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_E 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 0.000 175.319 175.328 -0.015 0.000 0.993 482 H CA 0.000 55.996 56.048 -0.086 0.000 1.023 482 H CB 0.000 29.666 29.762 -0.160 0.000 1.292 483 T N 1.183 115.800 114.554 0.106 0.000 2.809 483 T HA 0.362 4.711 4.350 -0.001 0.000 0.296 483 T C -0.959 173.810 174.700 0.116 0.000 1.015 483 T CA -0.313 61.807 62.100 0.034 0.000 0.954 483 T CB 0.101 69.045 68.868 0.127 0.000 0.950 483 T HN 0.614 nan 8.240 nan 0.000 0.450 484 D N 3.814 124.165 120.400 -0.081 0.000 2.340 484 D HA 0.546 5.186 4.640 -0.001 0.000 0.251 484 D C -0.178 176.095 176.300 -0.045 0.000 1.080 484 D CA -0.737 53.259 54.000 -0.007 0.000 0.971 484 D CB 0.868 41.649 40.800 -0.032 0.000 1.137 484 D HN 0.578 nan 8.370 nan 0.000 0.475 485 I N 0.843 121.352 120.570 -0.100 0.000 2.603 485 I HA 0.168 4.337 4.170 -0.001 0.000 0.276 485 I C -1.145 174.913 176.117 -0.098 0.000 1.133 485 I CA -1.089 60.132 61.300 -0.133 0.000 1.070 485 I CB 0.988 38.816 38.000 -0.287 0.000 1.215 485 I HN 0.203 nan 8.210 nan 0.000 0.487 486 N N 5.102 123.780 118.700 -0.036 0.000 2.438 486 N HA 0.065 4.804 4.740 -0.001 0.000 0.267 486 N C -0.647 174.906 175.510 0.072 0.000 1.222 486 N CA 0.077 53.128 53.050 0.002 0.000 0.930 486 N CB 0.292 38.767 38.487 -0.020 0.000 1.083 486 N HN 0.429 nan 8.380 nan 0.000 0.476 487 F N 2.992 122.933 119.950 -0.016 0.000 2.334 487 F HA 0.329 4.855 4.527 -0.002 0.000 0.365 487 F C -0.070 175.811 175.800 0.134 0.000 1.124 487 F CA -1.004 57.032 58.000 0.061 0.000 1.166 487 F CB -0.137 38.925 39.000 0.103 0.000 1.355 487 F HN 0.311 nan 8.300 nan 0.000 0.532 488 T N 3.028 117.403 114.554 -0.300 0.000 2.867 488 T HA 0.801 5.150 4.350 -0.001 0.000 0.282 488 T C -0.357 174.127 174.700 -0.360 0.000 1.000 488 T CA -0.724 61.180 62.100 -0.327 0.000 1.042 488 T CB 1.697 70.467 68.868 -0.164 0.000 0.973 488 T HN 0.833 nan 8.240 nan 0.000 0.465 489 A N 2.564 125.239 122.820 -0.242 0.000 2.409 489 A HA 0.628 4.947 4.320 -0.001 0.000 0.300 489 A C 0.091 177.676 177.584 0.001 0.000 1.273 489 A CA -0.784 51.215 52.037 -0.063 0.000 0.774 489 A CB 0.523 19.597 19.000 0.123 0.000 1.144 489 A HN 0.786 nan 8.150 nan 0.000 0.472 490 T N 2.068 116.578 114.554 -0.073 0.000 2.767 490 T HA 0.659 5.008 4.350 -0.001 0.000 0.284 490 T C 0.097 174.700 174.700 -0.162 0.000 0.973 490 T CA 0.094 62.117 62.100 -0.129 0.000 0.996 490 T CB 1.347 70.130 68.868 -0.141 0.000 0.927 490 T HN 1.060 nan 8.240 nan 0.000 0.456 491 A N 2.851 125.527 122.820 -0.241 0.000 2.386 491 A HA 0.834 5.153 4.320 -0.001 0.000 0.311 491 A C 0.157 177.265 177.584 -0.795 0.000 1.068 491 A CA -0.844 50.922 52.037 -0.451 0.000 0.743 491 A CB 1.230 20.005 19.000 -0.375 0.000 1.258 491 A HN 0.817 nan 8.150 nan 0.000 0.429 492 S N 0.184 115.352 115.700 -0.887 0.000 2.681 492 S HA 0.917 5.386 4.470 -0.001 0.000 0.299 492 S C -0.837 172.997 174.600 -1.278 0.000 1.113 492 S CA -0.522 57.119 58.200 -0.932 0.000 1.013 492 S CB 0.860 63.746 63.200 -0.523 0.000 1.076 492 S HN 0.516 nan 8.310 nan 0.000 0.534 493 F N -0.611 119.177 119.950 -0.270 0.000 2.556 493 F HA 0.737 5.264 4.527 -0.000 0.000 0.314 493 F C 0.671 176.308 175.800 -0.271 0.000 1.106 493 F CA -0.190 57.547 58.000 -0.439 0.000 0.911 493 F CB 2.153 40.726 39.000 -0.711 0.000 1.190 493 F HN 1.133 nan 8.300 nan 0.000 0.448 494 G N 1.319 110.048 108.800 -0.119 0.000 2.599 494 G HA2 0.317 4.276 3.960 -0.001 0.000 0.440 494 G HA3 0.317 4.276 3.960 -0.001 0.000 0.440 494 G C -0.034 174.846 174.900 -0.034 0.000 1.018 494 G CA -0.499 44.593 45.100 -0.013 0.000 1.311 494 G HN 1.175 nan 8.290 nan 0.000 0.604 495 G N 0.810 109.482 108.800 -0.212 0.000 3.086 495 G HA2 0.607 4.566 3.960 -0.001 0.000 0.159 495 G HA3 0.607 