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 3hn9_1_B DATA FIRST_RESID 432 DATA SEQUENCE ISHSASATGN VCIEEIDVDG KFIRLKNTSE QDQPMGGWEM IRKIGDTSVS DATA SEQUENCE YKYTSRYVLK AGQTVTIWAA NAGVTASPPT DLIWKNQNSW GTGEDVKVIL DATA SEQUENCE KNSQGEEVAQ RSTVFK 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 432 I HA 0.000 nan 4.170 nan 0.000 0.288 432 I C 0.000 175.891 176.117 -0.377 0.000 1.063 432 I CA 0.000 61.135 61.300 -0.276 0.000 1.566 432 I CB 0.000 37.866 38.000 -0.223 0.000 1.214 433 S N 4.656 120.074 115.700 -0.471 0.000 2.532 433 S HA 0.807 5.277 4.470 -0.000 0.000 0.301 433 S C -0.853 173.414 174.600 -0.555 0.000 1.083 433 S CA -0.675 57.290 58.200 -0.391 0.000 1.025 433 S CB 1.882 64.978 63.200 -0.172 0.000 1.056 433 S HN 0.544 nan 8.310 nan 0.000 0.494 434 H N 0.527 119.535 119.070 -0.103 0.000 2.621 434 H HA 0.774 5.330 4.556 0.000 0.000 0.360 434 H C -0.741 174.556 175.328 -0.052 0.000 1.163 434 H CA -0.789 55.210 56.048 -0.082 0.000 1.194 434 H CB 1.953 31.677 29.762 -0.063 0.000 1.649 434 H HN 0.666 nan 8.280 nan 0.000 0.532 435 S N 0.075 115.825 115.700 0.084 0.000 2.537 435 S HA 0.711 5.181 4.470 -0.000 0.000 0.270 435 S C -1.592 173.032 174.600 0.040 0.000 1.142 435 S CA -0.281 57.943 58.200 0.039 0.000 0.870 435 S CB 1.535 64.740 63.200 0.008 0.000 1.112 435 S HN 0.964 nan 8.310 nan 0.000 0.466 436 A N 1.935 124.772 122.820 0.028 0.000 2.608 436 A HA 0.873 5.193 4.320 -0.000 0.000 0.292 436 A C -0.983 176.612 177.584 0.018 0.000 1.066 436 A CA -0.545 51.507 52.037 0.026 0.000 0.676 436 A CB 1.561 20.577 19.000 0.027 0.000 1.277 436 A HN 0.901 nan 8.150 nan 0.000 0.413 437 S N -0.991 114.720 115.700 0.018 0.000 2.533 437 S HA 0.829 5.299 4.470 -0.000 0.000 0.271 437 S C -1.106 173.504 174.600 0.018 0.000 1.143 437 S CA 0.306 58.514 58.200 0.014 0.000 0.891 437 S CB 1.517 64.722 63.200 0.009 0.000 1.105 437 S HN 2.379 nan 8.310 nan 0.000 0.468 438 A N 2.178 125.008 122.820 0.017 0.000 2.547 438 A HA 0.691 5.010 4.320 -0.000 0.000 0.297 438 A C 0.207 177.801 177.584 0.017 0.000 1.056 438 A CA -0.484 51.567 52.037 0.023 0.000 0.688 438 A CB 1.422 20.442 19.000 0.035 0.000 1.282 438 A HN 0.655 nan 8.150 nan 0.000 0.400 439 T N 0.555 115.118 114.554 0.015 0.000 3.022 439 T HA 0.423 4.773 4.350 -0.000 0.000 0.250 439 T C 0.979 175.691 174.700 0.021 0.000 1.060 439 T CA 0.999 63.103 62.100 0.008 0.000 1.013 439 T CB 0.311 69.173 68.868 -0.011 0.000 0.982 439 T HN 1.209 nan 8.240 nan 0.000 0.508 440 G N 0.833 109.659 108.800 0.042 0.000 3.187 440 G HA2 0.229 4.189 3.960 -0.000 0.000 0.175 440 G HA3 0.229 4.189 3.960 -0.000 0.000 0.175 440 G C 0.030 174.971 174.900 0.068 0.000 1.112 440 G CA -0.364 44.772 45.100 0.061 0.000 0.821 440 G HN -0.005 nan 8.290 nan 0.000 0.636 441 N N -0.634 118.119 118.700 0.088 0.000 2.409 441 N HA 0.036 4.776 4.740 -0.000 0.000 0.179 441 N C 0.380 175.920 175.510 0.050 0.000 1.032 441 N CA 0.567 53.650 53.050 0.055 0.000 0.898 441 N CB 0.515 39.023 38.487 0.035 0.000 0.971 441 N HN 0.121 nan 8.380 nan 0.000 0.441 442 V N 1.812 121.782 119.914 0.094 0.000 2.459 442 V HA 0.350 4.470 4.120 -0.000 0.000 0.295 442 V C 0.366 176.511 176.094 0.084 0.000 1.029 442 V CA -1.113 61.231 62.300 0.072 0.000 0.874 442 V CB 1.619 33.481 31.823 0.065 0.000 0.985 442 V HN 0.304 nan 8.190 nan 0.000 0.438 443 C N 4.359 123.691 119.300 0.054 0.000 2.719 443 C HA 0.795 5.255 4.460 -0.000 0.000 0.327 443 C C -0.269 174.752 174.990 0.052 0.000 1.238 443 C CA -1.066 57.984 59.018 0.053 0.000 1.727 443 C CB 1.009 28.771 27.740 0.037 0.000 2.256 443 C HN 0.752 nan 8.230 nan 0.000 0.489 444 I N 1.968 122.570 120.570 0.053 0.000 2.297 444 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 444 I C 1.215 177.361 176.117 0.048 0.000 1.033 444 I CA 0.329 61.663 61.300 0.056 0.000 1.253 444 I CB 0.928 38.964 38.000 0.059 0.000 1.396 444 I HN 0.898 nan 8.210 nan 0.000 0.476 445 E N 4.671 124.901 120.200 0.049 0.000 2.190 445 E HA 0.039 4.389 4.350 -0.000 0.000 0.191 445 E C 0.273 176.900 176.600 0.045 0.000 0.978 445 E CA 0.568 56.992 56.400 0.040 0.000 0.839 445 E CB 0.634 30.356 29.700 0.038 0.000 0.787 