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 3fyl_1_B DATA FIRST_RESID 437 DATA SEQUENCE SHMCLVCSDE ASGCHYGVLT CGSCKVFFKR AVEGQHNYLC AGRNDCIIDK DATA SEQUENCE IRRKNCPACR YRKCLQAGMN LEARKT 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 0.000 174.563 174.600 -0.062 0.000 0.000 437 S CA 0.000 58.143 58.200 -0.095 0.000 0.000 437 S CB 0.000 63.139 63.200 -0.101 0.000 0.000 438 H N 1.219 120.285 119.070 -0.006 0.000 3.268 438 H HA 0.675 5.231 4.556 -0.000 0.000 0.213 438 H C 0.002 175.330 175.328 -0.001 0.000 1.858 438 H CA -0.196 55.849 56.048 -0.006 0.000 1.386 438 H CB -0.591 29.168 29.762 -0.005 0.000 1.734 438 H HN 0.546 nan 8.280 nan 0.000 0.612 439 M N 1.525 121.084 119.600 -0.068 0.000 2.383 439 M HA 0.213 4.693 4.480 0.000 0.000 0.325 439 M C -0.360 175.935 176.300 -0.009 0.000 1.092 439 M CA -1.068 54.195 55.300 -0.063 0.000 0.961 439 M CB 2.004 34.549 32.600 -0.092 0.000 1.672 439 M HN 0.630 nan 8.290 nan 0.000 0.438 440 C N 4.455 123.761 119.300 0.010 0.000 2.538 440 C HA 0.023 4.483 4.460 0.000 0.000 0.408 440 C C 1.654 176.648 174.990 0.007 0.000 1.421 440 C CA -0.009 59.023 59.018 0.024 0.000 1.642 440 C CB -0.681 27.078 27.740 0.032 0.000 2.553 440 C HN 0.942 nan 8.230 nan 0.000 0.604 441 L N 5.287 126.516 121.223 0.010 0.000 2.478 441 L HA -0.020 4.320 4.340 0.000 0.000 0.223 441 L C 1.908 178.780 176.870 0.005 0.000 1.140 441 L CA 0.513 55.353 54.840 0.001 0.000 0.842 441 L CB -0.256 41.802 42.059 -0.002 0.000 0.953 441 L HN 0.769 nan 8.230 nan 0.000 0.452 442 V N -1.145 118.778 119.914 0.014 0.000 2.581 442 V HA -0.152 3.969 4.120 0.000 0.000 0.240 442 V C 1.901 177.992 176.094 -0.005 0.000 1.054 442 V CA 1.388 63.697 62.300 0.015 0.000 1.076 442 V CB 0.641 32.488 31.823 0.041 0.000 0.748 442 V HN 0.726 nan 8.190 nan 0.000 0.474 443 C N -2.200 117.094 119.300 -0.010 0.000 3.491 443 C HA 0.496 4.956 4.460 0.000 0.000 0.298 443 C C 1.526 176.503 174.990 -0.022 0.000 1.424 443 C CA 0.065 59.068 59.018 -0.025 0.000 1.772 443 C CB 0.318 28.034 27.740 -0.041 0.000 2.447 443 C HN 0.493 nan 8.230 nan 0.000 0.670 444 S N 0.672 116.362 115.700 -0.016 0.000 2.929 444 S HA -0.182 4.288 4.470 0.000 0.000 0.271 444 S C -0.045 174.542 174.600 -0.023 0.000 1.295 444 S CA 1.437 59.622 58.200 -0.025 0.000 1.277 444 S CB -1.755 61.427 63.200 -0.030 0.000 1.557 444 S HN 0.899 nan 8.310 nan 0.000 0.666 445 D N 1.686 122.080 120.400 -0.009 0.000 2.352 445 D HA 0.306 4.946 4.640 0.000 0.000 0.238 445 D C 0.429 176.737 176.300 0.014 0.000 1.286 445 D CA 0.077 54.078 54.000 0.002 0.000 0.923 445 D CB 0.404 41.210 40.800 0.010 0.000 1.146 445 D HN 0.369 nan 8.370 nan 0.000 0.471 446 E N -0.135 120.087 120.200 