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 3e9u_1_A DATA FIRST_RESID 548 DATA SEQUENCE MGRGSEFGIF AFTDSVFEIT ESVGRFELKV MRYSGARGTV IVPYWTENDT DATA SEQUENCE ATESKDYEGA RGELVFENNE SEKFIDLFIL EESSYEKDVS FKVHIGEPRL DATA SEQUENCE APDDGLAAKI KEVEKKPVQD LTELDRILLL SKPRNGELTT AYVRIRESQE DATA SEQUENCE FKATVDKLVA KA 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 548 M HA 0.000 nan 4.480 nan 0.000 0.227 548 M C 0.000 176.307 176.300 0.011 0.000 1.140 548 M CA 0.000 55.303 55.300 0.006 0.000 0.988 548 M CB 0.000 32.601 32.600 0.001 0.000 1.302 549 G N -0.170 108.634 108.800 0.007 0.000 2.510 549 G HA2 0.426 4.384 3.960 -0.002 0.000 0.280 549 G HA3 0.426 4.384 3.960 -0.002 0.000 0.280 549 G C 0.288 175.180 174.900 -0.012 0.000 1.386 549 G CA -0.150 44.948 45.100 -0.004 0.000 1.047 549 G HN 0.783 nan 8.290 nan 0.000 0.527 550 R N -1.230 119.257 120.500 -0.021 0.000 2.189 550 R HA 0.076 4.415 4.340 -0.002 0.000 0.223 550 R C 1.201 177.477 176.300 -0.039 0.000 1.092 550 R CA 1.028 57.108 56.100 -0.033 0.000 0.989 550 R CB -0.279 30.000 30.300 -0.035 0.000 0.876 550 R HN 0.504 nan 8.270 nan 0.000 0.457 551 G N -1.689 107.091 108.800 -0.032 0.000 2.788 551 G HA2 0.494 4.453 3.960 -0.002 0.000 0.293 551 G HA3 0.494 4.453 3.960 -0.002 0.000 0.293 551 G C -1.488 173.394 174.900 -0.031 0.000 1.305 551 G CA -0.428 44.649 45.100 -0.038 0.000 1.005 551 G HN 0.118 nan 8.290 nan 0.000 0.496 552 S N -1.933 113.739 115.700 -0.046 0.000 2.587 552 S HA 0.368 4.837 4.470 -0.002 0.000 0.269 552 S C -0.052 174.480 174.600 -0.112 0.000 1.154 552 S CA -0.352 57.822 58.200 -0.043 0.000 0.824 552 S CB 1.843 65.049 63.200 0.009 0.000 1.118 552 S HN 0.651 nan 8.310 nan 0.000 0.462 553 E N 0.387 120.462 120.200 -0.208 0.000 2.460 553 E HA 0.219 4.568 4.350 -0.002 0.000 0.200 553 E C 0.243 176.578 176.600 -0.442 0.000 1.011 553 E CA 0.256 56.424 56.400 -0.386 0.000 0.912 553 E CB 0.120 29.473 29.700 -0.579 0.000 0.953 553 E HN 0.648 nan 8.360 nan 0.000 0.494 554 F N -1.006 118.931 119.950 -0.022 0.000 2.505 554 F HA 0.314 4.840 4.527 -0.002 0.000 0.289 554 F C 1.619 177.403 175.800 -0.026 0.000 1.101 554 F CA 0.788 58.795 58.000 0.011 0.000 1.446 554 F CB 0.517 39.555 39.000 0.062 0.000 1.123 554 F HN 0.057 nan 8.300 nan 0.000 0.564 555 G N -0.436 108.296 108.800 -0.114 0.000 2.573 555 G HA2 0.392 4.351 3.960 -0.002 0.000 0.178 555 G HA3 0.392 4.351 3.960 -0.002 0.000 0.178 555 G C -0.556 174.209 174.900 -0.225 0.000 1.706 555 G CA -0.224 44.810 45.100 -0.110 0.000 0.760 555 G HN -0.062 nan 8.290 nan 0.000 0.778 556 I N 1.500 121.819 120.570 -0.419 0.000 2.410 556 I HA 0.453 4.622 4.170 -0.002 0.000 0.286 556 I C -1.480 174.414 176.117 -0.372 0.000 1.009 556 I CA -0.497 60.660 61.300 -0.238 0.000 1.111 556 I CB 1.932 39.899 38.000 -0.056 0.000 1.262 556 I HN 0.042 nan 8.210 nan 0.000 0.443 557 F N 5.253 125.170 119.950 -0.056 0.000 2.444 557 F HA 0.832 5.358 4.527 -0.002 0.000 0.342 557 F C 0.422 176.167 175.800 -0.092 0.000 1.121 557 F CA -0.476 57.434 58.000 -0.149 0.000 0.997 557 F CB 1.814 40.646 39.000 -0.280 0.000 1.130 557 F HN 0.485 nan 8.300 nan 0.000 0.454 558 A N 2.349 125.212 122.820 0.071 0.000 2.601 558 A HA 0.732 5.051 4.320 -0.002 0.000 0.291 558 A C -1.506 176.056 177.584 -0.036 0.000 1.075 558 A CA -0.791 51.257 52.037 0.018 0.000 0.671 558 A CB 0.604 19.707 19.000 0.173 0.000 1.277 558 A HN 0.425 nan 8.150 nan 0.000 0.417 559 F N 0.282 120.305 119.950 0.122 0.000 2.440 559 F HA 0.345 4.871 4.527 -0.002 0.000 0.323 559 F C 2.111 178.027 175.800 0.193 0.000 1.192 559 F CA 0.904 58.979 58.000 0.125 0.000 1.252 559 F CB 0.569 39.659 39.000 0.150 0.000 1.214 559 F HN 0.626 nan 8.300 nan 0.000 0.578 560 T N -0.113 114.708 114.554 0.445 0.000 2.821 560 T HA -0.077 4.272 4.350 -0.002 0.000 0.267 560 T C -0.011 174.831 174.700 0.236 0.000 1.046 560 T CA 1.694 63.991 62.100 0.328 0.000 1.139 560 T CB -0.376 68.668 68.868 0.294 0.000 0.871 560 T HN 0.733 nan 8.240 nan 0.000 0.454 561 D N -1.546 118.984 120.400 0.216 0.000 2.838 561 D HA 0.200 4.839 4.640 -0.002 0.000 0.334 561 D C 0.695 176.992 176.300 -0.005 0.000 1.315 561 D CA -0.051 53.962 54.000 0.021 0.000 0.917 561 D CB 0.429 41.147 40.800 -0.136 0.000 1.435 561 D HN 0.070 nan 8.370 nan 0.000 0.517 562 S N -1.309 114.353 115.700 -0.063 0.000 2.501 562 S HA 0.249 4.718 4.470 -0.002 0.000 0.220 562 S C 0.635 175.215 174.600 -0.033 0.000 0.997 562 S CA 0.057 58.278 58.200 0.035 0.000 0.919 562 S CB 0.111 63.382 63.200 0.117 0.000 0.778 562 S HN 0.384 nan 8.310 nan 0.000 0.523 563 V N 1.820 121.498 119.914 -0.393 0.000 2.525 563 V HA 0.677 4.796 4.120 -0.002 0.000 0.299 563 V C -1.808 173.853 176.094 -0.722 0.000 1.034 563 V CA -0.956 61.136 62.300 -0.348 0.000 0.863 563 V CB 1.473 33.176 31.823 -0.200 0.000 0.999 563 V HN 0.415 nan 8.190 nan 0.000 0.423 564 F N 3.466 123.369 119.950 -0.078 0.000 2.599 564 F HA 0.660 5.186 4.527 -0.001 0.000 0.311 564 F C -0.074 175.627 175.800 -0.165 0.000 1.076 564 F CA -0.668 57.275 58.000 -0.095 0.000 0.937 564 F CB 2.203 41.162 39.000 -0.069 0.000 1.282 564 F HN 0.381 nan 8.300 nan 0.000 0.460 565 E N 3.647 123.851 120.200 0.006 0.000 2.281 565 E HA 0.494 4.843 4.350 -0.002 0.000 0.266 565 E C -1.605 174.908 176.600 -0.144 0.000 0.893 565 E CA -0.522 55.828 56.400 -0.083 0.000 0.798 565 E CB 1.583 31.253 29.700 -0.050 0.000 1.245 565 E HN 0.616 nan 8.360 nan 0.000 0.410 566 I N -0.003 120.443 120.570 -0.207 0.000 3.067 566 I HA 0.644 4.813 4.170 -0.002 0.000 0.312 566 I C -0.571 175.494 176.117 -0.086 0.000 1.073 566 I CA -0.573 60.623 61.300 -0.174 0.000 1.016 566 I CB 1.545 39.368 38.000 -0.295 0.000 1.227 566 I HN 0.536 nan 8.210 nan 0.000 0.456 567 T N 2.466 116.994 114.554 -0.043 0.000 2.422 567 T HA -0.102 4.247 4.350 -0.002 0.000 0.524 567 T C 0.668 175.355 174.700 -0.022 0.000 0.835 567 T CA 1.052 63.135 62.100 -0.028 0.000 2.787 567 T CB -1.119 67.738 68.868 -0.020 0.000 1.749 567 T HN 1.014 nan 8.240 nan 0.000 0.524 568 E N 0.458 120.652 120.200 -0.010 0.000 2.516 568 E HA 0.072 4.421 4.350 -0.002 0.000 0.199 568 E C 1.382 177.974 176.600 -0.013 0.000 1.069 568 E CA 0.800 57.197 56.400 -0.006 0.000 0.876 568 E CB 0.187 29.875 29.700 -0.020 0.000 0.843 568 E HN 0.487 nan 8.360 nan 0.000 0.530 569 S N 0.090 115.782 115.700 -0.013 0.000 2.556 569 S HA 0.055 4.523 4.470 -0.002 0.000 0.216 569 S C 1.429 176.039 174.600 0.017 0.000 0.970 569 S CA -0.157 58.037 58.200 -0.010 0.000 0.912 569 S CB 0.847 64.039 63.200 -0.013 0.000 0.790 569 S HN 0.210 nan 8.310 nan 0.000 0.504 570 V N 1.403 121.333 119.914 0.028 0.000 3.041 570 V HA 0.095 4.214 4.120 -0.002 0.000 0.260 570 V C 1.614 177.757 176.094 0.082 0.000 1.105 570 V CA 1.515 63.845 62.300 0.050 0.000 1.125 570 V CB -0.859 30.988 31.823 0.040 0.000 0.730 570 V HN 0.618 nan 8.190 nan 0.000 0.479 571 G N 0.533 109.389 108.800 0.094 0.000 3.879 571 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.318 571 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.318 571 G C 0.570 175.597 174.900 0.212 0.000 1.344 571 G CA 0.531 45.715 45.100 0.140 0.000 1.024 571 G HN 0.657 nan 8.290 nan 0.000 0.681 572 R N 0.695 121.299 120.500 0.173 0.000 2.295 572 R HA 0.594 4.933 4.340 -0.002 0.000 0.324 572 R C -1.478 174.848 176.300 0.043 0.000 0.968 572 R CA -0.691 55.437 56.100 0.046 0.000 0.837 572 R CB 0.499 30.770 30.300 -0.050 0.000 1.133 572 R HN 0.406 nan 8.270 nan 0.000 0.450 573 F N 4.597 124.456 119.950 -0.152 0.000 2.411 573 F HA 0.290 4.815 4.527 -0.002 0.000 0.352 573 F C -0.129 175.569 175.800 -0.171 0.000 1.123 573 F CA -0.701 57.226 58.000 -0.122 0.000 1.044 573 F CB 1.164 40.124 39.000 -0.066 0.000 1.135 573 F HN 0.426 nan 8.300 nan 0.000 0.461 574 E N 7.354 127.161 120.200 -0.655 0.000 2.105 574 E HA 0.161 4.510 4.350 -0.002 0.000 0.285 574 E C -1.127 174.990 176.600 -0.806 0.000 1.055 574 E CA -0.664 55.405 56.400 -0.551 0.000 0.843 574 E CB 2.096 31.544 29.700 -0.421 0.000 1.067 574 E HN 0.488 nan 8.360 nan 0.000 0.398 575 L N 3.446 124.302 121.223 -0.612 0.000 2.280 575 L HA 0.237 4.576 4.340 -0.002 0.000 0.287 575 L C -0.074 176.639 176.870 -0.262 0.000 1.023 575 L CA -0.398 54.085 54.840 -0.596 0.000 0.819 575 L CB 0.957 42.664 42.059 -0.587 0.000 1.212 575 L HN 0.282 nan 8.230 nan 0.000 0.420 576 K N 3.986 124.236 120.400 -0.250 0.000 2.368 576 K HA 0.364 4.683 4.320 -0.002 0.000 0.282 576 K C -1.218 175.270 176.600 -0.188 0.000 1.035 576 K CA -0.389 55.618 56.287 -0.468 0.000 0.973 576 K CB 0.746 33.005 32.500 -0.402 0.000 0.957 576 K HN 0.550 nan 8.250 nan 0.000 0.474 577 V N 6.356 126.110 119.914 -0.267 0.000 2.328 577 V HA 0.210 4.329 4.120 -0.002 0.000 0.278 577 V C -0.072 175.978 176.094 -0.075 0.000 1.021 577 V CA -0.757 61.459 62.300 -0.139 0.000 0.838 577 V CB 1.119 32.900 31.823 -0.070 0.000 0.999 577 V HN 0.842 nan 8.190 nan 0.000 0.447 578 M N 5.146 124.645 119.600 -0.169 0.000 2.249 578 M HA 0.426 4.904 4.480 -0.002 0.000 0.351 578 M C 0.014 176.032 176.300 -0.471 0.000 1.180 578 M CA 0.102 55.177 55.300 -0.375 0.000 1.127 578 M CB 0.752 32.941 32.600 -0.686 0.000 1.546 578 M HN 0.580 nan 8.290 nan 0.000 0.461 579 R N 3.624 123.805 120.500 -0.531 0.000 2.239 579 R HA 0.321 4.660 4.340 -0.002 0.000 0.332 579 R C -1.859 174.060 176.300 -0.635 0.000 0.988 579 R CA -0.314 55.326 56.100 -0.768 0.000 0.859 579 R CB 0.436 30.358 30.300 -0.630 0.000 1.148 579 R HN 0.691 nan 8.270 nan 0.000 0.482 580 Y N 1.928 121.980 120.300 -0.413 0.000 2.352 580 Y HA 0.175 4.724 4.550 -0.002 0.000 0.326 580 Y C 0.663 176.410 175.900 -0.255 0.000 1.166 580 Y CA -0.156 57.793 58.100 -0.252 0.000 1.182 580 Y CB 1.945 40.295 38.460 -0.183 0.000 1.216 580 Y HN 0.761 nan 8.280 nan 0.000 0.474 581 S N 2.316 118.015 115.700 -0.003 0.000 3.488 581 S HA 0.015 4.483 4.470 -0.002 0.000 0.492 581 S C -0.212 174.325 174.600 -0.105 0.000 0.779 581 S CA 0.507 58.678 58.200 -0.049 0.000 1.378 581 S CB -1.629 61.547 63.200 -0.040 0.000 0.924 581 S HN 2.195 nan 8.310 nan 0.000 0.719 582 G N 2.598 111.336 108.800 -0.103 0.000 3.405 582 G HA2 0.342 4.301 3.960 -0.002 0.000 0.676 582 G HA3 0.342 4.301 3.960 -0.002 0.000 0.676 582 G C 0.296 175.126 174.900 -0.117 0.000 1.039 582 G CA 0.272 45.301 45.100 -0.119 0.000 0.855 582 G HN 2.138 nan 8.290 nan 0.000 0.443 583 A N 2.518 125.294 122.820 -0.073 0.000 2.411 583 A HA 0.576 4.895 4.320 -0.002 0.000 0.251 583 A C 1.365 178.976 177.584 0.045 0.000 1.317 583 A CA 0.514 52.539 52.037 -0.020 0.000 0.904 583 A CB 0.024 19.026 19.000 0.002 0.000 0.993 583 A HN 0.895 nan 8.150 nan 0.000 0.504 584 R N 0.796 121.303 120.500 0.011 0.000 2.491 584 R HA 0.453 4.792 4.340 -0.002 0.000 0.283 584 R C 0.909 177.378 176.300 0.282 0.000 1.072 584 R CA 1.241 57.375 56.100 0.056 0.000 1.048 584 R CB -0.474 29.751 30.300 -0.125 0.000 0.983 584 R HN 1.098 nan 8.270 nan 0.000 0.450 585 G N 1.894 110.847 108.800 0.256 0.000 2.760 585 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.246 585 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.246 585 G C -0.868 174.157 174.900 0.207 0.000 1.359 585 G CA -0.292 44.971 45.100 0.272 0.000 0.861 585 G HN 1.025 nan 8.290 nan 0.000 0.541 586 T N -2.481 112.160 114.554 0.145 0.000 2.770 586 T HA 0.678 5.027 4.350 -0.002 0.000 0.283 586 T C -0.349 174.411 174.700 0.100 0.000 0.988 586 T CA -0.326 61.855 62.100 0.136 0.000 0.957 586 T CB 1.730 70.654 68.868 0.094 0.000 0.930 586 T HN 1.487 nan 8.240 nan 0.000 0.443 587 V N 4.704 124.703 119.914 0.143 0.000 2.487 587 V HA 