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_A 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 0.000 174.598 174.600 -0.003 0.000 0.000 437 S CA 0.000 58.195 58.200 -0.009 0.000 0.000 437 S CB 0.000 63.214 63.200 0.023 0.000 0.000 438 H N -0.855 118.203 119.070 -0.019 0.000 2.824 438 H HA 0.524 5.086 4.556 0.010 0.000 0.238 438 H C -0.223 175.099 175.328 -0.010 0.000 0.931 438 H CA 0.027 56.067 56.048 -0.014 0.000 1.090 438 H CB 0.517 30.273 29.762 -0.011 0.000 1.433 438 H HN 0.191 nan 8.280 nan 0.000 0.437 439 M N 0.945 120.627 119.600 0.138 0.000 2.436 439 M HA 0.184 4.671 4.480 0.010 0.000 0.331 439 M C -0.719 175.606 176.300 0.042 0.000 1.135 439 M CA -0.788 54.552 55.300 0.067 0.000 0.987 439 M CB 2.565 35.177 32.600 0.020 0.000 1.687 439 M HN 0.264 nan 8.290 nan 0.000 0.445 440 C N 3.796 123.119 119.300 0.039 0.000 2.590 440 C HA 0.028 4.494 4.460 0.010 0.000 0.411 440 C C 1.684 176.683 174.990 0.014 0.000 1.420 440 C CA -0.358 58.680 59.018 0.033 0.000 1.643 440 C CB -0.514 27.250 27.740 0.040 0.000 2.528 440 C HN 0.859 nan 8.230 nan 0.000 0.606 441 L N 6.074 127.302 121.223 0.007 0.000 2.362 441 L HA -0.033 4.313 4.340 0.010 0.000 0.219 441 L C 2.035 178.898 176.870 -0.010 0.000 1.134 441 L CA 1.430 56.267 54.840 -0.006 0.000 0.807 441 L CB -0.367 41.683 42.059 -0.015 0.000 0.927 441 L HN 0.786 nan 8.230 nan 0.000 0.447 442 V N -1.747 118.165 119.914 -0.003 0.000 2.436 442 V HA -0.150 3.976 4.120 0.010 0.000 0.240 442 V C 1.999 178.079 176.094 -0.024 0.000 1.040 442 V CA 1.384 63.678 62.300 -0.010 0.000 1.052 442 V CB 0.098 31.926 31.823 0.010 0.000 0.707 442 V HN 0.674 nan 8.190 nan 0.000 0.469 443 C N -2.397 116.891 119.300 -0.020 0.000 3.559 443 C HA 0.495 4.961 4.460 0.010 0.000 0.314 443 C C 1.625 176.600 174.990 -0.024 0.000 1.419 443 C CA 0.097 59.095 59.018 -0.034 0.000 1.775 443 C CB 0.382 28.095 27.740 -0.046 0.000 2.430 443 C HN 0.507 nan 8.230 nan 0.000 0.686 444 S N 0.805 116.497 115.700 -0.013 0.000 2.929 444 S HA -0.177 4.299 4.470 0.010 0.000 0.271 444 S C 0.024 174.617 174.600 -0.011 0.000 1.295 444 S CA 1.428 59.620 58.200 -0.013 0.000 1.277 444 S CB -1.680 61.507 63.200 -0.022 0.000 1.557 444 S HN 0.903 nan 8.310 nan 0.000 0.666 445 D N 1.602 122.000 120.400 -0.003 0.000 2.352 445 D HA 0.231 4.878 4.640 0.010 0.000 0.238 445 D C 0.493 176.808 176.300 0.026 0.000 1.286 445 D CA 0.136 54.139 54.000 0.006 0.000 0.923 445 D CB 0.350 41.157 40.800 0.012 0.000 1.146 445 D HN 0.404 nan 8.370 nan 0.000 0.471 446 E N -0.208 120.016 120.200 0.040 0.000 2.498 446 E HA 0.274 4.630 4.350 0.010 