0.036 0.000 2.415 446 E HA 0.321 4.671 4.350 0.000 0.000 0.260 446 E C -1.018 175.636 176.600 0.090 0.000 1.016 446 E CA -0.365 56.084 56.400 0.081 0.000 0.924 446 E CB 0.346 30.113 29.700 0.111 0.000 0.961 446 E HN 0.363 nan 8.360 nan 0.000 0.459 447 A N 3.677 126.558 122.820 0.102 0.000 2.351 447 A HA 0.340 4.660 4.320 0.000 0.000 0.257 447 A C 0.870 178.516 177.584 0.103 0.000 1.087 447 A CA 0.203 52.299 52.037 0.097 0.000 0.798 447 A CB 0.648 19.692 19.000 0.073 0.000 1.033 447 A HN 0.848 nan 8.150 nan 0.000 0.488 448 S N 0.507 116.285 115.700 0.131 0.000 2.520 448 S HA 0.540 5.010 4.470 0.000 0.000 0.219 448 S C 0.762 175.397 174.600 0.058 0.000 1.028 448 S CA 0.568 58.844 58.200 0.127 0.000 0.921 448 S CB 0.003 63.312 63.200 0.181 0.000 0.844 448 S HN 2.074 nan 8.310 nan 0.000 0.495 449 G N -0.461 108.290 108.800 -0.080 0.000 2.340 449 G HA2 0.370 4.330 3.960 0.000 0.000 0.299 449 G HA3 0.370 4.330 3.960 0.000 0.000 0.299 449 G C -1.700 172.861 174.900 -0.566 0.000 1.291 449 G CA -0.367 44.506 45.100 -0.379 0.000 0.841 449 G HN 0.189 nan 8.290 nan 0.000 0.500 450 C N 2.444 121.432 119.300 -0.520 0.000 2.203 450 C HA 0.479 4.939 4.460 0.000 0.000 0.413 450 C C -0.041 174.731 174.990 -0.363 0.000 1.054 450 C CA -0.848 57.967 59.018 -0.338 0.000 1.496 450 C CB -2.268 25.366 27.740 -0.176 0.000 1.573 450 C HN 0.480 nan 8.230 nan 0.000 0.498 451 H N 1.767 120.759 119.070 -0.130 0.000 2.580 451 H HA 0.123 4.679 4.556 0.000 0.000 0.322 451 H C 0.357 175.563 175.328 -0.202 0.000 1.082 451 H CA 0.003 55.870 56.048 -0.302 0.000 1.383 451 H CB 0.371 29.954 29.762 -0.299 0.000 1.450 451 H HN 0.655 nan 8.280 nan 0.000 0.505 452 Y N 1.006 121.385 120.300 0.131 0.000 3.617 452 Y HA -0.280 4.270 4.550 -0.000 0.000 0.215 452 Y C 1.628 177.525 175.900 -0.005 0.000 1.178 452 Y CA 1.223 59.371 58.100 0.080 0.000 1.517 452 Y CB -1.989 36.543 38.460 0.120 0.000 1.457 452 Y HN 1.101 nan 8.280 nan 0.000 0.615 453 G N -2.835 106.000 108.800 0.058 0.000 2.179 453 G HA2 -0.071 3.889 3.960 0.000 0.000 0.220 453 G HA3 -0.071 3.889 3.960 0.000 0.000 0.220 453 G C -0.279 174.613 174.900 -0.014 0.000 0.990 453 G CA -0.275 44.837 45.100 0.019 0.000 0.646 453 G HN 0.723 nan 8.290 nan 0.000 0.517 454 V N 0.929 120.829 119.914 -0.023 0.000 2.841 454 V HA 0.656 4.776 4.120 0.000 0.000 0.310 454 V C 0.084 176.159 176.094 -0.032 0.000 1.090 454 V CA -1.006 61.278 62.300 -0.028 0.000 0.930 454 V CB 1.944 33.747 31.823 -0.033 0.000 1.014 454 V HN 0.411 nan 8.190 nan 0.000 0.425 455 L N 5.239 126.444 121.223 -0.031 0.000 2.597 455 L HA 0.493 4.833 4.340 0.000 0.000 0.271 455 L C 0.472 177.355 176.870 0.023 0.000 1.157 455 L CA 1.246 56.069 54.840 -0.028 0.000 0.928 455 L CB 0.004 42.053 42.059 -0.017 0.000 1.216 455 L HN 1.061 nan 8.230 nan 0.000 0.481 456 T N 1.445 116.047 114.554 0.080 0.000 2.812 456 T HA 0.617 4.967 4.350 0.000 0.000 0.294 456 T C 0.131 174.953 174.700 0.205 0.000 1.159 456 T CA -0.469 61.717 62.100 0.144 0.000 1.008 456 T CB 0.775 69.756 68.868 0.188 0.000 1.289 456 T HN 0.781 nan 8.240 nan 0.000 0.514 457 C N -0.004 119.383 119.300 0.146 0.000 2.345 457 C HA 0.899 5.359 4.460 0.000 0.000 0.369 457 C C 2.390 177.430 174.990 0.083 0.000 1.273 457 C CA 0.135 59.224 59.018 0.119 0.000 2.310 457 C CB -0.265 27.518 27.740 0.071 0.000 2.219 457 C HN 1.160 nan 8.230 nan 0.000 0.587 458 G N 0.780 109.605 108.800 0.043 0.000 2.421 458 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 458 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 458 G C 1.695 176.599 174.900 0.006 0.000 1.171 458 G CA 1.604 46.688 45.100 -0.026 0.000 0.775 458 G HN 1.173 nan 8.290 nan 0.000 0.543 459 S N -0.238 115.486 115.700 0.041 0.000 2.368 459 S HA -0.164 4.306 4.470 0.000 0.000 0.225 459 S C 2.319 176.998 174.600 0.131 0.000 1.030 459 S CA 1.522 59.763 58.200 0.069 0.000 0.999 459 S CB -0.924 62.300 63.200 0.040 0.000 0.844 459 S HN 0.328 nan 8.310 nan 0.000 0.459 460 C N 2.084 121.458 119.300 0.123 0.000 2.450 460 C HA 0.143 4.604 4.460 0.000 0.000 0.279 460 C C 2.805 177.983 174.990 0.313 0.000 1.335 460 C CA 0.801 59.943 59.018 0.206 0.000 1.749 460 C CB -1.074 26.748 27.740 0.137 0.000 1.963 460 C HN 0.818 nan 8.230 nan 0.000 0.501 461 K N 1.661 122.179 120.400 0.197 0.000 2.009 461 K HA -0.183 4.137 4.320 0.000 0.000 0.210 461 K C 1.918 178.725 176.600 0.345 0.000 1.049 461 K CA 2.586 59.007 56.287 0.223 0.000 0.929 461 K CB -0.307 32.037 32.500 -0.260 0.000 0.714 461 K HN 0.427 nan 8.250 nan 0.000 0.440 462 V N -1.036 119.001 119.914 0.205 0.000 2.548 462 V HA -0.100 4.020 4.120 0.000 0.000 0.249 462 V C 2.179 178.374 176.094 0.168 0.000 1.055 462 V CA 1.376 63.776 62.300 0.168 0.000 1.065 462 V CB -1.073 30.810 31.823 0.100 0.000 0.681 462 V HN 0.383 nan 8.190 nan 0.000 0.462 463 F N 1.277 121.292 119.950 0.108 0.000 2.134 463 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 463 F C 2.024 177.880 175.800 0.094 0.000 1.097 463 F CA 2.121 60.177 58.000 0.093 0.000 1.264 463 F CB -0.510 38.547 39.000 0.097 0.000 1.001 463 F HN 0.211 nan 8.300 nan 0.000 0.479 464 F N 1.505 121.506 119.950 0.086 0.000 2.075 464 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 464 F C 2.475 178.140 175.800 -0.226 0.000 1.113 464 F CA 2.210 60.194 58.000 -0.026 0.000 1.218 464 F CB -0.808 38.302 39.000 0.184 0.000 0.984 464 F HN -0.029 nan 8.300 nan 0.000 0.472 465 