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 3kbh_1_F DATA FIRST_RESID 482 DATA SEQUENCE HTDINFTATA SFGGSCYVCK PHQVNISLNG NTSVcVRTSH FSIRYIYNRV DATA SEQUENCE KSGSPGDSSW HIYLKSGTcP FSFXXXXXXX XXXXIcFSTV EVPGScNFPL DATA SEQUENCE EATWHYTSYT IVGALYVTWS E 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 482 H HA 0.000 nan 4.556 nan 0.000 0.296 482 H C 0.000 175.320 175.328 -0.013 0.000 0.993 482 H CA 0.000 56.000 56.048 -0.081 0.000 1.023 482 H CB 0.000 29.669 29.762 -0.154 0.000 1.292 483 T N 1.232 115.805 114.554 0.033 0.000 2.833 483 T HA 0.358 4.708 4.350 0.000 0.000 0.297 483 T C -1.033 173.720 174.700 0.089 0.000 1.015 483 T CA -0.328 61.772 62.100 0.000 0.000 0.963 483 T CB 0.013 68.946 68.868 0.109 0.000 0.955 483 T HN 0.617 nan 8.240 nan 0.000 0.449 484 D N 3.875 124.220 120.400 -0.091 0.000 2.348 484 D HA 0.537 5.177 4.640 0.000 0.000 0.249 484 D C -0.188 176.083 176.300 -0.048 0.000 1.110 484 D CA -0.694 53.299 54.000 -0.012 0.000 0.967 484 D CB 0.851 41.629 40.800 -0.036 0.000 1.139 484 D HN 0.568 nan 8.370 nan 0.000 0.466 485 I N 0.903 121.410 120.570 -0.104 0.000 2.560 485 I HA 0.166 4.336 4.170 0.000 0.000 0.278 485 I C -1.127 174.929 176.117 -0.101 0.000 1.089 485 I CA -1.103 60.115 61.300 -0.136 0.000 1.086 485 I CB 1.114 38.937 38.000 -0.294 0.000 1.202 485 I HN 0.210 nan 8.210 nan 0.000 0.471 486 N N 5.537 124.215 118.700 -0.036 0.000 2.427 486 N HA 0.059 4.799 4.740 0.000 0.000 0.269 486 N C -0.653 174.903 175.510 0.078 0.000 1.235 486 N CA 0.067 53.120 53.050 0.005 0.000 0.934 486 N CB 0.224 38.701 38.487 -0.017 0.000 1.121 486 N HN 0.436 nan 8.380 nan 0.000 0.480 487 F N 2.930 122.872 119.950 -0.013 0.000 2.309 487 F HA 0.320 4.847 4.527 0.000 0.000 0.366 487 F C -0.050 175.838 175.800 0.147 0.000 1.104 487 F CA -1.039 56.997 58.000 0.061 0.000 1.179 487 F CB -0.151 38.901 39.000 0.087 0.000 1.437 487 F HN 0.294 nan 8.300 nan 0.000 0.528 488 T N 2.743 117.133 114.554 -0.273 0.000 2.875 488 T HA 0.778 5.128 4.350 0.000 0.000 0.284 488 T C -0.239 174.254 174.700 -0.346 0.000 0.995 488 T CA -0.664 61.260 62.100 -0.294 0.000 1.060 488 T CB 1.678 70.455 68.868 -0.151 0.000 0.967 488 T HN 0.812 nan 8.240 nan 0.000 0.476 489 A N 2.767 125.460 122.820 -0.212 0.000 2.360 489 A HA 0.622 4.942 4.320 0.000 0.000 0.309 489 A C 0.192 177.778 177.584 0.003 0.000 1.311 489 A CA -0.802 51.199 52.037 -0.060 0.000 0.805 489 A CB 0.448 19.518 19.000 0.117 0.000 1.144 489 A HN 0.806 nan 8.150 nan 0.000 0.486 490 T N 2.008 116.519 114.554 -0.071 0.000 2.799 490 T HA 0.656 5.006 4.350 0.000 0.000 0.286 490 T C 0.167 174.777 174.700 -0.149 0.000 0.973 490 T CA 0.115 62.145 62.100 -0.118 0.000 1.035 490 T CB 1.426 70.213 68.868 -0.134 0.000 0.932 490 T HN 1.051 nan 8.240 nan 0.000 0.469 491 A N 2.690 125.376 122.820 -0.224 0.000 2.365 491 A HA 0.825 5.145 4.320 0.000 0.000 0.318 491 A C 0.138 177.254 177.584 -0.781 0.000 1.091 491 A CA -0.841 50.928 52.037 -0.447 0.000 0.763 491 A CB 1.230 20.005 19.000 -0.376 0.000 1.248 491 A HN 0.834 nan 8.150 nan 0.000 0.442 492 S N 0.120 115.278 115.700 -0.903 0.000 2.704 492 S HA 0.919 5.389 4.470 0.000 0.000 0.305 492 S C -0.849 172.951 174.600 -1.333 0.000 1.107 492 S CA -0.546 57.082 58.200 -0.953 0.000 0.993 492 S CB 0.890 63.780 63.200 -0.518 0.000 1.110 492 S HN 0.535 nan 8.310 nan 0.000 0.534 493 F N -0.649 119.142 119.950 -0.266 0.000 2.561 493 F HA 0.740 5.267 4.527 0.000 0.000 0.313 493 F C 0.640 176.296 175.800 -0.240 0.000 1.126 493 F CA -0.228 57.514 58.000 -0.430 0.000 0.918 493 F CB 2.168 40.735 39.000 -0.722 0.000 1.199 493 F HN 1.133 nan 8.300 nan 0.000 0.444 494 G N 1.297 110.055 108.800 -0.071 0.000 2.599 494 G HA2 0.335 4.295 3.960 0.000 0.000 0.440 494 G HA3 0.335 4.295 3.960 0.000 0.000 0.440 494 G C -0.081 