860 449 G HN 0.451 nan 8.290 nan 0.000 0.504 450 C N 1.832 120.798 119.300 -0.557 0.000 2.200 450 C HA 0.734 5.191 4.460 -0.004 0.000 0.328 450 C C -0.556 174.139 174.990 -0.492 0.000 1.148 450 C CA -0.731 58.044 59.018 -0.406 0.000 1.624 450 C CB -1.900 25.718 27.740 -0.202 0.000 2.167 450 C HN 0.589 nan 8.230 nan 0.000 0.484 451 H N 4.844 123.823 119.070 -0.152 0.000 2.539 451 H HA 0.238 4.795 4.556 0.000 0.000 0.332 451 H C 0.112 175.290 175.328 -0.251 0.000 1.031 451 H CA -0.213 55.648 56.048 -0.312 0.000 1.206 451 H CB 0.483 30.042 29.762 -0.338 0.000 1.446 451 H HN 0.885 nan 8.280 nan 0.000 0.496 452 Y N 1.306 121.681 120.300 0.125 0.000 3.978 452 Y HA -0.315 4.230 4.550 -0.008 0.000 0.219 452 Y C 1.538 177.426 175.900 -0.020 0.000 1.153 452 Y CA 0.772 58.913 58.100 0.068 0.000 1.718 452 Y CB -1.593 36.916 38.460 0.082 0.000 1.541 452 Y HN 1.064 nan 8.280 nan 0.000 0.640 453 G N -1.893 106.938 108.800 0.052 0.000 2.179 453 G HA2 -0.089 3.869 3.960 -0.004 0.000 0.220 453 G HA3 -0.089 3.869 3.960 -0.004 0.000 0.220 453 G C -0.396 174.483 174.900 -0.035 0.000 0.990 453 G CA -0.270 44.834 45.100 0.006 0.000 0.646 453 G HN 0.648 nan 8.290 nan 0.000 0.517 454 V N 1.167 121.050 119.914 -0.052 0.000 2.888 454 V HA 0.510 4.628 4.120 -0.004 0.000 0.309 454 V C 0.760 176.799 176.094 -0.092 0.000 1.114 454 V CA -1.056 61.202 62.300 -0.069 0.000 0.940 454 V CB 2.113 33.893 31.823 -0.072 0.000 1.021 454 V HN 0.288 nan 8.190 nan 0.000 0.426 455 L N 4.381 125.538 121.223 -0.110 0.000 2.660 455 L HA 0.280 4.618 4.340 -0.004 0.000 0.272 455 L C 0.546 177.362 176.870 -0.090 0.000 1.194 455 L CA 0.878 55.627 54.840 -0.150 0.000 0.945 455 L CB 0.278 42.237 42.059 -0.167 0.000 1.212 455 L HN 1.027 nan 8.230 nan 0.000 0.490 456 T N 0.121 114.660 114.554 -0.025 0.000 2.864 456 T HA 0.450 4.798 4.350 -0.004 0.000 0.299 456 T C 0.001 174.763 174.700 0.103 0.000 1.166 456 T CA -1.070 61.059 62.100 0.048 0.000 1.007 456 T CB 1.473 70.402 68.868 0.101 0.000 1.219 456 T HN 0.648 nan 8.240 nan 0.000 0.506 457 C N 0.476 119.808 119.300 0.053 0.000 2.553 457 C HA 0.832 5.290 4.460 -0.004 0.000 0.345 457 C C 2.435 177.439 174.990 0.023 0.000 1.369 457 C CA 0.155 59.200 59.018 0.046 0.000 2.447 457 C CB -0.681 27.071 27.740 0.020 0.000 2.358 457 C HN 1.177 nan 8.230 nan 0.000 0.676 458 G N 0.613 109.406 108.800 -0.011 0.000 2.432 458 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.219 458 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.219 458 G C 1.654 176.544 174.900 -0.016 0.000 1.135 458 G CA 1.381 46.432 45.100 -0.082 0.000 0.767 458 G HN 1.116 nan 8.290 nan 0.000 0.550 459 S N -0.171 115.543 115.700 0.024 0.000 