445 E HN 0.642 nan 8.360 nan 0.000 0.473 446 E N 0.078 120.323 120.200 0.075 0.000 2.397 446 E HA 0.225 4.575 4.350 -0.000 0.000 0.293 446 E C -1.568 175.073 176.600 0.067 0.000 0.930 446 E CA -0.336 56.112 56.400 0.080 0.000 0.793 446 E CB 1.177 30.971 29.700 0.158 0.000 1.259 446 E HN 0.014 nan 8.360 nan 0.000 0.406 447 I N 3.391 123.980 120.570 0.031 0.000 2.312 447 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 447 I C -0.107 175.932 176.117 -0.130 0.000 1.008 447 I CA -0.775 60.538 61.300 0.023 0.000 1.226 447 I CB 1.107 39.174 38.000 0.111 0.000 1.371 447 I HN 0.529 nan 8.210 nan 0.000 0.468 448 D N 5.290 125.382 120.400 -0.513 0.000 2.472 448 D HA -0.058 4.582 4.640 -0.000 0.000 0.248 448 D C 0.969 177.105 176.300 -0.274 0.000 1.174 448 D CA 0.398 53.952 54.000 -0.744 0.000 0.883 448 D CB 1.411 41.337 40.800 -1.457 0.000 1.149 448 D HN 0.306 nan 8.370 nan 0.000 0.488 449 V N 3.774 123.621 119.914 -0.112 0.000 2.469 449 V HA -0.204 3.916 4.120 -0.000 0.000 0.251 449 V C 1.017 177.092 176.094 -0.032 0.000 1.064 449 V CA 1.879 64.208 62.300 0.049 0.000 1.066 449 V CB -0.194 31.704 31.823 0.124 0.000 0.667 449 V HN 0.580 nan 8.190 nan 0.000 0.461 450 D N 0.003 120.319 120.400 -0.141 0.000 2.349 450 D HA 0.174 4.814 4.640 -0.000 0.000 0.224 450 D C 1.585 177.669 176.300 -0.359 0.000 1.029 450 D CA 0.946 54.839 54.000 -0.178 0.000 0.879 450 D CB -0.009 40.729 40.800 -0.103 0.000 0.906 450 D HN 0.601 nan 8.370 nan 0.000 0.528 451 G N 1.406 109.861 108.800 -0.575 0.000 2.176 451 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.252 451 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.252 451 G C 1.056 174.936 174.900 -1.700 0.000 1.024 451 G CA 0.523 44.843 45.100 -1.301 0.000 0.755 451 G HN 0.367 nan 8.290 nan 0.000 0.507 452 K N -1.285 118.524 120.400 -0.985 0.000 2.348 452 K HA 0.442 4.762 4.320 -0.000 0.000 0.194 452 K C 0.547 177.004 176.600 -0.238 0.000 1.052 452 K CA 0.879 56.858 56.287 -0.514 0.000 1.004 452 K CB 0.425 32.956 32.500 0.052 0.000 0.873 452 K HN 0.735 nan 8.250 nan 0.000 0.523 453 F N -1.444 118.305 119.950 -0.335 0.000 2.741 453 F HA 0.567 5.094 4.527 0.000 0.000 0.313 453 F C -1.515 174.364 175.800 0.132 0.000 1.153 453 F CA -1.662 56.242 58.000 -0.159 0.000 0.931 453 F CB 0.996 39.438 39.000 -0.930 0.000 1.335 453 F HN -0.356 nan 8.300 nan 0.000 0.460 454 I N 1.971 122.738 120.570 0.328 0.000 2.533 454 I HA 0.511 4.681 4.170 -0.000 0.000 0.290 454 I C -0.822 175.403 176.117 0.179 0.000 1.056 454 I CA -0.763 60.673 61.300 0.227 0.000 1.057 454 I CB 2.298 40.383 38.000 0.142 0.000 1.240 454 I HN 0.734 nan 8.210 nan 0.000 0.423 455 R N 6.633 127.255 120.500 0.203 0.000 2.445 455 R HA 0.767 5.107 4.340 -0.000 0.000 0.308 455 R C -1.575 174.762 176.300 0.062 0.000 0.961 455 R CA -0.496 55.653 56.100 0.082 0.000 0.862 455 R CB 1.246 31.588 30.300 0.070 0.000 1.144 455 R HN 0.613 nan 8.270 nan 0.000 0.447 456 L N 2.604 123.851 121.223 0.041 0.000 2.313 456 L HA 0.641 4.981 4.340 -0.000 0.000 0.268 456 L C -0.441 176.446 176.870 0.029 0.000 1.010 456 L CA -1.085 53.780 54.840 0.043 0.000 0.814 456 L CB 1.874 43.960 42.059 0.046 0.000 1.304 456 L HN 0.555 nan 8.230 nan 0.000 0.441 457 K N 1.110 121.523 120.400 0.022 0.000 2.501 457 K HA 0.270 4.590 4.320 -0.000 0.000 0.252 457 K C -1.320 175.282 176.600 0.003 0.000 0.934 457 K CA -0.726 55.568 56.287 0.012 0.000 0.797 457 K CB 1.937 34.445 32.500 0.012 0.000 1.270 457 K HN 0.506 nan 8.250 nan 0.000 0.431 458 N N 2.317 121.010 118.700 -0.011 0.000 2.415 458 N HA 0.028 4.768 4.740 -0.000 0.000 0.246 458 N C 0.283 175.787 175.510 -0.010 0.000 1.078 458 N CA 0.029 53.066 53.050 -0.021 0.000 0.942 458 N CB 1.224 39.683 38.487 -0.047 0.000 1.140 458 N HN 0.687 nan 8.380 nan 0.000 0.501 459 T N -0.624 113.930 114.554 -0.000 0.000 3.100 459 T HA 0.035 4.385 4.350 -0.000 0.000 0.253 459 T C 1.129 175.829 174.700 -0.001 0.000 1.118 459 T CA 0.032 62.133 62.100 0.002 0.000 1.058 459 T CB -0.180 68.692 68.868 0.008 0.000 0.953 459 T HN 0.405 nan 8.240 nan 0.000 0.515 460 S N 1.046 116.745 115.700 -0.003 0.000 2.671 460 S HA 0.354 4.823 4.470 -0.000 0.000 0.272 460 S C 0.447 175.041 174.600 -0.010 0.000 1.174 460 S CA -0.829 57.369 58.200 -0.004 0.000 1.004 460 S CB 1.061 64.261 63.200 -0.001 0.000 1.077 460 S HN 0.320 nan 8.310 nan 0.000 0.553 461 E N -0.149 120.045 120.200 -0.010 0.000 2.496 461 E HA 0.185 4.535 4.350 -0.000 0.000 0.200 461 E C -0.145 176.444 176.600 -0.018 0.000 1.016 461 E CA -0.111 56.281 56.400 -0.014 0.000 0.962 461 E CB 0.437 30.131 29.700 -0.010 0.000 1.071 461 E HN 0.572 nan 8.360 nan 0.000 0.457 462 Q N 1.387 121.175 119.800 -0.020 0.000 2.353 462 Q HA 0.139 4.479 4.340 -0.000 0.000 0.268 462 Q C -1.095 174.878 176.000 -0.044 0.000 1.045 462 Q CA -0.975 54.812 55.803 -0.027 0.000 0.811 462 Q CB 1.217 29.946 28.738 -0.016 0.000 1.305 462 Q HN -0.078 nan 8.270 nan 0.000 0.447 463 D N 2.834 123.198 120.400 -0.059 0.000 2.449 463 D HA -0.016 4.624 4.640 -0.000 0.000 0.236 463 D C -0.593 175.644 176.300 -0.106 0.000 1.149 463 D CA 0.517 54.462 54.000 -0.092 0.000 0.878 463 D CB 0.755 41.493 40.800 -0.102 0.000 1.198 463 D HN 0.361 nan 8.370 nan 0.000 0.446 464 Q N 1.800 121.501 119.800 -0.165 0.000 2.413 464 Q HA 0.342 4.682 4.340 -0.000 0.000 0.258 464 Q C -2.718 173.082 176.000 -0.334 0.000 1.037 464 Q CA -2.010 53.658 55.803 -0.226 0.000 0.764 464 Q CB 1.636 30.205 28.738 -0.281 0.000 1.217 464 Q HN 0.036 nan 8.270 nan 0.000 0.490 465 P HA 0.104 nan 4.420 nan 0.000 0.271 465 P C -0.344 176.637 177.300 -0.532 0.000 1.220 465 P CA 0.361 63.296 63.100 -0.276 0.000 0.768 465 P CB 0.658 32.286 31.700 -0.120 0.000 0.848 466 M N 1.485 120.748 119.600 -0.562 0.000 2.412 466 M HA 0.185 4.665 4.480 -0.000 0.000 0.315 466 M C 0.947 177.082 176.300 -0.275 0.000 1.092 466 M CA -0.112 54.596 55.300 -0.985 0.000 0.974 466 M CB 0.449 32.491 32.600 -0.929 0.000 1.437 466 M HN 0.403 nan 8.290 nan 0.000 0.524 467 G N 0.522 109.305 108.800 -0.029 0.000 2.138 467 G HA2 0.241 4.201 3.960 -0.000 0.000 0.256 467 G HA3 0.241 4.201 3.960 -0.000 0.000 0.256 467 G C 1.082 176.130 174.900 0.246 0.000 1.141 467 G CA 0.720 45.896 45.100 0.127 0.000 0.967 467 G HN 0.722 nan 8.290 nan 0.000 0.435 468 G N 1.506 110.446 108.800 0.233 0.000 2.162 468 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 468 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 468 G C 0.381 175.473 174.900 0.321 0.000 0.976 468 G CA 0.303 45.534 45.100 0.219 0.000 0.655 468 G HN 0.637 nan 8.290 nan 0.000 0.533 469 W N 1.237 122.588 121.300 0.086 0.000 2.161 469 W HA 0.593 5.253 4.660 -0.000 0.000 0.344 469 W C 0.799 177.419 176.519 0.170 0.000 1.262 469 W CA -0.301 57.091 57.345 0.078 0.000 1.270 469 W CB 0.538 29.989 29.460 -0.014 0.000 1.126 469 W HN 0.511 nan 8.180 nan 0.000 0.598 470 E N 1.433 121.828 120.200 0.326 0.000 2.314 470 E HA 0.617 4.967 4.350 -0.000 0.000 0.272 470 E C -1.615 175.121 176.600 0.226 0.000 0.884 470 E CA -1.004 55.535 56.400 0.233 0.000 0.753 470 E CB 2.316 32.074 29.700 0.096 0.000 1.213 470 E HN 0.466 nan 8.360 nan 0.000 0.432 471 M N 4.263 123.989 119.600 0.211 0.000 2.190 471 M HA 0.455 4.935 4.480 -0.000 0.000 0.312 471 M C -1.939 174.414 176.300 0.087 0.000 0.990 471 M CA -0.674 54.716 55.300 0.151 0.000 0.927 471 M CB 1.070 33.755 32.600 0.141 0.000 1.571 471 M HN 0.674 nan 8.290 nan 0.000 0.427 472 I N 4.797 125.416 120.570 0.081 0.000 2.362 472 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 472 I C -0.296 175.862 176.117 0.069 0.000 0.994 472 I CA -0.550 60.802 61.300 0.087 0.000 1.158 472 I CB 1.570 39.602 38.000 0.054 0.000 1.315 472 I HN 0.634 nan 8.210 nan 0.000 0.451 473 R N 7.097 127.651 120.500 0.090 0.000 2.295 473 R HA 0.445 4.785 4.340 -0.000 0.000 0.324 473 R C -0.969 175.297 176.300 -0.056 0.000 0.968 473 R CA -0.679 55.414 56.100 -0.011 0.000 0.837 473 R CB 1.176 31.421 30.300 -0.092 0.000 1.133 473 R HN 0.569 nan 8.270 nan 0.000 0.450 474 K N 6.090 126.462 120.400 -0.046 0.000 2.358 474 K HA 0.398 4.718 4.320 -0.000 0.000 0.260 474 K C -1.317 175.265 176.600 -0.030 0.000 0.956 474 K CA -0.550 55.718 56.287 -0.033 0.000 0.834 474 K CB 1.040 33.534 32.500 -0.009 0.000 1.102 474 K HN 0.557 nan 8.250 nan 0.000 0.431 475 I N 