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 1qoh_1_E DATA FIRST_RESID 501 DATA SEQUENCE AXDcAKGKIE FSKYNEDNTF TVKVSGREYW TNRWNLQPLL QSAQLTGMTV DATA SEQUENCE TIISNTcSSG SGFAEVQFN 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 501 A HA 0.000 nan 4.320 nan 0.000 0.000 501 A C 0.000 177.521 177.584 -0.104 0.000 0.000 501 A CA 0.000 51.995 52.037 -0.070 0.000 0.000 501 A CB 0.000 18.966 19.000 -0.056 0.000 0.000 504 c N 1.070 119.538 118.600 -0.219 0.000 2.446 504 c HA 0.514 5.084 4.570 -0.001 0.000 0.277 504 c C 1.221 175.204 174.090 -0.179 0.000 1.275 504 c CA 0.841 57.040 56.329 -0.217 0.000 1.727 504 c CB -0.646 41.621 42.510 -0.404 0.000 2.010 504 c HN 0.683 nan 8.230 nan 0.000 0.486 505 A N -0.611 122.049 122.820 -0.268 0.000 2.606 505 A HA 0.729 5.048 4.320 -0.001 0.000 0.293 505 A C -1.033 176.439 177.584 -0.187 0.000 1.082 505 A CA -0.459 51.478 52.037 -0.166 0.000 0.685 505 A CB 1.151 20.093 19.000 -0.096 0.000 1.284 505 A HN 0.301 nan 8.150 nan 0.000 0.408 506 K N 0.642 120.969 120.400 -0.122 0.000 2.553 506 K HA 0.619 4.939 4.320 -0.001 0.000 0.250 506 K C -0.300 176.252 176.600 -0.080 0.000 0.953 506 K CA 0.281 56.498 56.287 -0.118 0.000 0.800 506 K CB 1.935 34.374 32.500 -0.101 0.000 1.243 506 K HN 2.126 nan 8.250 nan 0.000 0.435 507 G N 2.278 111.032 108.800 -0.077 0.000 2.345 507 G HA2 0.090 4.050 3.960 -0.001 0.000 0.285 507 G HA3 0.090 4.050 3.960 -0.001 0.000 0.285 507 G C -1.711 173.166 174.900 -0.039 0.000 1.297 507 G CA -0.929 44.143 45.100 -0.047 0.000 0.875 507 G HN 0.332 nan 8.290 nan 0.000 0.506 508 K N -0.034 120.356 120.400 -0.017 0.000 2.168 508 K HA 0.466 4.785 4.320 -0.001 0.000 0.258 508 K C 0.320 176.916 176.600 -0.006 0.000 1.010 508 K CA -0.439 55.850 56.287 0.002 0.000 0.929 508 K CB 1.138 33.648 32.500 0.017 0.000 0.998 508 K HN 0.440 nan 8.250 nan 0.000 0.479 509 I N 2.148 122.727 120.570 0.015 0.000 2.379 509 I HA -0.031 4.138 4.170 -0.001 0.000 0.290 509 I C 1.815 177.940 176.117 0.014 0.000 1.063 509 I CA 0.169 61.471 61.300 0.004 0.000 1.351 509 I CB 0.618 38.653 38.000 0.058 0.000 1.410 509 I HN 0.671 nan 8.210 nan 0.000 0.505 510 E N 6.382 126.560 120.200 -0.037 0.000 2.046 510 E HA -0.099 4.250 4.350 -0.001 0.000 0.190 510 E C -0.320 176.365 176.600 0.142 0.000 0.982 510 E CA 1.065 57.477 56.400 0.020 0.000 0.800 510 E CB 0.416 30.098 29.700 -0.030 0.000 0.756 510 E HN 0.545 nan 8.360 nan 0.000 0.449 511 F N -1.496 118.473 119.950 0.031 0.000 2.741 511 F HA 0.498 5.025 4.527 -0.001 0.000 0.311 511 F C -1.227 174.577 175.800 0.007 0.000 1.149 511 F CA -1.178 56.837 58.000 0.024 0.000 0.930 511 F CB 0.899 39.904 39.000 0.008 0.000 1.312 511 F HN -0.171 nan 8.300 nan 0.000 0.450 512 S N 1.059 116.976 115.700 0.362 