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_T 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 0.000 177.528 177.584 -0.094 0.000 0.000 501 A CA 0.000 52.000 52.037 -0.061 0.000 0.000 501 A CB 0.000 18.972 19.000 -0.047 0.000 0.000 504 c N 0.996 119.472 118.600 -0.208 0.000 2.432 504 c HA 0.426 4.995 4.570 -0.002 0.000 0.277 504 c C 1.276 175.262 174.090 -0.174 0.000 1.249 504 c CA 0.956 57.164 56.329 -0.202 0.000 1.725 504 c CB -0.651 41.633 42.510 -0.375 0.000 2.028 504 c HN 0.682 nan 8.230 nan 0.000 0.477 505 A N -0.754 121.896 122.820 -0.283 0.000 2.606 505 A HA 0.740 5.059 4.320 -0.002 0.000 0.293 505 A C -0.970 176.492 177.584 -0.203 0.000 1.082 505 A CA -0.469 51.460 52.037 -0.180 0.000 0.685 505 A CB 1.177 20.110 19.000 -0.112 0.000 1.284 505 A HN 0.340 nan 8.150 nan 0.000 0.408 506 K N 0.552 120.872 120.400 -0.133 0.000 2.565 506 K HA 0.599 4.918 4.320 -0.002 0.000 0.251 506 K C -0.346 176.204 176.600 -0.084 0.000 0.956 506 K CA 0.310 56.523 56.287 -0.123 0.000 0.809 506 K CB 1.797 34.235 32.500 -0.103 0.000 1.267 506 K HN 2.147 nan 8.250 nan 0.000 0.438 507 G N 2.298 111.050 108.800 -0.080 0.000 2.345 507 G HA2 0.096 4.055 3.960 -0.002 0.000 0.285 507 G HA3 0.096 4.055 3.960 -0.002 0.000 0.285 507 G C -1.706 173.169 174.900 -0.041 0.000 1.297 507 G CA -0.949 44.121 45.100 -0.049 0.000 0.875 507 G HN 0.333 nan 8.290 nan 0.000 0.506 508 K N -0.067 120.321 120.400 -0.020 0.000 2.168 508 K HA 0.464 4.783 4.320 -0.002 0.000 0.258 508 K C 0.340 176.931 176.600 -0.015 0.000 1.010 508 K CA -0.429 55.857 56.287 -0.002 0.000 0.929 508 K CB 1.107 33.615 32.500 0.013 0.000 0.998 508 K HN 0.442 nan 8.250 nan 0.000 0.479 509 I N 1.997 122.571 120.570 0.005 0.000 2.396 509 I HA -0.032 4.137 4.170 -0.002 0.000 0.289 509 I C 1.813 177.927 176.117 -0.006 0.000 1.056 509 I CA 0.192 61.484 61.300 -0.012 0.000 1.365 509 I CB 0.642 38.668 38.000 0.043 0.000 1.407 509 I HN 0.671 nan 8.210 nan 0.000 0.509 510 E N 6.328 126.488 120.200 -0.066 0.000 2.076 510 E HA -0.081 4.268 4.350 -0.002 0.000 0.190 510 E C -0.370 176.296 176.600 0.109 0.000 0.979 510 E CA 0.946 57.340 56.400 -0.009 0.000 0.807 510 E CB 0.440 30.107 29.700 -0.055 0.000 0.761 510 E HN 0.541 nan 8.360 nan 0.000 0.454 511 F N -1.549 118.417 119.950 0.027 0.000 2.741 511 F HA 0.490 5.016 4.527 -0.002 0.000 0.311 511 F C -1.212 174.589 175.800 0.003 0.000 1.149 511 F CA -1.179 56.833 58.000 0.020 0.000 0.930 511 F CB 0.814 39.818 39.000 0.005 0.000 1.312 511 F HN -0.176 nan 8.300 nan 0.000 0.450 512 S N 0.937 116.856 115.700 0.365 0.000 2.632 512 S HA 0.828 5.297 4.470 -0.002 0.000 0.289 512 S C -1.551 173.102 174.600 0.087 0.000 1.115 512 S CA -0.912 57.335 58.200 0.080 0.000 