4.555 125.106 120.570 -0.032 0.000 2.512 475 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 475 I C 0.731 176.850 176.117 0.003 0.000 1.069 475 I CA -0.476 60.824 61.300 -0.001 0.000 1.056 475 I CB 1.797 39.800 38.000 0.004 0.000 1.229 475 I HN 1.029 nan 8.210 nan 0.000 0.429 476 G N 5.592 114.401 108.800 0.015 0.000 2.629 476 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.313 476 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.313 476 G C 0.503 175.404 174.900 0.002 0.000 1.217 476 G CA 0.877 45.983 45.100 0.010 0.000 0.994 476 G HN 0.860 nan 8.290 nan 0.000 0.549 477 D N 0.424 120.823 120.400 -0.002 0.000 2.328 477 D HA 0.295 4.935 4.640 -0.000 0.000 0.221 477 D C 0.842 177.136 176.300 -0.009 0.000 1.072 477 D CA 1.127 55.124 54.000 -0.004 0.000 0.850 477 D CB -0.034 40.764 40.800 -0.004 0.000 0.922 477 D HN 0.480 nan 8.370 nan 0.000 0.516 478 T N -0.121 114.424 114.554 -0.015 0.000 2.841 478 T HA 0.517 4.867 4.350 -0.000 0.000 0.285 478 T C -0.760 173.920 174.700 -0.032 0.000 0.991 478 T CA -0.682 61.403 62.100 -0.025 0.000 0.966 478 T CB 1.761 70.609 68.868 -0.034 0.000 0.962 478 T HN -0.141 nan 8.240 nan 0.000 0.438 479 S N 2.223 117.910 115.700 -0.022 0.000 2.498 479 S HA 0.597 5.067 4.470 -0.000 0.000 0.317 479 S C -0.269 174.331 174.600 -0.000 0.000 1.090 479 S CA -0.721 57.472 58.200 -0.012 0.000 1.089 479 S CB 1.239 64.442 63.200 0.005 0.000 0.997 479 S HN 0.513 nan 8.310 nan 0.000 0.470 480 V N 2.704 122.622 119.914 0.006 0.000 2.459 480 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 480 V C 0.186 176.435 176.094 0.258 0.000 1.029 480 V CA -0.610 61.731 62.300 0.068 0.000 0.874 480 V CB 1.826 33.579 31.823 -0.117 0.000 0.985 480 V HN 0.816 nan 8.190 nan 0.000 0.438 481 S N 4.366 120.219 115.700 0.255 0.000 2.429 481 S HA 0.531 5.001 4.470 -0.000 0.000 0.302 481 S C -1.063 173.707 174.600 0.282 0.000 1.115 481 S CA -0.404 57.928 58.200 0.219 0.000 1.095 481 S CB 0.231 63.495 63.200 0.107 0.000 0.987 481 S HN 0.615 nan 8.310 nan 0.000 0.474 482 Y N 4.955 125.229 120.300 -0.044 0.000 2.331 482 Y HA 0.510 5.060 4.550 -0.000 0.000 0.338 482 Y C -0.280 175.459 175.900 -0.269 0.000 0.992 482 Y CA -0.571 57.294 58.100 -0.391 0.000 1.121 482 Y CB 0.743 38.458 38.460 -1.241 0.000 1.184 482 Y HN 0.502 nan 8.280 nan 0.000 0.469 483 K N 6.566 126.448 120.400 -0.863 0.000 2.235 483 K HA 0.205 4.525 4.320 -0.000 0.000 0.266 483 K C -1.378 174.767 176.600 -0.759 0.000 0.980 483 K CA -0.738 55.245 56.287 -0.508 0.000 0.849 483 K CB 1.310 33.663 32.500 -0.244 0.000 1.098 483 K HN 0.662 nan 8.250 nan 0.000 0.445 484 Y N 1.204 121.323 120.300 -0.301 0.000 2.397 484 Y HA -0.067 4.483 4.550 -0.000 0.000 0.335 484 Y C 1.531 177.362 175.900 -0.115 0.000 1.213 484 Y CA 0.256 58.248 58.100 -0.179 0.000 1.391 484 Y CB 0.574 39.032 38.460 -0.004 0.000 1.293 484 Y HN 0.559 nan 8.280 nan 0.000 0.557 485 T N -1.693 112.893 114.554 0.054 0.000 2.898 485 T HA 0.046 4.396 4.350 -0.000 0.000 0.301 485 T C 1.298 176.078 174.700 0.133 0.000 1.049 485 T CA -0.241 61.898 62.100 0.066 0.000 1.095 485 T CB 1.034 69.944 68.868 0.070 0.000 0.976 485 T HN 0.786 nan 8.240 nan 0.000 0.539 486 S N 2.013 117.764 115.700 0.086 0.000 2.407 486 S HA -0.220 4.250 4.470 -0.000 0.000 0.235 486 S C 1.617 176.262 174.600 0.076 0.000 1.036 486 S CA 0.849 59.097 58.200 0.080 0.000 1.013 486 S CB -0.485 62.748 63.200 0.054 0.000 0.820 486 S HN 0.806 nan 8.310 nan 0.000 0.476 487 R N -0.790 119.759 120.500 0.081 0.000 2.468 487 R HA 0.295 4.635 4.340 -0.000 0.000 0.280 487 R C -0.627 175.696 176.300 0.038 0.000 0.963 487 R CA -0.412 55.715 56.100 0.044 0.000 1.083 487 R CB 0.088 30.405 30.300 0.029 0.000 1.200 487 R HN 0.456 nan 8.270 nan 0.000 0.541 488 Y N 1.327 121.627 120.300 0.001 0.000 2.632 488 Y HA 0.034 4.584 4.550 -0.000 0.000 0.329 488 Y C -0.312 175.532 175.900 -0.093 0.000 1.174 488 Y CA 0.117 58.214 58.100 -0.005 0.000 1.469 488 Y CB 0.567 39.080 38.460 0.088 0.000 1.242 488 Y HN -0.284 nan 8.280 nan 0.000 0.540 489 V N 8.176 127.583 119.914 -0.846 0.000 2.487 489 V HA 0.231 4.351 4.120 -0.000 0.000 0.298 489 V C -0.914 174.665 