4.566 3.960 -0.001 0.000 0.159 495 G C 1.863 176.679 174.900 -0.139 0.000 1.654 495 G CA 0.994 45.869 45.100 -0.375 0.000 1.078 495 G HN 1.741 nan 8.290 nan 0.000 0.558 496 S N -2.122 113.509 115.700 -0.115 0.000 2.447 496 S HA -0.045 4.424 4.470 -0.001 0.000 0.233 496 S C 0.904 175.496 174.600 -0.014 0.000 1.006 496 S CA 0.832 59.003 58.200 -0.049 0.000 0.957 496 S CB -0.711 62.464 63.200 -0.042 0.000 0.773 496 S HN 0.983 nan 8.310 nan 0.000 0.507 497 C N 1.129 120.427 119.300 -0.003 0.000 2.516 497 C HA 0.644 5.104 4.460 -0.001 0.000 0.338 497 C C -0.880 174.172 174.990 0.103 0.000 1.132 497 C CA -1.427 57.616 59.018 0.042 0.000 1.310 497 C CB 0.078 27.836 27.740 0.031 0.000 1.898 497 C HN 0.487 nan 8.230 nan 0.000 0.452 498 Y N 5.696 125.993 120.300 -0.006 0.000 2.346 498 Y HA 0.514 5.064 4.550 -0.001 0.000 0.330 498 Y C 1.004 176.903 175.900 -0.001 0.000 1.178 498 Y CA 1.409 59.545 58.100 0.059 0.000 1.331 498 Y CB 0.915 39.371 38.460 -0.007 0.000 1.253 498 Y HN 0.931 nan 8.280 nan 0.000 0.529 499 V N 2.546 122.792 119.914 0.554 0.000 0.373 499 V HA -0.462 3.658 4.120 -0.001 0.000 0.092 499 V C 1.987 178.210 176.094 0.215 0.000 2.775 499 V CA 1.324 63.682 62.300 0.097 0.000 3.831 499 V CB -1.818 29.738 31.823 -0.444 0.000 1.082 499 V HN 0.910 nan 8.190 nan 0.000 1.140 500 C N 0.958 120.398 119.300 0.232 0.000 2.436 500 C HA 0.075 4.534 4.460 -0.001 0.000 0.277 500 C C 1.137 176.315 174.990 0.315 0.000 1.241 500 C CA 1.967 61.103 59.018 0.197 0.000 1.721 500 C CB -0.969 26.841 27.740 0.117 0.000 2.043 500 C HN 0.808 nan 8.230 nan 0.000 0.472 501 K N -0.364 120.252 120.400 0.361 0.000 2.551 501 K HA 0.458 4.777 4.320 -0.001 0.000 0.269 501 K C -3.323 173.277 176.600 -0.000 0.000 0.949 501 K CA -1.375 55.076 56.287 0.273 0.000 0.849 501 K CB 1.008 33.568 32.500 0.100 0.000 1.411 501 K HN -0.191 nan 8.250 nan 0.000 0.432 502 P HA -0.073 nan 4.420 nan 0.000 0.269 502 P C 0.041 177.165 177.300 -0.292 0.000 1.215 502 P CA -0.039 62.692 63.100 -0.615 0.000 0.780 502 P CB 0.459 31.724 31.700 -0.725 0.000 0.898 503 H N 1.558 120.392 119.070 -0.393 0.000 2.254 503 H HA -0.119 4.436 4.556 -0.001 0.000 0.294 503 H C 0.514 175.700 175.328 -0.238 0.000 1.071 503 H CA 1.799 57.690 56.048 -0.261 0.000 1.228 503 H CB 0.267 29.873 29.762 -0.260 0.000 1.358 503 H HN 0.493 nan 8.280 nan 0.000 0.495 504 Q N -0.020 119.721 119.800 -0.098 0.000 2.451 504 Q HA 0.481 4.821 4.340 -0.001 0.000 0.281 504 Q C -1.850 174.009 176.000 -0.234 0.000 1.099 504 Q CA -0.793 54.927 55.803 -0.139 0.000 0.806 504 Q CB 2.448 31.080 28.738 -0.176 0.000 1.419 504 Q HN 0.171 nan 8.270 nan 0.000 0.427 505 V N 3.368 123.189 119.914 -0.155 0.000 2.614 505 V HA 0.367 4.487 4.120 -0.001 0.000 0.281 505 V C -1.840 174.208 176.094 -0.077 0.000 1.031 505 V CA -0.721 61.496 62.300 -0.139 0.000 0.899 505 V CB 1.564 33.314 31.823 -0.122 0.000 1.037 505 V HN 0.821 nan 8.190 nan 0.000 0.456 506 N N 6.346 124.996 118.700 -0.084 0.000 2.475 506 N HA 0.473 5.212 4.740 -0.001 0.000 0.267 506 N C -0.477 175.016 175.510 -0.028 0.000 1.169 506 N CA 0.277 53.297 53.050 -0.049 0.000 0.947 506 N CB 1.036 39.486 38.487 -0.062 0.000 1.061 506 N HN 0.703 nan 8.380 nan 0.000 0.466 507 I N 0.222 120.803 120.570 0.018 0.000 2.412 507 I HA 0.407 4.576 4.170 -0.001 0.000 0.296 507 I C 0.398 176.572 176.117 0.095 0.000 0.987 507 I CA -0.469 60.866 61.300 0.059 0.000 1.180 507 I CB 1.708 39.806 38.000 0.164 0.000 1.340 507 I HN 0.275 nan 8.210 nan 0.000 0.455 508 S N 5.707 121.470 115.700 0.105 0.000 2.566 508 S HA 0.554 5.024 4.470 -0.001 0.000 0.273 508 S C -1.507 173.222 174.600 0.215 0.000 1.157 508 S CA -0.546 57.725 58.200 0.119 0.000 0.938 508 S CB 1.042 64.260 63.200 0.030 0.000 1.087 508 S HN 0.374 nan 8.310 nan 0.000 0.474 509 L N 4.831 