174.810 174.900 -0.014 0.000 1.018 494 G CA -0.507 44.610 45.100 0.027 0.000 1.311 494 G HN 1.172 nan 8.290 nan 0.000 0.604 495 G N 0.822 109.493 108.800 -0.216 0.000 3.286 495 G HA2 0.612 4.572 3.960 0.000 0.000 0.173 495 G HA3 0.612 4.572 3.960 0.000 0.000 0.173 495 G C 1.868 176.686 174.900 -0.136 0.000 1.704 495 G CA 0.995 45.864 45.100 -0.385 0.000 1.041 495 G HN 1.754 nan 8.290 nan 0.000 0.561 496 S N -2.065 113.567 115.700 -0.114 0.000 2.447 496 S HA -0.042 4.428 4.470 0.000 0.000 0.233 496 S C 0.907 175.500 174.600 -0.011 0.000 1.006 496 S CA 0.846 59.018 58.200 -0.046 0.000 0.957 496 S CB -0.740 62.436 63.200 -0.040 0.000 0.773 496 S HN 1.091 nan 8.310 nan 0.000 0.507 497 C N 1.074 120.375 119.300 0.001 0.000 2.607 497 C HA 0.646 5.106 4.460 0.000 0.000 0.350 497 C C -0.881 174.178 174.990 0.115 0.000 1.101 497 C CA -1.431 57.615 59.018 0.047 0.000 1.282 497 C CB 0.012 27.773 27.740 0.035 0.000 1.825 497 C HN 0.477 nan 8.230 nan 0.000 0.460 498 Y N 5.724 126.024 120.300 -0.000 0.000 2.346 498 Y HA 0.526 5.077 4.550 0.000 0.000 0.330 498 Y C 0.992 176.902 175.900 0.015 0.000 1.178 498 Y CA 1.427 59.569 58.100 0.071 0.000 1.331 498 Y CB 0.936 39.402 38.460 0.009 0.000 1.253 498 Y HN 0.981 nan 8.280 nan 0.000 0.529 499 V N 2.503 122.770 119.914 0.588 0.000 0.387 499 V HA -0.466 3.654 4.120 0.000 0.000 0.092 499 V C 2.054 178.312 176.094 0.274 0.000 2.735 499 V CA 1.277 63.656 62.300 0.132 0.000 3.811 499 V CB -1.802 29.771 31.823 -0.417 0.000 1.065 499 V HN 0.910 nan 8.190 nan 0.000 1.122 500 C N 1.135 120.586 119.300 0.252 0.000 2.413 500 C HA 0.028 4.488 4.460 0.000 0.000 0.278 500 C C 1.162 176.345 174.990 0.322 0.000 1.224 500 C CA 2.071 61.214 59.018 0.207 0.000 1.732 500 C CB -1.040 26.775 27.740 0.125 0.000 2.050 500 C HN 0.807 nan 8.230 nan 0.000 0.463 501 K N -0.340 120.275 120.400 0.358 0.000 2.551 501 K HA 0.473 4.793 4.320 0.000 0.000 0.269 501 K C -3.304 173.275 176.600 -0.036 0.000 0.949 501 K CA -1.401 55.040 56.287 0.256 0.000 0.849 501 K CB 1.085 33.638 32.500 0.089 0.000 1.411 501 K HN -0.176 nan 8.250 nan 0.000 0.432 502 P HA -0.077 nan 4.420 nan 0.000 0.270 502 P C -0.006 177.105 177.300 -0.316 0.000 1.223 502 P CA -0.038 62.671 63.100 -0.653 0.000 0.785 502 P CB 0.455 31.707 31.700 -0.746 0.000 0.923 503 H N 1.467 120.287 119.070 -0.417 0.000 2.253 503 H HA -0.097 4.459 4.556 0.000 0.000 0.296 503 H C 0.546 175.726 175.328 -0.246 0.000 1.067 503 H CA 1.736 57.622 56.048 -0.270 0.000 1.245 503 H CB 0.244 29.849 29.762 -0.261 0.000 1.364 503 H HN 0.501 nan 8.280 nan 0.000 0.494 504 Q N 0.105 119.851 119.800 -0.090 0.000 2.458 504 Q HA 0.491 4.832 4.340 0.000 0.000 0.282 504 Q C -1.769 174.087 176.000 -0.240 0.000 1.106 504 Q CA -0.843 54.876 55.803 -0.140 0.000 0.814 504 Q CB 2.457 31.097 28.738 -0.163 0.000 1.425 504 Q HN 0.174 nan 8.270 nan 0.000 0.437 505 V N 3.031 122.847 119.914 -0.163 0.000 2.610 505 V HA 0.371 4.491 4.120 0.000 0.000 0.288 505 V C -1.943 174.099 176.094 -0.087 0.000 1.055 505 V CA -0.713 61.497 62.300 -0.149 0.000 0.902 505 V CB 1.633 33.374 31.823 -0.138 0.000 1.030 505 V HN 0.825 nan 8.190 nan 0.000 0.448 506 N N 6.457 125.102 118.700 -0.091 0.000 2.442 506 N HA 0.529 5.269 4.740 0.000 0.000 0.265 506 N C -0.508 174.978 175.510 -0.041 0.000 1.138 506 N CA 0.170 53.185 53.050 -0.058 0.000 0.956 506 N CB 1.157 39.603 38.487 -0.068 0.000 1.067 506 N HN 0.712 nan 8.380 nan 0.000 0.474 507 I N 0.328 120.898 120.570 0.001 0.000 2.412 507 I HA 0.398 4.568 4.170 0.000 0.000 0.296 507 I C 0.380 176.539 176.117 0.071 0.000 0.987 507 I CA -0.478 60.838 61.300 0.027 0.000 1.180 507 I CB 1.663 39.739 38.000 0.125 0.000 1.340 507 I HN 0.267 nan 8.210 nan 0.000 0.455 508 S N 5.873 121.614 115.700 0.068 0.000 2.543 508 S HA 0.572 5.042 4.470 