0.000 2.634 512 S HA 0.816 5.285 4.470 -0.001 0.000 0.296 512 S C -1.500 173.142 174.600 0.070 0.000 1.104 512 S CA -0.921 57.317 58.200 0.064 0.000 0.920 512 S CB 2.367 65.569 63.200 0.004 0.000 1.111 512 S HN 1.046 nan 8.310 nan 0.000 0.493 513 K N 0.702 120.928 120.400 -0.290 0.000 2.553 513 K HA 0.348 4.668 4.320 -0.001 0.000 0.250 513 K C -2.252 174.206 176.600 -0.238 0.000 0.953 513 K CA -0.636 55.579 56.287 -0.119 0.000 0.800 513 K CB 1.684 34.227 32.500 0.072 0.000 1.243 513 K HN 0.767 nan 8.250 nan 0.000 0.435 514 Y N 4.440 124.711 120.300 -0.049 0.000 2.350 514 Y HA 0.333 4.883 4.550 -0.001 0.000 0.340 514 Y C -0.500 175.458 175.900 0.097 0.000 1.006 514 Y CA -0.202 57.999 58.100 0.169 0.000 1.166 514 Y CB 0.703 39.332 38.460 0.282 0.000 1.168 514 Y HN 0.565 nan 8.280 nan 0.000 0.502 515 N N 4.396 122.995 118.700 -0.168 0.000 2.482 515 N HA 0.058 4.797 4.740 -0.001 0.000 0.279 515 N C 0.749 176.207 175.510 -0.087 0.000 1.182 515 N CA -0.388 52.612 53.050 -0.082 0.000 0.969 515 N CB 1.182 39.607 38.487 -0.104 0.000 1.201 515 N HN 0.866 nan 8.380 nan 0.000 0.523 516 E N 0.270 120.471 120.200 0.001 0.000 2.153 516 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 516 E C -0.008 176.587 176.600 -0.008 0.000 0.988 516 E CA 1.271 57.694 56.400 0.037 0.000 0.811 516 E CB 0.081 29.796 29.700 0.025 0.000 0.746 516 E HN 0.566 nan 8.360 nan 0.000 0.466 517 D N -0.509 119.851 120.400 -0.066 0.000 2.336 517 D HA -0.086 4.553 4.640 -0.001 0.000 0.229 517 D C -0.039 176.217 176.300 -0.074 0.000 1.061 517 D CA 0.130 54.088 54.000 -0.068 0.000 0.875 517 D CB -0.121 40.617 40.800 -0.103 0.000 0.904 517 D HN 0.098 nan 8.370 nan 0.000 0.525 518 N N -0.535 118.079 118.700 -0.144 0.000 2.882 518 N HA -0.140 4.599 4.740 -0.001 0.000 0.249 518 N C -0.379 175.051 175.510 -0.133 0.000 1.079 518 N CA 1.302 54.233 53.050 -0.198 0.000 0.800 518 N CB -2.133 36.340 38.487 -0.022 0.000 1.124 518 N HN 0.632 nan 8.380 nan 0.000 0.557 519 T N -2.666 111.822 114.554 -0.111 0.000 2.912 519 T HA 0.713 5.063 4.350 -0.001 0.000 0.280 519 T C -0.251 174.504 174.700 0.092 0.000 0.989 519 T CA -0.683 61.455 62.100 0.062 0.000 0.995 519 T CB 2.081 71.003 68.868 0.089 0.000 1.077 519 T HN 0.111 nan 8.240 nan 0.000 0.531 520 F N 0.185 120.174 119.950 0.066 0.000 2.540 520 F HA 0.604 5.130 4.527 -0.001 0.000 0.317 520 F C -0.434 175.510 175.800 0.240 0.000 1.104 520 F CA -0.413 57.651 58.000 0.106 0.000 0.913 520 F CB 2.317 41.395 39.000 0.131 0.000 1.170 520 F HN 0.758 nan 8.300 nan 0.000 0.450 521 T N 5.050 119.542 114.554 -0.103 0.000 2.856 521 T HA 0.690 5.040 4.350 -0.001 0.000 0.283 521 T C -1.049 173.604 174.700 -0.078 0.000 1.008 521 T CA -0.590 61.556 62.100 0.075 0.000 0.997 521 T CB 1.600 