K N 0.585 120.849 120.400 -0.226 0.000 2.044 465 K HA -0.211 4.110 4.320 0.000 0.000 0.210 465 K C 2.214 178.559 176.600 -0.425 0.000 1.049 465 K CA 1.900 57.952 56.287 -0.392 0.000 0.927 465 K CB -0.345 32.081 32.500 -0.123 0.000 0.713 465 K HN 0.235 nan 8.250 nan 0.000 0.443 466 R N -0.428 119.868 120.500 -0.340 0.000 2.096 466 R HA -0.039 4.301 4.340 0.000 0.000 0.235 466 R C 2.356 178.278 176.300 -0.629 0.000 1.127 466 R CA 1.236 57.123 56.100 -0.354 0.000 0.968 466 R CB -0.420 29.776 30.300 -0.173 0.000 0.861 466 R HN 0.328 nan 8.270 nan 0.000 0.440 467 A N 0.444 122.790 122.820 -0.790 0.000 1.898 467 A HA -0.094 4.226 4.320 0.000 0.000 0.216 467 A C 2.299 179.317 177.584 -0.944 0.000 1.181 467 A CA 1.290 52.717 52.037 -1.017 0.000 0.620 467 A CB -0.413 17.676 19.000 -1.519 0.000 0.819 467 A HN 0.114 nan 8.150 nan 0.000 0.442 468 V N 0.491 119.927 119.914 -0.797 0.000 2.358 468 V HA -0.191 3.929 4.120 0.000 0.000 0.246 468 V C 2.463 178.295 176.094 -0.436 0.000 1.047 468 V CA 1.979 63.963 62.300 -0.527 0.000 1.035 468 V CB -0.754 30.723 31.823 -0.578 0.000 0.658 468 V HN 0.563 nan 8.190 nan 0.000 0.452 469 E N 0.868 120.792 120.200 -0.460 0.000 2.072 469 E HA -0.125 4.225 4.350 0.000 0.000 0.191 469 E C 2.278 178.660 176.600 -0.362 0.000 0.985 469 E CA 1.469 57.666 56.400 -0.340 0.000 0.801 469 E CB -0.469 29.061 29.700 -0.284 0.000 0.750 469 E HN 0.615 nan 8.360 nan 0.000 0.452 470 G N 0.841 109.296 108.800 -0.575 0.000 2.744 470 G HA2 -0.186 3.774 3.960 0.000 0.000 0.211 470 G HA3 -0.186 3.774 3.960 0.000 0.000 0.211 470 G C 0.276 174.903 174.900 -0.454 0.000 1.143 470 G CA -0.047 44.707 45.100 -0.577 0.000 0.788 470 G HN 0.248 nan 8.290 nan 0.000 0.534 471 Q N 0.284 119.817 119.800 -0.445 0.000 2.431 471 Q HA -0.221 4.119 4.340 0.000 0.000 0.344 471 Q C -0.429 175.418 176.000 -0.254 0.000 1.384 471 Q CA 0.207 55.841 55.803 -0.281 0.000 0.984 471 Q CB -1.997 26.644 28.738 -0.161 0.000 1.204 471 Q HN 0.786 nan 8.270 nan 0.000 0.392 472 H N 0.212 119.036 119.070 -0.409 0.000 2.757 472 H HA 0.178 4.734 4.556 0.000 0.000 0.370 472 H C 0.503 175.525 175.328 -0.510 0.000 1.172 472 H CA -0.446 55.246 56.048 -0.593 0.000 1.426 472 H CB 0.580 29.669 29.762 -1.122 0.000 1.438 472 H HN 0.191 nan 8.280 nan 0.000 0.612 473 N N 2.013 120.532 118.700 -0.302 0.000 2.851 473 N HA 0.109 4.849 4.740 0.000 0.000 0.248 473 N C -1.712 173.766 175.510 -0.053 0.000 1.221 473 N CA -0.324 52.647 53.050 -0.131 0.000 0.847 473 N CB -0.020 38.435 38.487 -0.053 0.000 1.150 473 N HN 0.332 nan 8.380 nan 0.000 0.507 474 Y N 0.931 121.309 120.300 0.130 0.000 2.301 474 Y HA 0.472 5.022 4.550 0.000 0.000 0.325 474 Y C 0.068 176.026 175.900 