0.477 4.596 4.120 -0.002 0.000 0.298 587 V C -0.183 175.910 176.094 -0.001 0.000 1.028 587 V CA -0.972 61.341 62.300 0.022 0.000 0.860 587 V CB 1.440 33.260 31.823 -0.005 0.000 0.991 587 V HN 0.886 nan 8.190 nan 0.000 0.427 588 I N 4.890 125.426 120.570 -0.056 0.000 2.395 588 I HA 0.352 4.521 4.170 -0.002 0.000 0.289 588 I C -0.131 175.912 176.117 -0.125 0.000 1.023 588 I CA 0.142 61.424 61.300 -0.029 0.000 1.350 588 I CB 1.553 39.543 38.000 -0.016 0.000 1.409 588 I HN 0.312 nan 8.210 nan 0.000 0.507 589 V N 8.720 128.601 119.914 -0.054 0.000 2.407 589 V HA 0.407 4.526 4.120 -0.002 0.000 0.291 589 V C -2.320 173.826 176.094 0.087 0.000 1.018 589 V CA -1.750 60.494 62.300 -0.093 0.000 0.842 589 V CB 1.451 33.159 31.823 -0.192 0.000 0.996 589 V HN 0.556 nan 8.190 nan 0.000 0.426 590 P HA 0.402 nan 4.420 nan 0.000 0.278 590 P C -1.426 176.061 177.300 0.312 0.000 1.238 590 P CA -0.126 63.076 63.100 0.169 0.000 0.794 590 P CB 0.416 32.225 31.700 0.182 0.000 0.955 591 Y N 0.021 120.478 120.300 0.261 0.000 2.562 591 Y HA 0.834 5.383 4.550 -0.002 0.000 0.345 591 Y C -1.583 174.580 175.900 0.439 0.000 1.045 591 Y CA -1.412 56.828 58.100 0.234 0.000 1.028 591 Y CB 1.307 39.832 38.460 0.108 0.000 1.297 591 Y HN 0.647 nan 8.280 nan 0.000 0.463 592 W N 0.484 121.963 121.300 0.299 0.000 3.213 592 W HA 0.746 5.404 4.660 -0.002 0.000 0.318 592 W C -1.962 174.735 176.519 0.297 0.000 1.248 592 W CA -1.192 56.293 57.345 0.233 0.000 1.187 592 W CB 1.389 30.934 29.460 0.143 0.000 1.403 592 W HN 0.743 nan 8.180 nan 0.000 0.556 593 T N 1.907 116.721 114.554 0.433 0.000 2.934 593 T HA 0.481 4.830 4.350 -0.002 0.000 0.283 593 T C -1.246 173.700 174.700 0.410 0.000 1.005 593 T CA -0.234 62.069 62.100 0.339 0.000 1.041 593 T CB 1.251 70.377 68.868 0.431 0.000 1.042 593 T HN 0.588 nan 8.240 nan 0.000 0.505 594 E N 2.129 122.528 120.200 0.333 0.000 2.335 594 E HA 0.218 4.567 4.350 -0.002 0.000 0.280 594 E C -0.984 175.829 176.600 0.355 0.000 0.918 594 E CA -0.614 56.009 56.400 0.373 0.000 0.765 594 E CB 1.212 31.171 29.700 0.431 0.000 1.218 594 E HN 0.717 nan 8.360 nan 0.000 0.425 595 N N 2.769 121.686 118.700 0.363 0.000 2.454 595 N HA -0.029 4.710 4.740 -0.002 0.000 0.254 595 N C -0.358 175.311 175.510 0.266 0.000 1.228 595 N CA 0.425 53.679 53.050 0.340 0.000 0.900 595 N CB 0.673 39.312 38.487 0.253 0.000 1.089 595 N HN 0.482 nan 8.380 nan 0.000 0.449 596 D N -0.239 120.313 120.400 0.253 0.000 3.100 596 D HA 0.150 4.789 4.640 -0.002 0.000 0.197 596 D C 1.121 177.520 176.300 0.165 0.000 1.362 596 D CA 0.363 54.480 54.000 0.194 0.000 1.477 596 D CB -0.072 40.840 40.800 0.186 0.000 1.048 596 D HN 0.365 nan 8.370 nan 0.000 0.186 597 T N 0.299 114.943 114.554 0.150 0.000 2.937 597 T HA 0.384 4.733 4.350 -0.002 0.000 0.260 597 T C 0.855 175.649 174.700 0.157 0.000 1.051 597 T CA 0.625 62.800 62.100 0.126 0.000 1.141 597 T CB -0.196 68.728 68.868 0.094 0.000 0.879 597 T HN 0.354 nan 8.240 nan 0.000 0.459 598 A N 1.819 124.770 122.820 0.219 0.000 2.440 598 A HA 0.520 4.839 4.320 -0.002 0.000 0.251 598 A C 0.425 178.218 177.584 0.348 0.000 1.089 598 A CA -0.171 52.036 52.037 0.283 0.000 0.779 598 A CB 0.174 19.402 19.000 0.381 0.000 1.022 598 A HN 0.220 nan 8.150 nan 0.000 0.492 599 T N 0.384 115.073 114.554 0.226 0.000 2.855 599 T HA 0.296 4.645 4.350 -0.002 0.000 0.281 599 T C 0.930 175.516 174.700 -0.190 0.000 1.007 599 T CA -0.261 61.895 62.100 0.094 0.000 1.009 599 T CB 1.219 70.112 68.868 0.042 0.000 0.983 599 T HN 0.778 nan 8.240 nan 0.000 0.455 600 E N 2.846 122.827 120.200 -0.366 0.000 2.153 600 E HA -0.100 4.249 4.350 -0.002 0.000 0.194 600 E C 2.137 178.442 176.600 -0.491 0.000 0.988 600 E CA 1.547 57.476 56.400 -0.786 0.000 0.811 600 E CB -0.347 29.089 29.700 -0.440 0.000 0.746 600 E HN 0.873 nan 8.360 nan 0.000 0.466 601 S N 0.397 115.943 115.700 -0.257 0.000 2.461 601 S HA -0.076 4.393 4.470 -0.002 0.000 0.228 601 S C 1.878 176.386 174.600 -0.154 0.000 1.005 601 S CA 1.077 59.172 58.200 -0.174 0.000 0.942 601 S CB -0.004 63.133 63.200 -0.104 0.000 0.776 601 S HN 0.086 nan 8.310 nan 0.000 0.514 602 K N -0.427 119.882 120.400 -0.153 0.000 2.353 602 K HA 0.068 4.387 4.320 -0.002 0.000 0.206 602 K C 0.608 177.164 176.600 -0.073 0.000 1.191 602 K CA 0.463 56.696 56.287 -0.091 0.000 0.897 602 K CB 0.298 32.769 32.500 -0.049 0.000 1.283 602 K HN 0.133 nan 8.250 nan 0.000 0.477 603 D N -0.236 120.132 120.400 -0.053 0.000 2.216 603 D HA 0.001 4.640 4.640 -0.002 0.000 0.208 603 D C 0.037 176.383 176.300 0.077 0.000 0.960 603 D CA 0.905 54.934 54.000 0.049 0.000 0.861 603 D CB 0.435 41.332 40.800 0.163 0.000 0.985 603 D HN 0.221 nan 8.370 nan 0.000 0.493 604 Y N -0.634 119.550 120.300 -0.194 0.000 2.609 604 Y HA 0.559 5.108 4.550 -0.002 0.000 0.336 604 Y C -1.004 174.787 175.900 -0.182 0.000 1.129 604 Y CA -1.389 56.560 58.100 -0.251 0.000 1.040 604 Y CB 0.685 38.737 38.460 -0.681 0.000 1.310 604 Y HN -0.378 nan 8.280 nan 0.000 0.460 605 E N 1.045 121.192 120.200 -0.088 0.000 2.266 605 E HA 0.470 4.819 4.350 -0.002 0.000 0.277 605 E C -0.029 176.569 176.600 -0.004 0.000 1.018 605 E CA -0.700 55.633 56.400 -0.112 0.000 0.840 605 E CB 1.348 31.064 29.700 0.027 0.000 1.082 605 E HN 0.976 nan 8.360 nan 0.000 0.395 606 G N 1.410 110.162 108.800 -0.080 0.000 2.340 606 G HA2 0.361 4.320 3.960 -0.002 0.000 0.245 606 G HA3 0.361 4.320 3.960 -0.002 0.000 0.245 606 G C -0.657 174.369 174.900 0.211 0.000 1.294 606 G CA -0.189 44.973 45.100 0.104 0.000 0.896 606 G HN 0.465 nan 8.290 nan 0.000 0.522 607 A N 3.155 126.161 122.820 0.310 0.000 2.343 607 A HA 0.878 5.197 4.320 -0.002 0.000 0.316 607 A C 0.020 177.821 177.584 0.362 0.000 1.104 607 A CA -0.788 51.464 52.037 0.358 0.000 0.768 607 A CB 1.507 20.759 19.000 0.419 0.000 