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_H 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 0.000 175.318 175.328 -0.016 0.000 0.993 482 H CA 0.000 55.996 56.048 -0.087 0.000 1.023 482 H CB 0.000 29.665 29.762 -0.161 0.000 1.292 483 T N 1.224 115.824 114.554 0.077 0.000 2.809 483 T HA 0.358 4.708 4.350 0.000 0.000 0.296 483 T C -0.935 173.824 174.700 0.098 0.000 1.015 483 T CA -0.299 61.813 62.100 0.020 0.000 0.954 483 T CB 0.009 68.948 68.868 0.118 0.000 0.950 483 T HN 0.615 nan 8.240 nan 0.000 0.450 484 D N 3.841 124.185 120.400 -0.093 0.000 2.348 484 D HA 0.542 5.182 4.640 0.000 0.000 0.249 484 D C -0.165 176.107 176.300 -0.047 0.000 1.110 484 D CA -0.713 53.278 54.000 -0.015 0.000 0.967 484 D CB 0.830 41.605 40.800 -0.041 0.000 1.139 484 D HN 0.576 nan 8.370 nan 0.000 0.466 485 I N 0.738 121.248 120.570 -0.100 0.000 2.603 485 I HA 0.161 4.331 4.170 0.000 0.000 0.276 485 I C -1.172 174.887 176.117 -0.097 0.000 1.133 485 I CA -1.096 60.126 61.300 -0.130 0.000 1.070 485 I CB 1.025 38.856 38.000 -0.281 0.000 1.215 485 I HN 0.204 nan 8.210 nan 0.000 0.487 486 N N 5.190 123.868 118.700 -0.036 0.000 2.427 486 N HA 0.046 4.786 4.740 0.000 0.000 0.269 486 N C -0.647 174.908 175.510 0.074 0.000 1.235 486 N CA 0.103 53.154 53.050 0.002 0.000 0.934 486 N CB 0.229 38.704 38.487 -0.021 0.000 1.121 486 N HN 0.422 nan 8.380 nan 0.000 0.480 487 F N 2.991 122.930 119.950 -0.020 0.000 2.335 487 F HA 0.331 4.858 4.527 0.000 0.000 0.365 487 F C -0.090 175.789 175.800 0.133 0.000 1.122 487 F CA -1.010 57.026 58.000 0.059 0.000 1.151 487 F CB -0.077 38.987 39.000 0.106 0.000 1.282 487 F HN 0.313 nan 8.300 nan 0.000 0.513 488 T N 3.212 117.580 114.554 -0.309 0.000 2.824 488 T HA 0.806 5.156 4.350 0.000 0.000 0.280 488 T C -0.416 174.070 174.700 -0.357 0.000 0.995 488 T CA -0.752 61.154 62.100 -0.324 0.000 1.009 488 T CB 1.671 70.443 68.868 -0.161 0.000 0.955 488 T HN 0.833 nan 8.240 nan 0.000 0.452 489 A N 2.645 125.315 122.820 -0.249 0.000 2.409 489 A HA 0.632 4.952 4.320 0.000 0.000 0.300 489 A C 0.102 177.682 177.584 -0.008 0.000 1.273 489 A CA -0.786 51.208 52.037 -0.072 0.000 0.774 489 A CB 0.497 19.565 19.000 0.113 0.000 1.144 489 A HN 0.785 nan 8.150 nan 0.000 0.472 490 T N 2.118 116.625 114.554 -0.078 0.000 2.749 490 T HA 0.646 4.996 4.350 0.000 0.000 0.287 490 T C 0.134 174.739 174.700 -0.159 0.000 0.970 490 T CA 0.102 62.124 62.100 -0.130 0.000 0.980 490 T CB 1.322 70.105 68.868 -0.141 0.000 0.924 490 T HN 1.035 nan 8.240 nan 0.000 0.456 491 A N 2.911 125.593 122.820 -0.231 0.000 2.365 491 A HA 0.833 5.153 4.320 0.000 0.000 0.318 491 A C 0.200 177.320 177.584 -0.773 0.000 1.091 491 A CA -0.842 50.930 52.037 -0.441 0.000 0.763 491 A CB 1.183 19.964 19.000 -0.365 0.000 1.248 491 A HN 0.816 nan 8.150 nan 0.000 0.442 492 S N 0.171 115.343 115.700 -0.880 0.000 2.718 492 S HA 0.916 5.386 4.470 0.000 0.000 0.300 492 S C -0.825 172.996 174.600 -1.297 0.000 1.117 492 S CA -0.516 57.122 58.200 -0.937 0.000 1.002 492 S CB 0.845 63.731 63.200 -0.523 0.000 1.092 492 S HN 0.513 nan 8.310 nan 0.000 0.542 493 F N -0.683 119.098 119.950 -0.281 0.000 2.569 493 F HA 0.735 5.262 4.527 0.000 0.000 0.312 493 F C 0.669 176.293 175.800 -0.294 0.000 1.109 493 F CA -0.201 57.522 58.000 -0.461 0.000 0.919 493 F CB 2.179 40.732 39.000 -0.744 0.000 1.211 493 F HN 1.125 nan 8.300 nan 0.000 0.446 494 G N 1.300 110.018 108.800 -0.137 0.000 2.740 494 G HA2 0.310 4.270 3.960 0.000 0.000 0.267 494 G HA3 0.310 4.270 3.960 0.000 0.000 0.267 494 G C -0.026 174.854 174.900 -0.034 0.000 0.971 494 G CA -0.493 44.596 45.100 -0.020 0.000 1.288 494 G HN 1.180 nan 8.290 nan 0.000 0.615 495 G N 0.756 109.428 108.800 -0.213 0.000 3.086 495 G HA2 0.604 4.564 3.960 0.000 0.000 