176.094 -0.859 0.000 1.028 489 V CA -1.088 60.822 62.300 -0.651 0.000 0.860 489 V CB 1.579 33.182 31.823 -0.368 0.000 0.991 489 V HN 0.570 nan 8.190 nan 0.000 0.427 490 L N 6.237 127.154 121.223 -0.511 0.000 2.261 490 L HA 0.446 4.786 4.340 -0.000 0.000 0.289 490 L C 0.398 177.147 176.870 -0.203 0.000 1.059 490 L CA 0.153 54.834 54.840 -0.266 0.000 0.816 490 L CB 0.353 42.347 42.059 -0.107 0.000 1.191 490 L HN 0.546 nan 8.230 nan 0.000 0.431 491 K N 3.707 124.009 120.400 -0.164 0.000 2.276 491 K HA 0.386 4.706 4.320 -0.000 0.000 0.259 491 K C 0.208 176.760 176.600 -0.079 0.000 1.001 491 K CA -0.085 56.131 56.287 -0.118 0.000 0.927 491 K CB 0.548 32.990 32.500 -0.096 0.000 0.969 491 K HN 0.816 nan 8.250 nan 0.000 0.490 492 A N 1.103 123.884 122.820 -0.065 0.000 2.608 492 A HA 0.137 4.457 4.320 -0.000 0.000 0.239 492 A C 1.325 178.890 177.584 -0.033 0.000 1.018 492 A CA 1.171 53.181 52.037 -0.043 0.000 0.766 492 A CB -1.001 17.979 19.000 -0.035 0.000 0.928 492 A HN 0.968 nan 8.150 nan 0.000 0.512 493 G N 1.090 109.875 108.800 -0.024 0.000 2.189 493 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.267 493 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.267 493 G C 0.255 175.147 174.900 -0.012 0.000 0.975 493 G CA 0.865 45.955 45.100 -0.015 0.000 0.644 493 G HN 0.974 nan 8.290 nan 0.000 0.537 494 Q N 0.450 120.239 119.800 -0.017 0.000 2.204 494 Q HA 0.658 4.998 4.340 -0.000 0.000 0.254 494 Q C 0.592 176.596 176.000 0.006 0.000 0.981 494 Q CA 0.345 56.144 55.803 -0.006 0.000 0.897 494 Q CB 1.412 30.143 28.738 -0.011 0.000 1.273 494 Q HN 0.625 nan 8.270 nan 0.000 0.464 495 T N -2.981 111.585 114.554 0.020 0.000 2.918 495 T HA 0.705 5.055 4.350 -0.000 0.000 0.286 495 T C -0.512 174.224 174.700 0.061 0.000 1.026 495 T CA -0.855 61.262 62.100 0.029 0.000 1.031 495 T CB 1.557 70.431 68.868 0.011 0.000 1.046 495 T HN 0.312 nan 8.240 nan 0.000 0.479 496 V N 1.611 121.564 119.914 0.065 0.000 2.577 496 V HA 0.633 4.753 4.120 -0.000 0.000 0.303 496 V C -0.785 175.307 176.094 -0.004 0.000 1.042 496 V CA -0.335 62.014 62.300 0.082 0.000 0.872 496 V CB 2.120 34.042 31.823 0.165 0.000 0.998 496 V HN 1.201 nan 8.190 nan 0.000 0.423 497 T N 8.303 122.827 114.554 -0.050 0.000 2.771 497 T HA 0.563 4.913 4.350 -0.000 0.000 0.281 497 T C -0.346 174.220 174.700 -0.223 0.000 0.982 497 T CA -0.270 61.702 62.100 -0.212 0.000 0.978 497 T CB 0.842 69.450 68.868 -0.433 0.000 0.930 497 T HN 0.473 nan 8.240 nan 0.000 0.447 498 I N 3.422 123.833 120.570 -0.265 0.000 2.307 498 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 498 I C -0.523 175.577 176.117 -0.029 0.000 1.021 498 I CA -1.127 60.009 61.300 -0.274 0.000 1.224 498 I CB 0.466 38.081 38.000 -0.641 0.000 1.376 498 I HN 0.669 nan 8.210 nan 0.000 0.470 499 W N 4.480 125.872 121.300 0.154 0.000 2.438 499 W HA 0.642 5.302 4.660 -0.000 0.000 0.324 499 W C 0.527 177.252 176.519 0.343 0.000 1.119 499 W CA -0.421 57.080 57.345 0.259 0.000 1.221 499 W CB 1.287 30.830 29.460 0.139 0.000 1.253 499 W HN 0.577 nan 8.180 nan 0.000 0.555 500 A N 1.831 125.010 122.820 0.597 0.000 2.466 500 A HA 0.433 4.753 4.320 -0.000 0.000 0.238 500 A C 1.304 179.083 177.584 0.326 0.000 1.074 500 A CA 0.394 52.699 52.037 0.448 0.000 0.774 500 A CB 0.342 19.512 19.000 0.283 0.000 1.015 500 A HN 0.989 nan 8.150 nan 0.000 0.498 501 A N 1.419 124.380 122.820 0.235 0.000 2.015 501 A HA -0.104 4.215 4.320 -0.000 0.000 0.219 501 A C 1.325 178.971 177.584 0.102 0.000 1.163 501 A CA 1.612 53.746 52.037 0.161 0.000 0.646 501 A CB -0.502 18.573 19.000 0.125 0.000 0.806 501 A HN 1.009 nan 8.150 nan 0.000 0.448 502 N N -0.653 118.102 118.700 0.091 0.000 2.321 502 N HA 0.381 5.121 4.740 -0.000 0.000 0.242 502 N C 0.573 176.111 175.510 0.047 0.000 1.141 502 N CA 0.569 53.649 53.050 0.050 0.000 0.864 502 N CB 0.015 38.521 38.487 0.032 0.000 1.100 502 N HN 0.197 nan 8.380 nan 0.000 0.510 503 A N -0.234 122.636 122.820 0.083 0.000 2.251 503 A HA 0.488 4.808 4.320 -0.000 0.000 0.209 503 A C 1.636 179.204 177.584 -0.026 0.000 1.187 503 A CA 0.383 52.479 52.037 0.098 0.000 0.823 503 A CB -0.646 18.554 19.000 0.334 0.000 