70.532 68.868 0.106 0.000 0.992 521 T HN 0.564 nan 8.240 nan 0.000 0.454 522 V N 0.200 120.144 119.914 0.050 0.000 2.962 522 V HA 0.775 4.895 4.120 -0.001 0.000 0.313 522 V C -0.892 175.059 176.094 -0.238 0.000 1.099 522 V CA -1.199 61.050 62.300 -0.085 0.000 0.971 522 V CB 2.082 33.957 31.823 0.087 0.000 1.028 522 V HN 0.814 nan 8.190 nan 0.000 0.430 523 K N 2.334 122.432 120.400 -0.503 0.000 2.394 523 K HA 0.788 5.107 4.320 -0.001 0.000 0.260 523 K C -1.774 174.674 176.600 -0.254 0.000 0.967 523 K CA -0.514 55.476 56.287 -0.496 0.000 0.855 523 K CB 1.896 33.822 32.500 -0.957 0.000 1.101 523 K HN 0.753 nan 8.250 nan 0.000 0.433 524 V N 2.888 122.741 119.914 -0.101 0.000 2.588 524 V HA 0.226 4.345 4.120 -0.001 0.000 0.304 524 V C -0.008 176.078 176.094 -0.014 0.000 1.042 524 V CA -0.795 61.472 62.300 -0.055 0.000 0.877 524 V CB 1.651 33.436 31.823 -0.064 0.000 0.996 524 V HN 0.995 nan 8.190 nan 0.000 0.425 525 S N 3.364 119.047 115.700 -0.027 0.000 3.614 525 S HA -0.201 4.268 4.470 -0.001 0.000 0.360 525 S C 1.433 176.025 174.600 -0.013 0.000 1.023 525 S CA 1.444 59.636 58.200 -0.013 0.000 1.114 525 S CB -1.341 61.857 63.200 -0.003 0.000 0.907 525 S HN 2.331 nan 8.310 nan 0.000 0.470 526 G N -0.171 108.611 108.800 -0.030 0.000 2.189 526 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.267 526 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.267 526 G C -0.020 174.841 174.900 -0.065 0.000 0.975 526 G CA 0.797 45.878 45.100 -0.033 0.000 0.644 526 G HN 0.742 nan 8.290 nan 0.000 0.537 527 R N 0.275 120.720 120.500 -0.091 0.000 2.711 527 R HA 0.568 4.907 4.340 -0.001 0.000 0.284 527 R C -0.454 175.616 176.300 -0.383 0.000 0.968 527 R CA -0.725 55.242 56.100 -0.221 0.000 0.924 527 R CB 1.418 31.589 30.300 -0.214 0.000 1.162 527 R HN 0.355 nan 8.270 nan 0.000 0.465 528 E N 1.819 121.728 120.200 -0.485 0.000 2.191 528 E HA 0.295 4.645 4.350 -0.001 0.000 0.278 528 E C -1.238 174.990 176.600 -0.620 0.000 0.972 528 E CA -0.419 55.741 56.400 -0.401 0.000 0.804 528 E CB 1.392 30.998 29.700 -0.157 0.000 1.110 528 E HN 0.358 nan 8.360 nan 0.000 0.394 529 Y N 1.663 121.991 120.300 0.047 0.000 2.524 529 Y HA 0.398 4.947 4.550 -0.001 0.000 0.347 529 Y C -0.476 175.663 175.900 0.399 0.000 1.005 529 Y CA -1.098 57.089 58.100 0.145 0.000 1.025 529 Y CB 1.287 39.694 38.460 -0.089 0.000 1.275 529 Y HN 0.511 nan 8.280 nan 0.000 0.460 530 W N 0.525 122.103 121.300 0.463 0.000 2.820 530 W HA 0.834 5.493 4.660 -0.001 0.000 0.350 530 W C -1.580 174.950 176.519 0.018 0.000 1.116 530 W CA -1.175 56.331 57.345 0.269 0.000 1.146 530 W CB 1.597 31.125 29.460 0.113 0.000 1.433 530 W HN 0.572 nan 8.180 nan 0.000 0.561 531 T N 0.830 115.406 114.554 0.036 0.000 2.923 531 T HA 0.219 4.569 4.350 -0.001 0.000 0.311 531 T C -0.122 174.633 174.700 0.092 0.000 1.183 531 T CA -0.489 61.377 62.100 -0.390 0.000 1.020 531 T CB 0.968 69.257 68.868 -0.965 0.000 1.165 531 T HN 0.506 nan 8.240 nan 0.000 0.482 532 N N 1.944 120.687 118.700 0.073 0.000 2.214 532 N HA 0.153 4.892 4.740 -0.001 0.000 0.214 532 N C -0.072 175.470 175.510 0.054 0.000 1.132 532 N CA -0.470 52.676 53.050 0.160 0.000 0.856 532 N CB 0.254 38.883 38.487 0.237 0.000 1.020 532 N HN 0.196 nan 8.380 nan 0.000 0.509 533 R N 1.655 122.092 120.500 -0.104 0.000 2.242 533 R HA 0.066 4.405 4.340 -0.001 0.000 0.334 533 R C 0.726 176.900 176.300 -0.210 0.000 1.071 533 R CA -0.439 55.503 56.100 -0.262 0.000 0.922 533 R CB -0.229 29.898 30.300 -0.287 0.000 1.023 533 R HN 0.500 nan 8.270 nan 0.000 0.458 534 W N 2.704 123.992 121.300 -0.021 0.000 2.825 534 W HA -0.022 4.637 4.660 -0.000 0.000 0.243 534 W C -0.012 176.483 176.519 -0.039 0.000 1.293 534 W CA -0.191 57.140 57.345 -0.023 0.000 1.403 534 W CB -0.714 28.751 29.460 0.008 0.000 1.134 534 W HN 0.376 nan 8.180 nan 0.000 0.666 535 N N 1.725 120.244 118.700 -0.301 0.000 2.331 535 N HA -0.065 4.675 4.740 -0.001 0.000 0.180 535 N C 1.911 177.364 175.510 -0.094 0.000 1.019 535 N CA 1.054 53.998 53.050 -0.176 0.000 0.881 535 N CB -0.784 37.531 38.487 -0.288 0.000 0.972 535 N HN 0.118 nan 8.380 nan 0.000 0.435 536 L N 0.650 121.808 121.223 -0.108 0.000 2.275 536 L HA -0.119 4.221 4.340 -0.001 0.000 0.215 536 L C 2.139 178.954 176.870 -0.091 0.000 1.119 536 L CA 0.877 55.695 54.840 -0.037 0.000 0.790 536 L CB -0.288 41.766 42.059 -0.010 0.000 0.919 536 L HN 0.286 nan 8.230 nan 0.000 0.443 537 Q N 0.251 119.919 119.800 -0.220 0.000 2.014 537 Q HA -0.211 4.128 4.340 -0.001 0.000 0.207 537 Q C -0.466 175.346 176.000 -0.315 0.000 0.993 537 Q CA 2.109 57.583 55.803 -0.548 0.000 0.850 537 Q CB -1.114 27.373 28.738 -0.417 0.000 0.916 537 Q HN 0.431 nan 8.270 nan 0.000 0.417 538 P HA -0.153 nan 4.420 nan 0.000 0.218 538 P C 1.262 178.533 177.300 -0.048 0.000 1.149 538 P CA 1.243 64.307 63.100 -0.059 0.000 0.817 538 P CB -0.068 31.617 31.700 -0.025 0.000 0.785 539 L N -1.055 120.131 121.223 -0.062 0.000 2.056 539 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 539 L C 2.861 179.751 176.870 0.033 0.000 1.078 539 L CA 1.226 56.002 54.840 -0.107 0.000 0.749 539 L CB -0.999 40.968 42.059 -0.153 0.000 0.901 539 L HN -0.099 nan 8.230 nan 0.000 0.433 540 L N -0.610 120.714 121.223 0.167 0.000 2.056 540 L HA -0.228 4.111 4.340 -0.001 0.000 0.207 540 L C 2.738 179.773 176.870 0.275 0.000 1.078 540 L CA 1.227 56.263 54.840 0.327 0.000 0.749 540 L CB -0.479 41.821 42.059 0.402 0.000 0.901 540 L HN 0.372 nan 8.230 nan 0.000 0.433 541 Q N -0.187 119.732 119.800 0.198 0.000 2.084 541 