0.159 495 G HA3 0.604 4.564 3.960 0.000 0.000 0.159 495 G C 1.858 176.674 174.900 -0.141 0.000 1.654 495 G CA 0.984 45.857 45.100 -0.378 0.000 1.078 495 G HN 1.715 nan 8.290 nan 0.000 0.558 496 S N -2.118 113.511 115.700 -0.118 0.000 2.419 496 S HA -0.066 4.404 4.470 0.000 0.000 0.233 496 S C 0.922 175.513 174.600 -0.015 0.000 1.016 496 S CA 0.885 59.055 58.200 -0.050 0.000 0.974 496 S CB -0.744 62.430 63.200 -0.043 0.000 0.786 496 S HN 1.024 nan 8.310 nan 0.000 0.492 497 C N 1.029 120.326 119.300 -0.004 0.000 2.551 497 C HA 0.648 5.108 4.460 0.000 0.000 0.332 497 C C -0.882 174.170 174.990 0.103 0.000 1.139 497 C CA -1.431 57.611 59.018 0.041 0.000 1.328 497 C CB 0.128 27.886 27.740 0.030 0.000 1.903 497 C HN 0.483 nan 8.230 nan 0.000 0.459 498 Y N 5.650 125.945 120.300 -0.008 0.000 2.346 498 Y HA 0.522 5.072 4.550 0.000 0.000 0.330 498 Y C 1.013 176.912 175.900 -0.001 0.000 1.178 498 Y CA 1.396 59.530 58.100 0.057 0.000 1.331 498 Y CB 0.952 39.408 38.460 -0.007 0.000 1.253 498 Y HN 0.944 nan 8.280 nan 0.000 0.529 499 V N 2.414 122.679 119.914 0.584 0.000 0.373 499 V HA -0.472 3.648 4.120 0.000 0.000 0.092 499 V C 2.028 178.261 176.094 0.231 0.000 2.775 499 V CA 1.345 63.715 62.300 0.115 0.000 3.831 499 V CB -1.821 29.730 31.823 -0.452 0.000 1.082 499 V HN 0.918 nan 8.190 nan 0.000 1.140 500 C N 1.023 120.462 119.300 0.231 0.000 2.413 500 C HA 0.042 4.502 4.460 0.000 0.000 0.277 500 C C 1.145 176.327 174.990 0.320 0.000 1.228 500 C CA 2.026 61.163 59.018 0.198 0.000 1.731 500 C CB -1.025 26.785 27.740 0.117 0.000 2.042 500 C HN 0.812 nan 8.230 nan 0.000 0.468 501 K N -0.456 120.161 120.400 0.361 0.000 2.551 501 K HA 0.463 4.783 4.320 0.000 0.000 0.269 501 K C -3.329 173.261 176.600 -0.017 0.000 0.949 501 K CA -1.377 55.067 56.287 0.262 0.000 0.849 501 K CB 1.031 33.588 32.500 0.095 0.000 1.411 501 K HN -0.179 nan 8.250 nan 0.000 0.432 502 P HA -0.060 nan 4.420 nan 0.000 0.270 502 P C 0.019 177.138 177.300 -0.303 0.000 1.223 502 P CA -0.077 62.649 63.100 -0.622 0.000 0.785 502 P CB 0.464 31.722 31.700 -0.737 0.000 0.923 503 H N 1.373 120.196 119.070 -0.411 0.000 2.253 503 H HA -0.104 4.452 4.556 0.000 0.000 0.296 503 H C 0.526 175.710 175.328 -0.240 0.000 1.074 503 H CA 1.796 57.683 56.048 -0.268 0.000 1.263 503 H CB 0.341 29.944 29.762 -0.265 0.000 1.363 503 H HN 0.496 nan 8.280 nan 0.000 0.489 504 Q N -0.149 119.589 119.800 -0.103 0.000 2.456 504 Q HA 0.479 4.819 4.340 0.000 0.000 0.283 504 Q C -1.905 173.956 176.000 -0.232 0.000 1.084 504 Q CA -0.796 54.926 55.803 -0.136 0.000 0.801 504 Q CB 2.428 31.066 28.738 -0.166 0.000 1.434 504 Q HN 0.147 nan 8.270 nan 0.000 0.419 505 V N 3.156 122.976 119.914 -0.156 0.000 2.674 505 V HA 0.345 4.465 4.120 0.000 0.000 0.279 505 V C -1.877 174.170 176.094 -0.078 0.000 1.051 505 V CA -0.718 61.498 62.300 -0.140 0.000 0.912 505 V CB 1.550 33.299 31.823 -0.124 0.000 1.044 505 V HN 0.826 nan 8.190 nan 0.000 0.464 506 N N 6.325 124.974 118.700 -0.084 0.000 2.452 506 N HA 0.444 5.184 4.740 0.000 0.000 0.266 506 N C -0.456 175.036 175.510 -0.030 0.000 1.209 506 N CA 0.333 53.353 53.050 -0.050 0.000 0.929 506 N CB 0.917 39.367 38.487 -0.062 0.000 1.063 506 N HN 0.701 nan 8.380 nan 0.000 0.472 507 I N 0.267 120.847 120.570 0.017 0.000 2.412 507 I HA 0.397 4.567 4.170 0.000 0.000 0.296 507 I C 0.422 176.599 176.117 0.100 0.000 0.987 507 I CA -0.459 60.877 61.300 0.059 0.000 1.180 507 I CB 1.669 39.767 38.000 0.164 0.000 1.340 507 I HN 0.274 nan 8.210 nan 0.000 0.455 508 S N 5.868 121.636 115.700 0.113 0.000 2.543 508 S HA 0.568 5.038 4.470 0.000 0.000 0.271 508 S C -1.518 173.215 174.600 0.221 0.000 1.148 508 S CA -0.547 57.726 58.200 0.122 0.000 0.914 508 S CB 1.069 64.288 63.200 0.031 0.000 1.096 508 S HN 