0.000 0.252 446 E C -0.916 175.742 176.600 0.097 0.000 1.025 446 E CA -0.349 56.107 56.400 0.093 0.000 0.938 446 E CB 0.199 29.959 29.700 0.100 0.000 0.947 446 E HN 0.361 nan 8.360 nan 0.000 0.478 447 A N 3.853 126.737 122.820 0.108 0.000 2.445 447 A HA 0.224 4.551 4.320 0.010 0.000 0.242 447 A C 0.935 178.563 177.584 0.072 0.000 1.075 447 A CA 0.353 52.438 52.037 0.080 0.000 0.777 447 A CB 0.385 19.413 19.000 0.046 0.000 1.013 447 A HN 0.862 nan 8.150 nan 0.000 0.493 448 S N 0.735 116.497 115.700 0.105 0.000 2.540 448 S HA 0.539 5.015 4.470 0.010 0.000 0.222 448 S C 0.722 175.354 174.600 0.053 0.000 1.008 448 S CA 0.590 58.856 58.200 0.111 0.000 0.939 448 S CB -0.200 63.106 63.200 0.177 0.000 0.865 448 S HN 2.334 nan 8.310 nan 0.000 0.499 449 G N -0.154 108.582 108.800 -0.107 0.000 2.327 449 G HA2 0.291 4.257 3.960 0.010 0.000 0.291 449 G HA3 0.291 4.257 3.960 0.010 0.000 0.291 449 G C -1.558 172.955 174.900 -0.646 0.000 1.290 449 G CA -0.244 44.630 45.100 -0.376 0.000 0.857 449 G HN 0.554 nan 8.290 nan 0.000 0.520 450 C N 1.913 120.859 119.300 -0.590 0.000 2.203 450 C HA 0.767 5.233 4.460 0.010 0.000 0.325 450 C C -0.461 174.238 174.990 -0.484 0.000 1.156 450 C CA -0.749 58.012 59.018 -0.428 0.000 1.597 450 C CB -1.914 25.697 27.740 -0.215 0.000 2.148 450 C HN 0.625 nan 8.230 nan 0.000 0.472 451 H N 4.728 123.715 119.070 -0.137 0.000 2.495 451 H HA 0.290 4.851 4.556 0.009 0.000 0.348 451 H C -0.031 175.153 175.328 -0.241 0.000 1.113 451 H CA -0.250 55.614 56.048 -0.307 0.000 1.195 451 H CB 0.746 30.339 29.762 -0.281 0.000 1.521 451 H HN 0.753 nan 8.280 nan 0.000 0.509 452 Y N 1.014 121.389 120.300 0.125 0.000 3.721 452 Y HA -0.256 4.296 4.550 0.003 0.000 0.218 452 Y C 1.625 177.507 175.900 -0.030 0.000 1.188 452 Y CA 1.436 59.569 58.100 0.055 0.000 1.607 452 Y CB -1.966 36.508 38.460 0.023 0.000 1.496 452 Y HN 1.135 nan 8.280 nan 0.000 0.626 453 G N -2.745 106.081 108.800 0.043 0.000 2.194 453 G HA2 -0.112 3.854 3.960 0.010 0.000 0.236 453 G HA3 -0.112 3.854 3.960 0.010 0.000 0.236 453 G C -0.162 174.720 174.900 -0.030 0.000 0.987 453 G CA -0.164 44.940 45.100 0.007 0.000 0.635 453 G HN 0.742 nan 8.290 nan 0.000 0.520 454 V N 0.678 120.567 119.914 -0.042 0.000 3.007 454 V HA 0.678 4.804 4.120 0.010 0.000 0.311 454 V C -0.048 176.007 176.094 -0.065 0.000 1.120 454 V CA -1.020 61.249 62.300 -0.052 0.000 0.980 454 V CB 1.985 33.774 31.823 -0.057 0.000 1.033 454 V HN 0.355 nan 8.190 nan 0.000 0.429 455 L N 4.331 125.517 121.223 -0.062 0.000 2.500 455 L HA 0.542 4.888 4.340 0.010 0.000 0.272 455 L C 0.420 177.284 176.870 -0.010 