2.368 459 S HA -0.151 4.317 4.470 -0.004 0.000 0.224 459 S C 2.323 176.999 174.600 0.126 0.000 1.029 459 S CA 1.385 59.623 58.200 0.063 0.000 0.988 459 S CB -0.900 62.323 63.200 0.039 0.000 0.838 459 S HN 0.318 nan 8.310 nan 0.000 0.462 460 C N 2.098 121.462 119.300 0.105 0.000 2.440 460 C HA 0.092 4.550 4.460 -0.004 0.000 0.278 460 C C 2.810 177.981 174.990 0.300 0.000 1.295 460 C CA 0.965 60.093 59.018 0.183 0.000 1.738 460 C CB -1.136 26.664 27.740 0.100 0.000 1.987 460 C HN 0.791 nan 8.230 nan 0.000 0.492 461 K N 0.789 121.300 120.400 0.184 0.000 2.020 461 K HA -0.201 4.117 4.320 -0.004 0.000 0.212 461 K C 1.981 178.811 176.600 0.384 0.000 1.050 461 K CA 2.023 58.450 56.287 0.233 0.000 0.929 461 K CB -0.473 31.914 32.500 -0.188 0.000 0.714 461 K HN 0.313 nan 8.250 nan 0.000 0.443 462 V N 0.772 120.824 119.914 0.230 0.000 2.591 462 V HA -0.125 3.993 4.120 -0.004 0.000 0.249 462 V C 1.890 178.114 176.094 0.216 0.000 1.053 462 V CA 1.433 63.855 62.300 0.203 0.000 1.068 462 V CB -0.540 31.352 31.823 0.115 0.000 0.689 462 V HN 0.472 nan 8.190 nan 0.000 0.462 463 F N 0.459 120.499 119.950 0.150 0.000 2.126 463 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 463 F C 1.903 177.828 175.800 0.208 0.000 1.096 463 F CA 2.572 60.661 58.000 0.149 0.000 1.255 463 F CB -0.544 38.541 39.000 0.140 0.000 0.997 463 F HN 0.306 nan 8.300 nan 0.000 0.479 464 F N 1.411 121.478 119.950 0.194 0.000 2.113 464 F HA -0.086 4.441 4.527 0.000 0.000 0.297 464 F C 2.431 178.188 175.800 -0.071 0.000 1.103 464 F CA 1.987 60.053 58.000 0.111 0.000 1.248 464 F CB -0.772 38.371 39.000 0.237 0.000 0.999 464 F HN -0.049 nan 8.300 nan 0.000 0.475 465 K N 0.762 121.127 120.400 -0.058 0.000 2.044 465 K HA -0.206 4.111 4.320 -0.004 0.000 0.210 465 K C 2.202 178.647 176.600 -0.258 0.000 1.049 465 K CA 1.838 57.988 56.287 -0.228 0.000 0.927 465 K CB -0.410 32.120 32.500 0.050 0.000 0.713 465 K HN 0.233 nan 8.250 nan 0.000 0.443 466 R N -0.487 119.897 120.500 -0.194 0.000 2.075 466 R HA 0.009 4.347 4.340 -0.004 0.000 0.232 466 R C 2.344 178.457 176.300 -0.312 0.000 1.126 466 R CA 1.281 57.256 56.100 -0.208 0.000 0.963 466 R CB -0.466 29.742 30.300 -0.153 0.000 0.858 466 R HN 0.336 nan 8.270 nan 0.000 0.435 467 A N 0.199 122.732 122.820 -0.477 0.000 1.933 467 A HA -0.108 4.210 4.320 -0.004 0.000 0.218 467 A C 2.233 179.574 177.584 -0.405 0.000 1.175 467 A CA 1.323 53.035 52.037 -0.541 0.000 0.628 467 A CB -0.359 18.143 19.000 -0.830 0.000 0.814 467 A HN 0.155 nan 8.150 nan 0.000 0.444 468 V N -0.267 119.351 119.914 -0.493 0.000 2.649 468 V HA -0.081 4.037 4.120 -0.004 0.000 0.248 468 V C 2.381 178.331 176.094 -0.241 0.000 1.054 468 V