0.889 512 S CB 2.426 65.656 63.200 0.050 0.000 1.116 512 S HN 1.065 nan 8.310 nan 0.000 0.486 513 K N 0.628 120.854 120.400 -0.290 0.000 2.553 513 K HA 0.351 4.670 4.320 -0.002 0.000 0.250 513 K C -2.276 174.168 176.600 -0.260 0.000 0.953 513 K CA -0.626 55.584 56.287 -0.129 0.000 0.800 513 K CB 1.688 34.213 32.500 0.041 0.000 1.243 513 K HN 0.764 nan 8.250 nan 0.000 0.435 514 Y N 4.391 124.667 120.300 -0.040 0.000 2.350 514 Y HA 0.337 4.886 4.550 -0.002 0.000 0.340 514 Y C -0.515 175.428 175.900 0.072 0.000 1.006 514 Y CA -0.223 57.974 58.100 0.162 0.000 1.166 514 Y CB 0.720 39.353 38.460 0.287 0.000 1.168 514 Y HN 0.557 nan 8.280 nan 0.000 0.502 515 N N 4.596 123.132 118.700 -0.273 0.000 2.489 515 N HA 0.048 4.787 4.740 -0.002 0.000 0.284 515 N C 0.804 176.229 175.510 -0.142 0.000 1.158 515 N CA -0.351 52.606 53.050 -0.155 0.000 0.965 515 N CB 1.256 39.633 38.487 -0.183 0.000 1.195 515 N HN 0.879 nan 8.380 nan 0.000 0.506 516 E N 0.461 120.648 120.200 -0.022 0.000 2.160 516 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 516 E C 0.044 176.630 176.600 -0.023 0.000 0.991 516 E CA 1.367 57.786 56.400 0.031 0.000 0.810 516 E CB 0.073 29.785 29.700 0.020 0.000 0.742 516 E HN 0.576 nan 8.360 nan 0.000 0.466 517 D N -0.442 119.893 120.400 -0.109 0.000 2.352 517 D HA -0.102 4.538 4.640 -0.002 0.000 0.232 517 D C 0.019 176.207 176.300 -0.187 0.000 1.055 517 D CA 0.202 54.127 54.000 -0.125 0.000 0.891 517 D CB -0.172 40.527 40.800 -0.169 0.000 0.897 517 D HN 0.136 nan 8.370 nan 0.000 0.529 518 N N -0.705 117.836 118.700 -0.265 0.000 2.925 518 N HA -0.149 4.590 4.740 -0.002 0.000 0.244 518 N C -0.259 174.892 175.510 -0.598 0.000 1.000 518 N CA 1.341 54.119 53.050 -0.453 0.000 0.895 518 N CB -2.130 36.173 38.487 -0.306 0.000 1.119 518 N HN 0.635 nan 8.380 nan 0.000 0.569 519 T N -2.346 111.955 114.554 -0.421 0.000 2.847 519 T HA 0.640 4.989 4.350 -0.002 0.000 0.279 519 T C -0.139 174.486 174.700 -0.126 0.000 0.984 519 T CA -0.577 61.384 62.100 -0.233 0.000 0.988 519 T CB 1.741 70.546 68.868 -0.104 0.000 1.040 519 T HN 0.119 nan 8.240 nan 0.000 0.528 520 F N 0.210 120.096 119.950 -0.107 0.000 2.540 520 F HA 0.565 5.092 4.527 -0.001 0.000 0.317 520 F C -0.434 175.460 175.800 0.156 0.000 1.104 520 F CA -0.495 57.497 58.000 -0.012 0.000 0.913 520 F CB 2.235 41.247 39.000 0.020 0.000 1.170 520 F HN 0.746 nan 8.300 nan 0.000 0.450 521 T N 5.305 119.716 114.554 -0.239 0.000 2.856 521 T HA 0.685 5.034 4.350 -0.002 0.000 0.283 521 T C -0.980 173.628 174.700 -0.153 0.000 1.008 521 T CA -0.582 61.510 62.100 -0.013 0.000 0.997 521 T CB 1.532 70.437 68.868 0.061 0.000 0.992 521 T HN 0.569 nan 8.240 nan 0.000 0.454 522 V N 0.306 120.220 119.914 0.000 0.000 2.876 