0.000 1.149 455 L CA 1.205 56.003 54.840 -0.069 0.000 0.897 455 L CB 0.371 42.402 42.059 -0.046 0.000 1.178 455 L HN 1.052 nan 8.230 nan 0.000 0.473 456 T N 1.472 116.048 114.554 0.037 0.000 2.843 456 T HA 0.532 4.889 4.350 0.010 0.000 0.302 456 T C 0.171 174.992 174.700 0.201 0.000 1.232 456 T CA -0.566 61.616 62.100 0.137 0.000 1.009 456 T CB 0.673 69.659 68.868 0.198 0.000 1.254 456 T HN 0.802 nan 8.240 nan 0.000 0.504 457 C N 0.554 119.942 119.300 0.146 0.000 2.553 457 C HA 0.816 5.282 4.460 0.010 0.000 0.345 457 C C 2.383 177.448 174.990 0.126 0.000 1.369 457 C CA 0.215 59.311 59.018 0.130 0.000 2.447 457 C CB -0.724 27.062 27.740 0.078 0.000 2.358 457 C HN 1.178 nan 8.230 nan 0.000 0.676 458 G N 0.440 109.284 108.800 0.074 0.000 2.448 458 G HA2 -0.093 3.874 3.960 0.010 0.000 0.218 458 G HA3 -0.093 3.874 3.960 0.010 0.000 0.218 458 G C 1.646 176.562 174.900 0.027 0.000 1.135 458 G CA 1.170 46.264 45.100 -0.010 0.000 0.784 458 G HN 1.116 nan 8.290 nan 0.000 0.543 459 S N -0.142 115.594 115.700 0.060 0.000 2.368 459 S HA -0.142 4.334 4.470 0.010 0.000 0.224 459 S C 2.300 176.989 174.600 0.149 0.000 1.029 459 S CA 1.365 59.616 58.200 0.085 0.000 0.988 459 S CB -0.858 62.374 63.200 0.053 0.000 0.838 459 S HN 0.295 nan 8.310 nan 0.000 0.462 460 C N 2.004 121.387 119.300 0.139 0.000 2.435 460 C HA 0.124 4.590 4.460 0.010 0.000 0.279 460 C C 2.770 177.960 174.990 0.332 0.000 1.321 460 C CA 0.855 60.007 59.018 0.222 0.000 1.752 460 C CB -1.149 26.679 27.740 0.148 0.000 1.959 460 C HN 0.788 nan 8.230 nan 0.000 0.500 461 K N 1.106 121.641 120.400 0.225 0.000 2.001 461 K HA -0.194 4.132 4.320 0.010 0.000 0.214 461 K C 1.806 178.629 176.600 0.373 0.000 1.050 461 K CA 2.067 58.502 56.287 0.247 0.000 0.934 461 K CB -0.291 32.075 32.500 -0.225 0.000 0.718 461 K HN 0.303 nan 8.250 nan 0.000 0.443 462 V N 0.982 121.034 119.914 0.230 0.000 2.453 462 V HA -0.181 3.945 4.120 0.010 0.000 0.247 462 V C 2.068 178.291 176.094 0.215 0.000 1.048 462 V CA 1.754 64.175 62.300 0.202 0.000 1.049 462 V CB -0.633 31.266 31.823 0.127 0.000 0.672 462 V HN 0.385 nan 8.190 nan 0.000 0.457 463 F N 0.472 120.511 119.950 0.149 0.000 2.126 463 F HA -0.281 4.254 4.527 0.013 0.000 0.299 463 F C 2.071 177.988 175.800 0.195 0.000 1.096 463 F CA 2.175 60.261 58.000 0.144 0.000 1.255 463 F CB -0.374 38.707 39.000 0.134 0.000 0.997 463 F HN 0.216 nan 8.300 nan 0.000 0.479 464 F N 1.305 121.352 119.950 0.163 0.000 2.163 464 F HA -0.075 4.457 4.527 0.008 0.000 0.297 464 F C 2.496 178.229 175.800 -0.112 0.000 1.094 464 F CA 1.941 59.987 58.000 0.078 0.000 1.290 464 F