0.096 0.000 1.203 474 Y CA -0.955 57.212 58.100 0.111 0.000 1.255 474 Y CB 0.959 39.526 38.460 0.179 0.000 1.232 474 Y HN 0.254 nan 8.280 nan 0.000 0.501 475 L N 3.082 124.448 121.223 0.238 0.000 2.362 475 L HA 0.535 4.875 4.340 0.000 0.000 0.275 475 L C -0.786 176.148 176.870 0.108 0.000 0.998 475 L CA -0.953 53.972 54.840 0.142 0.000 0.820 475 L CB 1.259 43.374 42.059 0.093 0.000 1.270 475 L HN 0.837 nan 8.230 nan 0.000 0.415 476 C N 4.025 123.377 119.300 0.088 0.000 2.593 476 C HA 0.612 5.072 4.460 0.000 0.000 0.409 476 C C 1.587 176.602 174.990 0.041 0.000 1.304 476 C CA 0.099 59.151 59.018 0.057 0.000 2.007 476 C CB 0.092 27.863 27.740 0.051 0.000 2.614 476 C HN 0.978 nan 8.230 nan 0.000 0.585 477 A N 4.158 126.995 122.820 0.027 0.000 2.345 477 A HA 0.441 4.761 4.320 0.000 0.000 0.225 477 A C 1.189 178.781 177.584 0.015 0.000 1.243 477 A CA 0.732 52.781 52.037 0.020 0.000 0.875 477 A CB -0.294 18.715 19.000 0.014 0.000 0.929 477 A HN 1.121 nan 8.150 nan 0.000 0.502 478 G N -0.385 108.424 108.800 0.015 0.000 2.754 478 G HA2 0.381 4.341 3.960 0.000 0.000 0.210 478 G HA3 0.381 4.341 3.960 0.000 0.000 0.210 478 G C 0.679 175.588 174.900 0.014 0.000 2.092 478 G CA -0.211 44.896 45.100 0.011 0.000 0.766 478 G HN 0.253 nan 8.290 nan 0.000 0.745 479 R N -0.541 119.968 120.500 0.014 0.000 2.518 479 R HA 0.263 4.603 4.340 0.000 0.000 0.419 479 R C 0.011 176.321 176.300 0.017 0.000 0.902 479 R CA -0.066 56.042 56.100 0.014 0.000 1.146 479 R CB 0.020 30.326 30.300 0.010 0.000 1.652 479 R HN 0.566 nan 8.270 nan 0.000 0.555 480 N N 1.827 120.540 118.700 0.022 0.000 2.747 480 N HA -0.173 4.567 4.740 0.000 0.000 0.249 480 N C -1.073 174.449 175.510 0.021 0.000 1.107 480 N CA 1.141 54.207 53.050 0.027 0.000 0.707 480 N CB -0.404 38.099 38.487 0.027 0.000 1.054 480 N HN 0.419 nan 8.380 nan 0.000 0.555 481 D N -1.416 118.994 120.400 0.015 0.000 3.118 481 D HA 0.166 4.806 4.640 0.000 0.000 0.352 481 D C -0.149 176.154 176.300 0.005 0.000 1.498 481 D CA -0.361 53.645 54.000 0.010 0.000 0.759 481 D CB -0.819 39.985 40.800 0.007 0.000 1.251 481 D HN 0.090 nan 8.370 nan 0.000 0.504 482 C N 0.699 120.001 119.300 0.004 0.000 2.676 482 C HA 0.355 4.815 4.460 0.000 0.000 0.416 482 C C 1.166 176.151 174.990 -0.010 0.000 1.299 482 C CA -0.665 58.350 59.018 -0.005 0.000 2.048 482 C CB -0.260 27.474 27.740 -0.010 0.000 2.713 482 C HN 0.396 nan 8.230 nan 0.000 0.624 483 I N 3.978 124.539 120.570 -0.015 0.000 2.517 483 I HA 0.122 4.292 4.170 0.000 0.000 0.285 483 I C 0.044 176.144 176.117 -0.029 0.000 1.106 483 I CA 0.674 61.963 61.300 -0.019 0.000 1.402 483 I CB 0.161 38.150 38.000 -0.018 0.000 1.399 483 I HN 0.374 nan 8.210 nan 0.000 0.535 