CA 1.706 63.777 62.300 -0.382 0.000 1.073 468 V CB -0.364 31.070 31.823 -0.648 0.000 0.699 468 V HN 0.461 nan 8.190 nan 0.000 0.463 469 E N 0.126 120.180 120.200 -0.243 0.000 2.230 469 E HA 0.068 4.416 4.350 -0.004 0.000 0.192 469 E C 1.335 177.837 176.600 -0.163 0.000 0.987 469 E CA 0.996 57.294 56.400 -0.171 0.000 0.841 469 E CB 0.041 29.656 29.700 -0.140 0.000 0.783 469 E HN 0.606 nan 8.360 nan 0.000 0.481 470 G N -0.119 108.562 108.800 -0.198 0.000 3.310 470 G HA2 0.298 4.256 3.960 -0.004 0.000 0.176 470 G HA3 0.298 4.256 3.960 -0.004 0.000 0.176 470 G C -0.614 174.099 174.900 -0.312 0.000 1.307 470 G CA -0.303 44.672 45.100 -0.209 0.000 0.935 470 G HN -0.042 nan 8.290 nan 0.000 0.628 471 Q N 0.256 119.844 119.800 -0.353 0.000 2.266 471 Q HA 0.470 4.808 4.340 -0.004 0.000 0.261 471 Q C -0.510 175.098 176.000 -0.652 0.000 0.985 471 Q CA -0.553 54.936 55.803 -0.523 0.000 0.873 471 Q CB 1.497 30.014 28.738 -0.368 0.000 1.306 471 Q HN 0.790 nan 8.270 nan 0.000 0.447 472 H N -0.386 118.287 119.070 -0.660 0.000 2.790 472 H HA 0.302 4.855 4.556 -0.005 0.000 0.232 472 H C -0.595 174.157 175.328 -0.959 0.000 1.313 472 H CA -0.468 54.869 56.048 -1.185 0.000 1.011 472 H CB 0.147 29.246 29.762 -1.106 0.000 2.105 472 H HN 0.425 nan 8.280 nan 0.000 0.580 473 N N 1.806 120.125 118.700 -0.635 0.000 3.193 473 N HA 0.031 4.769 4.740 -0.004 0.000 0.312 473 N C -0.783 174.617 175.510 -0.184 0.000 1.261 473 N CA 0.004 52.872 53.050 -0.305 0.000 1.208 473 N CB -0.656 37.707 38.487 -0.207 0.000 1.471 473 N HN 0.378 nan 8.380 nan 0.000 0.548 474 Y N 0.141 120.475 120.300 0.056 0.000 2.334 474 Y HA 0.425 4.970 4.550 -0.009 0.000 0.325 474 Y C 0.126 176.067 175.900 0.067 0.000 1.308 474 Y CA -1.244 56.896 58.100 0.068 0.000 1.389 474 Y CB 0.902 39.428 38.460 0.110 0.000 1.328 474 Y HN 0.077 nan 8.280 nan 0.000 0.532 475 L N 1.335 122.702 121.223 0.240 0.000 2.436 475 L HA 0.432 4.770 4.340 -0.004 0.000 0.268 475 L C -1.094 175.846 176.870 0.116 0.000 0.974 475 L CA -0.949 53.978 54.840 0.146 0.000 0.826 475 L CB 1.511 43.629 42.059 0.097 0.000 1.291 475 L HN 0.845 nan 8.230 nan 0.000 0.406 476 C N 3.516 122.875 119.300 0.097 0.000 2.527 476 C HA 0.662 5.120 4.460 -0.004 0.000 0.396 476 C C 1.612 176.631 174.990 0.048 0.000 1.289 476 C CA 0.131 59.189 59.018 0.068 0.000 2.047 476 C CB 0.357 28.135 27.740 0.065 0.000 2.568 476 C HN 0.974 nan 8.230 nan 0.000 0.573 477 A N 4.164 127.005 122.820 0.035 0.000 2.195 477 A HA 0.406 4.724 4.320 -0.004 0.000 0.210 477 A C 1.255 178.851 177.584 0.020 0.000 1.165 477 A CA 0.949 53.002 52.037 0.026 0.000 0.806 477 A CB -0.339 18.673 19.000 0.020 0.000 0.847 477 A HN 1.097 nan 8.150 nan 