1.213 607 A HN 0.743 nan 8.150 nan 0.000 0.456 608 R N 1.227 121.846 120.500 0.199 0.000 2.535 608 R HA 0.616 4.955 4.340 -0.002 0.000 0.274 608 R C -0.012 176.086 176.300 -0.336 0.000 1.090 608 R CA 0.539 56.614 56.100 -0.041 0.000 0.930 608 R CB 2.153 32.486 30.300 0.056 0.000 1.223 608 R HN 1.630 nan 8.270 nan 0.000 0.441 609 G N 1.746 110.066 108.800 -0.801 0.000 2.399 609 G HA2 0.146 4.105 3.960 -0.002 0.000 0.256 609 G HA3 0.146 4.105 3.960 -0.002 0.000 0.256 609 G C -1.676 172.862 174.900 -0.604 0.000 1.236 609 G CA -0.729 44.012 45.100 -0.597 0.000 0.914 609 G HN 0.431 nan 8.290 nan 0.000 0.482 610 E N -0.552 119.545 120.200 -0.171 0.000 2.314 610 E HA 0.569 4.917 4.350 -0.002 0.000 0.272 610 E C -1.026 175.714 176.600 0.232 0.000 0.884 610 E CA -0.655 55.784 56.400 0.065 0.000 0.753 610 E CB 2.757 32.472 29.700 0.024 0.000 1.213 610 E HN 0.382 nan 8.360 nan 0.000 0.432 611 L N 2.150 123.534 121.223 0.269 0.000 2.295 611 L HA 0.453 4.792 4.340 -0.002 0.000 0.285 611 L C -0.641 176.296 176.870 0.112 0.000 1.035 611 L CA -1.014 53.916 54.840 0.150 0.000 0.806 611 L CB 1.362 43.488 42.059 0.111 0.000 1.214 611 L HN 0.236 nan 8.230 nan 0.000 0.426 612 V N 3.643 123.562 119.914 0.009 0.000 2.328 612 V HA 0.318 4.437 4.120 -0.002 0.000 0.278 612 V C -0.322 175.769 176.094 -0.004 0.000 1.021 612 V CA -0.318 62.014 62.300 0.054 0.000 0.838 612 V CB 0.768 32.611 31.823 0.033 0.000 0.999 612 V HN 0.390 nan 8.190 nan 0.000 0.447 613 F N 3.443 123.407 119.950 0.024 0.000 2.391 613 F HA 0.430 4.956 4.527 -0.001 0.000 0.359 613 F C 1.126 176.969 175.800 0.071 0.000 1.122 613 F CA -0.367 57.674 58.000 0.068 0.000 1.120 613 F CB 0.946 40.041 39.000 0.159 0.000 1.142 613 F HN 0.465 nan 8.300 nan 0.000 0.483 614 E N 1.577 121.883 120.200 0.177 0.000 3.196 614 E HA -0.027 4.322 4.350 -0.002 0.000 0.268 614 E C 1.080 177.772 176.600 0.154 0.000 1.430 614 E CA -0.177 56.302 56.400 0.132 0.000 1.176 614 E CB 0.184 29.927 29.700 0.073 0.000 1.228 614 E HN 0.589 nan 8.360 nan 0.000 0.730 615 N N 0.210 118.977 118.700 0.111 0.000 2.188 615 N HA -0.128 4.611 4.740 -0.002 0.000 0.184 615 N C 0.397 175.962 175.510 0.091 0.000 1.018 615 N CA 0.831 53.944 53.050 0.105 0.000 0.858 615 N CB 0.164 38.698 38.487 0.079 0.000 0.989 615 N HN 0.195 nan 8.380 nan 0.000 0.426 616 N N 0.849 119.595 118.700 0.076 0.000 2.235 616 N HA 0.111 4.850 4.740 -0.002 0.000 0.231 616 N C -1.069 174.483 175.510 0.070 0.000 1.177 616 N CA 0.051 53.136 53.050 0.059 0.000 0.874 616 N CB 0.706 39.215 38.487 0.037 0.000 1.097 616 N HN 0.275 nan 8.380 nan 0.000 0.518 617 E N 0.290 120.556 120.200 0.110 0.000 2.180 617 E HA 0.105 4.454 4.350 -0.002 0.000 0.283 617 E C 0.412 177.141 176.600 0.216 0.000 1.061 617 E CA -0.049 56.428 56.400 0.129 0.000 0.861 617 E CB 0.684 30.448 29.700 0.106 0.000 1.056 617 E HN 0.159 nan 8.360 nan 0.000 0.407 618 S N 2.265 118.041 115.700 0.126 0.000 2.539 618 S HA 0.130 4.599 4.470 -0.002 0.000 0.221 618 S C 0.297 174.953 174.600 0.094 0.000 0.987 618 S CA -0.358 57.887 58.200 0.076 0.000 0.929 618 S CB 0.386 63.564 63.200 -0.037 0.000 0.832 618 S HN 0.414 nan 8.310 nan 0.000 0.492 619 E N 0.488 120.752 120.200 0.106 0.000 2.308 619 E HA 0.558 4.907 4.350 -0.002 0.000 0.275 619 E C -1.287 175.172 176.600 -0.235 0.000 0.890 619 E CA -0.773 55.598 56.400 -0.048 0.000 0.754 619 E CB 1.577 31.191 29.700 -0.143 0.000 1.207 619 E HN -0.019 nan 8.360 nan 0.000 0.426 620 K N 1.758 121.894 120.400 -0.440 0.000 2.512 620 K HA 0.554 4.873 4.320 -0.002 0.000 0.263 620 K C -1.435 174.812 176.600 -0.589 0.000 0.966 620 K CA -0.732 55.230 56.287 -0.542 0.000 0.851 620 K CB 1.622 33.552 32.500 -0.950 0.000 1.395 620 K HN 0.364 nan 8.250 nan 0.000 0.440 621 F N 1.186 120.991 119.950 -0.241 0.000 2.551 621 F HA 0.508 5.033 4.527 -0.002 0.000 0.316 621 F C 0.338 175.959 175.800 -0.299 0.000 1.089 621 F CA -0.857 56.995 58.000 -0.246 0.000 0.915 621 F CB 1.370 40.228 39.000 -0.236 0.000 1.186 621 F HN 0.183 nan 8.300 nan 0.000 0.456 622 I N 3.154 123.612 120.570 -0.188 0.000 2.315 622 I HA 0.230 4.398 4.170 -0.002 0.000 0.291 622 I C -0.631 175.333 176.117 -0.256 0.000 1.006 622 I CA -0.557 60.552 61.300 -0.319 0.000 1.265 622 I CB 0.632 38.363 38.000 -0.448 0.000 1.387 622 I HN 0.428 nan 8.210 nan 0.000 0.475 623 D N 6.048 126.294 120.400 -0.256 0.000 2.264 623 D HA 0.296 4.935 4.640 -0.002 0.000 0.249 623 D C 0.784 176.837 176.300 -0.412 0.000 1.070 623 D CA -0.275 53.460 54.000 -0.441 0.000 0.912 623 D CB 2.197 42.655 40.800 -0.570 0.000 1.193 623 D HN 0.377 nan 8.370 nan 0.000 0.427 624 L N 0.507 121.443 121.223 -0.478 0.000 2.115 624 L HA 0.136 4.475 4.340 -0.002 0.000 0.200 624 L C 0.338 177.386 176.870 0.297 0.000 1.094 624 L CA 0.690 55.522 54.840 -0.014 0.000 0.769 624 L CB 0.002 42.184 42.059 0.204 0.000 0.931 624 L HN 0.251 nan 8.230 nan 0.000 0.455 625 F N -0.947 119.076 119.950 0.122 0.000 2.557 625 F HA 0.481 5.007 4.527 -0.002 0.000 0.336 625 F C -0.112 175.751 175.800 0.103 0.000 1.058 625 F CA -1.156 56.911 58.000 0.113 0.000 0.988 625 F CB 1.008 40.047 39.000 0.065 0.000 1.275 625 F HN -0.247 nan 8.300 nan 0.000 0.488 626 I N 2.318 123.065 120.570 0.296 0.000 2.378 626 I HA 0.299 4.468 4.170 -0.002 0.000 0.291 626 I C -0.903 175.285 176.117 0.118 0.000 0.992 626 I CA -0.359 61.053 61.300 0.186 0.000 1.154 626 I CB 1.201 39.298 38.000 0.162 0.000 1.315 626 I HN 0.229 nan 8.210 nan 0.000 0.448 627 L N 5.633 126.898 121.223 0.069 0.000 2.290 627 L HA 0.296 4.635 4.340 -0.002 0.000 0.284 627 L C 0.307 177.173 176.870 -0.006 0.000 1.078 627 L CA -0.386 54.464 54.840 0.017 0.000 0.815 627 L CB 0.639 42.687 42.059 -0.019 0.000 1.162 627 L HN 0.540 nan 8.230 nan 0.000 0.435 628 E N 3.645 123.830 120.200 -0.026 