126.180 121.223 0.211 0.000 2.287 509 L HA 0.487 4.827 4.340 -0.001 0.000 0.280 509 L C 0.358 177.288 176.870 0.099 0.000 1.055 509 L CA 0.344 55.298 54.840 0.191 0.000 0.863 509 L CB -0.569 41.599 42.059 0.182 0.000 1.245 509 L HN 0.961 nan 8.230 nan 0.000 0.432 510 N N 3.310 122.049 118.700 0.066 0.000 2.688 510 N HA -0.240 4.499 4.740 -0.001 0.000 0.258 510 N C 1.256 176.781 175.510 0.025 0.000 1.016 510 N CA 0.624 53.691 53.050 0.029 0.000 0.747 510 N CB -0.578 37.921 38.487 0.020 0.000 0.895 510 N HN 1.020 nan 8.380 nan 0.000 0.543 511 G N -0.980 107.833 108.800 0.022 0.000 2.550 511 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.233 511 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.233 511 G C 0.205 175.119 174.900 0.024 0.000 1.170 511 G CA 0.845 45.953 45.100 0.012 0.000 0.693 511 G HN 0.644 nan 8.290 nan 0.000 0.512 512 N N -0.552 118.170 118.700 0.037 0.000 2.643 512 N HA 0.546 5.285 4.740 -0.001 0.000 0.305 512 N C 1.311 176.858 175.510 0.062 0.000 1.283 512 N CA 0.044 53.118 53.050 0.040 0.000 0.946 512 N CB 0.539 39.046 38.487 0.033 0.000 1.149 512 N HN 0.323 nan 8.380 nan 0.000 0.600 513 T N -3.425 111.164 114.554 0.059 0.000 3.060 513 T HA 0.173 4.522 4.350 -0.001 0.000 0.249 513 T C 0.191 174.945 174.700 0.091 0.000 1.079 513 T CA -0.126 62.018 62.100 0.074 0.000 1.013 513 T CB -0.335 68.561 68.868 0.047 0.000 0.975 513 T HN 0.493 nan 8.240 nan 0.000 0.518 514 S N -0.662 115.092 115.700 0.089 0.000 2.565 514 S HA 0.693 5.162 4.470 -0.001 0.000 0.269 514 S C -1.682 172.989 174.600 0.119 0.000 1.153 514 S CA -0.802 57.464 58.200 0.110 0.000 0.835 514 S CB 2.063 65.305 63.200 0.070 0.000 1.122 514 S HN 0.226 nan 8.310 nan 0.000 0.462 515 V N 1.015 121.031 119.914 0.171 0.000 2.612 515 V HA 0.483 4.603 4.120 -0.001 0.000 0.301 515 V C -1.003 175.216 176.094 0.209 0.000 1.059 515 V CA -0.462 61.942 62.300 0.172 0.000 0.886 515 V CB 1.186 33.107 31.823 0.163 0.000 1.007 515 V HN 1.261 nan 8.190 nan 0.000 0.426 516 c N 6.046 124.726 118.600 0.133 0.000 2.307 516 c HA 0.573 5.143 4.570 -0.001 0.000 0.340 516 c C 0.390 174.553 174.090 0.120 0.000 1.275 516 c CA -0.838 55.554 56.329 0.105 0.000 1.811 516 c CB 0.934 43.474 42.510 0.050 0.000 2.372 516 c HN 0.642 nan 8.230 nan 0.000 0.531 517 V N 5.766 125.765 119.914 0.143 0.000 2.555 517 V HA 0.238 4.357 4.120 -0.001 0.000 0.286 517 V C 0.970 177.100 176.094 0.060 0.000 1.044 517 V CA 0.301 62.688 62.300 0.146 0.000 1.026 517 V CB 0.749 32.687 31.823 0.192 0.000 0.981 517 V HN 0.887 nan 8.190 nan 0.000 0.480 518 R N 1.477 122.008 120.500 0.052 0.000 2.476 518 R HA 0.168 4.507 4.340 -0.001 0.000 0.276 518 R C 0.464 176.767 176.300 0.006 0.000 0.941 518 R CA 0.107 56.220 56.100 0.022 0.000 1.088 518 R CB 0.985 31.299 30.300 0.023 0.000 1.216 518 R HN 0.698 nan 8.270 nan 0.000 0.533 519 T N -0.442 114.115 114.554 0.005 0.000 2.963 519 T HA 0.246 4.595 4.350 -0.001 0.000 0.328 519 T C -0.460 174.199 174.700 -0.068 0.000 1.048 519 T CA -0.324 61.763 62.100 -0.023 0.000 1.033 519 T CB 1.152 70.014 68.868 -0.010 0.000 1.010 519 T HN -0.054 nan 8.240 nan 0.000 0.469 520 S N 5.015 120.673 115.700 -0.071 0.000 2.558 520 S HA 0.233 4.702 4.470 -0.001 0.000 0.288 520 S C 0.047 174.612 174.600 -0.057 0.000 1.318 520 S CA 0.463 58.620 58.200 -0.071 0.000 1.056 520 S CB -0.307 62.875 63.200 -0.030 0.000 0.853 520 S HN 1.198 nan 8.310 nan 0.000 0.505 521 H N 1.253 120.225 119.070 -0.165 0.000 3.798 521 H HA -0.193 4.363 4.556 -0.001 0.000 0.255 521 H C -0.844 174.485 175.328 0.001 0.000 0.629 521 H CA 1.056 57.014 56.048 -0.149 0.000 0.740 521 H CB -1.854 27.831 29.762 -0.127 0.000 1.253 521 H HN 0.522 nan 8.280 nan 0.000 0.290 522 F N -0.216 119.719 119.950 -0.025 0.000 3.168 522 F HA 0.872 5.398 4.527 -0.002 0.000 