0.379 nan 8.310 nan 0.000 0.471 509 L N 4.816 126.164 121.223 0.209 0.000 2.297 509 L HA 0.495 4.835 4.340 0.000 0.000 0.277 509 L C 0.345 177.274 176.870 0.098 0.000 1.040 509 L CA 0.307 55.261 54.840 0.190 0.000 0.867 509 L CB -0.494 41.672 42.059 0.179 0.000 1.244 509 L HN 0.970 nan 8.230 nan 0.000 0.433 510 N N 3.350 122.089 118.700 0.065 0.000 2.688 510 N HA -0.245 4.495 4.740 0.000 0.000 0.258 510 N C 1.263 176.789 175.510 0.025 0.000 1.016 510 N CA 0.624 53.691 53.050 0.029 0.000 0.747 510 N CB -0.530 37.969 38.487 0.019 0.000 0.895 510 N HN 1.029 nan 8.380 nan 0.000 0.543 511 G N -0.894 107.919 108.800 0.022 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 0.190 175.104 174.900 0.024 0.000 1.170 511 G CA 0.849 45.956 45.100 0.012 0.000 0.693 511 G HN 0.647 nan 8.290 nan 0.000 0.512 512 N N -0.424 118.297 118.700 0.036 0.000 2.566 512 N HA 0.537 5.277 4.740 0.000 0.000 0.299 512 N C 1.309 176.858 175.510 0.064 0.000 1.277 512 N CA 0.057 53.132 53.050 0.041 0.000 0.965 512 N CB 0.557 39.065 38.487 0.034 0.000 1.142 512 N HN 0.328 nan 8.380 nan 0.000 0.596 513 T N -3.448 111.142 114.554 0.061 0.000 3.060 513 T HA 0.159 4.509 4.350 0.000 0.000 0.249 513 T C 0.184 174.941 174.700 0.094 0.000 1.079 513 T CA -0.104 62.042 62.100 0.076 0.000 1.013 513 T CB -0.364 68.534 68.868 0.050 0.000 0.975 513 T HN 0.500 nan 8.240 nan 0.000 0.518 514 S N -0.708 115.048 115.700 0.092 0.000 2.565 514 S HA 0.689 5.159 4.470 0.000 0.000 0.269 514 S C -1.669 173.005 174.600 0.122 0.000 1.153 514 S CA -0.812 57.456 58.200 0.114 0.000 0.835 514 S CB 2.042 65.287 63.200 0.075 0.000 1.122 514 S HN 0.225 nan 8.310 nan 0.000 0.462 515 V N 0.995 121.014 119.914 0.175 0.000 2.612 515 V HA 0.493 4.613 4.120 0.000 0.000 0.301 515 V C -1.024 175.199 176.094 0.215 0.000 1.059 515 V CA -0.452 61.953 62.300 0.174 0.000 0.886 515 V CB 1.180 33.100 31.823 0.162 0.000 1.007 515 V HN 1.264 nan 8.190 nan 0.000 0.426 516 c N 6.006 124.689 118.600 0.137 0.000 2.295 516 c HA 0.585 5.155 4.570 0.000 0.000 0.331 516 c C 0.365 174.527 174.090 0.121 0.000 1.280 516 c CA -0.867 55.528 56.329 0.110 0.000 1.746 516 c CB 0.976 43.519 42.510 0.054 0.000 2.328 516 c HN 0.643 nan 8.230 nan 0.000 0.521 517 V N 5.615 125.614 119.914 0.141 0.000 2.555 517 V HA 0.245 4.365 4.120 0.000 0.000 0.286 517 V C 0.956 177.083 176.094 0.055 0.000 1.044 517 V CA 0.281 62.664 62.300 0.138 0.000 1.026 517 V CB 0.708 32.637 31.823 0.176 0.000 0.981 517 V HN 0.892 nan 8.190 nan 0.000 0.480 518 R N 1.485 122.014 120.500 0.048 0.000 2.476 518 R HA 0.168 4.508 4.340 0.000 0.000 0.276 518 R C 0.474 176.776 176.300 0.003 0.000 0.941 518 R CA 0.111 56.223 56.100 0.019 0.000 1.088 518 R CB 0.996 31.309 30.300 0.022 0.000 1.216 518 R HN 0.699 nan 8.270 nan 0.000 0.533 519 T N -0.431 114.124 114.554 0.002 0.000 3.009 519 T HA 0.244 4.594 4.350 0.000 0.000 0.346 519 T C -0.444 174.215 174.700 -0.069 0.000 1.092 519 T CA -0.320 61.766 62.100 -0.025 0.000 1.080 519 T CB 1.124 69.985 68.868 -0.011 0.000 1.037 519 T HN -0.054 nan 8.240 nan 0.000 0.487 520 S N 5.011 120.669 115.700 -0.070 0.000 2.558 520 S HA 0.218 4.688 4.470 0.000 0.000 0.291 520 S C 0.069 174.639 174.600 -0.049 0.000 1.306 520 S CA 0.492 58.650 58.200 -0.070 0.000 1.056 520 S CB -0.313 62.869 63.200 -0.030 0.000 0.836 520 S HN 1.198 nan 8.310 nan 0.000 0.504 521 H N 1.228 120.203 119.070 -0.159 0.000 3.798 521 H HA -0.193 4.363 4.556 0.000 0.000 0.255 521 H C -0.829 174.509 175.328 0.016 0.000 0.629 521 H CA 1.060 57.027 56.048 -0.136 0.000 0.740 521 H CB -1.875 27.816 29.762 -0.117 0.000 1.253 521 H HN 0.512 nan 8.280 nan 0.000 0.290 522 F N -0.194 119.750 119.950 -0.009 0.000 3.168 522 F HA 0.874 5.401 4.527 0.000 0.000 0.330 522 F C -1.066 174.747 