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 1s7m_1_B DATA FIRST_RESID 549 DATA SEQUENCE AKTEINKDGL TITPANGAGA NNANTISVTK DGISAGGQSV KNVVSGLKKF DATA SEQUENCE GDANFDPLTS SADNLTKQND DAYKGLTNLD EKGTDKQTPV VADNTAATVG DATA SEQUENCE DLRGLGWVIS ADKTTGGSTE YHDQVRNANE VKFKSGNGIN VSGKTVNGRR DATA SEQUENCE EITFELA 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 549 A HA 0.000 nan 4.320 nan 0.000 0.244 549 A C 0.000 177.585 177.584 0.001 0.000 1.274 549 A CA 0.000 52.038 52.037 0.001 0.000 0.836 549 A CB 0.000 19.001 19.000 0.001 0.000 0.831 550 K N 1.198 121.598 120.400 0.001 0.000 2.253 550 K HA 0.639 4.961 4.320 0.003 0.000 0.277 550 K C -0.538 176.063 176.600 0.001 0.000 1.053 550 K CA -0.152 56.136 56.287 0.001 0.000 0.892 550 K CB 1.116 33.616 32.500 0.001 0.000 1.102 550 K HN 0.247 nan 8.250 nan 0.000 0.469 551 T N 3.437 117.992 114.554 0.001 0.000 2.875 551 T HA 0.240 4.592 4.350 0.003 0.000 0.284 551 T C -0.764 173.937 174.700 0.001 0.000 0.995 551 T CA -0.639 61.462 62.100 0.001 0.000 1.060 551 T CB 0.930 69.798 68.868 0.001 0.000 0.967 551 T HN 0.818 nan 8.240 nan 0.000 0.476 552 E N 2.173 122.374 120.200 0.001 0.000 2.375 552 E HA 0.523 4.875 4.350 0.003 0.000 0.280 552 E C -1.847 174.753 176.600 0.001 0.000 0.972 552 E CA -0.876 55.524 56.400 0.001 0.000 0.782 552 E CB 1.361 31.061 29.700 0.001 0.000 1.229 552 E HN 0.485 nan 8.360 nan 0.000 0.439 553 I N 3.031 123.601 120.570 0.001 0.000 2.466 553 I HA 0.399 4.571 4.170 0.003 0.000 0.289 553 I C -0.786 175.332 176.117 0.001 0.000 1.026 553 I CA -0.749 60.551 61.300 0.001 0.000 1.078 553 I CB 1.474 39.474 38.000 0.001 0.000 1.249 553 I HN 0.690 nan 8.210 nan 0.000 0.429 554 N N 4.911 123.612 118.700 0.001 0.000 3.439 554 N HA 0.342 5.084 4.740 0.003 0.000 0.343 554 N C 0.444 175.954 175.510 0.001 0.000 1.597 554 N CA -1.002 52.049 53.050 0.001 0.000 0.733 554 N CB 0.297 38.785 38.487 0.001 0.000 1.973 554 N HN 0.439 nan 8.380 nan 0.000 0.646 555 K N -1.151 119.249 120.400 0.001 0.000 2.113 555 K HA -0.139 4.183 4.320 0.003 0.000 0.208 555 K C -0.035 176.565 176.600 0.001 0.000 1.047 555 K CA 1.857 58.145 56.287 0.001 0.000 0.928 555 K CB -0.383 32.117 32.500 0.001 0.000 0.716 555 K HN 0.403 nan 8.250 nan 0.000 0.446 556 D N 0.760 121.160 120.400 0.001 0.000 2.317 556 D HA 0.084 4.726 4.640 0.003 0.000 0.211 556 D C 1.170 177.470 176.300 0.001 0.000 0.966 556 D CA 1.210 55.211 54.000 0.001 0.000 0.876 556 D CB 0.698 41.499 40.800 0.001 0.000 0.927 556 D HN 0.556 nan 8.370 nan 0.000 0.519 557 G N 0.203 109.004 108.800 0.001 0.000 2.255 557 G HA2 -0.053 3.909 3.960 0.003 0.000 0.216 557 G HA3 -0.053 3.909 3.960 0.003 0.000 0.216 557 G C -1.668 173.232 174.900 0.001 0.000 1.307 557 G CA -0.468 44.633 45.100 0.001 0.000 1.162 557 G HN 0.183 nan 8.290 nan 0.000 0.494 558 L N 0.779 122.003 121.223 0.001 