522 V HA 0.767 4.886 4.120 -0.002 0.000 0.312 522 V C -0.884 175.060 176.094 -0.251 0.000 1.085 522 V CA -1.184 61.042 62.300 -0.122 0.000 0.945 522 V CB 2.086 33.935 31.823 0.043 0.000 1.017 522 V HN 0.804 nan 8.190 nan 0.000 0.428 523 K N 2.360 122.443 120.400 -0.527 0.000 2.358 523 K HA 0.801 5.121 4.320 -0.002 0.000 0.260 523 K C -1.756 174.687 176.600 -0.261 0.000 0.956 523 K CA -0.547 55.437 56.287 -0.505 0.000 0.834 523 K CB 1.929 33.836 32.500 -0.988 0.000 1.102 523 K HN 0.768 nan 8.250 nan 0.000 0.431 524 V N 2.766 122.618 119.914 -0.104 0.000 2.638 524 V HA 0.220 4.339 4.120 -0.002 0.000 0.306 524 V C -0.112 175.972 176.094 -0.016 0.000 1.052 524 V CA -0.853 61.408 62.300 -0.064 0.000 0.885 524 V CB 1.622 33.392 31.823 -0.087 0.000 0.999 524 V HN 0.985 nan 8.190 nan 0.000 0.424 525 S N 3.414 119.096 115.700 -0.030 0.000 3.682 525 S HA -0.189 4.280 4.470 -0.002 0.000 0.354 525 S C 1.467 176.060 174.600 -0.011 0.000 1.034 525 S CA 1.459 59.651 58.200 -0.014 0.000 1.084 525 S CB -1.289 61.907 63.200 -0.006 0.000 0.903 525 S HN 2.379 nan 8.310 nan 0.000 0.470 526 G N -0.103 108.680 108.800 -0.027 0.000 2.189 526 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.267 526 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.267 526 G C -0.001 174.865 174.900 -0.056 0.000 0.975 526 G CA 0.884 45.967 45.100 -0.028 0.000 0.644 526 G HN 0.745 nan 8.290 nan 0.000 0.537 527 R N 0.308 120.762 120.500 -0.077 0.000 2.664 527 R HA 0.582 4.921 4.340 -0.002 0.000 0.286 527 R C -0.418 175.688 176.300 -0.324 0.000 0.967 527 R CA -0.715 55.266 56.100 -0.198 0.000 0.933 527 R CB 1.401 31.577 30.300 -0.206 0.000 1.146 527 R HN 0.368 nan 8.270 nan 0.000 0.468 528 E N 1.640 121.571 120.200 -0.449 0.000 2.204 528 E HA 0.326 4.675 4.350 -0.002 0.000 0.276 528 E C -1.212 175.033 176.600 -0.591 0.000 0.974 528 E CA -0.477 55.709 56.400 -0.356 0.000 0.815 528 E CB 1.507 31.128 29.700 -0.133 0.000 1.119 528 E HN 0.365 nan 8.360 nan 0.000 0.393 529 Y N 1.169 121.483 120.300 0.023 0.000 2.553 529 Y HA 0.449 4.998 4.550 -0.001 0.000 0.347 529 Y C -0.544 175.552 175.900 0.326 0.000 1.019 529 Y CA -1.065 57.101 58.100 0.110 0.000 1.032 529 Y CB 1.435 39.843 38.460 -0.088 0.000 1.284 529 Y HN 0.518 nan 8.280 nan 0.000 0.466 530 W N 0.126 121.682 121.300 0.426 0.000 2.962 530 W HA 0.811 5.470 4.660 -0.001 0.000 0.341 530 W C -1.695 174.789 176.519 -0.058 0.000 1.155 530 W CA -1.159 56.304 57.345 0.197 0.000 1.165 530 W CB 1.557 31.039 29.460 0.035 0.000 1.435 530 W HN 0.583 nan 8.180 nan 0.000 0.546 531 T N 0.777 115.269 114.554 -0.103 0.000 2.900 531 T HA 0.250 4.599 4.350 -0.002 0.000 0.303 531 T C -0.203 174.448 174.700 -0.081 0.000 1.142 531 T CA -0.488 61.304 