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 541 Q C 2.261 178.345 176.000 0.139 0.000 0.978 541 Q CA 2.006 57.936 55.803 0.212 0.000 0.844 541 Q CB 0.101 28.947 28.738 0.180 0.000 0.898 541 Q HN 0.441 nan 8.270 nan 0.000 0.426 542 S N 0.576 116.323 115.700 0.079 0.000 2.382 542 S HA -0.127 4.342 4.470 -0.001 0.000 0.228 542 S C 1.999 176.641 174.600 0.070 0.000 1.027 542 S CA 0.889 59.116 58.200 0.045 0.000 0.991 542 S CB -0.340 62.851 63.200 -0.016 0.000 0.823 542 S HN 0.567 nan 8.310 nan 0.000 0.469 543 A N 1.532 124.419 122.820 0.112 0.000 1.908 543 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 543 A C 2.151 179.826 177.584 0.152 0.000 1.181 543 A CA 1.891 54.037 52.037 0.181 0.000 0.627 543 A CB -0.766 18.461 19.000 0.379 0.000 0.818 543 A HN 0.579 nan 8.150 nan 0.000 0.445 544 Q N -0.292 119.604 119.800 0.161 0.000 2.050 544 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 544 Q C 2.012 178.076 176.000 0.107 0.000 0.980 544 Q CA 1.627 57.513 55.803 0.138 0.000 0.840 544 Q CB -0.277 28.563 28.738 0.170 0.000 0.898 544 Q HN 0.676 nan 8.270 nan 0.000 0.424 545 L N 0.395 121.678 121.223 0.100 0.000 2.083 545 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 545 L C 2.420 179.327 176.870 0.060 0.000 1.083 545 L CA 1.672 56.557 54.840 0.076 0.000 0.752 545 L CB -0.706 41.393 42.059 0.066 0.000 0.899 545 L HN 0.427 nan 8.230 nan 0.000 0.433 546 T N -3.441 111.149 114.554 0.059 0.000 3.144 546 T HA 0.277 4.627 4.350 -0.001 0.000 0.249 546 T C 1.310 176.041 174.700 0.051 0.000 1.089 546 T CA 0.287 62.415 62.100 0.047 0.000 0.989 546 T CB 0.334 69.225 68.868 0.037 0.000 0.992 546 T HN 0.470 nan 8.240 nan 0.000 0.540 547 G N 2.021 110.858 108.800 0.061 0.000 2.221 547 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.265 547 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.265 547 G C 0.027 174.962 174.900 0.058 0.000 1.041 547 G CA 0.305 45.438 45.100 0.056 0.000 0.807 547 G HN 0.604 nan 8.290 nan 0.000 0.502 548 M N 0.125 119.773 119.600 0.080 0.000 2.226 548 M HA 0.297 4.776 4.480 -0.001 0.000 0.324 548 M C 0.760 177.102 176.300 0.069 0.000 1.112 548 M CA 0.475 55.830 55.300 0.091 0.000 1.176 548 M CB 0.499 33.194 32.600 0.158 0.000 1.430 548 M HN 0.089 nan 8.290 nan 0.000 0.462 549 T N 2.447 117.029 114.554 0.047 0.000 2.728 549 T HA 0.457 4.806 4.350 -0.001 0.000 0.296 549 T C -0.303 174.377 174.700 -0.033 0.000 0.940 549 T CA -0.728 61.373 62.100 0.002 0.000 1.013 549 T CB 0.282 69.144 68.868 -0.009 0.000 0.912 549 T HN 0.520 nan 8.240 nan 0.000 0.484 550 V N 1.821 121.680 119.914 -0.092 0.000 2.769 550 V HA 0.867 4.987 4.120 -0.001 0.000 0.312 550 V C -0.199 175.745 176.094 -0.249 0.000 1.058 550 V CA -0.664 61.497 62.300 -0.230 0.000 