484 I N 6.715 127.266 120.570 -0.032 0.000 2.371 484 I HA 0.284 4.454 4.170 0.000 0.000 0.282 484 I C -0.365 175.725 176.117 -0.044 0.000 1.031 484 I CA -0.413 60.858 61.300 -0.048 0.000 1.180 484 I CB 0.288 38.257 38.000 -0.052 0.000 1.336 484 I HN 0.559 nan 8.210 nan 0.000 0.467 485 D N 4.696 125.069 120.400 -0.046 0.000 2.714 485 D HA 0.261 4.901 4.640 0.000 0.000 0.278 485 D C 0.811 177.085 176.300 -0.043 0.000 1.102 485 D CA -0.796 53.181 54.000 -0.038 0.000 1.108 485 D CB 1.191 41.973 40.800 -0.030 0.000 1.444 485 D HN 0.180 nan 8.370 nan 0.000 0.568 486 K N -0.528 119.852 120.400 -0.033 0.000 2.113 486 K HA -0.116 4.204 4.320 0.000 0.000 0.208 486 K C 1.587 178.165 176.600 -0.036 0.000 1.047 486 K CA 1.213 57.482 56.287 -0.031 0.000 0.928 486 K CB -0.161 32.328 32.500 -0.019 0.000 0.716 486 K HN 0.537 nan 8.250 nan 0.000 0.446 487 I N -0.093 120.457 120.570 -0.033 0.000 2.494 487 I HA -0.111 4.059 4.170 0.000 0.000 0.250 487 I C 2.199 178.290 176.117 -0.043 0.000 1.112 487 I CA 0.549 61.830 61.300 -0.033 0.000 1.438 487 I CB 0.136 38.122 38.000 -0.024 0.000 1.111 487 I HN 0.056 nan 8.210 nan 0.000 0.431 488 R N 0.612 121.084 120.500 -0.047 0.000 2.299 488 R HA 0.000 4.341 4.340 0.000 0.000 0.197 488 R C 2.142 178.394 176.300 -0.079 0.000 0.971 488 R CA 0.151 56.220 56.100 -0.053 0.000 1.030 488 R CB -0.025 30.249 30.300 -0.043 0.000 0.932 488 R HN 0.404 nan 8.270 nan 0.000 0.477 489 R N 0.919 121.360 120.500 -0.098 0.000 2.152 489 R HA -0.107 4.233 4.340 0.000 0.000 0.232 489 R C 1.220 177.401 176.300 -0.199 0.000 1.117 489 R CA 1.220 57.224 56.100 -0.159 0.000 0.981 489 R CB -0.233 29.963 30.300 -0.173 0.000 0.870 489 R HN 0.064 nan 8.270 nan 0.000 0.451 490 K N 0.793 121.110 120.400 -0.138 0.000 2.283 490 K HA -0.041 4.279 4.320 0.000 0.000 0.202 490 K C 1.329 177.866 176.600 -0.106 0.000 1.048 490 K CA 1.529 57.744 56.287 -0.120 0.000 0.948 490 K CB -0.138 32.321 32.500 -0.068 0.000 0.742 490 K HN 0.484 nan 8.250 nan 0.000 0.458 491 N N -0.469 118.175 118.700 -0.093 0.000 2.376 491 N HA -0.053 4.687 4.740 0.000 0.000 0.177 491 N C 0.118 175.584 175.510 -0.073 0.000 1.024 491 N CA 0.196 53.206 53.050 -0.068 0.000 0.893 491 N CB 0.337 38.794 38.487 -0.049 0.000 0.980 491 N HN 0.002 nan 8.380 nan 0.000 0.439 492 C N 1.225 120.466 119.300 -0.100 0.000 2.949 492 C HA 0.355 4.815 4.460 0.000 0.000 0.306 492 C C -1.863 173.045 174.990 -0.136 0.000 1.045 492 C CA -1.735 57.233 59.018 -0.084 0.000 1.414 492 C CB 0.527 28.243 27.740 -0.040 0.000 1.854 492 C HN 0.173 nan 8.230 nan 0.000 0.487 493 P HA -0.075 nan 4.420 nan 0.000 0.218 493 P C 1.511 178.740 177.300 -0.119 0.000 1.148 493 P CA 1.826 64.719 63.100 -0.345 