0.000 0.482 478 G N -0.448 108.364 108.800 0.020 0.000 3.374 478 G HA2 0.407 4.365 3.960 -0.004 0.000 0.200 478 G HA3 0.407 4.365 3.960 -0.004 0.000 0.200 478 G C 0.352 175.263 174.900 0.019 0.000 1.801 478 G CA -0.489 44.620 45.100 0.016 0.000 0.842 478 G HN 0.219 nan 8.290 nan 0.000 0.688 479 R N 0.568 121.079 120.500 0.018 0.000 2.734 479 R HA 0.238 4.575 4.340 -0.004 0.000 0.395 479 R C -0.225 176.089 176.300 0.022 0.000 1.096 479 R CA -0.471 55.640 56.100 0.019 0.000 1.071 479 R CB 0.140 30.448 30.300 0.014 0.000 1.348 479 R HN 0.430 nan 8.270 nan 0.000 0.600 480 N N 2.427 121.145 118.700 0.030 0.000 2.686 480 N HA -0.185 4.553 4.740 -0.004 0.000 0.249 480 N C -0.538 174.987 175.510 0.024 0.000 1.082 480 N CA 1.877 54.949 53.050 0.035 0.000 0.725 480 N CB -0.564 37.948 38.487 0.041 0.000 1.009 480 N HN 0.600 nan 8.380 nan 0.000 0.545 481 D N -1.837 118.573 120.400 0.016 0.000 2.940 481 D HA 0.110 4.748 4.640 -0.004 0.000 0.366 481 D C -0.025 176.275 176.300 0.001 0.000 1.446 481 D CA -0.418 53.586 54.000 0.007 0.000 0.780 481 D CB -0.921 39.882 40.800 0.005 0.000 1.206 481 D HN 0.048 nan 8.370 nan 0.000 0.454 482 C N 1.049 120.349 119.300 0.001 0.000 2.657 482 C HA 0.225 4.682 4.460 -0.004 0.000 0.420 482 C C 1.286 176.266 174.990 -0.017 0.000 1.323 482 C CA -0.590 58.423 59.018 -0.008 0.000 1.894 482 C CB -0.412 27.321 27.740 -0.011 0.000 2.681 482 C HN 0.375 nan 8.230 nan 0.000 0.613 483 I N 4.624 125.182 120.570 -0.020 0.000 2.517 483 I HA 0.077 4.245 4.170 -0.004 0.000 0.285 483 I C 0.085 176.180 176.117 -0.037 0.000 1.106 483 I CA 0.516 61.801 61.300 -0.025 0.000 1.402 483 I CB 0.164 38.151 38.000 -0.021 0.000 1.399 483 I HN 0.407 nan 8.210 nan 0.000 0.535 484 I N 6.715 127.259 120.570 -0.044 0.000 2.361 484 I HA 0.212 4.380 4.170 -0.004 0.000 0.282 484 I C -0.071 176.012 176.117 -0.056 0.000 1.075 484 I CA -0.385 60.878 61.300 -0.062 0.000 1.205 484 I CB -0.244 37.710 38.000 -0.077 0.000 1.406 484 I HN 0.551 nan 8.210 nan 0.000 0.481 485 D N 4.339 124.708 120.400 -0.051 0.000 2.650 485 D HA 0.272 4.910 4.640 -0.004 0.000 0.255 485 D C 0.986 177.259 176.300 -0.045 0.000 1.135 485 D CA -0.773 53.202 54.000 -0.042 0.000 1.099 485 D CB 1.133 41.915 40.800 -0.031 0.000 1.273 485 D HN 0.155 nan 8.370 nan 0.000 0.628 486 K N -0.578 119.801 120.400 -0.034 0.000 2.032 486 K HA -0.103 4.215 4.320 -0.004 0.000 0.209 486 K C 1.794 178.373 176.600 -0.034 0.000 1.048 486 K CA 1.396 57.664 56.287 -0.032 0.000 0.927 486 K CB -0.251 32.237 32.500 -0.020 0.000 0.712 486 K HN 0.516 nan 8.250 nan 0.000 0.441 487 I N 0.239 120.791 120.570 -0.030 0.000 2.400 487 I HA -0.142 4.026 4.170 -0.004 0.000 0.248 487 I