0.000 2.309 558 L HA 0.870 5.212 4.340 0.003 0.000 0.282 558 L C -0.054 176.817 176.870 0.001 0.000 1.036 558 L CA 0.046 54.887 54.840 0.001 0.000 0.806 558 L CB 1.946 44.005 42.059 0.001 0.000 1.220 558 L HN 0.822 nan 8.230 nan 0.000 0.429 559 T N 6.369 120.924 114.554 0.001 0.000 2.991 559 T HA 0.591 4.943 4.350 0.003 0.000 0.303 559 T C -0.752 173.948 174.700 0.001 0.000 1.015 559 T CA -0.195 61.906 62.100 0.001 0.000 1.007 559 T CB 0.953 69.822 68.868 0.001 0.000 1.034 559 T HN 0.445 nan 8.240 nan 0.000 0.446 560 I N 3.053 123.623 120.570 0.001 0.000 2.439 560 I HA 0.327 4.499 4.170 0.003 0.000 0.283 560 I C -0.092 176.026 176.117 0.001 0.000 1.023 560 I CA -0.710 60.591 61.300 0.001 0.000 1.100 560 I CB 1.911 39.911 38.000 0.001 0.000 1.238 560 I HN 0.477 nan 8.210 nan 0.000 0.445 561 T N 6.934 121.489 114.554 0.001 0.000 2.749 561 T HA 0.359 4.711 4.350 0.003 0.000 0.287 561 T C -2.414 172.287 174.700 0.001 0.000 0.970 561 T CA -1.361 60.739 62.100 0.001 0.000 0.980 561 T CB 1.330 70.199 68.868 0.001 0.000 0.924 561 T HN 0.232 nan 8.240 nan 0.000 0.456 562 P HA 0.205 nan 4.420 nan 0.000 0.270 562 P C 0.583 177.884 177.300 0.001 0.000 1.223 562 P CA -0.299 62.801 63.100 0.001 0.000 0.785 562 P CB 0.468 32.169 31.700 0.001 0.000 0.923 563 A N 2.119 124.940 122.820 0.001 0.000 1.883 563 A HA -0.270 4.052 4.320 0.003 0.000 0.217 563 A C 2.133 179.718 177.584 0.001 0.000 1.186 563 A CA 2.275 54.313 52.037 0.001 0.000 0.624 563 A CB -1.581 17.420 19.000 0.001 0.000 0.822 563 A HN 0.627 nan 8.150 nan 0.000 0.444 564 N N -0.386 118.315 118.700 0.001 0.000 2.007 564 N HA 0.143 4.885 4.740 0.003 0.000 0.197 564 N C 0.760 176.271 175.510 0.001 0.000 1.050 564 N CA 2.197 55.247 53.050 0.001 0.000 0.856 564 N CB -0.335 38.153 38.487 0.001 0.000 1.050 564 N HN 0.699 nan 8.380 nan 0.000 0.423 565 G N -3.732 105.069 108.800 0.001 0.000 2.322 565 G HA2 0.521 4.483 3.960 0.003 0.000 0.295 565 G HA3 0.521 4.483 3.960 0.003 0.000 0.295 565 G C -0.035 174.866 174.900 0.001 0.000 1.369 565 G CA 0.141 45.242 45.100 0.001 0.000 0.821 565 G HN 0.411 nan 8.290 nan 0.000 0.536 566 A N -1.216 121.605 122.820 0.001 0.000 1.874 566 A HA 0.652 4.974 4.320 0.003 0.000 0.214 566 A C 1.716 179.301 177.584 0.002 0.000 1.189 566 A CA 2.190 54.228 52.037 0.001 0.000 0.615 566 A CB -0.705 18.296 19.000 0.001 0.000 0.830 566 A HN 2.840 nan 8.150 nan 0.000 0.443 567 G N -3.656 105.145 108.800 0.002 0.000 2.381 567 G HA2 0.385 4.347 3.960 0.003 0.000 0.672 567 G HA3 0.385 4.347 3.960 0.003 0.000 0.672 567 G C 0.561 175.462 174.900 0.002 0.000 1.324 567 G CA 0.018 45.119 45.100 0.002 0.000 0.975 567 G HN 1.350 nan 8.290 nan 0.000 0.593 568 A N -0.940 121.882 122.820 0.002 0.000 2.245 568 A HA 0.361 4.683 4.320 0.003 0.000 0.217 568 A C 1.734 179.319 177.584 0.002 0.000 1.171 568 A CA 2.752 54.791 