0.846 503 A HN 0.602 nan 8.150 nan 0.000 0.486 504 G N -1.509 107.255 108.800 -0.060 0.000 2.148 504 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.254 504 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.254 504 G C 0.119 174.890 174.900 -0.214 0.000 0.981 504 G CA 0.267 45.302 45.100 -0.108 0.000 0.670 504 G HN 0.799 nan 8.290 nan 0.000 0.528 505 V N 1.184 120.902 119.914 -0.325 0.000 2.427 505 V HA 0.599 4.719 4.120 -0.000 0.000 0.286 505 V C 0.810 176.716 176.094 -0.313 0.000 1.034 505 V CA -0.132 61.850 62.300 -0.530 0.000 0.893 505 V CB 1.723 32.761 31.823 -1.309 0.000 0.982 505 V HN 0.269 nan 8.190 nan 0.000 0.452 506 T N 4.370 118.778 114.554 -0.243 0.000 2.856 506 T HA 0.493 4.843 4.350 -0.000 0.000 0.292 506 T C 0.497 175.135 174.700 -0.104 0.000 0.980 506 T CA -0.035 61.988 62.100 -0.129 0.000 1.091 506 T CB 1.216 70.030 68.868 -0.090 0.000 0.936 506 T HN 0.990 nan 8.240 nan 0.000 0.503 507 A N 2.776 125.578 122.820 -0.031 0.000 2.587 507 A HA 0.363 4.683 4.320 -0.000 0.000 0.235 507 A C 0.795 178.389 177.584 0.016 0.000 1.044 507 A CA -0.010 52.040 52.037 0.021 0.000 0.754 507 A CB -0.000 19.029 19.000 0.048 0.000 0.968 507 A HN 0.740 nan 8.150 nan 0.000 0.509 508 S N 3.848 119.575 115.700 0.045 0.000 2.440 508 S HA 0.504 4.974 4.470 -0.000 0.000 0.142 508 S C -2.957 171.691 174.600 0.080 0.000 1.578 508 S CA -1.138 57.089 58.200 0.045 0.000 1.260 508 S CB 0.177 63.390 63.200 0.023 0.000 1.407 508 S HN 0.501 nan 8.310 nan 0.000 0.392 509 P HA 0.216 nan 4.420 nan 0.000 0.268 509 P C -1.895 175.470 177.300 0.109 0.000 1.205 509 P CA -0.920 62.259 63.100 0.131 0.000 0.771 509 P CB 0.213 31.993 31.700 0.133 0.000 0.858 510 P HA 0.011 nan 4.420 nan 0.000 0.261 510 P C 0.789 178.238 177.300 0.249 0.000 1.268 510 P CA 0.475 63.721 63.100 0.244 0.000 0.833 510 P CB 0.002 31.793 31.700 0.152 0.000 1.231 511 T N -3.263 111.384 114.554 0.154 0.000 3.014 511 T HA 0.045 4.395 4.350 -0.000 0.000 0.263 511 T C 0.060 174.845 174.700 0.141 0.000 1.078 511 T CA 0.388 62.566 62.100 0.130 0.000 1.135 511 T CB -0.413 68.509 68.868 0.090 0.000 0.895 511 T HN -0.003 nan 8.240 nan 0.000 0.480 512 D N 0.507 121.006 120.400 0.166 0.000 2.686 512 D HA 0.635 5.275 4.640 -0.000 0.000 0.249 512 D C -1.061 175.362 176.300 0.205 0.000 1.260 512 D CA -0.480 53.676 54.000 0.260 0.000 0.910 512 D CB 1.978 42.959 40.800 0.302 0.000 1.323 512 D HN 0.245 nan 8.370 nan 0.000 0.561 513 L N 1.472 122.810 121.223 0.192 0.000 2.333 513 L HA 0.623 4.963 4.340 -0.000 0.000 0.263 513 L C -0.717 176.260 176.870 0.179 0.000 1.014 513 L CA -1.355 53.553 54.840 0.114 0.000 0.820 513 L CB 1.640 43.684 42.059 -0.024 0.000 1.352 513 L HN 0.190 nan 8.230 nan 0.000 0.421 514 I N 0.490 121.162 120.570 0.169 0.000 2.359 514 I HA 0.132 4.302 4.170 -0.000 0.000 0.294 514 I C -0.478 175.811 176.117 0.287 0.000 0.987 514 I CA -0.391 61.052 61.300 0.238 0.000 1.225 514 I CB 1.371 39.486 38.000 0.192 0.000 1.366 514 I HN 0.614 nan 8.210 nan 0.000 0.466 515 W N 7.285 128.666 121.300 0.134 0.000 2.581 515 W HA 0.150 4.810 4.660 0.000 0.000 0.359 515 W C 0.705 177.321 176.519 0.162 0.000 1.167 515 W CA -0.779 56.662 57.345 0.160 0.000 1.517 515 W CB 0.159 29.694 29.460 0.125 0.000 1.519 515 W HN 0.521 nan 8.180 nan 0.000 0.431 516 K N 4.585 125.262 120.400 0.461 0.000 2.489 516 K HA -0.127 4.193 4.320 -0.000 0.000 0.278 516 K C 0.805 177.525 176.600 0.200 0.000 1.000 516 K CA 0.543 56.988 56.287 0.263 0.000 1.012 516 K CB 0.156 32.772 32.500 0.193 0.000 0.903 516 K HN 0.636 nan 8.250 nan 0.000 0.485 517 N N 1.874 120.646 118.700 0.121 0.000 2.678 517 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 517 N C -1.141 174.371 175.510 0.003 0.000 1.119 517 N CA 0.638 53.724 53.050 0.060 0.000 0.718 517 N CB -0.410 38.107 38.487 0.049 0.000 1.060 517 N HN 0.527 nan 8.380 nan 0.000 0.552 518 Q N 0.360 120.145 119.800 -0.025 0.000 2.325 518 Q HA 0.363 4.703 4.340 -0.000 0.000 0.270 518 Q C -0.433 175.534 176.000 -0.056 0.000 1.020 518 Q CA -0.494 55.191 55.803 -0.197 0.000 0.785 518 Q CB 1.346 29.634 28.738 -0.751 0.000 1.259 518 Q HN 0.185 nan 8.270 nan 0.000 