62.100 -0.513 0.000 1.007 531 T CB 1.042 69.300 68.868 -1.016 0.000 1.156 531 T HN 0.499 nan 8.240 nan 0.000 0.490 532 N N 1.714 120.338 118.700 -0.127 0.000 2.238 532 N HA 0.174 4.913 4.740 -0.002 0.000 0.222 532 N C -0.199 175.119 175.510 -0.321 0.000 1.133 532 N CA -0.506 52.437 53.050 -0.180 0.000 0.854 532 N CB 0.257 38.714 38.487 -0.051 0.000 1.041 532 N HN 0.178 nan 8.380 nan 0.000 0.510 533 R N 0.706 121.066 120.500 -0.233 0.000 2.210 533 R HA 0.131 4.470 4.340 -0.002 0.000 0.338 533 R C 0.059 176.330 176.300 -0.049 0.000 1.062 533 R CA -0.505 55.530 56.100 -0.107 0.000 0.902 533 R CB -0.321 29.934 30.300 -0.075 0.000 1.050 533 R HN 0.363 nan 8.270 nan 0.000 0.461 534 W N 1.883 123.179 121.300 -0.007 0.000 2.350 534 W HA -0.168 4.491 4.660 -0.001 0.000 0.289 534 W C 1.306 177.810 176.519 -0.025 0.000 1.215 534 W CA 0.909 58.252 57.345 -0.003 0.000 1.236 534 W CB -0.548 28.922 29.460 0.017 0.000 1.130 534 W HN 0.560 nan 8.180 nan 0.000 0.541 535 N N 0.568 119.397 118.700 0.215 0.000 2.309 535 N HA -0.114 4.625 4.740 -0.002 0.000 0.182 535 N C 1.592 177.141 175.510 0.064 0.000 1.018 535 N CA 1.166 54.284 53.050 0.113 0.000 0.876 535 N CB -0.805 37.736 38.487 0.090 0.000 0.972 535 N HN 0.146 nan 8.380 nan 0.000 0.434 536 L N 0.584 121.839 121.223 0.053 0.000 2.275 536 L HA -0.120 4.220 4.340 -0.002 0.000 0.215 536 L C 2.167 179.013 176.870 -0.041 0.000 1.119 536 L CA 0.847 55.724 54.840 0.062 0.000 0.790 536 L CB -0.338 41.767 42.059 0.078 0.000 0.919 536 L HN 0.278 nan 8.230 nan 0.000 0.443 537 Q N 0.299 119.988 119.800 -0.185 0.000 2.014 537 Q HA -0.213 4.126 4.340 -0.002 0.000 0.207 537 Q C -0.460 175.327 176.000 -0.356 0.000 0.993 537 Q CA 2.119 57.593 55.803 -0.548 0.000 0.850 537 Q CB -1.135 27.341 28.738 -0.438 0.000 0.916 537 Q HN 0.440 nan 8.270 nan 0.000 0.417 538 P HA -0.144 nan 4.420 nan 0.000 0.219 538 P C 1.282 178.552 177.300 -0.049 0.000 1.150 538 P CA 1.222 64.277 63.100 -0.074 0.000 0.814 538 P CB -0.061 31.615 31.700 -0.039 0.000 0.787 539 L N -0.934 120.263 121.223 -0.044 0.000 2.017 539 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 539 L C 2.879 179.782 176.870 0.056 0.000 1.073 539 L CA 1.308 56.100 54.840 -0.079 0.000 0.745 539 L CB -1.087 40.926 42.059 -0.077 0.000 0.894 539 L HN -0.103 nan 8.230 nan 0.000 0.432 540 L N -0.604 120.736 121.223 0.194 0.000 2.046 540 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 540 L C 2.743 179.781 176.870 0.279 0.000 1.077 540 L CA 1.273 56.317 54.840 0.341 0.000 0.747 540 L CB -0.493 41.824 42.059 0.430 0.000 0.896 540 L HN 0.383 nan 8.230 nan 0.000 0.432 541 Q N -0.264 119.650 119.800 0.190 0.000 2.119 541 Q HA -0.173 4.166 4.340 -0.002 0.000 0.201 541 Q C 2.263 