52.037 0.002 0.000 0.688 568 A CB -1.021 17.980 19.000 0.002 0.000 0.781 568 A HN 2.676 nan 8.150 nan 0.000 0.479 569 N N -0.816 117.886 118.700 0.002 0.000 2.566 569 N HA 0.217 4.959 4.740 0.003 0.000 0.221 569 N C 0.004 175.515 175.510 0.002 0.000 1.363 569 N CA 0.252 53.303 53.050 0.002 0.000 1.517 569 N CB -1.315 37.173 38.487 0.002 0.000 1.312 569 N HN 0.347 nan 8.380 nan 0.000 0.601 570 N N -1.385 117.316 118.700 0.002 0.000 2.776 570 N HA -0.192 4.550 4.740 0.003 0.000 0.250 570 N C 1.209 176.721 175.510 0.002 0.000 1.112 570 N CA 1.035 54.086 53.050 0.002 0.000 0.733 570 N CB -1.521 36.967 38.487 0.002 0.000 1.097 570 N HN 1.219 nan 8.380 nan 0.000 0.558 571 A N 0.277 123.099 122.820 0.002 0.000 2.067 571 A HA -0.063 4.259 4.320 0.003 0.000 0.219 571 A C 1.822 179.407 177.584 0.002 0.000 1.158 571 A CA 1.160 53.199 52.037 0.002 0.000 0.661 571 A CB -0.040 18.961 19.000 0.002 0.000 0.801 571 A HN 0.363 nan 8.150 nan 0.000 0.452 572 N N -0.281 118.420 118.700 0.002 0.000 2.280 572 N HA 0.021 4.763 4.740 0.003 0.000 0.192 572 N C -0.329 175.182 175.510 0.002 0.000 1.109 572 N CA 0.332 53.383 53.050 0.002 0.000 0.855 572 N CB 0.212 38.700 38.487 0.002 0.000 0.974 572 N HN 0.260 nan 8.380 nan 0.000 0.482 573 T N 1.668 116.223 114.554 0.002 0.000 2.832 573 T HA 0.381 4.733 4.350 0.003 0.000 0.296 573 T C 0.693 175.394 174.700 0.002 0.000 0.968 573 T CA -0.147 61.954 62.100 0.002 0.000 1.107 573 T CB 1.255 70.124 68.868 0.002 0.000 0.916 573 T HN -0.044 nan 8.240 nan 0.000 0.517 574 I N 3.536 124.107 120.570 0.002 0.000 2.336 574 I HA 0.451 4.623 4.170 0.003 0.000 0.292 574 I C 0.453 176.571 176.117 0.002 0.000 0.991 574 I CA -0.268 61.033 61.300 0.002 0.000 1.227 574 I CB 1.148 39.149 38.000 0.002 0.000 1.366 574 I HN 0.711 nan 8.210 nan 0.000 0.466 575 S N 4.850 120.551 115.700 0.002 0.000 2.570 575 S HA 0.748 5.220 4.470 0.003 0.000 0.270 575 S C -1.126 173.475 174.600 0.001 0.000 1.149 575 S CA -0.761 57.440 58.200 0.001 0.000 0.837 575 S CB 2.261 65.462 63.200 0.001 0.000 1.124 575 S HN 0.226 nan 8.310 nan 0.000 0.465 576 V N 2.232 122.147 119.914 0.001 0.000 2.445 576 V HA 0.715 4.837 4.120 0.003 0.000 0.283 576 V C 0.169 176.263 176.094 0.001 0.000 1.014 576 V CA 0.245 62.545 62.300 0.001 0.000 0.852 576 V CB 0.509 32.333 31.823 0.001 0.000 1.021 576 V HN 1.302 nan 8.190 nan 0.000 0.435 577 T N 0.906 115.461 114.554 0.001 0.000 2.626 577 T HA 0.427 4.779 4.350 0.003 0.000 0.279 577 T C 1.016 175.717 174.700 0.001 0.000 0.983 577 T CA -0.127 61.974 62.100 0.001 0.000 1.059 577 T CB 1.782 70.651 68.868 0.001 0.000 1.396 577 T HN 0.500 nan 8.240 nan 0.000 0.519 578 K N 0.107 120.508 120.400 0.001 0.000 2.147 578 K HA -0.067 4.256 4.320 0.003 0.000 0.205 578 K C 0.852 177.453 176.600 0.001 0.000 1.049 578 K CA 1.799 58.086 56.287 0.001 0.000 0.936 578 K CB -0.441 