0.000 0.000 0.271 508 S C -1.500 173.219 174.600 0.198 0.000 1.148 508 S CA -0.547 57.714 58.200 0.101 0.000 0.914 508 S CB 1.158 64.370 63.200 0.020 0.000 1.096 508 S HN 0.370 nan 8.310 nan 0.000 0.471 509 L N 4.731 126.074 121.223 0.199 0.000 2.283 509 L HA 0.493 4.833 4.340 0.000 0.000 0.281 509 L C 0.316 177.244 176.870 0.097 0.000 1.033 509 L CA 0.303 55.256 54.840 0.189 0.000 0.848 509 L CB -0.485 41.685 42.059 0.184 0.000 1.226 509 L HN 0.966 nan 8.230 nan 0.000 0.429 510 N N 3.441 122.179 118.700 0.064 0.000 2.686 510 N HA -0.245 4.495 4.740 0.000 0.000 0.261 510 N C 1.270 176.795 175.510 0.025 0.000 1.001 510 N CA 0.677 53.744 53.050 0.028 0.000 0.764 510 N CB -0.529 37.970 38.487 0.019 0.000 0.898 510 N HN 1.034 nan 8.380 nan 0.000 0.544 511 G N -0.896 107.916 108.800 0.021 0.000 2.550 511 G HA2 -0.411 3.549 3.960 0.000 0.000 0.233 511 G HA3 -0.411 3.549 3.960 0.000 0.000 0.233 511 G C 0.198 175.112 174.900 0.023 0.000 1.170 511 G CA 0.812 45.919 45.100 0.011 0.000 0.693 511 G HN 0.641 nan 8.290 nan 0.000 0.512 512 N N -0.346 118.375 118.700 0.036 0.000 2.538 512 N HA 0.531 5.271 4.740 0.000 0.000 0.292 512 N C 1.315 176.864 175.510 0.064 0.000 1.262 512 N CA 0.079 53.153 53.050 0.040 0.000 0.976 512 N CB 0.570 39.078 38.487 0.034 0.000 1.161 512 N HN 0.339 nan 8.380 nan 0.000 0.598 513 T N -3.429 111.162 114.554 0.061 0.000 3.060 513 T HA 0.161 4.511 4.350 0.000 0.000 0.249 513 T C 0.121 174.879 174.700 0.097 0.000 1.079 513 T CA -0.160 61.987 62.100 0.078 0.000 1.013 513 T CB -0.348 68.551 68.868 0.051 0.000 0.975 513 T HN 0.490 nan 8.240 nan 0.000 0.518 514 S N -0.627 115.129 115.700 0.095 0.000 2.547 514 S HA 0.679 5.149 4.470 0.000 0.000 0.270 514 S C -1.639 173.034 174.600 0.123 0.000 1.150 514 S CA -0.815 57.454 58.200 0.115 0.000 0.850 514 S CB 2.025 65.270 63.200 0.075 0.000 1.118 514 S HN 0.217 nan 8.310 nan 0.000 0.461 515 V N 1.206 121.226 119.914 0.177 0.000 2.612 515 V HA 0.506 4.626 4.120 0.000 0.000 0.301 515 V C -1.000 175.223 176.094 0.215 0.000 1.059 515 V CA -0.427 61.980 62.300 0.177 0.000 0.886 515 V CB 1.168 33.091 31.823 0.166 0.000 1.007 515 V HN 1.263 nan 8.190 nan 0.000 0.426 516 c N 5.994 124.677 118.600 0.137 0.000 2.295 516 c HA 0.603 5.173 4.570 0.000 0.000 0.331 516 c C 0.346 174.509 174.090 0.122 0.000 1.280 516 c CA -0.879 55.515 56.329 0.109 0.000 1.746 516 c CB 1.050 43.591 42.510 0.052 0.000 2.328 516 c HN 0.650 nan 8.230 nan 0.000 0.521 517 V N 5.384 125.382 119.914 0.141 0.000 2.614 517 V HA 0.258 4.378 4.120 0.000 0.000 0.291 517 V C 0.937 177.064 176.094 0.055 0.000 1.049 517 V CA 0.250 62.635 62.300 0.142 0.000 1.038 517 V CB 0.753 32.687 31.823 0.186 0.000 0.980 517 V HN 0.902 nan 8.190 nan 0.000 0.481 518 R N 1.300 121.829 120.500 0.048 0.000 2.509 518 R HA 0.165 4.505 4.340 0.000 0.000 0.297 518 R C 0.473 176.773 176.300 0.001 0.000 0.951 518 R CA 0.104 56.215 56.100 0.018 0.000 1.103 518 R CB 1.005 31.318 30.300 0.022 0.000 1.283 518 R HN 0.698 nan 8.270 nan 0.000 0.534 519 T N -0.295 114.258 114.554 -0.001 0.000 2.991 519 T HA 0.249 4.599 4.350 0.000 0.000 0.347 519 T C -0.398 174.253 174.700 -0.081 0.000 1.122 519 T CA -0.305 61.776 62.100 -0.030 0.000 1.062 519 T CB 1.116 69.974 68.868 -0.016 0.000 1.043 519 T HN -0.041 nan 8.240 nan 0.000 0.491 520 S N 4.941 120.592 115.700 -0.081 0.000 2.558 520 S HA 0.198 4.668 4.470 0.000 0.000 0.291 520 S C 0.085 174.640 174.600 -0.075 0.000 1.306 520 S CA 0.497 58.646 58.200 -0.085 0.000 1.056 520 S CB -0.312 62.867 63.200 -0.035 0.000 0.836 520 S HN 1.201 nan 8.310 nan 0.000 0.504 521 H N 1.229 120.196 119.070 -0.172 0.000 3.560 521 H HA -0.196 4.361 4.556 0.000 0.000 0.252 521 H C -0.823 174.510 175.328 0.007 0.000 0.639 521 H CA 1.092 57.050 56.048 -0.149 0.000 0.748 521 H CB -1.857 27.834 29.762 -0.118 0.000 1.285 521 H HN 0.525 nan 8.280 nan 0.000 0.282 522 F N -0.183 119.761 119.950 -0.010 0.000 3.168 522 F HA 0.873 5.400 4.527 0.000 0.000 0.330 522 F C -1.032 174.785 175.800 0.029 0.000 1.220 522 F CA -1.450 56.612 58.000 0.103 0.000 0.960 522 F CB 0.713 39.793 39.000 0.134 0.000 1.501 522 F HN 0.683 nan 8.300 nan 0.000 0.521 523 S N 1.437 117.167 115.700 0.050 0.000 2.562 523 S HA 0.630 5.100 4.470 0.000 0.000 0.274 523 S C -1.695 172.639 174.600 -0.443 0.000 1.160 523 S CA -0.483 57.601 58.200 -0.192 0.000 0.933 523 S CB 1.895 65.137 63.200 0.069 0.000 1.100 523 S HN 0.748 nan 8.310 nan 0.000 0.468 524 I N 4.047 124.269 120.570 -0.581 0.000 2.545 524 I HA 0.626 4.796 4.170 0.000 0.000 0.292 524 I C -0.895 175.053 176.117 -0.282 0.000 1.040 524 I CA -0.753 60.210 61.300 -0.561 0.000 1.068 524 I CB 1.620 39.048 38.000 -0.953 0.000 1.251 524 I HN 0.888 nan 8.210 nan 0.000 0.424 525 R N 5.881 126.332 120.500 -0.082 0.000 2.771 525 R HA 0.372 4.712 4.340 0.000 0.000 0.274 525 R C -2.179 174.326 176.300 0.342 0.000 0.987 525 R CA -0.769 55.413 56.100 0.138 0.000 0.908 525 R CB 1.849 32.189 30.300 0.068 0.000 1.213 525 R HN 0.531 nan 8.270 nan 0.000 0.468 526 Y N 3.553 124.057 120.300 0.340 0.000 2.434 526 Y HA 0.444 4.994 4.550 0.000 0.000 0.341 526 Y C -0.976 174.996 175.900 0.121 0.000 0.965 526 Y CA -1.165 57.112 58.100 0.296 0.000 1.205 526 Y CB 0.607 39.244 38.460 0.295 0.000 1.121 526 Y HN 0.567 nan 8.280 nan 0.000 0.507 527 I N 7.415 127.749 120.570 -0.393 0.000 2.396 527 I HA 0.163 4.333 4.170 0.000 0.000 0.292 527 I C -1.061 174.642 176.117 -0.689 0.000 0.999 527 I CA -0.851 60.169 61.300 -0.466 0.000 1.310 527 I CB 0.803 38.672 38.000 -0.219 0.000 1.404 527 I HN 0.574 nan 8.210 nan 0.000 0.496 528 Y N 6.535 126.437 120.300 -0.664 0.000 2.328 528 Y HA 0.489 5.039 4.550 0.000 0.000 0.336 528 Y C -1.014 174.790 175.900 -0.160 0.000 0.960 528 Y CA -1.346 56.524 58.100 -0.384 0.000 1.134 528 Y CB 0.946 39.270 38.460 -0.225 0.000 1.166 528 Y HN 0.471 nan 8.280 nan 0.000 0.464 529 N N 6.201 124.645 118.700 -0.426 0.000 2.524 529 N HA 0.349 5.089 4.740 0.000 0.000 0.261 529 N C -1.108 174.139 175.510 -0.437 0.000 0.998 529 N CA -0.568 52.238 53.050 -0.406 0.000 0.915 529 N CB 1.278 39.632 38.487 -0.221 0.000 1.187 529 N HN 0.607 nan 8.380 nan 0.000 0.507 530 R N 0.783 121.032 120.500 -0.419 0.000 2.254 530 R HA 0.343 4.683 4.340 0.000 0.000 0.318 530 R C -0.110 176.164 176.300 -0.044 0.000 1.031 530 R CA -0.737 55.286 56.100 -0.128 0.000 0.905 530 R CB 0.976 31.300 30.300 0.039 0.000 1.050 530 R HN 0.244 nan 8.270 nan 0.000 0.456 531 V N 1.683 121.563 119.914 -0.056 0.000 2.488 531 V HA 0.155 4.275 4.120 0.000 0.000 0.277 531 V C 0.566 176.699 176.094 0.063 0.000 1.046 531 V CA -1.076 61.197 62.300 -0.045 0.000 0.986 531 V CB 0.516 32.264 31.823 -0.123 0.000 0.989 531 V HN 0.564 nan 8.190 nan 0.000 0.475 532 K N 3.464 123.891 120.400 0.046 0.000 2.543 532 K HA -0.051 4.269 4.320 0.000 0.000 0.279 532 K C 1.225 177.886 176.600 0.102 0.000 1.001 532 K CA 0.986 57.317 56.287 0.073 0.000 1.088 532 K CB 0.467 32.989 32.500 0.036 0.000 0.863 532 K HN 1.061 nan 8.250 nan 0.000 0.488 533 S N 1.534 117.329 115.700 0.157 0.000 2.613 533 S HA 0.165 4.635 4.470 0.000 0.000 0.235 533 S C 1.230 175.915 174.600 0.142 0.000 1.073 533 S CA 0.666 58.975 58.200 0.181 0.000 0.899 533 S CB 0.620 64.010 63.200 0.316 0.000 0.818 533 S HN 0.865 nan 8.310 nan 0.000 0.484 534 G N 1.006 109.878 108.800 0.121 0.000 2.421 534 G HA2 -0.069 3.891 3.960 0.000 0.000 0.188 534 G HA3 -0.069 3.891 3.960 0.000 0.000 0.188 534 G C 0.076 175.019 174.900 0.071 0.000 1.001 534 G CA 0.128 45.276 45.100 0.081 0.000 0.693 534 G HN 1.495 nan 8.290 nan 0.000 0.479 535 S N 0.091 115.849 115.700 