C 2.128 178.222 176.117 -0.038 0.000 1.109 487 I CA 0.809 62.092 61.300 -0.029 0.000 1.425 487 I CB -0.009 37.979 38.000 -0.021 0.000 1.094 487 I HN 0.107 nan 8.210 nan 0.000 0.425 488 R N 0.900 121.374 120.500 -0.043 0.000 2.299 488 R HA -0.002 4.336 4.340 -0.004 0.000 0.197 488 R C 2.110 178.365 176.300 -0.075 0.000 0.971 488 R CA 0.127 56.198 56.100 -0.049 0.000 1.030 488 R CB -0.152 30.124 30.300 -0.041 0.000 0.932 488 R HN 0.436 nan 8.270 nan 0.000 0.477 489 R N 1.018 121.463 120.500 -0.092 0.000 2.200 489 R HA -0.117 4.220 4.340 -0.004 0.000 0.234 489 R C 1.257 177.451 176.300 -0.177 0.000 1.127 489 R CA 1.272 57.283 56.100 -0.149 0.000 0.989 489 R CB -0.214 29.990 30.300 -0.160 0.000 0.869 489 R HN 0.093 nan 8.270 nan 0.000 0.459 490 K N 0.794 121.125 120.400 -0.115 0.000 2.155 490 K HA 0.002 4.319 4.320 -0.004 0.000 0.203 490 K C 1.580 178.130 176.600 -0.084 0.000 1.052 490 K CA 1.392 57.623 56.287 -0.093 0.000 0.948 490 K CB -0.092 32.377 32.500 -0.052 0.000 0.728 490 K HN 0.413 nan 8.250 nan 0.000 0.448 491 N N -0.213 118.443 118.700 -0.074 0.000 2.084 491 N HA -0.143 4.595 4.740 -0.004 0.000 0.190 491 N C 0.437 175.910 175.510 -0.062 0.000 1.030 491 N CA 0.656 53.673 53.050 -0.054 0.000 0.849 491 N CB 0.072 38.535 38.487 -0.041 0.000 1.012 491 N HN 0.051 nan 8.380 nan 0.000 0.423 492 C N 1.581 120.829 119.300 -0.086 0.000 2.647 492 C HA 0.371 4.829 4.460 -0.004 0.000 0.273 492 C C -1.764 173.152 174.990 -0.124 0.000 1.088 492 C CA -1.891 57.082 59.018 -0.076 0.000 1.529 492 C CB 0.320 28.039 27.740 -0.035 0.000 1.810 492 C HN 0.255 nan 8.230 nan 0.000 0.422 493 P HA -0.062 nan 4.420 nan 0.000 0.222 493 P C 1.476 178.732 177.300 -0.073 0.000 1.147 493 P CA 1.549 64.480 63.100 -0.283 0.000 0.790 493 P CB 0.164 31.385 31.700 -0.798 0.000 0.780 494 A N -0.814 122.022 122.820 0.028 0.000 1.877 494 A HA -0.216 4.102 4.320 -0.004 0.000 0.216 494 A C 2.359 180.091 177.584 0.246 0.000 1.186 494 A CA 1.843 54.060 52.037 0.299 0.000 0.620 494 A CB -1.625 17.521 19.000 0.243 0.000 0.822 494 A HN 0.233 nan 8.150 nan 0.000 0.443 495 C N -1.550 117.820 119.300 0.117 0.000 2.464 495 C HA 0.094 4.552 4.460 -0.004 0.000 0.278 495 C C 2.740 177.766 174.990 0.061 0.000 1.375 495 C CA 0.798 59.862 59.018 0.077 0.000 1.761 495 C CB -1.224 26.532 27.740 0.026 0.000 1.944 495 C HN 0.684 nan 8.230 nan 0.000 0.509 496 R N -0.460 120.055 120.500 0.025 0.000 2.092 496 R HA -0.147 4.191 4.340 -0.004 0.000 0.231 496 R C 2.202 178.619 176.300 0.194 0.000 1.119 496 R CA 1.532 57.588 56.100 -0.073 0.000 0.970 496 R CB -0.449 29.558 30.300 -0.489 0.000 0.864 496 R HN 0.603 nan 8.270 nan 0.000 0.440 497 Y N 1.282 121.778 