32.059 32.500 0.001 0.000 0.722 578 K HN 0.401 nan 8.250 nan 0.000 0.446 579 D N 0.672 121.073 120.400 0.001 0.000 2.363 579 D HA 0.122 4.764 4.640 0.003 0.000 0.220 579 D C 0.973 177.274 176.300 0.002 0.000 0.994 579 D CA 1.107 55.108 54.000 0.002 0.000 0.890 579 D CB 0.680 41.481 40.800 0.002 0.000 0.906 579 D HN 0.543 nan 8.370 nan 0.000 0.530 580 G N -0.276 108.525 108.800 0.002 0.000 2.295 580 G HA2 -0.091 3.871 3.960 0.003 0.000 0.195 580 G HA3 -0.091 3.871 3.960 0.003 0.000 0.195 580 G C -1.148 173.753 174.900 0.002 0.000 1.269 580 G CA -0.715 44.386 45.100 0.002 0.000 1.170 580 G HN 0.104 nan 8.290 nan 0.000 0.511 581 I N 0.803 121.374 120.570 0.002 0.000 2.509 581 I HA 0.621 4.793 4.170 0.003 0.000 0.293 581 I C 0.048 176.166 176.117 0.002 0.000 1.020 581 I CA -0.800 60.501 61.300 0.002 0.000 1.088 581 I CB 2.125 40.126 38.000 0.002 0.000 1.267 581 I HN 0.574 nan 8.210 nan 0.000 0.430 582 S N 3.532 119.233 115.700 0.002 0.000 2.502 582 S HA 0.660 5.132 4.470 0.003 0.000 0.304 582 S C 0.343 174.945 174.600 0.002 0.000 1.097 582 S CA -0.362 57.839 58.200 0.002 0.000 1.045 582 S CB 1.725 64.926 63.200 0.002 0.000 1.019 582 S HN 0.720 nan 8.310 nan 0.000 0.481 583 A N 3.092 125.914 122.820 0.002 0.000 2.275 583 A HA 0.522 4.844 4.320 0.003 0.000 0.212 583 A C 1.494 179.079 177.584 0.002 0.000 1.201 583 A CA 0.323 52.361 52.037 0.002 0.000 0.843 583 A CB -1.004 17.998 19.000 0.003 0.000 0.873 583 A HN 2.008 nan 8.150 nan 0.000 0.492 584 G N -1.165 107.637 108.800 0.002 0.000 2.283 584 G HA2 0.097 4.059 3.960 0.003 0.000 0.280 584 G HA3 0.097 4.059 3.960 0.003 0.000 0.280 584 G C 1.435 176.336 174.900 0.002 0.000 1.029 584 G CA 0.910 46.011 45.100 0.002 0.000 0.840 584 G HN 2.079 nan 8.290 nan 0.000 0.505 585 G N -2.519 106.282 108.800 0.003 0.000 2.159 585 G HA2 -0.204 3.759 3.960 0.003 0.000 0.256 585 G HA3 -0.204 3.759 3.960 0.003 0.000 0.256 585 G C 0.462 175.363 174.900 0.003 0.000 0.977 585 G CA 1.264 46.366 45.100 0.003 0.000 0.652 585 G HN 0.979 nan 8.290 nan 0.000 0.531 586 Q N -0.120 119.682 119.800 0.003 0.000 2.448 586 Q HA 0.769 5.111 4.340 0.003 0.000 0.192 586 Q C 0.366 176.368 176.000 0.003 0.000 1.001 586 Q CA -0.257 55.548 55.803 0.003 0.000 1.018 586 Q CB 0.884 29.623 28.738 0.002 0.000 1.290 586 Q HN 0.264 nan 8.270 nan 0.000 0.517 587 S N -0.564 115.138 115.700 0.003 0.000 2.704 587 S HA 0.589 5.061 4.470 0.003 0.000 0.305 587 S C -0.647 173.955 174.600 0.002 0.000 1.107 587 S CA -0.696 57.505 58.200 0.003 0.000 0.993 587 S CB 1.493 64.695 63.200 0.003 0.000 1.110 587 S HN 0.283 nan 8.310 nan 0.000 0.534 588 V N 2.298 122.213 119.914 0.003 0.000 2.313 588 V HA 0.393 4.516 4.120 0.003 0.000 0.278 588 V C -0.103 175.992 176.094 0.002 0.000 1.017 588 V CA -0.429 61.872 62.300 0.002 0.000 0.823 588 V CB 0.793 32.617 31.823 0.002 0.000 1.010 