0.952 550 V CB 2.024 33.672 31.823 -0.292 0.000 1.019 550 V HN 0.731 nan 8.190 nan 0.000 0.445 551 T N 5.720 120.078 114.554 -0.326 0.000 2.847 551 T HA 0.560 4.910 4.350 -0.001 0.000 0.291 551 T C -0.413 174.051 174.700 -0.393 0.000 0.998 551 T CA -0.211 61.710 62.100 -0.297 0.000 0.967 551 T CB 0.834 69.570 68.868 -0.220 0.000 0.954 551 T HN 0.599 nan 8.240 nan 0.000 0.441 552 I N 4.438 124.716 120.570 -0.487 0.000 2.371 552 I HA 0.358 4.527 4.170 -0.001 0.000 0.290 552 I C 0.186 176.005 176.117 -0.497 0.000 1.028 552 I CA -0.558 60.329 61.300 -0.689 0.000 1.345 552 I CB 0.428 37.757 38.000 -1.119 0.000 1.407 552 I HN 0.601 nan 8.210 nan 0.000 0.501 553 I N 5.433 125.792 120.570 -0.351 0.000 2.389 553 I HA 0.431 4.601 4.170 -0.001 0.000 0.288 553 I C 0.207 176.234 176.117 -0.151 0.000 0.999 553 I CA -0.081 61.090 61.300 -0.215 0.000 1.129 553 I CB 1.782 39.696 38.000 -0.144 0.000 1.288 553 I HN 0.597 nan 8.210 nan 0.000 0.444 554 S N 3.651 119.266 115.700 -0.142 0.000 2.611 554 S HA 0.337 4.807 4.470 -0.001 0.000 0.268 554 S C 0.043 174.604 174.600 -0.065 0.000 1.156 554 S CA -0.692 57.456 58.200 -0.087 0.000 0.817 554 S CB 1.480 64.632 63.200 -0.081 0.000 1.122 554 S HN 0.722 nan 8.310 nan 0.000 0.466 555 N N -0.045 118.631 118.700 -0.040 0.000 2.300 555 N HA 0.028 4.767 4.740 -0.001 0.000 0.179 555 N C 0.027 175.532 175.510 -0.009 0.000 1.016 555 N CA 1.091 54.127 53.050 -0.024 0.000 0.876 555 N CB 0.116 38.593 38.487 -0.017 0.000 0.979 555 N HN 0.708 nan 8.380 nan 0.000 0.432 556 T N -1.995 112.562 114.554 0.005 0.000 2.770 556 T HA 0.367 4.717 4.350 -0.001 0.000 0.283 556 T C 0.279 175.017 174.700 0.064 0.000 0.988 556 T CA -0.839 61.282 62.100 0.034 0.000 0.957 556 T CB 1.410 70.307 68.868 0.049 0.000 0.930 556 T HN 0.039 nan 8.240 nan 0.000 0.443 557 c N 2.942 121.585 118.600 0.072 0.000 2.855 557 c HA 0.332 4.901 4.570 -0.001 0.000 0.279 557 c C 1.509 175.726 174.090 0.213 0.000 1.270 557 c CA -0.461 55.949 56.329 0.135 0.000 1.702 557 c CB -1.676 40.862 42.510 0.047 0.000 1.949 557 c HN 1.012 nan 8.230 nan 0.000 0.618 558 S N 0.766 116.542 115.700 0.127 0.000 2.564 558 S HA 0.249 4.719 4.470 -0.001 0.000 0.278 558 S C 0.134 174.725 174.600 -0.016 0.000 1.333 558 S CA -0.066 58.169 58.200 0.060 0.000 1.048 558 S CB 0.784 64.009 63.200 0.042 0.000 0.900 558 S HN 0.421 nan 8.310 nan 0.000 0.505 559 S N 2.169 117.797 115.700 -0.120 0.000 2.573 559 S HA 0.385 4.855 4.470 -0.001 0.000 0.297 559 S C 1.554 176.067 174.600 -0.146 0.000 1.280 559 S CA 0.841 58.871 58.200 -0.283 0.000 1.061 559 S CB -0.834 62.255 63.200 -0.186 0.000 0.812 559 S HN 2.269 nan 8.310 nan 0.000 0.500 560 G N 3.198 111.905 108.800 -0.155 0.000 2.176 560 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.232 