CB -0.764 38.344 39.000 0.180 0.000 1.017 464 F HN -0.089 nan 8.300 nan 0.000 0.483 465 K N 0.295 120.627 120.400 -0.113 0.000 2.063 465 K HA -0.228 4.098 4.320 0.010 0.000 0.208 465 K C 2.324 178.752 176.600 -0.286 0.000 1.048 465 K CA 1.751 57.877 56.287 -0.268 0.000 0.928 465 K CB -0.169 32.329 32.500 -0.002 0.000 0.713 465 K HN 0.249 nan 8.250 nan 0.000 0.442 466 R N -0.283 120.079 120.500 -0.229 0.000 2.092 466 R HA -0.049 4.297 4.340 0.010 0.000 0.231 466 R C 2.372 178.467 176.300 -0.341 0.000 1.119 466 R CA 1.099 57.060 56.100 -0.231 0.000 0.970 466 R CB -0.234 29.964 30.300 -0.169 0.000 0.864 466 R HN 0.249 nan 8.270 nan 0.000 0.440 467 A N 0.431 122.945 122.820 -0.510 0.000 1.877 467 A HA -0.112 4.214 4.320 0.010 0.000 0.216 467 A C 2.265 179.539 177.584 -0.516 0.000 1.186 467 A CA 1.347 53.022 52.037 -0.603 0.000 0.620 467 A CB -0.512 18.012 19.000 -0.792 0.000 0.822 467 A HN 0.129 nan 8.150 nan 0.000 0.443 468 V N -0.064 119.524 119.914 -0.543 0.000 2.548 468 V HA -0.185 3.941 4.120 0.010 0.000 0.249 468 V C 2.244 178.164 176.094 -0.290 0.000 1.055 468 V CA 2.132 64.191 62.300 -0.402 0.000 1.065 468 V CB -0.595 30.854 31.823 -0.623 0.000 0.681 468 V HN 0.635 nan 8.190 nan 0.000 0.462 469 E N -0.375 119.655 120.200 -0.284 0.000 2.318 469 E HA 0.129 4.485 4.350 0.010 0.000 0.193 469 E C 1.400 177.885 176.600 -0.192 0.000 0.998 469 E CA 0.455 56.733 56.400 -0.204 0.000 0.859 469 E CB 0.112 29.714 29.700 -0.164 0.000 0.812 469 E HN 0.636 nan 8.360 nan 0.000 0.492 470 G N 0.584 109.251 108.800 -0.221 0.000 2.510 470 G HA2 0.223 4.189 3.960 0.010 0.000 0.280 470 G HA3 0.223 4.189 3.960 0.010 0.000 0.280 470 G C -0.527 174.236 174.900 -0.229 0.000 1.386 470 G CA -0.467 44.508 45.100 -0.209 0.000 1.047 470 G HN -0.049 nan 8.290 nan 0.000 0.527 471 Q N -1.314 118.348 119.800 -0.230 0.000 2.256 471 Q HA 0.340 4.686 4.340 0.010 0.000 0.257 471 Q C 0.650 176.492 176.000 -0.264 0.000 0.936 471 Q CA -0.364 55.304 55.803 -0.225 0.000 0.903 471 Q CB 1.948 30.582 28.738 -0.175 0.000 1.263 471 Q HN 0.714 nan 8.270 nan 0.000 0.440 472 H N 1.230 120.079 119.070 -0.368 0.000 2.545 472 H HA -0.042 4.520 4.556 0.010 0.000 0.282 472 H C 0.165 175.198 175.328 -0.492 0.000 1.020 472 H CA 0.016 55.785 56.048 -0.464 0.000 1.243 472 H CB 0.528 30.136 29.762 -0.258 0.000 1.377 472 H HN 0.654 nan 8.280 nan 0.000 0.581 473 N N 1.301 119.848 118.700 -0.254 0.000 2.921 473 N HA -0.109 4.638 4.740 0.010 0.000 0.325 473 N C -1.130 174.312 175.510 -0.114 0.000 1.194 473 N CA -0.192 52.768 53.050 -0.150 0.000 1.184 473 N CB -0.059 38.368 38.487 -0.101 