588 V HN 0.686 nan 8.190 nan 0.000 0.443 589 K N 2.748 123.149 120.400 0.002 0.000 2.288 589 K HA 0.532 4.854 4.320 0.003 0.000 0.234 589 K C 0.140 176.740 176.600 0.001 0.000 1.037 589 K CA -0.982 55.306 56.287 0.001 0.000 0.914 589 K CB 0.666 33.167 32.500 0.001 0.000 1.197 589 K HN 0.567 nan 8.250 nan 0.000 0.471 590 N N 0.142 118.842 118.700 0.001 0.000 2.714 590 N HA -0.170 4.572 4.740 0.003 0.000 0.253 590 N C -1.267 174.243 175.510 0.000 0.000 1.024 590 N CA 0.582 53.633 53.050 0.000 0.000 0.726 590 N CB -1.097 37.391 38.487 0.000 0.000 0.908 590 N HN 0.298 nan 8.380 nan 0.000 0.542 591 V N -0.475 119.439 119.914 0.000 0.000 2.789 591 V HA 0.814 4.936 4.120 0.003 0.000 0.311 591 V C -0.431 175.662 176.094 -0.001 0.000 1.073 591 V CA -0.657 61.643 62.300 -0.000 0.000 0.921 591 V CB 2.446 34.270 31.823 0.000 0.000 1.009 591 V HN 0.173 nan 8.190 nan 0.000 0.426 592 V N 3.141 123.054 119.914 -0.002 0.000 2.962 592 V HA 0.755 4.877 4.120 0.003 0.000 0.313 592 V C 0.518 176.610 176.094 -0.003 0.000 1.099 592 V CA 0.332 62.630 62.300 -0.003 0.000 0.971 592 V CB 1.518 33.339 31.823 -0.004 0.000 1.028 592 V HN 1.072 nan 8.190 nan 0.000 0.430 593 S N 0.365 116.062 115.700 -0.005 0.000 2.483 593 S HA 0.462 4.935 4.470 0.003 0.000 0.221 593 S C 1.560 176.156 174.600 -0.007 0.000 1.030 593 S CA 0.879 59.076 58.200 -0.005 0.000 0.925 593 S CB 0.533 63.729 63.200 -0.006 0.000 0.795 593 S HN 2.725 nan 8.310 nan 0.000 0.511 594 G N 0.916 109.711 108.800 -0.009 0.000 2.184 594 G HA2 -0.161 3.802 3.960 0.003 0.000 0.206 594 G HA3 -0.161 3.802 3.960 0.003 0.000 0.206 594 G C -0.113 174.777 174.900 -0.016 0.000 0.995 594 G CA -0.085 45.010 45.100 -0.010 0.000 0.651 594 G HN 0.475 nan 8.290 nan 0.000 0.511 595 L N 0.792 122.000 121.223 -0.024 0.000 2.397 595 L HA 0.486 4.828 4.340 0.003 0.000 0.271 595 L C 0.909 177.746 176.870 -0.055 0.000 1.148 595 L CA -0.071 54.743 54.840 -0.044 0.000 0.825 595 L CB 0.818 42.848 42.059 -0.048 0.000 1.117 595 L HN 0.097 nan 8.230 nan 0.000 0.456 596 K N 2.283 122.633 120.400 -0.084 0.000 2.280 596 K HA 0.542 4.864 4.320 0.003 0.000 0.234 596 K C -0.866 175.632 176.600 -0.170 0.000 1.028 596 K CA -1.167 55.069 56.287 -0.086 0.000 0.882 596 K CB 1.273 33.748 32.500 -0.042 0.000 1.194 596 K HN 0.260 nan 8.250 nan 0.000 0.458 597 K N 0.937 121.256 120.400 -0.135 0.000 2.118 597 K HA 0.340 4.662 4.320 0.003 0.000 0.254 597 K C -0.261 176.237 176.600 -0.170 0.000 0.961 597 K CA -0.516 55.681 56.287 -0.151 0.000 0.876 597 K CB 0.550 33.025 32.500 -0.043 0.000 1.077 597 K HN 0.414 nan 8.250 nan 0.000 0.440 598 F N 0.276 120.193 119.950 -0.055 0.000 2.529 598 F HA 0.157 4.687 4.527 0.004 0.000 0.365 598 F C 1.687 177.424 175.800 -0.104 0.000 1.102 598 F CA 1.537 59.463 58.000 -0.123 0.000 1.271 598 F CB 0.512 39.463 39.000 -0.083 0.000 1.120 598 F