0.000 2.257 628 E HA 0.040 4.389 4.350 -0.002 0.000 0.278 628 E C -0.011 176.534 176.600 -0.092 0.000 1.049 628 E CA -0.036 56.325 56.400 -0.065 0.000 0.876 628 E CB 0.638 30.294 29.700 -0.073 0.000 1.035 628 E HN 0.614 nan 8.360 nan 0.000 0.419 629 E N 2.555 122.683 120.200 -0.120 0.000 2.968 629 E HA 0.184 4.533 4.350 -0.002 0.000 0.202 629 E C -0.562 175.906 176.600 -0.220 0.000 0.979 629 E CA -0.411 55.907 56.400 -0.138 0.000 1.192 629 E CB 0.046 29.690 29.700 -0.094 0.000 1.059 629 E HN 0.328 nan 8.360 nan 0.000 0.470 630 S N 0.900 116.404 115.700 -0.326 0.000 3.410 630 S HA -0.171 4.298 4.470 -0.002 0.000 0.369 630 S C 0.020 174.316 174.600 -0.506 0.000 0.961 630 S CA 0.906 58.744 58.200 -0.605 0.000 1.248 630 S CB -1.429 61.399 63.200 -0.619 0.000 0.914 630 S HN 0.549 nan 8.310 nan 0.000 0.497 631 S N 0.414 115.928 115.700 -0.311 0.000 2.580 631 S HA 0.347 4.815 4.470 -0.002 0.000 0.274 631 S C 0.937 175.515 174.600 -0.037 0.000 1.329 631 S CA -0.646 57.423 58.200 -0.217 0.000 1.036 631 S CB 0.431 63.581 63.200 -0.083 0.000 0.919 631 S HN 0.455 nan 8.310 nan 0.000 0.515 632 Y N 0.733 121.152 120.300 0.198 0.000 2.314 632 Y HA 0.164 4.713 4.550 -0.002 0.000 0.293 632 Y C 1.222 177.198 175.900 0.127 0.000 1.129 632 Y CA 0.426 58.645 58.100 0.198 0.000 1.201 632 Y CB 0.137 38.666 38.460 0.115 0.000 0.999 632 Y HN 0.607 nan 8.280 nan 0.000 0.541 633 E N 0.326 120.668 120.200 0.236 0.000 2.311 633 E HA 0.388 4.736 4.350 -0.002 0.000 0.281 633 E C -1.483 175.176 176.600 0.099 0.000 0.905 633 E CA -0.823 55.667 56.400 0.151 0.000 0.778 633 E CB 1.394 31.181 29.700 0.145 0.000 1.240 633 E HN 0.170 nan 8.360 nan 0.000 0.410 634 K N 1.952 122.395 120.400 0.072 0.000 2.557 634 K HA 0.497 4.816 4.320 -0.002 0.000 0.261 634 K C -1.926 174.701 176.600 0.045 0.000 0.932 634 K CA -0.913 55.406 56.287 0.054 0.000 0.829 634 K CB 1.891 34.416 32.500 0.042 0.000 1.358 634 K HN 0.220 nan 8.250 nan 0.000 0.430 635 D N 2.621 123.047 120.400 0.043 0.000 2.336 635 D HA 0.423 5.061 4.640 -0.002 0.000 0.248 635 D C -1.872 174.454 176.300 0.042 0.000 1.326 635 D CA -0.409 53.611 54.000 0.034 0.000 0.973 635 D CB 1.737 42.552 40.800 0.026 0.000 1.255 635 D HN 0.405 nan 8.370 nan 0.000 0.558 636 V N 2.210 122.156 119.914 0.053 0.000 3.087 636 V HA 0.847 4.966 4.120 -0.002 0.000 0.306 636 V C -1.111 175.041 176.094 0.097 0.000 1.187 636 V CA -0.326 62.023 62.300 0.081 0.000 0.999 636 V CB 2.263 34.144 31.823 0.097 0.000 1.049 636 V HN 0.698 nan 8.190 nan 0.000 0.431 637 S N 4.042 119.817 115.700 0.126 0.000 2.550 637 S HA 0.881 5.350 4.470 -0.002 0.000 0.270 637 S C -1.264 173.448 174.600 0.186 0.000 1.145 637 S CA -0.607 57.659 58.200 0.109 0.000 0.852 637 S CB 1.980 65.195 63.200 0.025 0.000 1.119 637 S HN 1.505 nan 8.310 nan 0.000 0.465 638 F N -0.338 119.554 119.950 -0.096 0.000 2.650 638 F HA 0.881 5.407 4.527 -0.002 0.000 0.320 638 F C -0.996 174.684 175.800 -0.199 0.000 1.091 638 F CA -1.161 56.733 58.000 -0.178 0.000 0.962 638 F CB 1.078 39.743 39.000 -0.559 0.000 1.363 638 F HN 0.668 nan 8.300 nan 0.000 0.482 639 K N 1.242 121.551 120.400 -0.152 0.000 2.156 639 K HA 0.732 5.051 4.320 -0.002 0.000 0.250 639 K C -1.590 174.714 176.600 -0.493 0.000 0.955 639 K CA -1.290 54.712 56.287 -0.475 0.000 0.855 639 K CB 2.582 34.802 32.500 -0.466 0.000 1.101 639 K HN 0.663 nan 8.250 nan 0.000 0.434 640 V N 3.229 122.716 119.914 -0.712 0.000 2.577 640 V HA 0.388 4.506 4.120 -0.002 0.000 0.303 640 V C -1.377 174.377 176.094 -0.567 0.000 1.042 640 V CA -0.461 61.525 62.300 -0.523 0.000 0.872 640 V CB 1.313 32.988 31.823 -0.246 0.000 0.998 640 V HN 0.762 nan 8.190 nan 0.000 0.423 641 H N 6.352 125.190 119.070 -0.387 0.000 2.573 641 H HA 0.624 5.179 4.556 -0.002 0.000 0.351 641 H C -0.219 174.814 175.328 -0.492 0.000 1.163 641 H CA -0.144 55.578 56.048 -0.543 0.000 1.205 641 H CB 2.150 31.194 29.762 -1.196 0.000 1.605 641 H HN 0.874 nan 8.280 nan 0.000 0.525 642 I N -1.137 119.312 120.570 -0.202 0.000 2.530 642 I HA 0.684 4.853 4.170 -0.002 0.000 0.297 642 I C 0.540 176.630 176.117 -0.045 0.000 1.011 642 I CA -0.963 60.250 61.300 -0.145 0.000 1.107 642 I CB 1.961 39.838 38.000 -0.204 0.000 1.285 642 I HN 0.513 nan 8.210 nan 0.000 0.436 643 G N 3.359 112.276 108.800 0.195 0.000 2.543 643 G HA2 0.351 4.310 3.960 -0.002 0.000 0.267 643 G HA3 0.351 4.310 3.960 -0.002 0.000 0.267 643 G C -0.720 174.251 174.900 0.119 0.000 1.406 643 G CA -0.625 44.662 45.100 0.312 0.000 1.048 643 G HN 0.737 nan 8.290 nan 0.000 0.548 644 E N 1.609 121.866 120.200 0.095 0.000 2.351 644 E HA 0.197 4.546 4.350 -0.002 0.000 0.266 644 E C -1.873 174.708 176.600 -0.031 0.000 1.031 644 E CA -0.818 55.599 56.400 0.029 0.000 0.911 644 E CB 0.871 30.587 29.700 0.026 0.000 0.986 644 E HN 0.147 nan 8.360 nan 0.000 0.446 645 P HA 0.018 nan 4.420 nan 0.000 0.271 645 P C -0.894 176.325 177.300 -0.135 0.000 1.218 645 P CA 0.003 62.966 63.100 -0.229 0.000 0.780 645 P CB 0.648 32.092 31.700 -0.427 0.000 0.901 646 R N 2.184 122.597 120.500 -0.144 0.000 2.686 646 R HA 0.497 4.836 4.340 -0.002 0.000 0.283 646 R C -1.089 175.141 176.300 -0.116 0.000 0.978 646 R CA -1.119 54.919 56.100 -0.103 0.000 0.897 646 R CB 0.864 31.122 30.300 -0.071 0.000 1.192 646 R HN 0.165 nan 8.270 nan 0.000 0.457 647 L N 2.421 123.563 121.223 -0.135 0.000 2.461 647 L HA 0.273 4.612 4.340 -0.002 0.000 0.272 647 L C 0.117 176.927 176.870 -0.100 0.000 1.197 647 L CA 0.623 55.367 54.840 -0.161 0.000 0.836 647 L CB 0.842 42.739 42.059 -0.270 0.000 1.105 647 L HN 0.903 nan 8.230 nan 0.000 0.477 648 A N 6.099 128.877 122.820 -0.070 0.000 2.520 648 A HA 0.296 4.615 4.320 -0.002 0.000 0.245 648 A C -1.462 176.097 177.584 -0.042 0.000 1.072 648 A CA -0.746 51.268 52.037 -0.037 0.000 0.761 