0.000 1.433 473 N HN 0.197 nan 8.380 nan 0.000 0.539 474 Y N 0.604 120.891 120.300 -0.022 0.000 2.376 474 Y HA 0.466 5.021 4.550 0.010 0.000 0.325 474 Y C 0.075 175.985 175.900 0.017 0.000 1.199 474 Y CA -0.838 57.259 58.100 -0.004 0.000 1.206 474 Y CB 1.257 39.716 38.460 -0.003 0.000 1.229 474 Y HN 0.117 nan 8.280 nan 0.000 0.480 475 L N 2.623 123.962 121.223 0.193 0.000 2.439 475 L HA 0.458 4.805 4.340 0.010 0.000 0.270 475 L C -0.911 176.007 176.870 0.080 0.000 0.972 475 L CA -0.595 54.311 54.840 0.110 0.000 0.836 475 L CB 1.255 43.362 42.059 0.080 0.000 1.255 475 L HN 0.842 nan 8.230 nan 0.000 0.404 476 C N 3.587 122.925 119.300 0.064 0.000 2.644 476 C HA 0.592 5.058 4.460 0.010 0.000 0.417 476 C C 1.659 176.667 174.990 0.030 0.000 1.304 476 C CA 0.135 59.176 59.018 0.039 0.000 2.035 476 C CB 0.337 28.098 27.740 0.036 0.000 2.673 476 C HN 0.967 nan 8.230 nan 0.000 0.602 477 A N 4.167 126.998 122.820 0.019 0.000 2.308 477 A HA 0.446 4.772 4.320 0.010 0.000 0.217 477 A C 1.112 178.703 177.584 0.011 0.000 1.216 477 A CA 0.775 52.821 52.037 0.016 0.000 0.864 477 A CB -0.339 18.668 19.000 0.011 0.000 0.902 477 A HN 1.125 nan 8.150 nan 0.000 0.499 478 G N -0.547 108.259 108.800 0.010 0.000 3.410 478 G HA2 0.422 4.388 3.960 0.010 0.000 0.189 478 G HA3 0.422 4.388 3.960 0.010 0.000 0.189 478 G C 0.340 175.247 174.900 0.011 0.000 1.404 478 G CA -0.530 44.575 45.100 0.007 0.000 0.898 478 G HN 0.203 nan 8.290 nan 0.000 0.650 479 R N 0.376 120.882 120.500 0.009 0.000 2.700 479 R HA 0.251 4.598 4.340 0.010 0.000 0.399 479 R C -0.123 176.186 176.300 0.014 0.000 1.115 479 R CA -0.396 55.711 56.100 0.012 0.000 1.058 479 R CB 0.153 30.458 30.300 0.008 0.000 1.389 479 R HN 0.452 nan 8.270 nan 0.000 0.582 480 N N 2.165 120.875 118.700 0.017 0.000 2.741 480 N HA -0.159 4.587 4.740 0.010 0.000 0.250 480 N C -0.647 174.872 175.510 0.015 0.000 1.115 480 N CA 1.823 54.886 53.050 0.022 0.000 0.724 480 N CB -0.675 37.829 38.487 0.029 0.000 1.090 480 N HN 0.571 nan 8.380 nan 0.000 0.558 481 D N -1.790 118.614 120.400 0.007 0.000 2.865 481 D HA 0.124 4.770 4.640 0.010 0.000 0.347 481 D C 0.047 176.343 176.300 -0.006 0.000 1.498 481 D CA -0.353 53.648 54.000 0.001 0.000 0.787 481 D CB -0.975 39.826 40.800 0.001 0.000 1.190 481 D HN 0.081 nan 8.370 nan 0.000 0.445 482 C N 1.094 120.389 119.300 -0.009 0.000 2.634 482 C HA 0.204 4.671 4.460 0.010 0.000 0.417 482 C C 1.256 176.233 174.990 -0.023 0.000 1.334 482 C CA -0.511 58.496 59.018 -0.017 0.000 1.829 482 C CB -0.511 27.215 27.740 -0.024 0.000 2.665 482 C HN 0.368 nan 8.230 nan 0.000 0.614 483 I