175.800 0.022 0.000 1.220 522 F CA -1.462 56.596 58.000 0.097 0.000 0.960 522 F CB 0.791 39.869 39.000 0.129 0.000 1.501 522 F HN 0.689 nan 8.300 nan 0.000 0.521 523 S N 1.562 117.267 115.700 0.008 0.000 2.592 523 S HA 0.623 5.093 4.470 0.000 0.000 0.275 523 S C -1.651 172.683 174.600 -0.445 0.000 1.169 523 S CA -0.492 57.576 58.200 -0.220 0.000 0.958 523 S CB 1.838 65.074 63.200 0.059 0.000 1.095 523 S HN 0.761 nan 8.310 nan 0.000 0.471 524 I N 3.912 124.129 120.570 -0.587 0.000 2.608 524 I HA 0.662 4.832 4.170 0.000 0.000 0.295 524 I C -0.942 174.997 176.117 -0.297 0.000 1.049 524 I CA -0.805 60.154 61.300 -0.568 0.000 1.063 524 I CB 1.723 39.150 38.000 -0.955 0.000 1.248 524 I HN 0.907 nan 8.210 nan 0.000 0.424 525 R N 5.727 126.170 120.500 -0.095 0.000 2.698 525 R HA 0.355 4.695 4.340 0.000 0.000 0.275 525 R C -2.254 174.246 176.300 0.333 0.000 1.001 525 R CA -0.781 55.396 56.100 0.128 0.000 0.896 525 R CB 1.757 32.094 30.300 0.061 0.000 1.218 525 R HN 0.535 nan 8.270 nan 0.000 0.462 526 Y N 3.592 124.098 120.300 0.343 0.000 2.385 526 Y HA 0.472 5.022 4.550 -0.000 0.000 0.341 526 Y C -1.069 174.899 175.900 0.115 0.000 0.965 526 Y CA -1.075 57.198 58.100 0.289 0.000 1.180 526 Y CB 0.723 39.354 38.460 0.285 0.000 1.139 526 Y HN 0.580 nan 8.280 nan 0.000 0.502 527 I N 7.561 127.856 120.570 -0.459 0.000 2.359 527 I HA 0.194 4.364 4.170 0.000 0.000 0.294 527 I C -1.166 174.509 176.117 -0.737 0.000 0.987 527 I CA -0.919 60.079 61.300 -0.503 0.000 1.225 527 I CB 0.981 38.841 38.000 -0.235 0.000 1.366 527 I HN 0.582 nan 8.210 nan 0.000 0.466 528 Y N 6.536 126.425 120.300 -0.685 0.000 2.328 528 Y HA 0.506 5.056 4.550 -0.000 0.000 0.337 528 Y C -1.010 174.788 175.900 -0.170 0.000 0.966 528 Y CA -1.277 56.580 58.100 -0.404 0.000 1.136 528 Y CB 0.971 39.302 38.460 -0.216 0.000 1.170 528 Y HN 0.471 nan 8.280 nan 0.000 0.470 529 N N 6.152 124.574 118.700 -0.463 0.000 2.524 529 N HA 0.342 5.082 4.740 0.000 0.000 0.261 529 N C -1.136 174.097 175.510 -0.463 0.000 0.998 529 N CA -0.571 52.219 53.050 -0.433 0.000 0.915 529 N CB 1.215 39.558 38.487 -0.240 0.000 1.187 529 N HN 0.605 nan 8.380 nan 0.000 0.507 530 R N 0.765 120.995 120.500 -0.449 0.000 2.265 530 R HA 0.354 4.694 4.340 0.000 0.000 0.314 530 R C -0.102 176.160 176.300 -0.064 0.000 1.053 530 R CA -0.728 55.276 56.100 -0.160 0.000 0.931 530 R CB 0.963 31.269 30.300 0.010 0.000 1.024 530 R HN 0.231 nan 8.270 nan 0.000 0.457 531 V N 1.473 121.347 119.914 -0.067 0.000 2.461 531 V HA 0.174 4.294 4.120 0.000 0.000 0.275 531 V C 0.546 176.670 176.094 0.049 0.000 1.047 531 V CA -1.138 61.130 62.300 -0.053 0.000 0.955 531 V CB 0.676 32.425 31.823 -0.124 0.000 0.988 531 V HN 0.565 nan 8.190 nan 0.000 0.471 532 K N 3.356 123.777 120.400 0.036 0.000 2.511 532 K HA -0.045 4.275 4.320 0.000 0.000 0.277 532 K C 1.211 177.865 176.600 0.091 0.000 1.025 532 K CA 0.977 57.302 56.287 0.064 0.000 1.112 532 K CB 0.486 33.004 32.500 0.031 0.000 0.859 532 K HN 1.060 nan 8.250 nan 0.000 0.485 533 S N 1.666 117.453 115.700 0.145 0.000 2.613 533 S HA 0.161 4.631 4.470 0.000 0.000 0.235 533 S C 1.243 175.925 174.600 0.137 0.000 1.073 533 S CA 0.685 58.987 58.200 0.170 0.000 0.899 533 S CB 0.584 63.962 63.200 0.296 0.000 0.818 533 S HN 0.859 nan 8.310 nan 0.000 0.484 534 G N 1.001 109.873 108.800 0.120 0.000 2.421 534 G HA2 -0.077 3.883 3.960 0.000 0.000 0.188 534 G HA3 -0.077 3.883 3.960 0.000 0.000 0.188 534 G C 0.092 175.037 174.900 0.075 0.000 1.001 534 G CA 0.145 45.295 45.100 0.083 0.000 0.693 534 G HN 1.503 nan 8.290 nan 0.000 0.479 535 S N 0.057 115.819 115.700 0.103 0.000 2.568 535 S HA 0.746 5.216 4.470 0.000 0.000 0.302 535 S C -2.033 172.612 174.600 0.075 0.000 1.082 535 S CA -1.126 57.111 58.200 0.062 0.000 