0.330 522 F C -1.081 174.717 175.800 -0.003 0.000 1.220 522 F CA -1.402 56.645 58.000 0.078 0.000 0.960 522 F CB 0.737 39.811 39.000 0.124 0.000 1.501 522 F HN 0.711 nan 8.300 nan 0.000 0.521 523 S N 1.497 117.198 115.700 0.001 0.000 2.562 523 S HA 0.617 5.086 4.470 -0.001 0.000 0.274 523 S C -1.713 172.613 174.600 -0.457 0.000 1.160 523 S CA -0.493 57.572 58.200 -0.225 0.000 0.933 523 S CB 1.879 65.111 63.200 0.054 0.000 1.100 523 S HN 0.772 nan 8.310 nan 0.000 0.468 524 I N 3.988 124.201 120.570 -0.595 0.000 2.545 524 I HA 0.631 4.800 4.170 -0.001 0.000 0.292 524 I C -0.916 175.024 176.117 -0.296 0.000 1.040 524 I CA -0.756 60.197 61.300 -0.577 0.000 1.068 524 I CB 1.627 39.040 38.000 -0.979 0.000 1.251 524 I HN 0.900 nan 8.210 nan 0.000 0.424 525 R N 5.885 126.330 120.500 -0.093 0.000 2.725 525 R HA 0.369 4.708 4.340 -0.001 0.000 0.277 525 R C -2.182 174.317 176.300 0.331 0.000 0.987 525 R CA -0.777 55.402 56.100 0.131 0.000 0.901 525 R CB 1.834 32.173 30.300 0.066 0.000 1.207 525 R HN 0.538 nan 8.270 nan 0.000 0.463 526 Y N 3.613 124.117 120.300 0.340 0.000 2.385 526 Y HA 0.447 4.996 4.550 -0.001 0.000 0.341 526 Y C -1.025 174.942 175.900 0.112 0.000 0.965 526 Y CA -1.137 57.133 58.100 0.284 0.000 1.180 526 Y CB 0.635 39.259 38.460 0.273 0.000 1.139 526 Y HN 0.573 nan 8.280 nan 0.000 0.502 527 I N 7.576 127.893 120.570 -0.422 0.000 2.353 527 I HA 0.167 4.337 4.170 -0.001 0.000 0.293 527 I C -1.084 174.616 176.117 -0.694 0.000 0.992 527 I CA -0.858 60.156 61.300 -0.477 0.000 1.268 527 I CB 0.812 38.676 38.000 -0.226 0.000 1.387 527 I HN 0.569 nan 8.210 nan 0.000 0.478 528 Y N 6.691 126.587 120.300 -0.673 0.000 2.328 528 Y HA 0.491 5.041 4.550 -0.001 0.000 0.337 528 Y C -0.937 174.862 175.900 -0.168 0.000 0.966 528 Y CA -1.290 56.571 58.100 -0.399 0.000 1.136 528 Y CB 0.917 39.243 38.460 -0.224 0.000 1.170 528 Y HN 0.471 nan 8.280 nan 0.000 0.470 529 N N 6.187 124.621 118.700 -0.443 0.000 2.524 529 N HA 0.334 5.073 4.740 -0.001 0.000 0.261 529 N C -1.108 174.122 175.510 -0.468 0.000 0.998 529 N CA -0.550 52.244 53.050 -0.426 0.000 0.915 529 N CB 1.140 39.487 38.487 -0.235 0.000 1.187 529 N HN 0.601 nan 8.380 nan 0.000 0.507 530 R N 0.788 121.009 120.500 -0.465 0.000 2.265 530 R HA 0.345 4.684 4.340 -0.001 0.000 0.314 530 R C -0.096 176.160 176.300 -0.072 0.000 1.053 530 R CA -0.703 55.293 56.100 -0.174 0.000 0.931 530 R CB 0.935 31.235 30.300 -0.000 0.000 1.024 530 R HN 0.227 nan 8.270 nan 0.000 0.457 531 V N 1.499 121.366 119.914 -0.079 0.000 2.461 531 V HA 0.181 4.300 4.120 -0.001 0.000 0.275 531 V C 0.546 176.667 176.094 0.045 0.000 1.047 531 V CA -1.134 61.130 62.300 -0.060 0.000 0.955 531 V CB 0.724 32.469 31.823 -0.131 0.000 0.988 531 V HN 0.562 nan 8.190 nan 0.000 0.471 532 K N 3.310 123.730 120.400 0.033 0.000 2.511 532 K HA -0.024 4.296 4.320 -0.001 0.000 0.277 532 K C 1.196 177.850 176.600 0.091 0.000 1.025 532 K CA 0.949 57.274 56.287 0.064 0.000 1.112 532 K CB 0.545 33.064 32.500 0.031 0.000 0.859 532 K HN 1.056 nan 8.250 nan 0.000 0.485 533 S N 1.600 117.388 115.700 0.147 0.000 2.613 533 S HA 0.163 4.633 4.470 -0.001 0.000 0.235 533 S C 1.246 175.929 174.600 0.138 0.000 1.073 533 S CA 0.657 58.961 58.200 0.172 0.000 0.899 533 S CB 0.581 63.964 63.200 0.304 0.000 0.818 533 S HN 0.857 nan 8.310 nan 0.000 0.484 534 G N 1.026 109.898 108.800 0.121 0.000 2.421 534 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.188 534 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.188 534 G C 0.084 175.029 174.900 0.074 0.000 1.001 534 G CA 0.123 45.273 45.100 0.082 0.000 0.693 534 G HN 1.498 nan 8.290 nan 0.000 0.479 535 S N 0.105 115.866 115.700 0.101 0.000 2.532 535 S HA 0.736 5.206 4.470 -0.001 0.000 0.301 535 S C -1.990 172.652 174.600 0.070 0.000 1.083 535 S CA -1.150 57.084 58.200 0.057 0.000 1.025 535 S CB 2.810 66.010 63.200 0.000 0.000 1.056 535 S HN -0.052 nan 8.310 nan 0.000 0.494 536 P HA 0.153 nan 4.420 nan 0.000 0.251 536 P C 1.356 178.704 177.300 0.080 0.000 1.251 536 P CA 0.439 63.570 63.100 0.051 0.000 0.763 536 P CB -0.555 31.162 31.700 0.029 0.000 1.067 537 G N 0.085 108.938 108.800 0.088 0.000 2.418 537 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.217 537 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.217 537 G C 0.377 175.501 174.900 0.373 0.000 1.158 537 G CA 0.193 45.409 45.100 0.194 0.000 0.771 537 G HN 0.229 nan 8.290 nan 0.000 0.545 538 D N -0.032 120.524 120.400 0.260 0.000 2.390 538 D HA 0.240 4.880 4.640 -0.001 0.000 0.236 538 D C 1.429 177.765 176.300 0.060 0.000 1.189 538 D CA 1.416 55.440 54.000 0.040 0.000 0.887 538 D CB 0.924 41.731 40.800 0.013 0.000 1.198 538 D HN 0.489 nan 8.370 nan 0.000 0.444 539 S N -1.379 114.330 115.700 0.014 0.000 2.154 539 S HA -0.229 4.240 4.470 -0.001 0.000 0.247 539 S C 1.052 175.601 174.600 -0.084 0.000 1.170 539 S CA 1.018 59.235 58.200 0.028 0.000 1.419 539 S CB -1.836 61.403 63.200 0.065 0.000 1.768 539 S HN 0.337 nan 8.310 nan 0.000 0.587 540 S N -0.401 115.182 115.700 -0.195 0.000 2.539 540 S HA 0.332 4.801 4.470 -0.001 0.000 0.221 540 S C -0.108 173.941 174.600 -0.919 0.000 0.987 540 S CA -0.279 57.612 58.200 -0.515 0.000 0.929 540 S CB -0.160 62.722 63.200 -0.530 0.000 0.832 540 S HN 0.618 nan 8.310 nan 0.000 0.492 541 W N 2.720 123.689 121.300 -0.551 0.000 2.332 541 W HA 0.395 5.055 4.660 0.000 0.000 0.306 541 W C -0.302 175.997 176.519 -0.367 0.000 1.149 541 W CA -0.428 56.699 57.345 -0.362 0.000 1.271 541 W CB 0.444 29.653 29.460 -0.418 0.000 1.243 541 W HN 0.242 nan 8.180 nan 0.000 0.459 542 H N 4.250 123.504 119.070 0.306 0.000 2.547 542 H HA 0.485 5.040 4.556 -0.001 0.000 0.342 542 H C -0.428 174.861 175.328 -0.064 0.000 1.048 542 H CA -0.765 55.369 56.048 0.143 0.000 1.204 542 H CB 1.465 31.261 29.762 0.058 0.000 1.493 542 H HN 0.175 nan 8.280 nan 0.000 0.511 543 I N 4.787 125.082 120.570 -0.459 0.000 2.389 543 I HA 0.258 4.427 4.170 -0.001 0.000 0.288 543 I C -1.007 174.869 176.117 -0.402 0.000 0.999 543 I CA -0.885 60.069 61.300 -0.576 0.000 1.129 543 I CB 0.523 38.177 38.000 -0.575 0.000 1.288 543 I HN 0.582 nan 8.210 nan 0.000 0.444 544 Y N 5.791 126.017 120.300 -0.124 0.000 2.669 544 Y HA 0.788 5.337 4.550 -0.001 0.000 0.335 544 Y C -1.078 174.676 175.900 -0.243 0.000 1.116 544 Y CA -1.790 56.242 58.100 -0.115 0.000 1.081 544 Y CB 1.064 39.504 38.460 -0.034 0.000 1.297 544 Y HN 0.370 nan 8.280 nan 0.000 0.484 545 L N 0.472 121.640 121.223 -0.092 0.000 2.313 545 L HA 0.713 5.052 4.340 -0.001 0.000 0.283 545 L C -0.704 176.215 176.870 0.082 0.000 1.013 545 L CA -1.053 53.731 54.840 -0.093 0.000 0.816 545 L CB 1.899 43.773 42.059 -0.307 0.000 1.236 545 L HN 0.688 nan 8.230 nan 0.000 0.419 546 K N 1.740 122.231 120.400 0.151 0.000 2.136 546 K HA 0.273 4.592 4.320 -0.001 0.000 0.237 546 K C 0.654 177.299 176.600 0.076 0.000 1.048 546 K CA -0.183 56.171 56.287 0.113 0.000 0.880 546 K CB 0.539 33.094 32.500 0.092 0.000 1.105 546 K HN 0.892 nan 8.250 nan 0.000 0.507 547 S N -1.300 114.422 115.700 0.036 0.000 2.671 547 S HA 0.703 5.173 4.470 -0.001 0.000 0.272 547 S C 0.479 175.003 174.600 -0.128 0.000 1.174 547 S CA -0.149 58.058 58.200 0.013 0.000 1.004 547 S CB 1.449 64.648 63.200 -0.002 0.000 1.077 547 S HN 0.826 nan 8.310 nan 0.000 0.553 548 G N -0.608 108.011 108.800 -0.302 0.000 2.725 548 G HA2 0.234 4.194 3.960 -0.001 0.000 0.098 548 G HA3 0.234 4.194 3.960 -0.001 0.000 0.098 548 G C 0.486 175.155 174.900 -0.385 0.000 1.188 548 G CA 0.204 45.121 45.100 -0.305 0.000 1.237 548 G HN 0.602 nan 8.290 nan 0.000 0.596 549 T N 0.374 114.685 114.554 -0.405 0.000 2.802 549 T HA -0.062 4.287 4.350 -0.001 0.000 0.269 549 T C 1.029 175.563 174.700 -0.277 0.000 1.062 549 T CA 1.892 63.816 62.100 -0.293 0.000 1.133 549 T CB -1.024 67.699 68.868 -0.242 0.000 0.852 549 T HN 1.021 nan 8.240 nan 0.000 0.485 550 c N -1.489 116.841 118.600 -0.450 0.000 3.154 550 c HA 0.647 5.216 4.570 -0.001 0.000 0.312 550 c C -1.632 172.195 174.090 -0.438 0.000 1.349 550 c CA -2.202 53.904 56.329 -0.372 0.000 1.518 550 c CB 0.950 43.210 42.510 -0.418 0.000 1.934 550 c HN 0.042 nan 8.230 nan 0.000 0.462 551 P HA -0.053 nan 4.420 nan 0.000 0.210 551 P C 0.515 177.804 177.300 -0.019 0.000 1.185 551 P CA 1.126 64.182 63.100 -0.074 0.000 0.924 551 P CB -0.236 31.541 31.700 0.129 0.000 0.786 552 F N -1.883 118.203 119.950 0.227 0.000 2.485 552 F HA 0.363 4.890 4.527 -0.001 0.000 0.327 552 F C 1.510 177.572 175.800 0.435 0.000 1.203 552 F CA -0.373 57.795 58.000 0.280 0.000 1.295 552 F CB -0.398 38.773 39.000 0.285 0.000 1.191 552 F HN -0.229 nan 8.300 nan 0.000 0.588 553 S N 0.286 116.333 115.700 0.580 0.000 2.780 553 S HA 0.446 4.916 4.470 -0.001 0.000 0.248 553 S C -0.700 174.324 174.600 0.705 0.000 1.036 553 S CA -0.334 58.283 58.200 0.696 0.000 1.061 553 S CB -0.785 62.673 63.200 0.430 0.000 1.037 553 S HN 0.667 nan 8.310 nan 0.000 0.584 567 c N 4.037 122.450 118.600 -0.312 0.000 2.848 567 c HA 0.792 5.361 4.570 -0.001 0.000 0.317 567 c C -0.605 173.121 174.090 -0.605 0.000 1.260 567 c CA -0.624 55.535 56.329 -0.284 0.000 1.656 567 c CB 1.809 44.251 42.510 -0.113 0.000 2.174 567 c HN 0.517 nan 8.230 nan 0.000 0.479 568 F N 0.576 120.541 119.950 0.024 0.000 2.579 568 F HA 0.715 5.241 4.527 -0.002 0.000 0.324 568 F C 0.435 176.249 175.800 0.024 0.000 1.058 568 F CA -0.432 57.575 58.000 0.012 0.000 0.944 568 F CB 1.664 40.656 39.000 -0.013 0.000 1.245 568 F HN 0.466 nan 8.300 nan 0.000 0.477 569 S N 0.332 116.169 115.700 0.228 0.000 2.582 569 S HA 0.335 4.805 4.470 -0.001 0.000 0.287 569 S C -0.823 173.894 174.600 0.196 0.000 1.146 569 S CA -0.680 57.614 58.200 0.156 0.000 0.941 569 S CB 0.946 64.180 63.200 0.057 0.000 1.115 569 S HN 0.636 nan 8.310 nan 0.000 0.458 570 T N 2.539 117.202 114.554 0.182 0.000 2.855 570 T HA 0.388 4.737 4.350 -0.001 0.000 0.322 570 T C 0.289 174.975 174.700 -0.024 0.000 1.088 570 T CA 0.613 62.817 62.100 0.173 0.000 1.104 570 T CB 0.427 69.389 68.868 0.157 0.000 0.996 570 T HN 1.362 nan 8.240 nan 0.000 0.549 571 V N 1.207 121.027 119.914 -0.155 0.000 3.598 571 V HA -0.166 3.953 4.120 -0.001 0.000 0.514 571 V C 0.318 175.851 176.094 -0.934 0.000 0.682 571 V CA 0.023 62.080 62.300 -0.405 0.000 2.068 571 V CB 0.042 31.751 31.823 -0.190 0.000 2.488 571 V HN 0.999 nan 8.190 nan 0.000 0.512 572 E N 3.515 123.231 120.200 -0.807 0.000 2.376 572 E HA 0.432 4.782 4.350 -0.001 0.000 0.266 572 E C -0.456 175.955 176.600 -0.315 0.000 1.009 572 E CA -0.148 55.834 56.400 -0.696 0.000 0.902 572 E CB 1.380 30.930 29.700 -0.250 0.000 0.972 572 E HN 0.548 nan 8.360 nan 0.000 0.439 573 V N 4.578 124.391 119.914 -0.169 0.000 2.638 573 V HA 0.222 4.342 4.120 -0.001 0.000 0.306 573 V C -2.308 173.786 176.094 -0.001 0.000 1.052 573 V CA -2.240 60.021 62.300 -0.065 0.000 0.885 573 V CB 1.627 33.410 31.823 -0.065 0.000 0.999 573 V HN 0.588 nan 8.190 nan 0.000 0.424 574 P HA 0.164 nan 4.420 nan 0.000 0.258 574 P C 0.774 178.109 177.300 0.058 0.000 1.172 574 P CA 1.614 64.739 63.100 0.042 0.000 0.762 574 P CB 0.172 31.897 31.700 0.042 0.000 0.764 575 G N 2.160 111.019 108.800 0.099 0.000 2.341 575 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.278 575 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.278 575 G C 0.503 175.345 174.900 -0.097 0.000 1.111 575 G CA 0.135 45.350 45.100 0.192 0.000 0.982 575 G HN 0.660 nan 8.290 nan 0.000 