N 4.602 125.157 120.570 -0.025 0.000 2.533 483 I HA 0.116 4.293 4.170 0.010 0.000 0.284 483 I C 0.157 176.249 176.117 -0.040 0.000 1.109 483 I CA 0.584 61.867 61.300 -0.028 0.000 1.412 483 I CB 0.238 38.223 38.000 -0.024 0.000 1.396 483 I HN 0.408 nan 8.210 nan 0.000 0.543 484 I N 6.432 126.975 120.570 -0.045 0.000 2.388 484 I HA 0.221 4.397 4.170 0.010 0.000 0.281 484 I C -0.255 175.829 176.117 -0.054 0.000 1.046 484 I CA -0.457 60.806 61.300 -0.062 0.000 1.187 484 I CB 0.144 38.099 38.000 -0.075 0.000 1.351 484 I HN 0.557 nan 8.210 nan 0.000 0.472 485 D N 4.547 124.917 120.400 -0.051 0.000 2.616 485 D HA 0.272 4.918 4.640 0.010 0.000 0.260 485 D C 1.006 177.279 176.300 -0.046 0.000 1.158 485 D CA -0.770 53.205 54.000 -0.043 0.000 1.085 485 D CB 1.239 42.018 40.800 -0.034 0.000 1.222 485 D HN 0.198 nan 8.370 nan 0.000 0.626 486 K N -0.740 119.639 120.400 -0.035 0.000 2.097 486 K HA -0.083 4.243 4.320 0.010 0.000 0.206 486 K C 1.737 178.316 176.600 -0.035 0.000 1.049 486 K CA 1.062 57.331 56.287 -0.031 0.000 0.933 486 K CB -0.184 32.304 32.500 -0.021 0.000 0.717 486 K HN 0.528 nan 8.250 nan 0.000 0.442 487 I N 0.233 120.783 120.570 -0.033 0.000 2.494 487 I HA -0.114 4.063 4.170 0.010 0.000 0.250 487 I C 2.011 178.103 176.117 -0.041 0.000 1.112 487 I CA 0.595 61.877 61.300 -0.031 0.000 1.438 487 I CB 0.177 38.163 38.000 -0.024 0.000 1.111 487 I HN 0.072 nan 8.210 nan 0.000 0.431 488 R N 0.545 121.018 120.500 -0.045 0.000 2.299 488 R HA -0.029 4.317 4.340 0.010 0.000 0.197 488 R C 2.122 178.375 176.300 -0.079 0.000 0.971 488 R CA 0.315 56.384 56.100 -0.053 0.000 1.030 488 R CB -0.154 30.119 30.300 -0.045 0.000 0.932 488 R HN 0.438 nan 8.270 nan 0.000 0.477 489 R N 1.127 121.569 120.500 -0.096 0.000 2.152 489 R HA -0.092 4.255 4.340 0.010 0.000 0.232 489 R C 1.286 177.474 176.300 -0.188 0.000 1.117 489 R CA 1.224 57.231 56.100 -0.155 0.000 0.981 489 R CB -0.215 29.988 30.300 -0.162 0.000 0.870 489 R HN 0.059 nan 8.270 nan 0.000 0.451 490 K N 0.632 120.957 120.400 -0.125 0.000 2.362 490 K HA -0.026 4.300 4.320 0.010 0.000 0.200 490 K C 1.482 178.030 176.600 -0.086 0.000 1.046 490 K CA 1.183 57.409 56.287 -0.101 0.000 0.952 490 K CB -0.128 32.340 32.500 -0.054 0.000 0.753 490 K HN 0.437 nan 8.250 nan 0.000 0.466 491 N N 0.109 118.760 118.700 -0.082 0.000 2.028 491 N HA -0.135 4.611 4.740 0.010 0.000 0.194 491 N C 0.530 175.997 175.510 -0.071 0.000 1.050 491 N CA 0.812 53.825 53.050 -0.061 0.000 0.848 491 N CB 0.023 38.480 38.487 -0.051 0.000 1.038 491 N HN 0.054 nan 8.380 nan 0.000 0.423 492 C N 2.427 121.670 119.300 -0.096 0.000 