0.000 0.822 493 P CB 0.208 31.313 31.700 -0.991 0.000 0.784 494 A N -0.841 121.977 122.820 -0.003 0.000 1.858 494 A HA -0.228 4.093 4.320 0.000 0.000 0.216 494 A C 2.407 180.114 177.584 0.206 0.000 1.190 494 A CA 1.904 54.085 52.037 0.239 0.000 0.617 494 A CB -1.659 17.456 19.000 0.192 0.000 0.827 494 A HN 0.216 nan 8.150 nan 0.000 0.443 495 C N -1.357 118.003 119.300 0.099 0.000 2.435 495 C HA 0.020 4.480 4.460 0.000 0.000 0.279 495 C C 2.788 177.830 174.990 0.088 0.000 1.321 495 C CA 0.973 60.037 59.018 0.077 0.000 1.752 495 C CB -1.335 26.422 27.740 0.029 0.000 1.959 495 C HN 0.697 nan 8.230 nan 0.000 0.500 496 R N -0.431 120.101 120.500 0.053 0.000 2.073 496 R HA -0.170 4.171 4.340 0.000 0.000 0.234 496 R C 2.333 178.821 176.300 0.315 0.000 1.134 496 R CA 1.733 57.842 56.100 0.015 0.000 0.952 496 R CB -0.545 29.531 30.300 -0.372 0.000 0.850 496 R HN 0.570 nan 8.270 nan 0.000 0.433 497 Y N 1.472 121.995 120.300 0.371 0.000 2.163 497 Y HA -0.140 4.410 4.550 0.000 0.000 0.288 497 Y C 2.370 178.466 175.900 0.328 0.000 1.136 497 Y CA 1.695 60.117 58.100 0.537 0.000 1.147 497 Y CB -0.636 38.165 38.460 0.568 0.000 0.987 497 Y HN 0.014 nan 8.280 nan 0.000 0.509 498 R N 0.678 121.308 120.500 0.217 0.000 2.112 498 R HA -0.225 4.115 4.340 0.000 0.000 0.242 498 R C 2.269 178.613 176.300 0.072 0.000 1.137 498 R CA 2.409 58.541 56.100 0.053 0.000 0.944 498 R CB -0.195 30.142 30.300 0.061 0.000 0.857 498 R HN 0.307 nan 8.270 nan 0.000 0.435 499 K N -0.276 120.186 120.400 0.104 0.000 2.097 499 K HA -0.150 4.170 4.320 0.000 0.000 0.206 499 K C 2.298 178.948 176.600 0.082 0.000 1.049 499 K CA 1.541 57.871 56.287 0.072 0.000 0.933 499 K CB -0.203 32.330 32.500 0.056 0.000 0.717 499 K HN 0.315 nan 8.250 nan 0.000 0.442 500 C N 0.887 120.287 119.300 0.166 0.000 2.388 500 C HA -0.147 4.313 4.460 0.000 0.000 0.277 500 C C 2.519 177.529 174.990 0.033 0.000 1.210 500 C CA 0.479 59.575 59.018 0.129 0.000 1.743 500 C CB -0.786 27.198 27.740 0.406 0.000 2.047 500 C HN 0.382 nan 8.230 nan 0.000 0.458 501 L N 0.616 121.901 121.223 0.103 0.000 2.012 501 L HA -0.175 4.165 4.340 0.000 0.000 0.210 501 L C 2.607 179.481 176.870 0.008 0.000 1.073 501 L CA 1.725 56.595 54.840 0.050 0.000 0.748 501 L CB -1.415 40.627 42.059 -0.029 0.000 0.891 501 L HN 0.477 nan 8.230 nan 0.000 0.431 502 Q N -1.264 118.540 119.800 0.006 0.000 2.170 502 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 502 Q C 2.118 178.116 176.000 -0.003 0.000 0.976 502 Q CA 1.421 57.225 55.803 0.002 0.000 0.858 502 Q CB -0.269 28.472 28.738 0.005 0.000 0.907 502 Q HN 0.551 nan 8.270 nan 0.000 0.433 503 A N 0.093 122.909 122.820 -0.007 0.000 2.168 503 A HA 0.156 4.476 4.320 