120.300 0.327 0.000 2.263 497 Y HA -0.117 4.433 4.550 0.000 0.000 0.292 497 Y C 2.415 178.457 175.900 0.238 0.000 1.130 497 Y CA 1.641 60.016 58.100 0.458 0.000 1.179 497 Y CB -0.233 38.504 38.460 0.462 0.000 0.998 497 Y HN -0.028 nan 8.280 nan 0.000 0.532 498 R N 0.660 121.216 120.500 0.093 0.000 2.073 498 R HA -0.196 4.141 4.340 -0.004 0.000 0.234 498 R C 2.333 178.593 176.300 -0.067 0.000 1.134 498 R CA 1.983 58.062 56.100 -0.034 0.000 0.952 498 R CB -0.338 29.989 30.300 0.045 0.000 0.850 498 R HN 0.263 nan 8.270 nan 0.000 0.433 499 K N -0.179 120.209 120.400 -0.020 0.000 2.211 499 K HA -0.100 4.218 4.320 -0.004 0.000 0.203 499 K C 1.942 178.502 176.600 -0.066 0.000 1.050 499 K CA 1.328 57.592 56.287 -0.039 0.000 0.945 499 K CB 0.007 32.490 32.500 -0.029 0.000 0.732 499 K HN 0.313 nan 8.250 nan 0.000 0.451 500 C N 0.536 119.804 119.300 -0.054 0.000 2.446 500 C HA -0.028 4.430 4.460 -0.004 0.000 0.277 500 C C 2.419 177.263 174.990 -0.243 0.000 1.275 500 C CA 0.355 59.294 59.018 -0.131 0.000 1.727 500 C CB -0.714 27.029 27.740 0.006 0.000 2.010 500 C HN 0.476 nan 8.230 nan 0.000 0.486 501 L N 0.542 121.611 121.223 -0.257 0.000 2.056 501 L HA -0.180 4.158 4.340 -0.004 0.000 0.207 501 L C 2.729 179.511 176.870 -0.145 0.000 1.078 501 L CA 1.598 56.301 54.840 -0.228 0.000 0.749 501 L CB -0.740 41.135 42.059 -0.306 0.000 0.901 501 L HN 0.335 nan 8.230 nan 0.000 0.433 502 Q N 0.256 119.984 119.800 -0.121 0.000 2.230 502 Q HA -0.087 4.251 4.340 -0.004 0.000 0.202 502 Q C 1.898 177.853 176.000 -0.076 0.000 0.963 502 Q CA 1.506 57.261 55.803 -0.079 0.000 0.866 502 Q CB -0.025 28.677 28.738 -0.060 0.000 0.931 502 Q HN 0.410 nan 8.270 nan 0.000 0.452 503 A N -1.141 121.620 122.820 -0.097 0.000 2.208 503 A HA 0.421 4.739 4.320 -0.004 0.000 0.209 503 A C 1.516 179.043 177.584 -0.095 0.000 1.161 503 A CA 0.760 52.743 52.037 -0.089 0.000 0.782 503 A CB -0.361 18.582 19.000 -0.095 0.000 0.816 503 A HN 0.649 nan 8.150 nan 0.000 0.477 504 G N -1.737 106.997 108.800 -0.110 0.000 2.179 504 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.220 504 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.220 504 G C 0.206 175.038 174.900 -0.114 0.000 0.990 504 G CA 0.030 45.079 45.100 -0.086 0.000 0.646 504 G HN 0.342 nan 8.290 nan 0.000 0.517 505 M N 0.778 120.235 119.600 -0.239 0.000 2.251 505 M HA 0.339 4.817 4.480 -0.004 0.000 0.343 505 M C 0.617 176.791 176.300 -0.209 0.000 1.245 505 M CA 1.199 56.270 55.300 -0.381 0.000 1.061 505 M CB 0.166 32.183 32.600 -0.971 0.000 1.723 505 M HN 0.685 nan 8.290 nan 0.000 0.449 506 N N 0.932 119.648 118.700 0.027 0.000 2.636 506 N HA 0.276 5.013 4.740 -0.004 0.000 0.261 506 N C -0.567 175.094 175.510 0.252 0.000 1.195 506 N CA -0.855 52.326 53.050 0.218 0.000 0.902 506 N CB 0.785 39.349 38.487 0.128 0.000 1.627 506 N HN 0.304 nan 8.380 nan 0.000 0.491 507 L N 0.546 121.882 121.223 0.188 0.000 2.027 507 L HA 0.020 4.358 4.340 -0.004 0.000 0.206 507 L C 1.595 178.594 176.870 0.215 0.000 1.074 507 L CA 1.706 56.624 54.840 0.131 0.000 0.745 507 L CB -0.807 41.254 42.059 0.002 0.000 0.898 507 L HN 0.729 nan 8.230 nan 0.000 0.433 508 E N -0.226 120.058 120.200 0.141 0.000 2.438 508 E HA 0.042 4.390 4.350 -0.004 0.000 0.192 508 E C 1.957 178.625 176.600 0.115 0.000 1.110 508 E CA 0.624 57.093 56.400 0.114 0.000 0.893 508 E CB -0.357 29.388 29.700 0.076 0.000 0.990 508 E HN 0.395 nan 8.360 nan 0.000 0.490 509 A N 1.566 124.478 122.820 0.153 0.000 1.865 509 A HA -0.231 4.087 4.320 -0.004 0.000 0.217 509 A C 2.245 179.878 177.584 0.081 0.000 1.191 509 A CA 1.622 53.726 52.037 0.113 0.000 0.623 509 A CB -0.403 18.677 19.000 0.133 0.000 0.826 509 A HN 0.194 nan 8.150 nan 0.000 0.444 510 R N -0.166 120.389 120.500 0.093 0.000 2.115 510 R HA -0.114 4.223 4.340 -0.004 0.000 0.230 510 R C 1.974 178.303 176.300 0.049 0.000 1.111 510 R CA 1.718 57.852 56.100 0.057 0.000 0.976 510 R CB -0.190 30.144 30.300 0.057 0.000 0.870 510 R HN 0.566 nan 8.270 nan 0.000 0.445 511 K N -0.991 119.445 120.400 0.060 0.000 2.103 511 K HA -0.012 4.306 4.320 -0.004 0.000 0.204 511 K C 1.945 178.567 176.600 0.038 0.000 1.052 511 K CA 1.628 57.943 56.287 0.047 0.000 0.945 511 K CB 0.041 32.572 32.500 0.051 0.000 0.722 511 K HN 0.096 nan 8.250 nan 0.000 0.443 512 T N 1.323 115.902 114.554 0.042 0.000 2.821 512 T HA -0.123 4.224 4.350 -0.004 0.000 0.267 512 T C 1.723 176.437 174.700 0.025 0.000 1.046 512 T CA 1.108 63.227 62.100 0.033 0.000 1.139 512 T CB 0.006 68.896 68.868 0.036 0.000 0.871 512 T HN 0.225 nan 8.240 nan 0.000 0.454 513 K N 1.500 121.914 120.400 0.025 0.000 2.147 513 K HA -0.047 4.271 4.320 -0.004 0.000 0.205 513 K C 1.650 178.259 176.600 0.014 0.000 1.049 513 K CA 1.208 57.505 56.287 0.016 0.000 0.936 513 K CB -0.114 32.394 32.500 0.013 0.000 0.722 513 K HN 0.262 nan 8.250 nan 0.000 0.446 514 K N 1.270 121.681 120.400 0.017 0.000 3.226 514 K HA 0.213 4.531 4.320 -0.004 0.000 0.268 514 K C 0.001 176.610 176.600 0.015 0.000 1.217 514 K CA 0.599 56.895 56.287 0.015 0.000 1.242 514 K CB -0.190 32.320 32.500 0.017 0.000 1.389 514 K HN 0.462 nan 8.250 nan 0.000 0.406 515 K N 0.000 120.408 120.400 0.014 0.000 2.780 515 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 515 K CA 0.000 56.295 56.287 0.013 0.000 0.838 515 K CB 0.000 32.509 32.500 0.015 0.000 1.064 515 K HN 0.000 nan 8.250 nan 0.000 0.543