0.452 519 N N 0.253 118.941 118.700 -0.019 0.000 2.434 519 N HA 0.224 4.964 4.740 -0.000 0.000 0.266 519 N C -0.152 175.430 175.510 0.119 0.000 1.223 519 N CA -0.189 52.890 53.050 0.049 0.000 0.972 519 N CB 0.882 39.383 38.487 0.023 0.000 1.207 519 N HN 0.533 nan 8.380 nan 0.000 0.525 520 S N -0.059 115.669 115.700 0.047 0.000 2.560 520 S HA 0.047 4.517 4.470 -0.000 0.000 0.284 520 S C 0.347 174.936 174.600 -0.018 0.000 1.327 520 S CA -0.338 57.798 58.200 -0.107 0.000 1.055 520 S CB -0.030 63.065 63.200 -0.174 0.000 0.868 520 S HN 0.772 nan 8.310 nan 0.000 0.506 521 W N 1.196 122.461 121.300 -0.058 0.000 2.966 521 W HA 0.661 5.321 4.660 -0.000 0.000 0.406 521 W C 0.679 177.164 176.519 -0.056 0.000 1.027 521 W CA -0.500 56.801 57.345 -0.074 0.000 1.930 521 W CB -0.673 28.728 29.460 -0.098 0.000 1.144 521 W HN 1.253 nan 8.180 nan 0.000 0.626 522 G N 0.916 109.660 108.800 -0.094 0.000 2.685 522 G HA2 0.125 4.085 3.960 -0.000 0.000 0.387 522 G HA3 0.125 4.085 3.960 -0.000 0.000 0.387 522 G C -0.499 174.348 174.900 -0.088 0.000 1.324 522 G CA -0.317 44.742 45.100 -0.068 0.000 0.878 522 G HN 0.314 nan 8.290 nan 0.000 0.527 523 T N -0.836 113.656 114.554 -0.104 0.000 2.883 523 T HA 0.736 5.086 4.350 -0.000 0.000 0.301 523 T C 1.191 175.675 174.700 -0.360 0.000 1.158 523 T CA 1.261 63.259 62.100 -0.171 0.000 1.007 523 T CB 1.512 70.282 68.868 -0.164 0.000 1.186 523 T HN 2.711 nan 8.240 nan 0.000 0.499 524 G N 1.062 109.342 108.800 -0.867 0.000 2.184 524 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.264 524 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.264 524 G C -0.071 174.241 174.900 -0.980 0.000 0.975 524 G CA 0.635 44.852 45.100 -1.472 0.000 0.642 524 G HN 0.870 nan 8.290 nan 0.000 0.536 525 E N 0.543 120.512 120.200 -0.384 0.000 2.207 525 E HA 0.450 4.800 4.350 -0.000 0.000 0.270 525 E C -0.701 176.101 176.600 0.336 0.000 0.927 525 E CA -0.976 55.439 56.400 0.024 0.000 0.799 525 E CB 0.776 30.487 29.700 0.018 0.000 1.172 525 E HN 0.122 nan 8.360 nan 0.000 0.404 526 D N 1.775 122.349 120.400 0.291 0.000 2.493 526 D HA 0.107 4.747 4.640 -0.000 0.000 0.240 526 D C -0.694 175.698 176.300 0.154 0.000 1.142 526 D CA 0.367 54.499 54.000 0.220 0.000 0.872 526 D CB 1.012 41.878 40.800 0.109 0.000 1.173 526 D HN 0.034 nan 8.370 nan 0.000 0.467 527 V N 2.435 122.424 119.914 0.125 0.000 2.735 527 V HA 0.423 4.543 4.120 -0.000 0.000 0.310 527 V C 0.040 176.160 176.094 0.042 0.000 1.061 527 V CA -0.895 61.460 62.300 0.091 0.000 0.913 527 V CB 2.269 34.178 31.823 0.144 0.000 1.005 527 V HN 0.378 nan 8.190 nan 0.000 0.428 528 K N 2.744 123.157 120.400 0.022 0.000 2.397 528 K HA 0.813 5.133 4.320 -0.000 0.000 0.253 528 K C -1.907 174.699 176.600 0.010 0.000 0.932 528 K CA -0.476 55.820 56.287 0.015 0.000 0.795 528 K CB 2.285 34.791 32.500 0.009 0.000 1.159 528 K HN 0.484 nan 8.250 nan 0.000 0.424 529 V N 5.505 125.432 119.914 0.020 0.000 2.540 529 V HA 0.508 4.628 4.120 -0.000 0.000 0.302 529 V C -0.370 175.742 176.094 0.029 0.000 1.035 529 V CA -0.868 61.446 62.300 0.024 0.000 0.873 529 V CB 1.632 33.474 31.823 0.032 0.000 0.992 529 V HN 0.699 nan 8.190 nan 0.000 0.428 530 I N 4.885 125.474 120.570 0.032 0.000 2.569 530 I HA 0.465 4.635 4.170 -0.000 0.000 0.296 530 I C -0.928 175.219 176.117 0.049 0.000 1.028 530 I CA -0.725 60.593 61.300 0.029 0.000 1.082 530 I CB 2.098 40.107 38.000 0.015 0.000 1.264 530 I HN 0.410 nan 8.210 nan 0.000 0.429 531 L N 6.716 127.970 121.223 0.051 0.000 2.313 531 L HA 0.462 4.802 4.340 -0.000 0.000 0.283 531 L C -0.594 176.267 176.870 -0.016 0.000 1.013 531 L CA -0.166 54.724 54.840 0.083 0.000 0.816 531 L CB 0.912 43.055 42.059 0.141 0.000 1.236 531 L HN 0.476 nan 8.230 nan 0.000 0.419 532 K N 3.264 123.634 120.400 -0.051 0.000 2.259 532 K HA 0.466 4.786 4.320 -0.000 0.000 0.252 532 K C -0.500 175.791 176.600 -0.516 0.000 0.936 532 K CA -0.918 55.237 56.287 -0.221 0.000 0.810 532 K CB 1.401 33.821 32.500 -0.134 0.000 1.143 532 K HN 0.722 nan 8.250 nan 0.000 0.427 533 N N -0.274 117.881 118.700 -0.908 0.000 2.328 533 N HA -0.027 4.713 4.740 -0.000 0.000 0.277 533 N C 0.625 175.654 175.510 -0.803 0.000 1.286 533 N CA -0.309 51.719 53.050 -1.703 0.000 0.949 533 N CB 0.080 37.725 38.487 -1.402 0.000 1.136 533 N HN 0.482 nan 8.380 nan 0.000 0.550 534 S N -1.872 113.516 115.700 -0.520 0.000 2.453 534 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 534 S C 1.086 175.627 174.600 -0.098 0.000 1.005 534 S CA 0.548 58.693 58.200 -0.092 0.000 0.949 534 S CB -0.500 62.771 63.200 0.118 0.000 0.774 534 S HN 0.619 nan 8.310 nan 0.000 0.510 535 Q N 1.183 120.893 119.800 -0.150 0.000 2.466 535 Q HA 0.376 4.716 4.340 -0.000 0.000 0.210 535 Q C 1.381 177.313 176.000 -0.113 0.000 0.961 535 Q CA 0.481 56.221 55.803 -0.105 0.000 0.953 535 Q CB -0.549 28.132 28.738 -0.095 0.000 1.011 535 Q HN 0.675 nan 8.270 nan 0.000 0.516 536 G N 0.385 109.099 108.800 -0.143 0.000 2.155 536 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 536 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 536 G C -0.382 174.441 174.900 -0.128 0.000 0.983 536 G CA 0.104 45.134 45.100 -0.116 0.000 0.676 536 G HN 0.409 nan 8.290 nan 0.000 0.528 537 E N 0.416 120.510 120.200 -0.176 0.000 2.283 537 E HA 0.409 4.758 4.350 -0.000 0.000 0.278 537 E C 0.300 176.790 176.600 -0.183 0.000 1.027 537 E CA -0.516 55.790 56.400 -0.156 0.000 0.843 537 E CB 1.134 30.741 29.700 -0.156 0.000 1.062 537 E HN 0.435 nan 8.360 nan 0.000 0.401 538 E N 2.805 122.932 120.200 -0.122 0.000 2.299 538 E HA 0.024 4.374 4.350 -0.000 0.000 0.272 538 E C 0.401 176.934 176.600 -0.111 0.000 1.043 538 E CA -0.213 56.125 56.400 -0.104 0.000 0.895 538 E CB 0.722 30.387 29.700 -0.058 0.000 1.011 538 E HN 0.472 nan 8.360 nan 0.000 0.432 539 V N 1.341 121.177 119.914 -0.129 0.000 3.645 539 V HA 0.595 4.715 4.120 -0.000 0.000 0.275 539 V C 0.246 176.331 176.094 -0.015 0.000 1.356 539 V CA 0.441 62.688 62.300 -0.089 0.000 1.051 539 V CB 0.142 31.877 31.823 -0.147 0.000 0.828 539 V HN 0.563 nan 8.190 nan 0.000 0.441 540 A N -0.047 122.774 122.820 0.002 0.000 2.612 540 A HA 0.809 5.129 4.320 -0.000 0.000 0.293 540 A C -1.178 176.421 177.584 0.025 0.000 1.075 540 A CA -0.483 51.572 52.037 0.029 0.000 0.680 540 A CB 2.024 21.062 19.000 0.064 0.000 1.279 540 A HN 0.400 nan 8.150 nan 0.000 0.411 541 Q N 0.197 120.013 119.800 0.026 0.000 2.353 541 Q HA 0.661 5.001 4.340 -0.000 0.000 0.275 541 Q C -1.441 174.576 176.000 0.029 0.000 1.029 541 Q CA -0.600 55.217 55.803 0.024 0.000 0.848 541 Q CB 2.171 30.917 28.738 0.013 0.000 1.390 541 Q HN 0.850 nan 8.270 nan 0.000 0.401 542 R N 1.626 122.146 120.500 0.033 0.000 2.548 542 R HA 0.628 4.968 4.340 -0.000 0.000 0.280 542 R C -1.719 174.602 176.300 0.035 0.000 1.061 542 R CA -0.186 55.938 56.100 0.039 0.000 0.915 542 R CB 2.112 32.442 30.300 0.049 0.000 1.210 542 R HN 0.654 nan 8.270 nan 0.000 0.442 543 S N 1.202 116.918 115.700 0.027 0.000 2.568 543 S HA 0.595 5.065 4.470 -0.000 0.000 0.293 543 S C -1.113 173.470 174.600 -0.028 0.000 1.089 543 S CA -0.687 57.516 58.200 0.004 0.000 0.945 543 S CB 2.236 65.428 63.200 -0.013 0.000 1.077 543 S HN 0.573 nan 8.310 nan 0.000 0.485 544 T N 1.700 116.203 114.554 -0.085 0.000 2.848 544 T HA 0.596 4.946 4.350 -0.000 0.000 0.285 544 T C -0.948 173.544 174.700 -0.346 0.000 0.995 544 T CA -0.474 61.457 62.100 -0.281 0.000 0.970 544 T CB 1.323 70.020 68.868 -0.284 0.000 0.976 544 T HN 0.351 nan 8.240 nan 0.000 0.441 545 V N 3.814 123.442 119.914 -0.477 0.000 2.540 545 V HA 0.568 4.688 4.120 -0.000 0.000 0.302 545 V C -1.140 174.658 176.094 -0.493 0.000 1.035 545 V CA -0.892 61.212 62.300 -0.328 0.000 0.873 545 V CB 1.299 33.026 31.823 -0.159 0.000 0.992 545 V HN 0.819 nan 8.190 nan 0.000 0.428 546 F N 5.373 125.287 119.950 -0.060 0.000 2.426 546 F HA 0.670 5.197 4.527 -0.000 0.000 0.348 546 F C 0.332 176.112 175.800 -0.033 0.000 1.124 546 F CA -0.509 57.461 58.000 -0.050 0.000 1.008 546 F CB 1.490 40.469 39.000 -0.034 0.000 1.139 546 F HN 0.424 nan 8.300 nan 0.000 0.452 547 K N 0.000 120.471 120.400 0.118 0.000 2.780 547 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 547 K CA 0.000 56.332 56.287 0.075 0.000 0.838 547 K CB 0.000 32.520 32.500 0.033 0.000 1.064 547 K HN 0.000 nan 8.250 nan 0.000 0.543