560 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.232 560 G C 0.192 175.268 174.900 0.294 0.000 0.986 560 G CA 0.180 45.337 45.100 0.095 0.000 0.643 560 G HN 0.929 nan 8.290 nan 0.000 0.522 561 S N 0.262 116.063 115.700 0.168 0.000 2.617 561 S HA 0.623 5.093 4.470 -0.001 0.000 0.269 561 S C 0.914 175.440 174.600 -0.124 0.000 1.292 561 S CA 0.134 58.443 58.200 0.181 0.000 1.010 561 S CB 1.525 64.834 63.200 0.181 0.000 0.944 561 S HN 1.224 nan 8.310 nan 0.000 0.536 562 G N 0.553 109.066 108.800 -0.478 0.000 2.476 562 G HA2 0.622 4.582 3.960 -0.001 0.000 0.286 562 G HA3 0.622 4.582 3.960 -0.001 0.000 0.286 562 G C -0.862 173.781 174.900 -0.429 0.000 1.177 562 G CA -0.566 43.774 45.100 -1.266 0.000 0.870 562 G HN 0.591 nan 8.290 nan 0.000 0.528 563 F N -1.611 118.001 119.950 -0.562 0.000 2.654 563 F HA 0.718 5.245 4.527 -0.001 0.000 0.308 563 F C -0.007 175.640 175.800 -0.255 0.000 1.108 563 F CA -1.054 56.752 58.000 -0.325 0.000 0.957 563 F CB 1.861 40.687 39.000 -0.290 0.000 1.309 563 F HN 0.667 nan 8.300 nan 0.000 0.446 564 A N 1.238 123.979 122.820 -0.133 0.000 2.674 564 A HA 0.431 4.750 4.320 -0.001 0.000 0.274 564 A C -0.490 177.074 177.584 -0.034 0.000 1.065 564 A CA -0.047 51.868 52.037 -0.203 0.000 0.978 564 A CB -0.120 18.768 19.000 -0.186 0.000 1.242 564 A HN 0.784 nan 8.150 nan 0.000 0.583 565 E N -0.267 119.992 120.200 0.098 0.000 2.292 565 E HA 0.576 4.926 4.350 -0.001 0.000 0.272 565 E C -1.920 174.704 176.600 0.039 0.000 0.881 565 E CA -0.487 55.940 56.400 0.044 0.000 0.754 565 E CB 2.645 32.336 29.700 -0.015 0.000 1.201 565 E HN 0.292 nan 8.360 nan 0.000 0.425 566 V N 3.508 123.394 119.914 -0.045 0.000 3.000 566 V HA 0.357 4.476 4.120 -0.001 0.000 0.300 566 V C -1.787 174.092 176.094 -0.359 0.000 1.251 566 V CA -0.464 61.687 62.300 -0.248 0.000 0.972 566 V CB 2.041 33.684 31.823 -0.298 0.000 1.065 566 V HN 0.791 nan 8.190 nan 0.000 0.431 567 Q N 3.966 123.517 119.800 -0.415 0.000 2.282 567 Q HA 0.621 4.960 4.340 -0.001 0.000 0.260 567 Q C -1.898 173.817 176.000 -0.474 0.000 0.964 567 Q CA -0.610 55.010 55.803 -0.306 0.000 0.880 567 Q CB 1.666 30.307 28.738 -0.162 0.000 1.286 567 Q HN 0.711 nan 8.270 nan 0.000 0.445 568 F N 3.031 122.968 119.950 -0.022 0.000 2.402 568 F HA 0.454 4.981 4.527 -0.001 0.000 0.355 568 F C 0.382 176.172 175.800 -0.015 0.000 1.123 568 F CA -0.681 57.310 58.000 -0.015 0.000 1.021 568 F CB 1.072 40.069 39.000 -0.005 0.000 1.160 568 F HN 0.437 nan 8.300 nan 0.000 0.451 569 N N 0.000 118.766 118.700 0.110 0.000 1.763 569 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 569 N CA 0.000 53.089 53.050 0.065 0.000 0.885 569 N CB 0.000 38.497 38.487 0.016 0.000 1.341 569 N HN 0.000 nan 8.380 nan 0.000 0.667