0.502 576 S N -1.830 113.833 115.700 -0.062 0.000 2.301 576 S HA 0.696 5.166 4.470 -0.001 0.000 0.245 576 S C 1.186 175.671 174.600 -0.191 0.000 1.191 576 S CA 0.326 58.422 58.200 -0.174 0.000 1.032 576 S CB 1.870 65.131 63.200 0.101 0.000 1.104 576 S HN 1.496 nan 8.310 nan 0.000 0.453 577 c N 1.087 119.570 118.600 -0.194 0.000 4.006 577 c HA 0.337 4.906 4.570 -0.001 0.000 0.347 577 c C -0.455 173.395 174.090 -0.400 0.000 2.891 577 c CA -0.666 55.502 56.329 -0.269 0.000 1.532 577 c CB -2.117 40.273 42.510 -0.199 0.000 2.817 577 c HN 0.863 nan 8.230 nan 0.000 0.352 578 N N 1.645 120.086 118.700 -0.432 0.000 2.822 578 N HA -0.182 4.558 4.740 -0.001 0.000 0.307 578 N C -0.771 174.502 175.510 -0.395 0.000 1.153 578 N CA 0.723 53.465 53.050 -0.512 0.000 0.852 578 N CB -0.253 37.966 38.487 -0.447 0.000 1.039 578 N HN 0.576 nan 8.380 nan 0.000 0.597 579 F N 2.676 122.511 119.950 -0.192 0.000 2.439 579 F HA 0.213 4.739 4.527 -0.001 0.000 0.356 579 F C -1.484 174.236 175.800 -0.133 0.000 1.161 579 F CA -1.926 56.006 58.000 -0.113 0.000 1.151 579 F CB 0.510 39.499 39.000 -0.017 0.000 1.222 579 F HN 0.240 nan 8.300 nan 0.000 0.558 580 P HA 0.186 nan 4.420 nan 0.000 0.282 580 P C -0.857 176.450 177.300 0.011 0.000 1.249 580 P CA -0.501 62.587 63.100 -0.021 0.000 0.806 580 P CB 1.974 33.645 31.700 -0.050 0.000 0.984 581 L N 2.336 123.570 121.223 0.017 0.000 2.264 581 L HA 0.358 4.698 4.340 -0.001 0.000 0.289 581 L C 0.443 177.261 176.870 -0.087 0.000 1.044 581 L CA -0.101 54.718 54.840 -0.035 0.000 0.807 581 L CB 0.459 42.535 42.059 0.028 0.000 1.192 581 L HN 0.393 nan 8.230 nan 0.000 0.425 582 E N 3.563 123.625 120.200 -0.229 0.000 2.171 582 E HA 0.738 5.088 4.350 -0.001 0.000 0.271 582 E C -1.403 174.903 176.600 -0.490 0.000 0.916 582 E CA -0.794 55.437 56.400 -0.282 0.000 0.774 582 E CB 1.474 31.042 29.700 -0.220 0.000 1.128 582 E HN 0.692 nan 8.360 nan 0.000 0.403 583 A N 3.470 126.191 122.820 -0.165 0.000 2.331 583 A HA 0.630 4.949 4.320 -0.001 0.000 0.320 583 A C -0.675 177.027 177.584 0.198 0.000 1.138 583 A CA -0.515 51.512 52.037 -0.017 0.000 0.790 583 A CB 1.999 21.041 19.000 0.069 0.000 1.206 583 A HN 0.497 nan 8.150 nan 0.000 0.470 584 T N 1.480 116.180 114.554 0.243 0.000 2.952 584 T HA 0.456 4.805 4.350 -0.001 0.000 0.305 584 T C -1.939 172.548 174.700 -0.354 0.000 1.064 584 T CA -0.160 61.910 62.100 -0.050 0.000 1.008 584 T CB 0.675 69.332 68.868 -0.351 0.000 1.078 584 T HN 0.675 nan 8.240 nan 0.000 0.459 585 W N 6.426 127.118 121.300 -1.013 0.000 2.317 585 W HA 0.398 5.058 4.660 -0.001 0.000 0.327 585 W C 0.880 177.083 176.519 -0.528 0.000 1.036 585 W CA -0.132 56.462 57.345 -1.253 0.000 1.419 585 W CB -0.516 27.962 29.460 -1.637 0.000 1.253 585 W HN 1.011 nan 8.180 nan 0.000 0.392 586 H N 5.317 123.692 119.070 -1.158 0.000 2.899 586 H HA -0.318 4.238 4.556 -0.001 0.000 0.282 586 H C -0.075 175.105 175.328 -0.246 0.000 1.198 586 H CA 1.680 57.227 56.048 -0.835 0.000 1.140 586 H CB -1.191 27.627 29.762 -1.574 0.000 1.317 586 H HN 0.853 nan 8.280 nan 0.000 0.375 587 Y N -2.827 117.269 120.300 -0.340 0.000 4.490 587 Y HA -0.344 4.205 4.550 -0.001 0.000 0.233 587 Y C 1.653 177.382 175.900 -0.286 0.000 1.101 587 Y CA 1.363 59.278 58.100 -0.308 0.000 2.010 587 Y CB -2.242 36.115 38.460 -0.172 0.000 1.622 587 Y HN 0.389 nan 8.280 nan 0.000 0.675 588 T N -2.030 112.415 114.554 -0.181 0.000 2.837 588 T HA 0.062 4.411 4.350 -0.001 0.000 0.242 588 T C 0.976 175.599 174.700 -0.127 0.000 1.044 588 T CA 0.625 62.701 62.100 -0.041 0.000 1.202 588 T CB -0.194 68.742 68.868 0.113 0.000 0.905 588 T HN 0.429 nan 8.240 nan 0.000 0.413 589 S N 0.922 116.520 115.700 -0.170 0.000 2.489 589 S HA 0.628 5.098 4.470 -0.001 0.000 0.291 589 S C -1.416 172.997 174.600 -0.313 0.000 1.151 589 S CA -0.952 