178.340 176.000 0.129 0.000 0.972 541 Q CA 1.802 57.726 55.803 0.203 0.000 0.847 541 Q CB 0.132 28.971 28.738 0.168 0.000 0.903 541 Q HN 0.433 nan 8.270 nan 0.000 0.433 542 S N 0.569 116.310 115.700 0.068 0.000 2.382 542 S HA -0.124 4.345 4.470 -0.002 0.000 0.228 542 S C 1.984 176.616 174.600 0.053 0.000 1.027 542 S CA 0.923 59.142 58.200 0.032 0.000 0.991 542 S CB -0.299 62.882 63.200 -0.030 0.000 0.823 542 S HN 0.563 nan 8.310 nan 0.000 0.469 543 A N 1.489 124.363 122.820 0.091 0.000 1.902 543 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 543 A C 2.142 179.810 177.584 0.139 0.000 1.181 543 A CA 1.803 53.933 52.037 0.155 0.000 0.623 543 A CB -0.713 18.492 19.000 0.342 0.000 0.818 543 A HN 0.592 nan 8.150 nan 0.000 0.443 544 Q N -0.371 119.520 119.800 0.151 0.000 2.046 544 Q HA -0.099 4.240 4.340 -0.002 0.000 0.200 544 Q C 1.998 178.058 176.000 0.101 0.000 0.975 544 Q CA 1.414 57.294 55.803 0.129 0.000 0.836 544 Q CB -0.253 28.581 28.738 0.161 0.000 0.896 544 Q HN 0.647 nan 8.270 nan 0.000 0.428 545 L N 0.590 121.870 121.223 0.094 0.000 2.046 545 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 545 L C 2.616 179.519 176.870 0.056 0.000 1.077 545 L CA 1.812 56.695 54.840 0.072 0.000 0.747 545 L CB -0.578 41.519 42.059 0.063 0.000 0.896 545 L HN 0.467 nan 8.230 nan 0.000 0.432 546 T N -3.629 110.956 114.554 0.052 0.000 3.100 546 T HA 0.189 4.538 4.350 -0.002 0.000 0.253 546 T C 1.299 176.026 174.700 0.045 0.000 1.118 546 T CA 0.377 62.501 62.100 0.041 0.000 1.058 546 T CB 0.251 69.137 68.868 0.030 0.000 0.953 546 T HN 0.474 nan 8.240 nan 0.000 0.515 547 G N 1.923 110.756 108.800 0.057 0.000 2.256 547 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.272 547 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.272 547 G C -0.070 174.863 174.900 0.055 0.000 1.076 547 G CA 0.137 45.268 45.100 0.052 0.000 0.882 547 G HN 0.587 nan 8.290 nan 0.000 0.497 548 M N 0.201 119.847 119.600 0.077 0.000 2.247 548 M HA 0.354 4.833 4.480 -0.002 0.000 0.326 548 M C 0.739 177.085 176.300 0.076 0.000 1.134 548 M CA 0.190 55.544 55.300 0.090 0.000 1.136 548 M CB 0.721 33.412 32.600 0.151 0.000 1.454 548 M HN 0.110 nan 8.290 nan 0.000 0.467 549 T N 2.367 116.954 114.554 0.056 0.000 2.771 549 T HA 0.468 4.817 4.350 -0.002 0.000 0.291 549 T C -0.316 174.379 174.700 -0.009 0.000 0.954 549 T CA -0.732 61.376 62.100 0.013 0.000 1.045 549 T CB 0.434 69.301 68.868 -0.002 0.000 0.917 549 T HN 0.530 nan 8.240 nan 0.000 0.484 550 V N 1.517 121.388 119.914 -0.071 0.000 2.815 550 V HA 0.847 4.966 4.120 -0.002 0.000 0.314 550 V C -0.224 175.725 176.094 -0.241 0.000 1.064 550 V CA -0.707 61.474 62.300 -0.198 0.000 0.952 550 V CB 2.087 33.760 31.823 -0.249 0.000 