648 A CB -0.558 18.436 19.000 -0.010 0.000 1.004 648 A HN 0.792 nan 8.150 nan 0.000 0.499 649 P HA -0.240 nan 4.420 nan 0.000 0.218 649 P C 0.911 178.196 177.300 -0.025 0.000 1.152 649 P CA 1.897 64.979 63.100 -0.030 0.000 0.857 649 P CB 0.088 31.776 31.700 -0.021 0.000 0.787 650 D N -0.346 120.044 120.400 -0.017 0.000 2.194 650 D HA -0.092 4.547 4.640 -0.002 0.000 0.204 650 D C 0.367 176.662 176.300 -0.009 0.000 0.964 650 D CA 0.503 54.498 54.000 -0.010 0.000 0.846 650 D CB -1.115 39.684 40.800 -0.002 0.000 0.962 650 D HN 0.268 nan 8.370 nan 0.000 0.490 651 D N -0.550 119.842 120.400 -0.014 0.000 2.344 651 D HA 0.290 4.929 4.640 -0.002 0.000 0.244 651 D C 1.756 178.047 176.300 -0.015 0.000 1.134 651 D CA -0.072 53.924 54.000 -0.007 0.000 0.930 651 D CB 0.789 41.591 40.800 0.004 0.000 1.175 651 D HN -0.018 nan 8.370 nan 0.000 0.437 652 G N 0.517 109.321 108.800 0.007 0.000 2.663 652 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.222 652 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.222 652 G C 1.127 176.025 174.900 -0.003 0.000 1.146 652 G CA 0.804 45.911 45.100 0.012 0.000 0.764 652 G HN 0.460 nan 8.290 nan 0.000 0.608 653 L N 0.580 121.787 121.223 -0.027 0.000 2.477 653 L HA 0.343 4.682 4.340 -0.002 0.000 0.220 653 L C 3.143 179.966 176.870 -0.079 0.000 1.106 653 L CA 0.894 55.706 54.840 -0.046 0.000 0.851 653 L CB -1.190 40.833 42.059 -0.059 0.000 0.994 653 L HN 0.328 nan 8.230 nan 0.000 0.462 654 A N 0.833 123.597 122.820 -0.093 0.000 1.909 654 A HA -0.168 4.151 4.320 -0.002 0.000 0.221 654 A C 1.389 178.937 177.584 -0.059 0.000 1.223 654 A CA 1.961 53.944 52.037 -0.089 0.000 0.658 654 A CB -0.625 18.334 19.000 -0.069 0.000 0.831 654 A HN 0.369 nan 8.150 nan 0.000 0.462 655 A N -1.697 121.099 122.820 -0.040 0.000 2.292 655 A HA 0.594 4.913 4.320 -0.002 0.000 0.319 655 A C 0.670 178.242 177.584 -0.019 0.000 1.206 655 A CA -0.406 51.615 52.037 -0.026 0.000 0.835 655 A CB 0.786 19.775 19.000 -0.019 0.000 1.164 655 A HN 0.350 nan 8.150 nan 0.000 0.505 656 K N 2.118 122.511 120.400 -0.012 0.000 2.459 656 K HA 0.076 4.394 4.320 -0.002 0.000 0.193 656 K C 1.188 177.780 176.600 -0.013 0.000 1.030 656 K CA 0.419 56.700 56.287 -0.009 0.000 1.026 656 K CB -0.184 32.316 32.500 0.000 0.000 0.809 656 K HN 0.824 nan 8.250 nan 0.000 0.504 657 I N 1.915 122.471 120.570 -0.024 0.000 2.118 657 I HA -0.383 3.786 4.170 -0.002 0.000 0.241 657 I C 2.104 178.207 176.117 -0.023 0.000 1.070 657 I CA 1.626 62.911 61.300 -0.026 0.000 1.327 657 I CB -0.234 37.736 38.000 -0.050 0.000 1.034 657 I HN 0.142 nan 8.210 nan 0.000 0.405 658 K N 0.835 121.218 120.400 -0.029 0.000 2.147 658 K HA -0.198 4.121 4.320 -0.002 0.000 0.205 658 K C 1.844 178.434 176.600 -0.016 0.000 1.049 658 K CA 1.519 57.792 56.287 -0.024 0.000 0.936 658 K CB -0.475 32.008 32.500 -0.029 0.000 0.722 658 K HN 0.374 nan 8.250 nan 0.000 0.446 659 E N 0.983 121.175 120.200 -0.014 0.000 2.046 659 E HA -0.117 4.232 4.350 -0.002 0.000 0.190 659 E C 1.895 178.491 176.600 -0.006 0.000 0.982 659 E CA 1.076 57.470 56.400 -0.009 0.000 0.800 659 E CB 0.117 29.812 29.700 -0.008 0.000 0.756 659 E HN 0.184 nan 8.360 nan 0.000 0.449 660 V N 2.410 122.321 119.914 -0.004 0.000 2.295 660 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 660 V C 2.245 178.339 176.094 0.000 0.000 1.049 660 V CA 2.296 64.596 62.300 -0.000 0.000 1.024 660 V CB -0.681 31.144 31.823 0.003 0.000 0.648 660 V HN 0.465 nan 8.190 nan 0.000 0.447 661 E N 1.787 121.986 120.200 -0.002 0.000 2.516 661 E HA -0.183 4.166 4.350 -0.002 0.000 0.199 661 E C 1.202 177.801 176.600 -0.001 0.000 1.069 661 E CA 0.759 57.159 56.400 0.000 0.000 0.876 661 E CB -0.174 29.525 29.700 -0.001 0.000 0.843 661 E HN 0.800 nan 8.360 nan 0.000 0.530 662 K N 1.245 121.643 120.400 -0.003 0.000 2.706 662 K HA 0.194 4.513 4.320 -0.002 0.000 0.203 662 K C -0.305 176.294 176.600 -0.002 0.000 1.102 662 K CA -0.681 55.604 56.287 -0.003 0.000 1.058 662 K CB 0.326 32.823 32.500 -0.006 0.000 0.779 662 K HN -0.003 nan 8.250 nan 0.000 0.483 663 K N 0.586 120.986 120.400 -0.001 0.000 2.132 663 K HA 0.514 4.833 4.320 -0.002 0.000 0.241 663 K C -2.633 173.968 176.600 0.001 0.000 1.000 663 K CA -1.812 54.475 56.287 0.000 0.000 0.911 663 K CB 0.417 32.917 32.500 0.001 0.000 1.093 663 K HN -0.218 nan 8.250 nan 0.000 0.460 664 P HA -0.052 nan 4.420 nan 0.000 0.271 664 P C 0.874 178.176 177.300 0.003 0.000 1.216 664 P CA -0.636 62.466 63.100 0.002 0.000 0.771 664 P CB 0.923 32.624 31.700 0.002 0.000 0.864 665 V N 1.432 121.349 119.914 0.004 0.000 2.332 665 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 665 V C 1.727 177.824 176.094 0.005 0.000 1.055 665 V CA 1.855 64.158 62.300 0.005 0.000 1.038 665 V CB -1.577 30.250 31.823 0.006 0.000 0.651 665 V HN 0.610 nan 8.190 nan 0.000 0.450 666 Q N -0.268 119.534 119.800 0.004 0.000 2.515 666 Q HA -0.107 4.232 4.340 -0.002 0.000 0.212 666 Q C 0.846 176.848 176.000 0.004 0.000 0.970 666 Q CA 1.411 57.216 55.803 0.004 0.000 0.941 666 Q CB -0.420 28.320 28.738 0.003 0.000 0.998 666 Q HN 0.672 nan 8.270 nan 0.000 0.518 667 D N 0.502 120.904 120.400 0.004 0.000 2.407 667 D HA 0.208 4.847 4.640 -0.002 0.000 0.208 667 D C 0.291 176.593 176.300 0.004 0.000 1.083 667 D CA -0.135 53.867 54.000 0.003 0.000 0.844 667 D CB 0.610 41.411 40.800 0.003 0.000 0.967 667 D HN 0.215 nan 8.370 nan 0.000 0.506 668 L N 1.286 122.512 121.223 0.005 0.000 2.540 668 L HA 0.014 4.353 4.340 -0.002 0.000 0.276 668 L C 1.025 177.899 176.870 0.006 0.000 1.212 668 L CA 0.635 55.479 54.840 0.006 0.000 0.893 668 L CB 0.394 42.457 42.059 0.007 0.000 1.138 668 L HN -0.183 nan 8.230 nan 0.000 0.491 669 T N 1.462 116.020 114.554 0.007 0.000 2.918 669 T HA 0.048 4.397 4.350 -0.002 0.000 0.283 669 T C 1.073 