57.178 58.200 -0.116 0.000 1.082 589 S CB 0.465 63.677 63.200 0.021 0.000 1.019 589 S HN 0.345 nan 8.310 nan 0.000 0.492 590 Y N 0.854 121.215 120.300 0.102 0.000 2.446 590 Y HA 0.701 5.250 4.550 -0.001 0.000 0.338 590 Y C 0.738 176.696 175.900 0.098 0.000 1.055 590 Y CA -0.567 57.593 58.100 0.099 0.000 1.101 590 Y CB 2.362 40.881 38.460 0.098 0.000 1.221 590 Y HN 0.870 nan 8.280 nan 0.000 0.460 591 T N 2.747 117.440 114.554 0.233 0.000 3.237 591 T HA 0.483 4.832 4.350 -0.001 0.000 0.319 591 T C -1.289 173.474 174.700 0.106 0.000 1.037 591 T CA -0.801 61.395 62.100 0.159 0.000 1.048 591 T CB 0.064 69.025 68.868 0.154 0.000 1.081 591 T HN 0.588 nan 8.240 nan 0.000 0.455 592 I N 4.272 124.889 120.570 0.078 0.000 2.379 592 I HA 0.494 4.663 4.170 -0.001 0.000 0.290 592 I C 1.055 177.194 176.117 0.037 0.000 1.063 592 I CA -0.375 60.950 61.300 0.041 0.000 1.351 592 I CB 0.985 39.006 38.000 0.035 0.000 1.410 592 I HN 0.444 nan 8.210 nan 0.000 0.505 593 V N 3.387 123.313 119.914 0.019 0.000 3.649 593 V HA 0.782 4.901 4.120 -0.001 0.000 0.275 593 V C 0.918 177.043 176.094 0.052 0.000 1.281 593 V CA 0.523 62.837 62.300 0.023 0.000 1.143 593 V CB -1.631 30.188 31.823 -0.006 0.000 0.892 593 V HN 1.265 nan 8.190 nan 0.000 0.441 594 G N -1.096 107.748 108.800 0.074 0.000 2.351 594 G HA2 0.673 4.633 3.960 -0.001 0.000 0.279 594 G HA3 0.673 4.633 3.960 -0.001 0.000 0.279 594 G C -1.199 173.786 174.900 0.142 0.000 1.297 594 G CA 0.193 45.372 45.100 0.132 0.000 0.886 594 G HN 1.221 nan 8.290 nan 0.000 0.493 595 A N -1.436 121.520 122.820 0.227 0.000 2.602 595 A HA 0.866 5.185 4.320 -0.001 0.000 0.290 595 A C -1.778 175.946 177.584 0.233 0.000 1.114 595 A CA -0.316 51.802 52.037 0.134 0.000 0.683 595 A CB 1.734 20.627 19.000 -0.179 0.000 1.281 595 A HN 2.252 nan 8.150 nan 0.000 0.416 596 L N 0.753 122.027 121.223 0.084 0.000 2.280 596 L HA 0.678 5.018 4.340 -0.001 0.000 0.287 596 L C -1.627 175.311 176.870 0.115 0.000 1.023 596 L CA -0.333 54.510 54.840 0.004 0.000 0.819 596 L CB -0.033 41.741 42.059 -0.474 0.000 1.212 596 L HN 0.544 nan 8.230 nan 0.000 0.420 597 Y N 4.306 124.643 120.300 0.062 0.000 2.320 597 Y HA 0.642 5.192 4.550 0.000 0.000 0.334 597 Y C 0.164 176.060 175.900 -0.007 0.000 1.055 597 Y CA -0.806 57.309 58.100 0.025 0.000 1.143 597 Y CB 1.668 40.118 38.460 -0.016 0.000 1.193 597 Y HN 0.397 nan 8.280 nan 0.000 0.477 598 V N 1.930 121.864 119.914 0.032 0.000 2.769 598 V HA 0.568 4.687 4.120 -0.001 0.000 0.312 598 V C -0.311 175.489 176.094 -0.490 0.000 1.061 598 V CA -0.836 61.358 62.300 -0.175 0.000 0.931 598 V CB 2.109 33.955 31.823 0.039 0.000 1.010 598 V HN 0.762 nan 8.190 nan 0.000 0.433 599 T N 4.508 118.705 114.554 -0.595 0.000 3.050 599 T HA 0.451 4.801 4.350 -0.001 0.000 0.310 599 T C -0.627 173.814 174.700 -0.432 0.000 0.978 599 T CA -0.523 61.100 62.100 -0.795 0.000 1.013 599 T CB 0.280 68.875 68.868 -0.455 0.000 1.000 599 T HN 0.709 nan 8.240 nan 0.000 0.447 600 W N 2.563 123.869 121.300 0.010 0.000 2.169 600 W HA 0.685 5.344 4.660 -0.000 0.000 0.447 600 W C 0.753 177.263 176.519 -0.015 0.000 1.829 600 W CA -1.169 56.169 57.345 -0.012 0.000 2.025 600 W CB 0.442 29.932 29.460 0.050 0.000 1.542 600 W HN 0.549 nan 8.180 nan 0.000 0.727 601 S N -1.544 114.376 115.700 0.367 0.000 2.067 601 S HA 0.071 4.540 4.470 -0.001 0.000 0.249 601 S C -0.500 174.132 174.600 0.054 0.000 0.916 601 S CA 0.350 58.654 58.200 0.173 0.000 1.458 601 S CB -0.255 63.016 63.200 0.119 0.000 1.037 601 S HN 0.655 nan 8.310 nan 0.000 0.483 602 E N 0.000 120.230 120.200 0.050 0.000 2.725 602 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 602 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 602 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 602 E HN 0.000 nan 8.360 nan 0.000 0.440