1.020 550 V HN 0.742 nan 8.190 nan 0.000 0.439 551 T N 5.957 120.322 114.554 -0.315 0.000 2.833 551 T HA 0.551 4.900 4.350 -0.002 0.000 0.297 551 T C -0.310 174.153 174.700 -0.396 0.000 1.015 551 T CA -0.207 61.717 62.100 -0.294 0.000 0.963 551 T CB 0.676 69.415 68.868 -0.214 0.000 0.955 551 T HN 0.592 nan 8.240 nan 0.000 0.449 552 I N 4.686 124.955 120.570 -0.501 0.000 2.396 552 I HA 0.326 4.495 4.170 -0.002 0.000 0.289 552 I C 0.252 176.066 176.117 -0.505 0.000 1.056 552 I CA -0.421 60.455 61.300 -0.707 0.000 1.365 552 I CB 0.187 37.495 38.000 -1.154 0.000 1.407 552 I HN 0.582 nan 8.210 nan 0.000 0.509 553 I N 5.433 125.793 120.570 -0.350 0.000 2.406 553 I HA 0.456 4.625 4.170 -0.002 0.000 0.290 553 I C 0.262 176.295 176.117 -0.140 0.000 0.999 553 I CA -0.093 61.081 61.300 -0.210 0.000 1.124 553 I CB 1.886 39.803 38.000 -0.139 0.000 1.289 553 I HN 0.605 nan 8.210 nan 0.000 0.441 554 S N 3.461 119.087 115.700 -0.124 0.000 2.661 554 S HA 0.353 4.822 4.470 -0.002 0.000 0.268 554 S C -0.034 174.537 174.600 -0.049 0.000 1.162 554 S CA -0.663 57.495 58.200 -0.069 0.000 0.817 554 S CB 1.487 64.651 63.200 -0.060 0.000 1.141 554 S HN 0.724 nan 8.310 nan 0.000 0.477 555 N N -0.160 118.523 118.700 -0.028 0.000 2.368 555 N HA 0.066 4.805 4.740 -0.002 0.000 0.176 555 N C -0.155 175.355 175.510 -0.000 0.000 1.021 555 N CA 0.896 53.937 53.050 -0.015 0.000 0.888 555 N CB 0.229 38.710 38.487 -0.010 0.000 0.995 555 N HN 0.682 nan 8.380 nan 0.000 0.437 556 T N -1.867 112.695 114.554 0.014 0.000 2.772 556 T HA 0.358 4.707 4.350 -0.002 0.000 0.288 556 T C 0.232 174.979 174.700 0.078 0.000 0.994 556 T CA -0.812 61.312 62.100 0.040 0.000 0.951 556 T CB 1.209 70.106 68.868 0.049 0.000 0.933 556 T HN 0.032 nan 8.240 nan 0.000 0.447 557 c N 3.121 121.770 118.600 0.083 0.000 2.855 557 c HA 0.341 4.910 4.570 -0.002 0.000 0.279 557 c C 1.509 175.721 174.090 0.205 0.000 1.270 557 c CA -0.525 55.901 56.329 0.162 0.000 1.702 557 c CB -1.877 40.675 42.510 0.071 0.000 1.949 557 c HN 1.003 nan 8.230 nan 0.000 0.618 558 S N 0.590 116.353 115.700 0.105 0.000 2.564 558 S HA 0.273 4.742 4.470 -0.002 0.000 0.278 558 S C 0.124 174.676 174.600 -0.080 0.000 1.333 558 S CA -0.104 58.111 58.200 0.025 0.000 1.048 558 S CB 0.827 64.038 63.200 0.018 0.000 0.900 558 S HN 0.407 nan 8.310 nan 0.000 0.505 559 S N 1.909 117.503 115.700 -0.177 0.000 2.573 559 S HA 0.389 4.858 4.470 -0.002 0.000 0.297 559 S C 1.551 176.041 174.600 -0.184 0.000 1.280 559 S CA 0.843 58.844 58.200 -0.332 0.000 1.061 559 S CB -0.842 62.233 63.200 -0.209 0.000 0.812 559 S HN 2.255 nan 8.310 nan 0.000 0.500 560 G N 3.222 111.910 108.800 -0.185 0.000 2.175 560 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.244 560 