2.317 492 C HA 0.378 4.844 4.460 0.010 0.000 0.306 492 C C -1.616 173.278 174.990 -0.159 0.000 1.087 492 C CA -1.989 56.972 59.018 -0.096 0.000 1.529 492 C CB 0.215 27.919 27.740 -0.059 0.000 1.880 492 C HN 0.310 nan 8.230 nan 0.000 0.417 493 P HA -0.051 nan 4.420 nan 0.000 0.220 493 P C 1.479 178.598 177.300 -0.302 0.000 1.148 493 P CA 1.570 64.460 63.100 -0.349 0.000 0.803 493 P CB 0.136 31.410 31.700 -0.710 0.000 0.782 494 A N -0.589 122.121 122.820 -0.184 0.000 1.865 494 A HA -0.228 4.098 4.320 0.010 0.000 0.217 494 A C 2.381 180.031 177.584 0.110 0.000 1.191 494 A CA 1.935 54.013 52.037 0.068 0.000 0.623 494 A CB -1.692 17.375 19.000 0.112 0.000 0.826 494 A HN 0.232 nan 8.150 nan 0.000 0.444 495 C N -1.462 117.858 119.300 0.034 0.000 2.446 495 C HA 0.045 4.511 4.460 0.010 0.000 0.279 495 C C 2.762 177.765 174.990 0.023 0.000 1.366 495 C CA 0.956 59.990 59.018 0.028 0.000 1.763 495 C CB -1.326 26.411 27.740 -0.006 0.000 1.929 495 C HN 0.698 nan 8.230 nan 0.000 0.509 496 R N -0.518 119.970 120.500 -0.021 0.000 2.092 496 R HA -0.146 4.200 4.340 0.010 0.000 0.231 496 R C 2.214 178.630 176.300 0.193 0.000 1.119 496 R CA 1.497 57.547 56.100 -0.083 0.000 0.970 496 R CB -0.468 29.539 30.300 -0.488 0.000 0.864 496 R HN 0.610 nan 8.270 nan 0.000 0.440 497 Y N 1.259 121.715 120.300 0.259 0.000 2.263 497 Y HA -0.145 4.410 4.550 0.009 0.000 0.292 497 Y C 2.409 178.436 175.900 0.211 0.000 1.130 497 Y CA 1.818 60.141 58.100 0.372 0.000 1.179 497 Y CB -0.195 38.459 38.460 0.323 0.000 0.998 497 Y HN -0.008 nan 8.280 nan 0.000 0.532 498 R N 0.689 121.238 120.500 0.082 0.000 2.081 498 R HA -0.166 4.181 4.340 0.010 0.000 0.235 498 R C 2.113 178.378 176.300 -0.059 0.000 1.131 498 R CA 1.826 57.903 56.100 -0.039 0.000 0.960 498 R CB -0.221 30.099 30.300 0.033 0.000 0.856 498 R HN 0.253 nan 8.270 nan 0.000 0.436 499 K N -0.093 120.301 120.400 -0.011 0.000 2.147 499 K HA -0.117 4.209 4.320 0.010 0.000 0.205 499 K C 2.158 178.735 176.600 -0.038 0.000 1.049 499 K CA 1.410 57.684 56.287 -0.022 0.000 0.936 499 K CB -0.099 32.392 32.500 -0.015 0.000 0.722 499 K HN 0.310 nan 8.250 nan 0.000 0.446 500 C N 0.865 120.156 119.300 -0.015 0.000 2.453 500 C HA -0.051 4.415 4.460 0.010 0.000 0.277 500 C C 2.582 177.471 174.990 -0.168 0.000 1.262 500 C CA 0.489 59.472 59.018 -0.059 0.000 1.718 500 C CB -0.767 27.061 27.740 0.148 0.000 2.031 500 C HN 0.407 nan 8.230 nan 0.000 0.480 501 L N 0.188 121.296 121.223 -0.192 0.000 2.027 501 L HA -0.215 4.131 4.340 0.010 0.000 0.206 501 L C 2.756 179.567 176.870 -0.099 0.000 1.074 501 L CA 1.565 56.309 54.840 -0.159 