0.097 0.000 2.532 535 S HA 0.738 5.208 4.470 0.000 0.000 0.301 535 S C -2.103 172.536 174.600 0.065 0.000 1.083 535 S CA -1.186 57.045 58.200 0.053 0.000 1.025 535 S CB 2.826 66.024 63.200 -0.003 0.000 1.056 535 S HN -0.053 nan 8.310 nan 0.000 0.494 536 P HA 0.167 nan 4.420 nan 0.000 0.251 536 P C 1.284 178.628 177.300 0.073 0.000 1.251 536 P CA 0.372 63.499 63.100 0.046 0.000 0.763 536 P CB -0.560 31.155 31.700 0.024 0.000 1.067 537 G N -0.191 108.661 108.800 0.088 0.000 2.394 537 G HA2 -0.110 3.850 3.960 0.000 0.000 0.215 537 G HA3 -0.110 3.850 3.960 0.000 0.000 0.215 537 G C 0.387 175.503 174.900 0.360 0.000 1.165 537 G CA 0.103 45.322 45.100 0.198 0.000 0.784 537 G HN 0.222 nan 8.290 nan 0.000 0.535 538 D N 0.045 120.581 120.400 0.226 0.000 2.390 538 D HA 0.242 4.882 4.640 0.000 0.000 0.236 538 D C 1.449 177.769 176.300 0.034 0.000 1.189 538 D CA 1.376 55.369 54.000 -0.011 0.000 0.887 538 D CB 0.976 41.761 40.800 -0.024 0.000 1.198 538 D HN 0.443 nan 8.370 nan 0.000 0.444 539 S N -1.333 114.365 115.700 -0.003 0.000 2.261 539 S HA -0.238 4.232 4.470 0.000 0.000 0.247 539 S C 1.048 175.601 174.600 -0.078 0.000 1.195 539 S CA 1.151 59.365 58.200 0.024 0.000 1.464 539 S CB -1.803 61.432 63.200 0.059 0.000 1.835 539 S HN 0.334 nan 8.310 nan 0.000 0.598 540 S N -0.464 115.121 115.700 -0.191 0.000 2.539 540 S HA 0.335 4.805 4.470 0.000 0.000 0.221 540 S C -0.129 173.905 174.600 -0.944 0.000 0.987 540 S CA -0.274 57.613 58.200 -0.521 0.000 0.929 540 S CB -0.131 62.761 63.200 -0.512 0.000 0.832 540 S HN 0.622 nan 8.310 nan 0.000 0.492 541 W N 2.709 123.675 121.300 -0.556 0.000 2.316 541 W HA 0.406 5.066 4.660 0.000 0.000 0.308 541 W C -0.375 175.928 176.519 -0.359 0.000 1.106 541 W CA -0.456 56.678 57.345 -0.353 0.000 1.262 541 W CB 0.481 29.708 29.460 -0.389 0.000 1.233 541 W HN 0.239 nan 8.180 nan 0.000 0.447 542 H N 4.195 123.453 119.070 0.313 0.000 2.547 542 H HA 0.509 5.065 4.556 0.000 0.000 0.342 542 H C -0.467 174.807 175.328 -0.090 0.000 1.048 542 H CA -0.771 55.362 56.048 0.141 0.000 1.204 542 H CB 1.517 31.327 29.762 0.080 0.000 1.493 542 H HN 0.178 nan 8.280 nan 0.000 0.511 543 I N 4.548 124.835 120.570 -0.471 0.000 2.389 543 I HA 0.282 4.452 4.170 0.000 0.000 0.288 543 I C -1.031 174.816 176.117 -0.450 0.000 0.999 543 I CA -0.930 59.994 61.300 -0.626 0.000 1.129 543 I CB 0.644 38.279 38.000 -0.608 0.000 1.288 543 I HN 0.578 nan 8.210 nan 0.000 0.444 544 Y N 5.714 125.943 120.300 -0.119 0.000 2.669 544 Y HA 0.804 5.354 4.550 0.000 0.000 0.335 544 Y C -1.146 174.617 175.900 -0.230 0.000 1.116 544 Y CA -1.811 56.234 58.100 -0.091 0.000 1.081 544 Y CB 1.057 39.512 38.460 -0.008 0.000 1.297 544 Y HN 0.374 nan 8.280 nan 0.000 0.484 545 L N 0.289 121.479 121.223 -0.056 0.000 2.341 545 L HA 0.721 5.061 4.340 0.000 0.000 0.278 545 L C -0.728 176.195 176.870 0.087 0.000 1.005 545 L CA -1.113 53.685 54.840 -0.070 0.000 0.818 545 L CB 2.031 43.927 42.059 -0.272 0.000 1.259 545 L HN 0.687 nan 8.230 nan 0.000 0.418 546 K N 1.629 122.124 120.400 0.158 0.000 2.143 546 K HA 0.277 4.597 4.320 0.000 0.000 0.239 546 K C 0.622 177.278 176.600 0.093 0.000 1.048 546 K CA -0.208 56.147 56.287 0.113 0.000 0.867 546 K CB 0.500 33.059 32.500 0.097 0.000 1.088 546 K HN 0.880 nan 8.250 nan 0.000 0.510 547 S N -1.319 114.416 115.700 0.058 0.000 2.686 547 S HA 0.722 5.192 4.470 0.000 0.000 0.270 547 S C 0.422 174.966 174.600 -0.092 0.000 1.194 547 S CA -0.129 58.103 58.200 0.054 0.000 0.990 547 S CB 1.511 64.729 63.200 0.029 0.000 1.029 547 S HN 0.826 nan 8.310 nan 0.000 0.560 548 G N -0.516 108.126 108.800 -0.263 0.000 2.637 548 G HA2 0.258 4.218 3.960 0.000 0.000 0.112 548 G HA3 0.258 4.218 3.960 0.000 0.000 0.112 548 G C 0.454 175.125 174.900 -0.382 0.000 1.181 548 G CA 0.198 45.126 45.100 -0.288 0.000 1.150 548 G HN 0.606 nan 8.290 nan 0.000 0.561 549 T N 0.280 114.592 114.554 -0.404 0.000 2.792 549 T HA -0.100 4.250 4.350 0.000 0.000 0.268 549 T C 1.068 175.598 174.700 -0.284 0.000 1.059 549 T CA 1.923 63.844 62.100 -0.298 0.000 1.136 549 T CB -1.048 67.670 68.868 -0.251 0.000 0.846 549 T HN 1.001 nan 8.240 nan 0.000 0.489 550 c N -1.422 116.903 118.600 -0.459 0.000 3.044 550 c HA 0.665 5.235 4.570 0.000 0.000 0.315 550 c C -1.548 172.291 174.090 -0.417 0.000 1.320 550 c CA -2.205 53.892 56.329 -0.388 0.000 1.582 550 c CB 0.919 43.143 42.510 -0.477 0.000 2.039 550 c HN 0.051 nan 8.230 nan 0.000 0.466 551 P HA -0.032 nan 4.420 nan 0.000 0.208 551 P C 0.544 177.830 177.300 -0.022 0.000 1.195 551 P CA 1.019 64.080 63.100 -0.065 0.000 0.927 551 P CB -0.261 31.521 31.700 0.136 0.000 0.778 552 F N -1.671 118.418 119.950 0.232 0.000 2.535 552 F HA 0.339 4.866 4.527 0.000 0.000 0.332 552 F C 1.458 177.533 175.800 0.458 0.000 1.208 552 F CA -0.277 57.895 58.000 0.286 0.000 1.330 552 F CB -0.476 38.692 39.000 0.279 0.000 1.167 552 F HN -0.196 nan 8.300 nan 0.000 0.597 553 S N 0.185 116.240 115.700 0.591 0.000 2.847 553 S HA 0.445 4.915 4.470 0.000 0.000 0.254 553 S C -0.728 174.244 174.600 0.621 0.000 1.039 553 S CA -0.334 58.266 58.200 0.667 0.000 1.113 553 S CB -0.796 62.664 63.200 0.433 0.000 1.092 553 S HN 0.684 nan 8.310 nan 0.000 0.620 567 c N 4.019 122.435 118.600 -0.306 0.000 2.913 567 c HA 0.811 5.381 4.570 0.000 0.000 0.322 567 c C -0.658 173.088 174.090 -0.573 0.000 1.292 567 c CA -0.624 55.538 56.329 -0.278 0.000 1.649 567 c CB 1.785 44.231 42.510 -0.106 0.000 2.139 567 c HN 0.526 nan 8.230 nan 0.000 0.475 568 F N 0.457 120.423 119.950 0.027 0.000 2.593 568 F HA 0.716 5.243 4.527 0.000 0.000 0.320 568 F C 0.330 176.148 175.800 0.030 0.000 1.060 568 F CA -0.448 57.561 58.000 0.016 0.000 0.940 568 F CB 1.739 40.733 39.000 -0.009 0.000 1.268 568 F HN 0.474 nan 8.300 nan 0.000 0.475 569 S N 0.357 116.208 115.700 0.251 0.000 2.582 569 S HA 0.317 4.787 4.470 0.000 0.000 0.296 569 S C -0.915 173.813 174.600 0.213 0.000 1.118 569 S CA -0.679 57.623 58.200 0.170 0.000 0.947 569 S CB 0.905 64.147 63.200 0.069 0.000 1.131 569 S HN 0.637 nan 8.310 nan 0.000 0.453 570 T N 2.695 117.368 114.554 0.200 0.000 2.855 570 T HA 0.404 4.754 4.350 0.000 0.000 0.322 570 T C 0.330 175.022 174.700 -0.013 0.000 1.088 570 T CA 0.718 62.930 62.100 0.186 0.000 1.104 570 T CB 0.501 69.466 68.868 0.161 0.000 0.996 570 T HN 1.411 nan 8.240 nan 0.000 0.549 571 V N 1.391 121.216 119.914 -0.147 0.000 3.620 571 V HA -0.166 3.954 4.120 0.000 0.000 0.517 571 V C 0.245 175.789 176.094 -0.916 0.000 0.682 571 V CA -0.020 62.043 62.300 -0.394 0.000 2.072 571 V CB 0.076 31.789 31.823 -0.184 0.000 2.489 571 V HN 1.006 nan 8.190 nan 0.000 0.513 572 E N 3.351 123.085 120.200 -0.777 0.000 2.344 572 E HA 0.459 4.809 4.350 0.000 0.000 0.270 572 E C -0.514 175.901 176.600 -0.309 0.000 1.021 572 E CA -0.207 55.783 56.400 -0.683 0.000 0.887 572 E CB 1.462 31.011 29.700 -0.252 0.000 0.997 572 E HN 0.546 nan 8.360 nan 0.000 0.429 573 V N 4.727 124.537 119.914 -0.174 0.000 2.577 573 V HA 0.224 4.344 4.120 0.000 0.000 0.303 573 V C -2.300 173.796 176.094 0.003 0.000 1.042 573 V CA -2.237 60.025 62.300 -0.064 0.000 0.872 573 V CB 1.628 33.415 31.823 -0.061 0.000 0.998 573 V HN 0.589 nan 8.190 nan 0.000 0.423 574 P HA 0.157 nan 4.420 nan 0.000 0.260 574 P C 0.805 178.146 177.300 0.067 0.000 1.172 574 P CA 1.590 64.719 63.100 0.047 0.000 0.760 574 P CB 0.266 31.993 31.700 0.045 0.000 0.773 575 G N 2.063 110.928 108.800 0.109 0.000 2.289 575 G HA2 -0.164 3.796 3.960 0.000 0.000 0.280 575 G HA3 -0.164 3.796 3.960 0.000 0.000 0.280 575 G C 0.483 175.343 174.900 -0.067 0.000 1.089 575 G CA 0.182 45.408 45.100 0.209 0.000 