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.244 560 G C 0.186 175.237 174.900 0.252 0.000 0.982 560 G CA 0.204 45.344 45.100 0.067 0.000 0.641 560 G HN 0.918 nan 8.290 nan 0.000 0.527 561 S N 0.120 115.888 115.700 0.113 0.000 2.632 561 S HA 0.647 5.116 4.470 -0.002 0.000 0.271 561 S C 0.901 175.434 174.600 -0.112 0.000 1.260 561 S CA 0.096 58.386 58.200 0.151 0.000 1.010 561 S CB 1.574 64.865 63.200 0.152 0.000 0.965 561 S HN 1.220 nan 8.310 nan 0.000 0.534 562 G N 0.405 108.947 108.800 -0.431 0.000 2.476 562 G HA2 0.640 4.599 3.960 -0.002 0.000 0.286 562 G HA3 0.640 4.599 3.960 -0.002 0.000 0.286 562 G C -0.892 173.748 174.900 -0.434 0.000 1.177 562 G CA -0.578 43.793 45.100 -1.215 0.000 0.870 562 G HN 0.597 nan 8.290 nan 0.000 0.528 563 F N -1.756 117.837 119.950 -0.594 0.000 2.668 563 F HA 0.716 5.242 4.527 -0.002 0.000 0.309 563 F C -0.079 175.564 175.800 -0.262 0.000 1.117 563 F CA -1.036 56.762 58.000 -0.338 0.000 0.951 563 F CB 1.842 40.662 39.000 -0.299 0.000 1.323 563 F HN 0.711 nan 8.300 nan 0.000 0.451 564 A N 1.367 124.087 122.820 -0.167 0.000 2.596 564 A HA 0.448 4.767 4.320 -0.002 0.000 0.276 564 A C -0.607 176.973 177.584 -0.008 0.000 0.962 564 A CA -0.051 51.867 52.037 -0.199 0.000 1.010 564 A CB -0.180 18.719 19.000 -0.168 0.000 1.220 564 A HN 0.789 nan 8.150 nan 0.000 0.549 565 E N -0.193 120.081 120.200 0.123 0.000 2.290 565 E HA 0.567 4.916 4.350 -0.002 0.000 0.274 565 E C -1.977 174.647 176.600 0.040 0.000 0.889 565 E CA -0.448 55.988 56.400 0.061 0.000 0.760 565 E CB 2.602 32.304 29.700 0.002 0.000 1.206 565 E HN 0.332 nan 8.360 nan 0.000 0.419 566 V N 3.652 123.534 119.914 -0.053 0.000 2.969 566 V HA 0.385 4.504 4.120 -0.002 0.000 0.304 566 V C -1.822 174.033 176.094 -0.397 0.000 1.192 566 V CA -0.442 61.695 62.300 -0.271 0.000 0.962 566 V CB 2.062 33.688 31.823 -0.328 0.000 1.045 566 V HN 0.787 nan 8.190 nan 0.000 0.428 567 Q N 4.247 123.790 119.800 -0.428 0.000 2.322 567 Q HA 0.602 4.941 4.340 -0.002 0.000 0.265 567 Q C -1.887 173.886 176.000 -0.377 0.000 0.985 567 Q CA -0.590 55.034 55.803 -0.298 0.000 0.849 567 Q CB 1.590 30.243 28.738 -0.143 0.000 1.274 567 Q HN 0.710 nan 8.270 nan 0.000 0.449 568 F N 3.120 123.061 119.950 -0.014 0.000 2.404 568 F HA 0.459 4.985 4.527 -0.001 0.000 0.354 568 F C 0.456 176.250 175.800 -0.010 0.000 1.122 568 F CA -0.626 57.368 58.000 -0.009 0.000 1.080 568 F CB 1.001 40.003 39.000 0.003 0.000 1.131 568 F HN 0.452 nan 8.300 nan 0.000 0.471 569 N N 0.000 118.785 118.700 0.141 0.000 1.763 569 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 569 N CA 0.000 53.098 53.050 0.080 0.000 0.885 569 N CB 0.000 38.506 38.487 0.032 0.000 1.341 569 N HN 0.000 nan 8.380 nan 0.000 0.667