0.000 0.000 0.215 503 A C 1.529 179.096 177.584 -0.028 0.000 1.152 503 A CA 1.052 53.079 52.037 -0.017 0.000 0.716 503 A CB -0.316 18.673 19.000 -0.018 0.000 0.794 503 A HN 0.494 nan 8.150 nan 0.000 0.465 504 G N -1.922 106.858 108.800 -0.033 0.000 2.134 504 G HA2 -0.204 3.756 3.960 0.000 0.000 0.209 504 G HA3 -0.204 3.756 3.960 0.000 0.000 0.209 504 G C 0.136 175.003 174.900 -0.055 0.000 0.993 504 G CA 0.064 45.148 45.100 -0.026 0.000 0.669 504 G HN 0.351 nan 8.290 nan 0.000 0.519 505 M N 0.554 120.055 119.600 -0.165 0.000 2.249 505 M HA 0.246 4.726 4.480 0.000 0.000 0.340 505 M C 0.563 176.775 176.300 -0.146 0.000 1.166 505 M CA 0.672 55.753 55.300 -0.365 0.000 1.115 505 M CB 0.600 32.548 32.600 -1.088 0.000 1.606 505 M HN 0.422 nan 8.290 nan 0.000 0.448 506 N N 2.639 121.382 118.700 0.072 0.000 2.554 506 N HA 0.173 4.913 4.740 0.000 0.000 0.271 506 N C -0.278 175.410 175.510 0.297 0.000 1.081 506 N CA -0.518 52.686 53.050 0.258 0.000 0.994 506 N CB 1.288 39.861 38.487 0.143 0.000 1.641 506 N HN 0.713 nan 8.380 nan 0.000 0.511 507 L N 1.346 122.708 121.223 0.232 0.000 2.131 507 L HA -0.030 4.310 4.340 0.000 0.000 0.210 507 L C 0.506 177.485 176.870 0.181 0.000 1.092 507 L CA 1.223 56.123 54.840 0.099 0.000 0.759 507 L CB -0.118 41.896 42.059 -0.074 0.000 0.903 507 L HN 0.572 nan 8.230 nan 0.000 0.435 508 E N -0.061 120.220 120.200 0.136 0.000 2.325 508 E HA 0.158 4.508 4.350 0.000 0.000 0.295 508 E C 0.912 177.581 176.600 0.116 0.000 1.461 508 E CA 0.046 56.514 56.400 0.112 0.000 1.698 508 E CB 0.519 30.261 29.700 0.070 0.000 1.496 508 E HN 0.199 nan 8.360 nan 0.000 0.474 509 A N 0.681 123.595 122.820 0.157 0.000 1.898 509 A HA -0.071 4.249 4.320 0.000 0.000 0.214 509 A C 2.054 179.685 177.584 0.079 0.000 1.183 509 A CA 0.846 52.953 52.037 0.117 0.000 0.622 509 A CB 0.078 19.161 19.000 0.139 0.000 0.824 509 A HN 0.249 nan 8.150 nan 0.000 0.444 510 R N -0.413 120.138 120.500 0.085 0.000 2.061 510 R HA -0.077 4.263 4.340 0.000 0.000 0.230 510 R C 2.695 179.023 176.300 0.047 0.000 1.140 510 R CA 1.873 58.006 56.100 0.056 0.000 0.940 510 R CB -0.435 29.899 30.300 0.057 0.000 0.839 510 R HN 0.466 nan 8.270 nan 0.000 0.429 511 K N 0.386 120.818 120.400 0.054 0.000 2.144 511 K HA -0.184 4.136 4.320 0.000 0.000 0.209 511 K C 1.373 177.994 176.600 0.036 0.000 1.047 511 K CA 2.187 58.498 56.287 0.042 0.000 0.927 511 K CB -1.956 30.570 32.500 0.043 0.000 0.716 511 K HN 0.643 nan 8.250 nan 0.000 0.454 512 T N 0.000 114.579 114.554 0.041 0.000 3.816 512 T HA 0.000 4.350 4.350 0.000 0.000 0.228 512 T CA 0.000 62.120 62.100 0.034 0.000 1.349 512 T CB 0.000 68.892 68.868 0.040 0.000 0.612 512 T HN 0.000 nan 8.240 nan 0.000 0.658