0.939 575 G HN 0.679 nan 8.290 nan 0.000 0.499 576 S N -1.903 113.765 115.700 -0.053 0.000 2.301 576 S HA 0.700 5.170 4.470 0.000 0.000 0.245 576 S C 1.122 175.602 174.600 -0.201 0.000 1.191 576 S CA 0.220 58.319 58.200 -0.169 0.000 1.032 576 S CB 1.949 65.216 63.200 0.111 0.000 1.104 576 S HN 1.345 nan 8.310 nan 0.000 0.453 577 c N 0.993 119.463 118.600 -0.217 0.000 3.957 577 c HA 0.366 4.936 4.570 0.000 0.000 0.334 577 c C -0.350 173.462 174.090 -0.462 0.000 2.788 577 c CA -0.694 55.445 56.329 -0.316 0.000 1.526 577 c CB -2.083 40.275 42.510 -0.253 0.000 2.975 577 c HN 0.870 nan 8.230 nan 0.000 0.374 578 N N 1.617 120.038 118.700 -0.465 0.000 2.220 578 N HA -0.172 4.568 4.740 0.000 0.000 0.294 578 N C -0.824 174.433 175.510 -0.422 0.000 1.243 578 N CA 0.666 53.395 53.050 -0.536 0.000 0.936 578 N CB -0.202 38.010 38.487 -0.458 0.000 1.228 578 N HN 0.542 nan 8.380 nan 0.000 0.527 579 F N 2.953 122.782 119.950 -0.200 0.000 2.464 579 F HA 0.207 4.734 4.527 0.000 0.000 0.353 579 F C -1.474 174.249 175.800 -0.129 0.000 1.191 579 F CA -1.989 55.941 58.000 -0.116 0.000 1.147 579 F CB 0.429 39.417 39.000 -0.020 0.000 1.294 579 F HN 0.251 nan 8.300 nan 0.000 0.583 580 P HA 0.129 nan 4.420 nan 0.000 0.279 580 P C -0.758 176.554 177.300 0.021 0.000 1.239 580 P CA -0.428 62.662 63.100 -0.017 0.000 0.789 580 P CB 1.935 33.608 31.700 -0.045 0.000 0.933 581 L N 2.614 123.850 121.223 0.022 0.000 2.265 581 L HA 0.330 4.670 4.340 0.000 0.000 0.288 581 L C 0.483 177.307 176.870 -0.076 0.000 1.058 581 L CA -0.101 54.718 54.840 -0.034 0.000 0.809 581 L CB 0.348 42.415 42.059 0.013 0.000 1.179 581 L HN 0.392 nan 8.230 nan 0.000 0.429 582 E N 3.587 123.670 120.200 -0.194 0.000 2.158 582 E HA 0.718 5.068 4.350 0.000 0.000 0.271 582 E C -1.312 175.013 176.600 -0.459 0.000 0.911 582 E CA -0.758 55.503 56.400 -0.231 0.000 0.767 582 E CB 1.390 31.024 29.700 -0.111 0.000 1.120 582 E HN 0.693 nan 8.360 nan 0.000 0.405 583 A N 3.574 126.301 122.820 -0.156 0.000 2.331 583 A HA 0.587 4.907 4.320 0.000 0.000 0.320 583 A C -0.640 177.065 177.584 0.200 0.000 1.138 583 A CA -0.522 51.495 52.037 -0.033 0.000 0.790 583 A CB 1.930 20.949 19.000 0.032 0.000 1.206 583 A HN 0.499 nan 8.150 nan 0.000 0.470 584 T N 1.761 116.450 114.554 0.225 0.000 2.916 584 T HA 0.445 4.795 4.350 0.000 0.000 0.298 584 T C -1.743 172.728 174.700 -0.381 0.000 1.031 584 T CA -0.170 61.899 62.100 -0.052 0.000 0.993 584 T CB 0.579 69.204 68.868 -0.404 0.000 1.045 584 T HN 0.641 nan 8.240 nan 0.000 0.454 585 W N 6.593 127.227 121.300 -1.110 0.000 2.433 585 W HA 0.358 5.018 4.660 0.000 0.000 0.331 585 W C 0.959 177.134 176.519 -0.573 0.000 1.110 585 W CA -0.032 56.508 57.345 -1.341 0.000 1.450 585 W CB -0.600 27.826 29.460 -1.724 0.000 1.348 585 W HN 1.005 nan 8.180 nan 0.000 0.415 586 H N 5.300 123.636 119.070 -1.224 0.000 2.899 586 H HA -0.320 4.236 4.556 0.000 0.000 0.282 586 H C -0.061 175.089 175.328 -0.295 0.000 1.198 586 H CA 1.584 57.093 56.048 -0.898 0.000 1.140 586 H CB -1.226 27.535 29.762 -1.668 0.000 1.317 586 H HN 0.846 nan 8.280 nan 0.000 0.375 587 Y N -2.841 117.244 120.300 -0.358 0.000 4.409 587 Y HA -0.343 4.207 4.550 0.000 0.000 0.228 587 Y C 1.641 177.369 175.900 -0.288 0.000 1.108 587 Y CA 1.356 59.255 58.100 -0.336 0.000 1.955 587 Y CB -2.294 36.061 38.460 -0.174 0.000 1.615 587 Y HN 0.395 nan 8.280 nan 0.000 0.665 588 T N -2.181 112.267 114.554 -0.177 0.000 2.815 588 T HA 0.059 4.409 4.350 0.000 0.000 0.244 588 T C 0.998 175.636 174.700 -0.102 0.000 1.040 588 T CA 0.611 62.692 62.100 -0.032 0.000 1.176 588 T CB -0.198 68.738 68.868 0.114 0.000 0.880 588 T HN 0.437 nan 8.240 nan 0.000 0.414 589 S N 0.928 116.535 115.700 -0.155 0.000 2.525 589 S HA 0.627 5.097 4.470 0.000 0.000 0.290 589 S C -1.416 173.001 174.600 -0.305 