0.000 0.745 501 L CB -0.829 41.099 42.059 -0.219 0.000 0.898 501 L HN 0.434 nan 8.230 nan 0.000 0.433 502 Q N -0.146 119.604 119.800 -0.083 0.000 2.124 502 Q HA -0.188 4.158 4.340 0.010 0.000 0.202 502 Q C 2.338 178.307 176.000 -0.051 0.000 0.977 502 Q CA 1.563 57.335 55.803 -0.051 0.000 0.850 502 Q CB -0.299 28.417 28.738 -0.038 0.000 0.901 502 Q HN 0.556 nan 8.270 nan 0.000 0.429 503 A N 0.013 122.794 122.820 -0.065 0.000 2.125 503 A HA 0.080 4.407 4.320 0.010 0.000 0.219 503 A C 1.620 179.162 177.584 -0.069 0.000 1.156 503 A CA 1.206 53.206 52.037 -0.062 0.000 0.671 503 A CB -0.479 18.481 19.000 -0.067 0.000 0.794 503 A HN 0.526 nan 8.150 nan 0.000 0.459 504 G N -2.247 106.503 108.800 -0.083 0.000 2.144 504 G HA2 -0.214 3.753 3.960 0.010 0.000 0.218 504 G HA3 -0.214 3.753 3.960 0.010 0.000 0.218 504 G C 0.168 175.007 174.900 -0.102 0.000 0.988 504 G CA 0.051 45.111 45.100 -0.067 0.000 0.659 504 G HN 0.383 nan 8.290 nan 0.000 0.522 505 M N 0.610 120.073 119.600 -0.228 0.000 2.250 505 M HA 0.321 4.807 4.480 0.010 0.000 0.337 505 M C 0.590 176.760 176.300 -0.216 0.000 1.161 505 M CA 1.067 56.116 55.300 -0.418 0.000 1.088 505 M CB 0.127 32.053 32.600 -1.123 0.000 1.639 505 M HN 0.659 nan 8.290 nan 0.000 0.447 506 N N 1.230 119.935 118.700 0.008 0.000 2.431 506 N HA 0.255 5.001 4.740 0.010 0.000 0.275 506 N C -0.301 175.398 175.510 0.315 0.000 1.091 506 N CA -0.866 52.332 53.050 0.247 0.000 0.922 506 N CB 0.982 39.561 38.487 0.153 0.000 1.666 506 N HN 0.536 nan 8.380 nan 0.000 0.484 507 L N -0.061 121.337 121.223 0.291 0.000 2.083 507 L HA 0.005 4.352 4.340 0.010 0.000 0.209 507 L C 0.670 177.687 176.870 0.246 0.000 1.083 507 L CA 1.678 56.641 54.840 0.205 0.000 0.752 507 L CB -0.336 41.754 42.059 0.051 0.000 0.899 507 L HN 0.776 nan 8.230 nan 0.000 0.433 508 E N -0.357 119.947 120.200 0.173 0.000 2.311 508 E HA 0.139 4.496 4.350 0.010 0.000 0.198 508 E C 1.463 178.141 176.600 0.130 0.000 1.115 508 E CA 0.288 56.770 56.400 0.135 0.000 1.140 508 E CB 0.084 29.838 29.700 0.090 0.000 1.204 508 E HN 0.273 nan 8.360 nan 0.000 0.446 509 A N 0.499 123.423 122.820 0.173 0.000 1.869 509 A HA -0.243 4.084 4.320 0.010 0.000 0.218 509 A C 1.529 179.161 177.584 0.079 0.000 1.203 509 A CA 1.221 53.331 52.037 0.121 0.000 0.638 509 A CB -0.249 18.830 19.000 0.131 0.000 0.831 509 A HN 0.283 nan 8.150 nan 0.000 0.450 510 R N 0.000 120.547 120.500 0.079 0.000 0.000 510 R HA 0.000 4.346 4.340 0.010 0.000 0.000 510 R CA 0.000 56.131 56.100 0.052 0.000 0.000 510 R CB 0.000 30.330 30.300 0.051 0.000 0.000 510 R HN 0.000 nan 8.270 nan 0.000 0.000