175.778 174.700 0.008 0.000 1.001 669 T CA -0.463 61.641 62.100 0.007 0.000 1.041 669 T CB 1.469 70.341 68.868 0.007 0.000 1.028 669 T HN 0.781 nan 8.240 nan 0.000 0.511 670 E N 1.528 121.733 120.200 0.008 0.000 2.114 670 E HA -0.173 4.176 4.350 -0.002 0.000 0.199 670 E C 1.870 178.476 176.600 0.011 0.000 1.008 670 E CA 1.723 58.128 56.400 0.008 0.000 0.810 670 E CB -0.149 29.555 29.700 0.007 0.000 0.739 670 E HN 0.673 nan 8.360 nan 0.000 0.456 671 L N -0.102 121.128 121.223 0.012 0.000 2.179 671 L HA -0.001 4.338 4.340 -0.002 0.000 0.208 671 L C 1.960 178.841 176.870 0.018 0.000 1.096 671 L CA 1.225 56.074 54.840 0.015 0.000 0.779 671 L CB -0.822 41.246 42.059 0.014 0.000 0.922 671 L HN 0.067 nan 8.230 nan 0.000 0.443 672 D N 0.968 121.378 120.400 0.016 0.000 2.317 672 D HA -0.174 4.465 4.640 -0.002 0.000 0.211 672 D C 2.065 178.376 176.300 0.019 0.000 0.966 672 D CA 0.622 54.632 54.000 0.017 0.000 0.876 672 D CB -0.270 40.537 40.800 0.012 0.000 0.927 672 D HN 0.450 nan 8.370 nan 0.000 0.519 673 R N 0.649 121.159 120.500 0.017 0.000 2.236 673 R HA 0.145 4.484 4.340 -0.002 0.000 0.208 673 R C 1.993 178.306 176.300 0.022 0.000 1.036 673 R CA 0.509 56.620 56.100 0.018 0.000 1.001 673 R CB -0.624 29.684 30.300 0.014 0.000 0.896 673 R HN 0.234 nan 8.270 nan 0.000 0.464 674 I N 1.121 121.704 120.570 0.023 0.000 2.286 674 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 674 I C 2.021 178.163 176.117 0.042 0.000 1.104 674 I CA 0.835 62.152 61.300 0.028 0.000 1.397 674 I CB -0.188 37.826 38.000 0.024 0.000 1.072 674 I HN 0.030 nan 8.210 nan 0.000 0.417 675 L N -0.062 121.188 121.223 0.044 0.000 2.012 675 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 675 L C 2.312 179.218 176.870 0.060 0.000 1.073 675 L CA 1.753 56.628 54.840 0.057 0.000 0.748 675 L CB -0.694 41.390 42.059 0.041 0.000 0.891 675 L HN 0.150 nan 8.230 nan 0.000 0.431 676 L N -1.136 120.112 121.223 0.042 0.000 2.079 676 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 676 L C 2.373 179.273 176.870 0.049 0.000 1.081 676 L CA 1.636 56.499 54.840 0.039 0.000 0.752 676 L CB -0.924 41.151 42.059 0.027 0.000 0.896 676 L HN 0.218 nan 8.230 nan 0.000 0.433 677 L N -1.053 120.197 121.223 0.046 0.000 2.131 677 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 677 L C 2.478 179.386 176.870 0.063 0.000 1.092 677 L CA 1.390 56.256 54.840 0.043 0.000 0.759 677 L CB -0.403 41.674 42.059 0.029 0.000 0.903 677 L HN 0.436 nan 8.230 nan 0.000 0.435 678 S N -1.302 114.455 115.700 0.094 0.000 2.478 678 S HA -0.065 4.404 4.470 -0.002 0.000 0.222 678 S C 1.037 175.803 174.600 0.277 0.000 1.008 678 S CA -0.235 58.053 58.200 0.147 0.000 0.928 678 S CB -0.089 63.213 63.200 0.170 0.000 0.781 678 S HN 0.207 nan 8.310 nan 0.000 0.518 679 K N 3.395 123.916 120.400 0.201 0.000 2.586 679 K HA 0.016 4.335 4.320 -0.002 0.000 0.280 679 K C -2.427 174.302 176.600 0.216 0.000 0.972 679 K CA -1.058 55.328 56.287 0.165 0.000 1.040 679 K CB 0.181 32.727 32.500 0.077 0.000 0.870 679 K HN 0.187 nan 8.250 nan 0.000 0.497 680 P HA 0.013 nan 4.420 nan 0.000 0.264 680 P C -0.986 176.430 177.300 0.194 0.000 1.193 680 P CA 0.554 63.813 63.100 0.265 0.000 0.763 680 P CB 0.732 32.571 31.700 0.232 0.000 0.810 681 R N 2.073 122.710 120.500 0.228 0.000 2.867 681 R HA 0.361 4.700 4.340 -0.002 0.000 0.268 681 R C 0.048 176.468 176.300 0.200 0.000 1.014 681 R CA -0.872 55.322 56.100 0.156 0.000 0.946 681 R CB 1.903 32.259 30.300 0.094 0.000 1.208 681 R HN 0.429 nan 8.270 nan 0.000 0.477 682 N N -1.099 117.676 118.700 0.124 0.000 2.513 682 N HA 0.230 4.969 4.740 -0.002 0.000 0.274 682 N C 0.090 175.643 175.510 0.072 0.000 1.189 682 N CA -0.144 52.970 53.050 0.106 0.000 0.975 682 N CB 1.122 39.647 38.487 0.064 0.000 1.157 682 N HN 0.571 nan 8.380 nan 0.000 0.465 683 G N -0.019 108.821 108.800 0.065 0.000 2.516 683 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.276 683 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.276 683 G C 0.616 175.533 174.900 0.030 0.000 1.390 683 G CA -0.262 44.854 45.100 0.026 0.000 1.050 683 G HN 0.781 nan 8.290 nan 0.000 0.519 684 E N -1.227 118.983 120.200 0.017 0.000 2.442 684 E HA 0.012 4.360 4.350 -0.002 0.000 0.195 684 E C 0.204 176.846 176.600 0.070 0.000 1.030 684 E CA -0.157 56.264 56.400 0.036 0.000 0.869 684 E CB 0.065 29.778 29.700 0.020 0.000 0.857 684 E HN 0.088 nan 8.360 nan 0.000 0.505 685 L N 3.290 124.567 121.223 0.089 0.000 2.399 685 L HA 0.117 4.455 4.340 -0.002 0.000 0.257 685 L C 0.773 177.762 176.870 0.199 0.000 1.236 685 L CA 0.466 55.405 54.840 0.165 0.000 1.144 685 L CB 0.285 42.466 42.059 0.203 0.000 1.379 685 L HN 0.129 nan 8.230 nan 0.000 0.414 686 T N -3.771 110.885 114.554 0.169 0.000 3.092 686 T HA 0.217 4.565 4.350 -0.002 0.000 0.258 686 T C 0.695 175.554 174.700 0.265 0.000 1.031 686 T CA -0.144 62.035 62.100 0.133 0.000 0.925 686 T CB 0.045 68.952 68.868 0.064 0.000 1.036 686 T HN 0.292 nan 8.240 nan 0.000 0.544 687 T N 2.050 116.765 114.554 0.268 0.000 2.921 687 T HA 0.732 5.081 4.350 -0.002 0.000 0.297 687 T C -0.848 173.710 174.700 -0.238 0.000 1.013 687 T CA -0.635 61.474 62.100 0.014 0.000 0.990 687 T CB 1.678 70.486 68.868 -0.101 0.000 1.023 687 T HN 0.419 nan 8.240 nan 0.000 0.447 688 A N 2.887 125.291 122.820 -0.694 0.000 2.317 688 A HA 0.807 5.126 4.320 -0.002 0.000 0.327 688 A C -1.484 175.680 177.584 -0.700 0.000 1.178 688 A CA -0.637 50.988 52.037 -0.686 0.000 0.817 688 A CB 0.614 18.900 19.000 -1.190 0.000 1.189 688 A HN 0.832 nan 8.150 nan 0.000 0.489 689 Y N 1.190 121.370 120.300 -0.200 0.000 2.328 689 Y HA 0.469 5.019 4.550 -0.002 0.000 0.337 689 Y C -0.053 175.693 175.900 -0.256 0.000 0.966 689 Y CA -0.614 57.332 58.100 -0.257 0.000 1.136 689 Y CB 2.029 40.390 38.460 -0.164 0.000 1.170 689 Y HN 0.334 nan 8.280 nan 0.000 0.470 690 V N 5.082 124.742 119.914 -0.422 0.000 2.313 690 V HA 0.376 4.495 4.120 -0.002 0.000 0.278 690 V C -0.053 175.840 176.094 -0.335 0.000 1.017 690 V CA -0.964 61.041 62.300 -0.491 0.000 0.823 690 V CB 0.982 32.226 31.823 -0.966 0.000 1.010 690 V HN 0.688 nan 8.190 nan 0.000 0.443 691 R N 5.241 125.650 120.500 -0.151 0.000 2.308 691 R HA 0.615 4.954 4.340 -0.002 0.000 0.305 691 R C -0.957 175.307 176.300 -0.060 0.000 1.053 691 R CA -0.379 55.678 56.100 -0.072 0.000 0.957 691 R CB 0.707 30.975 30.300 -0.053 0.000 1.022 691 R HN 0.683 nan 8.270 nan 0.000 0.461 692 I N 4.855 125.428 120.570 0.005 0.000 2.404 692 I HA 0.472 4.641 4.170 -0.002 0.000 0.293 692 I C -0.009 176.119 176.117 0.018 0.000 0.992 692 I CA -1.057 60.254 61.300 0.018 0.000 1.149 692 I CB 1.570 39.620 38.000 0.084 0.000 1.315 692 I HN 0.450 nan 8.210 nan 0.000 0.446 693 R N 3.316 123.819 120.500 0.004 0.000 2.902 693 R HA 0.484 4.823 4.340 -0.002 0.000 0.258 693 R C -0.616 175.696 176.300 0.020 0.000 1.071 693 R CA -1.273 54.836 56.100 0.015 0.000 1.024 693 R CB 0.829 31.134 30.300 0.009 0.000 1.184 693 R HN 0.544 nan 8.270 nan 0.000 0.492 694 E N 0.439 120.662 120.200 0.038 0.000 2.467 694 E HA -0.024 4.324 4.350 -0.002 0.000 0.264 694 E C -0.077 176.556 176.600 0.054 0.000 1.020 694 E CA 0.159 56.592 56.400 0.054 0.000 0.945 694 E CB 0.213 29.976 29.700 0.104 0.000 0.942 694 E HN 0.409 nan 8.360 nan 0.000 0.449 695 S N 1.635 117.363 115.700 0.047 0.000 2.544 695 S HA -0.099 4.370 4.470 -0.002 0.000 0.290 695 S C 0.758 175.430 174.600 0.120 0.000 1.276 695 S CA -0.329 57.910 58.200 0.065 0.000 1.075 695 S CB 0.599 63.822 63.200 0.039 0.000 0.849 695 S HN 0.543 nan 8.310 nan 0.000 0.494 696 Q N 3.274 123.124 119.800 0.084 0.000 2.444 696 Q HA 0.161 4.500 4.340 -0.002 0.000 0.206 696 Q C 0.481 176.532 176.000 0.084 0.000 0.948 696 Q CA 1.231 57.079 55.803 0.076 0.000 0.946 696 Q CB 0.164 28.931 28.738 0.048 0.000 1.027 696 Q HN 0.890 nan 8.270 nan 0.000 0.513 697 E N -1.847 118.420 120.200 0.110 0.000 2.948 697 E HA 0.029 4.378 4.350 -0.002 0.000 0.186 697 E C -0.111 176.573 176.600 0.139 0.000 0.951 697 E CA -0.171 56.286 56.400 0.095 0.000 1.308 697 E CB -0.124 29.611 29.700 0.059 0.000 1.037 697 E HN 0.162 nan 8.360 nan 0.000 0.469 698 F N 2.389 122.353 119.950 0.023 0.000 2.346 698 F HA -0.178 4.348 4.527 -0.001 0.000 0.301 698 F C 1.936 177.763 175.800 0.046 0.000 1.070 698 F CA 1.616 59.634 58.000 0.030 0.000 1.407 698 F CB 0.313 39.326 39.000 0.021 0.000 1.072 698 F HN -0.064 nan 8.300 nan 0.000 0.543 699 K N -1.241 119.187 120.400 0.046 0.000 2.474 699 K HA 0.233 4.552 4.320 -0.002 0.000 0.204 699 K C 2.116 178.708 176.600 -0.014 0.000 1.220 699 K CA 0.714 57.005 56.287 0.006 0.000 0.966 699 K CB 0.041 32.604 32.500 0.105 0.000 1.049 699 K HN 0.060 nan 8.250 nan 0.000 0.554 700 A N 1.229 124.050 122.820 0.001 0.000 1.916 700 A HA -0.273 4.046 4.320 -0.002 0.000 0.224 700 A C 2.057 179.610 177.584 -0.051 0.000 1.366 700 A CA 2.889 54.917 52.037 -0.015 0.000 0.692 700 A CB -1.274 17.727 19.000 0.002 0.000 0.841 700 A HN 0.412 nan 8.150 nan 0.000 0.480 701 T N -1.391 113.105 114.554 -0.096 0.000 2.976 701 T HA 0.068 4.417 4.350 -0.002 0.000 0.257 701 T C 1.870 176.468 174.700 -0.170 0.000 1.051 701 T CA 0.954 62.980 62.100 -0.123 0.000 1.141 701 T CB -0.170 68.619 68.868 -0.132 0.000 0.881 701 T HN 0.173 nan 8.240 nan 0.000 0.461 702 V N 2.219 121.977 119.914 -0.260 0.000 2.343 702 V HA -0.171 3.948 4.120 -0.002 0.000 0.247 702 V C 2.316 178.342 176.094 -0.113 0.000 1.051 702 V CA 1.679 63.858 62.300 -0.201 0.000 1.036 702 V CB -0.489 31.220 31.823 -0.191 0.000 0.654 702 V HN 0.409 nan 8.190 nan 0.000 0.451 703 D N -0.358 119.990 120.400 -0.087 0.000 2.144 703 D HA -0.121 4.518 4.640 -0.002 0.000 0.200 703 D C 2.260 178.530 176.300 -0.049 0.000 0.978 703 D CA 0.862 54.828 54.000 -0.057 0.000 0.833 703 D CB -0.167 40.611 40.800 -0.036 0.000 0.961 703 D HN 0.180 nan 8.370 nan 0.000 0.470 704 K N 0.740 121.111 120.400 -0.049 0.000 2.097 704 K HA -0.064 4.255 4.320 -0.002 0.000 0.205 704 K C 2.179 178.755 176.600 -0.041 0.000 1.050 704 K CA 0.284 56.548 56.287 -0.038 0.000 0.938 704 K CB -0.624 31.855 32.500 -0.034 0.000 0.718 704 K HN 0.166 nan 8.250 nan 0.000 0.442 705 L N 0.378 121.569 121.223 -0.053 0.000 2.056 705 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 705 L C 2.158 178.999 176.870 -0.048 0.000 1.078 705 L CA 0.991 55.801 54.840 -0.050 0.000 0.749 705 L CB -0.219 41.803 42.059 -0.062 0.000 0.901 705 L HN -0.141 nan 8.230 nan 0.000 0.433 706 V N -0.312 119.567 119.914 -0.057 0.000 2.295 706 V HA -0.294 3.825 4.120 -0.002 0.000 0.246 706 V C 2.689 178.758 176.094 -0.042 0.000 1.049 706 V CA 1.686 63.952 62.300 -0.057 0.000 1.024 706 V CB -1.084 30.699 31.823 -0.068 0.000 0.648 706 V HN 0.571 nan 8.190 nan 0.000 0.447 707 A N -1.064 121.734 122.820 -0.036 0.000 2.019 707 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 707 A C 1.437 179.006 177.584 -0.024 0.000 1.164 707 A CA 0.961 52.982 52.037 -0.028 0.000 0.644 707 A CB -0.325 18.660 19.000 -0.024 0.000 0.805 707 A HN 0.470 nan 8.150 nan 0.000 0.449 708 K N 0.398 120.783 120.400 -0.025 0.000 2.436 708 K HA 0.381 4.700 4.320 -0.002 0.000 0.275 708 K C 0.332 176.920 176.600 -0.019 0.000 0.999 708 K CA 0.265 56.539 56.287 -0.020 0.000 0.980 708 K CB 0.716 33.204 32.500 -0.020 0.000 0.919 708 K HN 0.360 nan 8.250 nan 0.000 0.484 709 A N 0.000 122.811 122.820 -0.015 0.000 2.254 709 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 709 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 709 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 709 A HN 0.000 nan 8.150 nan 0.000 0.486