0.000 1.152 589 S CA -0.940 57.202 58.200 -0.097 0.000 1.072 589 S CB 0.463 63.685 63.200 0.036 0.000 1.027 589 S HN 0.345 nan 8.310 nan 0.000 0.500 590 Y N 0.609 120.974 120.300 0.108 0.000 2.468 590 Y HA 0.699 5.249 4.550 0.000 0.000 0.342 590 Y C 0.658 176.623 175.900 0.108 0.000 1.021 590 Y CA -0.635 57.531 58.100 0.109 0.000 1.079 590 Y CB 2.393 40.918 38.460 0.109 0.000 1.226 590 Y HN 0.867 nan 8.280 nan 0.000 0.460 591 T N 2.804 117.505 114.554 0.244 0.000 3.237 591 T HA 0.498 4.848 4.350 0.000 0.000 0.319 591 T C -1.230 173.536 174.700 0.109 0.000 1.037 591 T CA -0.791 61.408 62.100 0.165 0.000 1.048 591 T CB 0.068 69.031 68.868 0.157 0.000 1.081 591 T HN 0.596 nan 8.240 nan 0.000 0.455 592 I N 4.232 124.851 120.570 0.082 0.000 2.379 592 I HA 0.479 4.649 4.170 0.000 0.000 0.290 592 I C 0.983 177.121 176.117 0.035 0.000 1.063 592 I CA -0.372 60.955 61.300 0.046 0.000 1.351 592 I CB 0.953 38.978 38.000 0.042 0.000 1.410 592 I HN 0.434 nan 8.210 nan 0.000 0.505 593 V N 3.549 123.471 119.914 0.014 0.000 3.633 593 V HA 0.795 4.915 4.120 0.000 0.000 0.283 593 V C 0.927 177.047 176.094 0.042 0.000 1.305 593 V CA 0.437 62.745 62.300 0.013 0.000 1.153 593 V CB -1.765 30.045 31.823 -0.022 0.000 0.950 593 V HN 1.309 nan 8.190 nan 0.000 0.432 594 G N -1.036 107.805 108.800 0.068 0.000 2.339 594 G HA2 0.640 4.600 3.960 0.000 0.000 0.275 594 G HA3 0.640 4.600 3.960 0.000 0.000 0.275 594 G C -1.040 173.945 174.900 0.141 0.000 1.323 594 G CA 0.214 45.390 45.100 0.127 0.000 0.927 594 G HN 1.337 nan 8.290 nan 0.000 0.486 595 A N -1.500 121.457 122.820 0.229 0.000 2.602 595 A HA 0.864 5.184 4.320 0.000 0.000 0.290 595 A C -1.807 175.931 177.584 0.257 0.000 1.114 595 A CA -0.180 51.944 52.037 0.145 0.000 0.683 595 A CB 1.696 20.598 19.000 -0.163 0.000 1.281 595 A HN 2.279 nan 8.150 nan 0.000 0.416 596 L N 0.864 122.149 121.223 0.102 0.000 2.276 596 L HA 0.675 5.015 4.340 0.000 0.000 0.286 596 L C -1.643 175.290 176.870 0.106 0.000 1.024 596 L CA -0.351 54.506 54.840 0.028 0.000 0.826 596 L CB -0.061 41.731 42.059 -0.445 0.000 1.211 596 L HN 0.541 nan 8.230 nan 0.000 0.422 597 Y N 4.313 124.651 120.300 0.064 0.000 2.313 597 Y HA 0.631 5.181 4.550 0.000 0.000 0.332 597 Y C 0.199 176.096 175.900 -0.005 0.000 1.071 597 Y CA -0.714 57.399 58.100 0.021 0.000 1.169 597 Y CB 1.611 40.062 38.460 -0.014 0.000 1.192 597 Y HN 0.392 nan 8.280 nan 0.000 0.487 598 V N 1.922 121.855 119.914 0.033 0.000 2.864 598 V HA 0.584 4.704 4.120 0.000 0.000 0.314 598 V C -0.321 175.492 176.094 -0.469 0.000 1.073 598 V CA -0.846 61.364 62.300 -0.150 0.000 0.956 598 V CB 2.157 34.014 31.823 0.057 0.000 1.023 598 V HN 0.750 nan 8.190 nan 0.000 0.435 599 T N 4.171 118.383 114.554 -0.570 0.000 3.050 599 T HA 0.449 4.799 4.350 0.000 0.000 0.310 599 T C -0.710 173.743 174.700 -0.411 0.000 0.978 599 T CA -0.516 61.134 62.100 -0.750 0.000 1.013 599 T CB 0.285 68.904 68.868 -0.415 0.000 1.000 599 T HN 0.703 nan 8.240 nan 0.000 0.447 600 W N 2.523 123.829 121.300 0.009 0.000 2.181 600 W HA 0.687 5.347 4.660 0.000 0.000 0.415 600 W C 0.742 177.250 176.519 -0.018 0.000 1.689 600 W CA -1.191 56.146 57.345 -0.013 0.000 1.859 600 W CB 0.532 30.021 29.460 0.048 0.000 1.425 600 W HN 0.553 nan 8.180 nan 0.000 0.713 601 S N -1.463 114.452 115.700 0.359 0.000 2.099 601 S HA 0.068 4.538 4.470 0.000 0.000 0.253 601 S C -0.449 174.185 174.600 0.056 0.000 0.937 601 S CA 0.305 58.607 58.200 0.170 0.000 1.507 601 S CB -0.290 62.979 63.200 0.115 0.000 1.110 601 S HN 0.654 nan 8.310 nan 0.000 0.532 602 E N 0.000 120.233 120.200 0.055 0.000 2.725 602 E HA 0.000 4.350 4.350 0.000 0.000 0.291 602 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 602 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 602 E HN 0.000 nan 8.360 nan 0.000 0.440