1.009 535 S CB 2.812 66.018 63.200 0.009 0.000 1.069 535 S HN -0.058 nan 8.310 nan 0.000 0.500 536 P HA 0.171 nan 4.420 nan 0.000 0.251 536 P C 1.330 178.680 177.300 0.084 0.000 1.251 536 P CA 0.380 63.512 63.100 0.054 0.000 0.763 536 P CB -0.536 31.182 31.700 0.031 0.000 1.067 537 G N 0.048 108.907 108.800 0.098 0.000 2.402 537 G HA2 -0.131 3.829 3.960 0.000 0.000 0.216 537 G HA3 -0.131 3.829 3.960 0.000 0.000 0.216 537 G C 0.401 175.533 174.900 0.387 0.000 1.162 537 G CA 0.181 45.407 45.100 0.209 0.000 0.777 537 G HN 0.226 nan 8.290 nan 0.000 0.539 538 D N -0.020 120.540 120.400 0.266 0.000 2.364 538 D HA 0.230 4.870 4.640 0.000 0.000 0.236 538 D C 1.445 177.780 176.300 0.060 0.000 1.221 538 D CA 1.432 55.453 54.000 0.036 0.000 0.891 538 D CB 0.904 41.700 40.800 -0.007 0.000 1.190 538 D HN 0.488 nan 8.370 nan 0.000 0.449 539 S N -1.510 114.198 115.700 0.014 0.000 2.154 539 S HA -0.228 4.242 4.470 0.000 0.000 0.247 539 S C 1.013 175.561 174.600 -0.086 0.000 1.170 539 S CA 1.057 59.273 58.200 0.027 0.000 1.419 539 S CB -1.827 61.410 63.200 0.062 0.000 1.768 539 S HN 0.340 nan 8.310 nan 0.000 0.587 540 S N -0.395 115.182 115.700 -0.205 0.000 2.539 540 S HA 0.343 4.812 4.470 0.000 0.000 0.221 540 S C -0.162 173.873 174.600 -0.942 0.000 0.987 540 S CA -0.300 57.578 58.200 -0.536 0.000 0.929 540 S CB -0.153 62.703 63.200 -0.574 0.000 0.832 540 S HN 0.616 nan 8.310 nan 0.000 0.492 541 W N 2.677 123.637 121.300 -0.566 0.000 2.316 541 W HA 0.408 5.068 4.660 0.000 0.000 0.308 541 W C -0.326 175.971 176.519 -0.370 0.000 1.106 541 W CA -0.444 56.682 57.345 -0.366 0.000 1.262 541 W CB 0.483 29.708 29.460 -0.392 0.000 1.233 541 W HN 0.242 nan 8.180 nan 0.000 0.447 542 H N 4.262 123.508 119.070 0.293 0.000 2.547 542 H HA 0.503 5.059 4.556 -0.000 0.000 0.342 542 H C -0.452 174.827 175.328 -0.082 0.000 1.048 542 H CA -0.773 55.351 56.048 0.125 0.000 1.204 542 H CB 1.526 31.323 29.762 0.058 0.000 1.493 542 H HN 0.174 nan 8.280 nan 0.000 0.511 543 I N 4.661 124.945 120.570 -0.476 0.000 2.389 543 I HA 0.266 4.436 4.170 0.000 0.000 0.288 543 I C -1.047 174.824 176.117 -0.411 0.000 0.999 543 I CA -0.918 60.034 61.300 -0.581 0.000 1.129 543 I CB 0.619 38.284 38.000 -0.559 0.000 1.288 543 I HN 0.582 nan 8.210 nan 0.000 0.444 544 Y N 5.771 125.991 120.300 -0.133 0.000 2.669 544 Y HA 0.788 5.338 4.550 -0.000 0.000 0.335 544 Y C -1.095 174.651 175.900 -0.257 0.000 1.116 544 Y CA -1.785 56.233 58.100 -0.136 0.000 1.081 544 Y CB 1.078 39.513 38.460 -0.042 0.000 1.297 544 Y HN 0.374 nan 8.280 nan 0.000 0.484 545 L N 0.506 121.659 121.223 -0.116 0.000 2.313 545 L HA 0.713 5.053 4.340 0.000 0.000 0.283 545 L C -0.715 176.199 176.870 0.073 0.000 1.013 545 L CA -1.055 53.725 54.840 -0.099 0.000 0.816 545 L CB 1.877 43.755 42.059 -0.301 0.000 1.236 545 L HN 0.694 nan 8.230 nan 0.000 0.419 546 K N 1.764 122.253 120.400 0.148 0.000 2.136 546 K HA 0.282 4.602 4.320 0.000 0.000 0.237 546 K C 0.664 177.308 176.600 0.074 0.000 1.048 546 K CA -0.216 56.136 56.287 0.110 0.000 0.880 546 K CB 0.503 33.059 32.500 0.092 0.000 1.105 546 K HN 0.885 nan 8.250 nan 0.000 0.507 547 S N -1.314 114.408 115.700 0.037 0.000 2.671 547 S HA 0.706 5.176 4.470 0.000 0.000 0.272 547 S C 0.490 175.019 174.600 -0.118 0.000 1.174 547 S CA -0.138 58.072 58.200 0.017 0.000 1.004 547 S CB 1.404 64.605 63.200 0.002 0.000 1.077 547 S HN 0.830 nan 8.310 nan 0.000 0.553 548 G N -0.641 107.990 108.800 -0.283 0.000 2.623 548 G HA2 0.233 4.193 3.960 0.000 0.000 0.085 548 G HA3 0.233 4.193 3.960 0.000 0.000 0.085 548 G C 0.482 175.159 174.900 -0.372 0.000 1.116 548 G CA 0.197 45.121 45.100 -0.293 0.000 1.200 548 G HN 0.606 nan 8.290 nan 0.000 0.556 549 T N 0.374 114.692 114.554 -0.393 0.000 2.802 549 T HA -0.072 4.278 4.350 0.000 0.000 0.269 549 T C 1.028 175.562 174.700 -0.277 0.000 1.062 549 T CA 1.905 63.832 62.100 -0.289 0.000 1.133 549 T CB -1.049 67.672 68.868 -0.245 0.000 0.852 549 T HN 1.044 nan 8.240 nan 0.000 0.485 550 c N -1.612 116.718 118.600 -0.450 0.000 3.154 550 c HA 0.642 5.212 4.570 0.000 0.000 0.312 550 c C -1.666 172.161 174.090 -0.438 0.000 1.349 550 c CA -2.170 53.932 56.329 -0.378 0.000 1.518 550 c CB 0.939 43.182 42.510 -0.446 0.000 1.934 550 c HN 0.034 nan 8.230 nan 0.000 0.462 551 P HA -0.035 nan 4.420 nan 0.000 0.210 551 P C 0.510 177.796 177.300 -0.025 0.000 1.185 551 P CA 1.082 64.137 63.100 -0.076 0.000 0.924 551 P CB -0.226 31.555 31.700 0.135 0.000 0.786 552 F N -1.841 118.246 119.950 0.229 0.000 2.485 552 F HA 0.361 4.888 4.527 0.000 0.000 0.327 552 F C 1.558 177.619 175.800 0.435 0.000 1.203 552 F CA -0.360 57.809 58.000 0.282 0.000 1.295 552 F CB -0.437 38.735 39.000 0.288 0.000 1.191 552 F HN -0.226 nan 8.300 nan 0.000 0.588 553 S N 0.023 116.071 115.700 0.581 0.000 2.733 553 S HA 0.445 4.915 4.470 0.000 0.000 0.247 553 S C -0.696 174.322 174.600 0.698 0.000 1.043 553 S CA -0.310 58.303 58.200 0.689 0.000 1.066 553 S CB -0.695 62.759 63.200 0.424 0.000 1.045 553 S HN 0.668 nan 8.310 nan 0.000 0.586 567 c N 4.118 122.543 118.600 -0.293 0.000 2.848 567 c HA 0.799 5.369 4.570 0.000 0.000 0.317 567 c C -0.611 173.145 174.090 -0.557 0.000 1.260 567 c CA -0.631 55.540 56.329 -0.262 0.000 1.656 567 c CB 1.792 44.242 42.510 -0.100 0.000 2.174 567 c HN 0.520 nan 8.230 nan 0.000 0.479 568 F N 0.524 120.491 119.950 0.029 0.000 2.598 568 F HA 0.724 5.251 4.527 0.000 0.000 0.327 568 F C 0.408 176.227 175.800 0.031 0.000 1.057 568 F CA -0.446 57.564 58.000 0.018 0.000 0.957 568 F CB 1.696 40.692 39.000 -0.007 0.000 1.278 568 F HN 0.473 nan 8.300 nan 0.000 0.484 569 S N 0.286 116.131 115.700 0.243 0.000 2.582 569 S HA 0.327 4.797 4.470 0.000 0.000 0.287 569 S C -0.868 173.858 174.600 0.210 0.000 1.146 569 S CA -0.683 57.618 58.200 0.167 0.000 0.941 569 S CB 0.948 64.189 63.200 0.068 0.000 1.115 569 S HN 0.633 nan 8.310 nan 0.000 0.458 570 T N 2.560 117.231 114.554 0.194 0.000 2.855 570 T HA 0.406 4.756 4.350 0.000 0.000 0.322 570 T C 0.273 174.970 174.700 -0.006 0.000 1.088 570 T CA 0.596 62.809 62.100 0.188 0.000 1.104 570 T CB 0.483 69.451 68.868 0.165 0.000 0.996 570 T HN 1.367 nan 8.240 nan 0.000 0.549 571 V N 1.299 121.130 119.914 -0.138 0.000 3.598 571 V HA -0.165 3.955 4.120 0.000 0.000 0.514 571 V C 0.297 175.839 176.094 -0.920 0.000 0.682 571 V CA -0.006 62.057 62.300 -0.394 0.000 2.068 571 V CB 0.047 31.758 31.823 -0.187 0.000 2.488 571 V HN 1.000 nan 8.190 nan 0.000 0.512 572 E N 3.605 123.318 120.200 -0.812 0.000 2.376 572 E HA 0.426 4.776 4.350 0.000 0.000 0.266 572 E C -0.447 175.960 176.600 -0.323 0.000 1.009 572 E CA -0.146 55.824 56.400 -0.716 0.000 0.902 572 E CB 1.373 30.913 29.700 -0.266 0.000 0.972 572 E HN 0.546 nan 8.360 nan 0.000 0.439 573 V N 4.664 124.470 119.914 -0.181 0.000 2.577 573 V HA 0.220 4.340 4.120 0.000 0.000 0.303 573 V C -2.304 173.789 176.094 -0.002 0.000 1.042 573 V CA -2.247 60.012 62.300 -0.068 0.000 0.872 573 V CB 1.628 33.413 31.823 -0.064 0.000 0.998 573 V HN 0.584 nan 8.190 nan 0.000 0.423 574 P HA 0.175 nan 4.420 nan 0.000 0.256 574 P C 0.771 178.107 177.300 0.060 0.000 1.173 574 P CA 1.630 64.755 63.100 0.042 0.000 0.768 574 P CB 0.155 31.880 31.700 0.042 0.000 0.758 575 G N 2.093 110.950 108.800 0.096 0.000 2.303 575 G HA2 -0.151 3.809 3.960 0.000 0.000 0.260 575 G HA3 -0.151 3.809 3.960 0.000 0.000 0.260 575 G C 0.485 175.324 174.900 -0.102 0.000 1.106 575 G CA 0.095 45.308 45.100 0.188 0.000 0.900 575 G HN 0.648 nan 8.290 nan 0.000 0.495 576 S N -1.864 113.796 115.700 -0.067 0.000 2.301 576 S HA 0.703 5.173 4.470 0.000 0.000 0.245 576 S C 1.169 175.644 174.600 -0.209 0.000 1.191 576 S CA 0.287 58.379 58.200 -0.179 0.000 1.032 576 S CB 1.859 65.120 63.200 0.103 0.000 1.104 576 S HN 1.405 nan 8.310 nan 0.000 0.453 577 c N 1.013 119.489 118.600 -0.207 0.000 3.961 577 c HA 0.349 4.919 4.570 0.000 0.000 0.326 577 c C -0.432 173.403 174.090 -0.424 0.000 2.639 577 c CA -0.658 55.496 56.329 -0.293 0.000 1.490 577 c CB -2.095 40.274 42.510 -0.235 0.000 2.907 577 c HN 0.877 nan 8.230 nan 0.000 0.426 578 N N 1.571 120.003 118.700 -0.448 0.000 2.998 578 N HA -0.191 4.549 4.740 0.000 0.000 0.310 578 N C -0.802 174.465 175.510 -0.406 0.000 1.111 578 N CA 0.650 53.382 53.050 -0.530 0.000 0.815 578 N CB -0.299 37.915 38.487 -0.455 0.000 0.986 578 N HN 0.569 nan 8.380 nan 0.000 0.616 579 F N 2.587 122.418 119.950 -0.199 0.000 2.464 579 F HA 0.196 4.723 4.527 -0.000 0.000 0.353 579 F C -1.440 174.280 175.800 -0.134 0.000 1.191 579 F CA -1.916 56.013 58.000 -0.118 0.000 1.147 579 F CB 0.373 39.358 39.000 -0.026 0.000 1.294 579 F HN 0.231 nan 8.300 nan 0.000 0.583 580 P HA 0.124 nan 4.420 nan 0.000 0.278 580 P C -0.741 176.567 177.300 0.013 0.000 1.238 580 P CA -0.407 62.679 63.100 -0.023 0.000 0.794 580 P CB 1.886 33.557 31.700 -0.049 0.000 0.955 581 L N 2.488 123.723 121.223 0.020 0.000 2.276 581 L HA 0.356 4.696 4.340 0.000 0.000 0.286 581 L C 0.459 177.279 176.870 -0.084 0.000 1.061 581 L CA -0.090 54.729 54.840 -0.034 0.000 0.807 581 L CB 0.535 42.611 42.059 0.027 0.000 1.177 581 L HN 0.402 nan 8.230 nan 0.000 0.429 582 E N 3.493 123.557 120.200 -0.226 0.000 2.176 582 E HA 0.733 5.083 4.350 0.000 0.000 0.267 582 E C -1.451 174.853 176.600 -0.494 0.000 0.893 582 E CA -0.807 55.428 56.400 -0.274 0.000 0.761 582 E CB 1.497 31.083 29.700 -0.189 0.000 1.133 582 E HN 0.699 nan 8.360 nan 0.000 0.409 583 A N 3.479 126.199 122.820 -0.167 0.000 2.331 583 A HA 0.627 4.947 4.320 0.000 0.000 0.320 583 A C -0.649 177.044 177.584 0.182 0.000 1.138 583 A CA -0.506 51.517 52.037 -0.024 0.000 0.790 583 A CB 1.964 21.006 19.000 0.069 0.000 1.206 583 A HN 0.493 nan 8.150 nan 0.000 0.470 584 T N 1.533 116.213 114.554 0.210 0.000 2.952 584 T HA 0.457 4.807 4.350 0.000 0.000 0.305 584 T C -1.890 172.569 174.700 -0.402 0.000 1.064 584 T CA -0.173 61.877 62.100 -0.084 0.000 1.008 584 T CB 0.672 69.295 68.868 -0.407 0.000 1.078 584 T HN 0.665 nan 8.240 nan 0.000 0.459 585 W N 6.413 127.098 121.300 -1.025 0.000 2.367 585 W HA 0.389 5.049 4.660 -0.000 0.000 0.329 585 W C 0.888 177.074 176.519 -0.554 0.000 1.066 585 W CA -0.122 56.458 57.345 -1.276 0.000 1.435 585 W CB -0.499 27.989 29.460 -1.619 0.000 1.296 585 W HN 1.001 nan 8.180 nan 0.000 0.401 586 H N 5.438 123.797 119.070 -1.185 0.000 2.899 586 H HA -0.321 4.235 4.556 0.000 0.000 0.282 586 H C -0.085 175.066 175.328 -0.295 0.000 1.198 586 H CA 1.704 57.230 56.048 -0.871 0.000 1.140 586 H CB -1.176 27.628 29.762 -1.596 0.000 1.317 586 H HN 0.859 nan 8.280 nan 0.000 0.375 587 Y N -2.890 117.203 120.300 -0.346 0.000 4.409 587 Y HA -0.347 4.203 4.550 -0.000 0.000 0.228 587 Y C 1.669 177.405 175.900 -0.273 0.000 1.108 587 Y CA 1.388 59.298 58.100 -0.317 0.000 1.955 587 Y CB -2.239 36.114 38.460 -0.179 0.000 1.615 587 Y HN 0.401 nan 8.280 nan 0.000 0.665 588 T N -2.138 112.315 114.554 -0.168 0.000 2.837 588 T HA 0.067 4.417 4.350 0.000 0.000 0.242 588 T C 0.981 175.621 174.700 -0.100 0.000 1.044 588 T CA 0.614 62.699 62.100 -0.025 0.000 1.202 588 T CB -0.201 68.742 68.868 0.124 0.000 0.905 588 T HN 0.428 nan 8.240 nan 0.000 0.413 589 S N 0.938 116.550 115.700 -0.147 0.000 2.525 589 S HA 0.631 5.101 4.470 0.000 0.000 0.290 589 S C -1.418 173.008 174.600 -0.290 0.000 1.152 589 S CA -0.957 57.188 58.200 -0.091 0.000 1.072 589 S CB 0.479 63.700 63.200 0.034 0.000 1.027 589 S HN 0.342 nan 8.310 nan 0.000 0.500 590 Y N 0.758 121.120 120.300 0.102 0.000 2.446 590 Y HA 0.709 5.259 4.550 0.000 0.000 0.338 590 Y C 0.729 176.688 175.900 0.099 0.000 1.055 590 Y CA -0.599 57.562 58.100 0.101 0.000 1.101 590 Y CB 2.325 40.846 38.460 0.101 0.000 1.221 590 Y HN 0.872 nan 8.280 nan 0.000 0.460 591 T N 2.592 117.288 114.554 0.237 0.000 3.237 591 T HA 0.480 4.830 4.350 0.000 0.000 0.319 591 T C -1.302 173.463 174.700 0.107 0.000 1.037 591 T CA -0.800 61.396 62.100 0.160 0.000 1.048 591 T CB 0.060 69.020 68.868 0.154 0.000 1.081 591 T HN 0.596 nan 8.240 nan 0.000 0.455 592 I N 4.269 124.887 120.570 0.079 0.000 2.363 592 I HA 0.483 4.653 4.170 0.000 0.000 0.292 592 I C 1.045 177.184 176.117 0.037 0.000 1.075 592 I CA -0.399 60.926 61.300 0.042 0.000 1.333 592 I CB 0.922 38.944 38.000 0.037 0.000 1.415 592 I HN 0.442 nan 8.210 nan 0.000 0.502 593 V N 3.546 123.472 119.914 0.019 0.000 3.646 593 V HA 0.775 4.895 4.120 0.000 0.000 0.277 593 V C 0.919 177.044 176.094 0.051 0.000 1.274 593 V CA 0.474 62.788 62.300 0.022 0.000 1.164 593 V CB -1.824 29.994 31.823 -0.008 0.000 0.926 593 V HN 1.290 nan 8.190 nan 0.000 0.442 594 G N -1.191 107.654 108.800 0.075 0.000 2.352 594 G HA2 0.653 4.613 3.960 0.000 0.000 0.283 594 G HA3 0.653 4.613 3.960 0.000 0.000 0.283 594 G C -1.105 173.883 174.900 0.147 0.000 1.308 594 G CA 0.177 45.358 45.100 0.135 0.000 0.892 594 G HN 1.330 nan 8.290 nan 0.000 0.504 595 A N -1.442 121.517 122.820 0.233 0.000 2.610 595 A HA 0.866 5.186 4.320 0.000 0.000 0.291 595 A C -1.758 175.964 177.584 0.230 0.000 1.086 595 A CA -0.194 51.924 52.037 0.134 0.000 0.677 595 A CB 1.716 20.605 19.000 -0.185 0.000 1.278 595 A HN 2.302 nan 8.150 nan 0.000 0.414 596 L N 0.852 122.123 121.223 0.079 0.000 2.276 596 L HA 0.680 5.020 4.340 0.000 0.000 0.286 596 L C -1.611 175.320 176.870 0.102 0.000 1.024 596 L CA -0.341 54.501 54.840 0.004 0.000 0.826 596 L CB -0.103 41.663 42.059 -0.487 0.000 1.211 596 L HN 0.540 nan 8.230 nan 0.000 0.422 597 Y N 4.260 124.598 120.300 0.065 0.000 2.313 597 Y HA 0.620 5.170 4.550 0.000 0.000 0.332 597 Y C 0.232 176.132 175.900 -0.001 0.000 1.071 597 Y CA -0.703 57.413 58.100 0.027 0.000 1.169 597 Y CB 1.557 40.009 38.460 -0.013 0.000 1.192 597 Y HN 0.402 nan 8.280 nan 0.000 0.487 598 V N 1.965 121.900 119.914 0.034 0.000 2.815 598 V HA 0.567 4.687 4.120 0.000 0.000 0.314 598 V C -0.296 175.518 176.094 -0.467 0.000 1.064 598 V CA -0.844 61.357 62.300 -0.164 0.000 0.952 598 V CB 2.114 33.963 31.823 0.044 0.000 1.020 598 V HN 0.758 nan 8.190 nan 0.000 0.439 599 T N 4.459 118.673 114.554 -0.568 0.000 3.050 599 T HA 0.437 4.787 4.350 0.000 0.000 0.310 599 T C -0.584 173.873 174.700 -0.404 0.000 0.978 599 T CA -0.532 61.113 62.100 -0.757 0.000 1.013 599 T CB 0.253 68.863 68.868 -0.430 0.000 1.000 599 T HN 0.709 nan 8.240 nan 0.000 0.447 600 W N 2.565 123.872 121.300 0.012 0.000 2.169 600 W HA 0.677 5.337 4.660 -0.000 0.000 0.447 600 W C 0.775 177.284 176.519 -0.015 0.000 1.829 600 W CA -1.123 56.215 57.345 -0.012 0.000 2.025 600 W CB 0.325 29.814 29.460 0.049 0.000 1.542 600 W HN 0.548 nan 8.180 nan 0.000 0.727 601 S N -1.589 114.332 115.700 0.367 0.000 2.099 601 S HA 0.063 4.533 4.470 0.000 0.000 0.253 601 S C -0.500 174.131 174.600 0.052 0.000 0.937 601 S CA 0.340 58.642 58.200 0.171 0.000 1.507 601 S CB -0.301 62.970 63.200 0.119 0.000 1.110 601 S HN 0.654 nan 8.310 nan 0.000 0.532 602 E N 0.000 120.229 120.200 0.049 0.000 2.725 602 E HA 0.000 4.350 4.350 0.000 0.000 0.291 602 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 602 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 602 E HN 0.000 nan 8.360 nan 0.000 0.440