HN 0.857 nan 8.300 nan 0.000 0.579 599 G N 1.659 110.491 108.800 0.054 0.000 2.176 599 G HA2 -0.244 3.718 3.960 0.003 0.000 0.232 599 G HA3 -0.244 3.718 3.960 0.003 0.000 0.232 599 G C -0.306 174.610 174.900 0.027 0.000 0.986 599 G CA -0.460 44.654 45.100 0.024 0.000 0.643 599 G HN 0.555 nan 8.290 nan 0.000 0.522 600 D N 0.471 120.885 120.400 0.023 0.000 2.424 600 D HA 0.534 5.176 4.640 0.003 0.000 0.244 600 D C 1.541 177.894 176.300 0.089 0.000 1.134 600 D CA 0.623 54.650 54.000 0.046 0.000 0.881 600 D CB 1.228 42.050 40.800 0.037 0.000 1.191 600 D HN 0.399 nan 8.370 nan 0.000 0.445 601 A N 3.803 126.667 122.820 0.074 0.000 2.070 601 A HA -0.189 4.133 4.320 0.003 0.000 0.220 601 A C 1.625 179.270 177.584 0.101 0.000 1.159 601 A CA 0.952 53.039 52.037 0.083 0.000 0.656 601 A CB -0.204 18.828 19.000 0.053 0.000 0.800 601 A HN 0.527 nan 8.150 nan 0.000 0.453 602 N N -0.999 117.759 118.700 0.096 0.000 2.550 602 N HA -0.027 4.715 4.740 0.003 0.000 0.186 602 N C 0.147 175.724 175.510 0.112 0.000 1.110 602 N CA 0.097 53.195 53.050 0.080 0.000 0.912 602 N CB -0.209 38.311 38.487 0.055 0.000 0.968 602 N HN 0.516 nan 8.380 nan 0.000 0.448 603 F N 2.330 122.284 119.950 0.007 0.000 2.553 603 F HA -0.015 4.514 4.527 0.004 0.000 0.356 603 F C 0.595 176.402 175.800 0.012 0.000 1.142 603 F CA -0.193 57.814 58.000 0.011 0.000 1.322 603 F CB 0.535 39.552 39.000 0.030 0.000 1.126 603 F HN -0.151 nan 8.300 nan 0.000 0.599 604 D N 7.394 127.307 120.400 -0.812 0.000 2.460 604 D HA 0.298 4.940 4.640 0.003 0.000 0.232 604 D C -2.041 173.825 176.300 -0.722 0.000 1.079 604 D CA -2.247 51.416 54.000 -0.561 0.000 0.864 604 D CB 1.723 42.308 40.800 -0.357 0.000 1.048 604 D HN 0.212 nan 8.370 nan 0.000 0.523 605 P HA -0.061 nan 4.420 nan 0.000 0.218 605 P C 1.611 178.857 177.300 -0.091 0.000 1.148 605 P CA 0.770 63.819 63.100 -0.085 0.000 0.822 605 P CB 0.380 32.107 31.700 0.046 0.000 0.784 606 L N -1.271 119.884 121.223 -0.113 0.000 2.201 606 L HA -0.082 4.260 4.340 0.003 0.000 0.212 606 L C 2.097 178.916 176.870 -0.084 0.000 1.105 606 L CA 1.913 56.707 54.840 -0.076 0.000 0.775 606 L CB -1.276 40.743 42.059 -0.066 0.000 0.913 606 L HN 0.141 nan 8.230 nan 0.000 0.440 607 T N -5.252 109.218 114.554 -0.140 0.000 3.040 607 T HA 0.071 4.423 4.350 0.003 0.000 0.250 607 T C 0.935 175.578 174.700 -0.095 0.000 1.058 607 T CA -0.148 61.885 62.100 -0.113 0.000 0.988 607 T CB 0.179 68.968 68.868 -0.132 0.000 0.993 607 T HN 0.079 nan 8.240 nan 0.000 0.519 608 S N 2.475 118.107 115.700 -0.112 0.000 2.579 608 S HA 0.435 4.907 4.470 0.003 0.000 0.275 608 S C 0.630 175.274 174.600 0.073 0.000 1.345 608 S CA -0.437 57.779 58.200 0.028 0.000 1.031 608 S CB 0.403 63.718 63.200 0.192 0.000 0.892 608 S HN 0.751 nan 8.310 nan 0.000 0.529 609 S N 3.312 119.078 115.700 0.111 0.000 2.632 609 S HA 0.596 5.069 4.470 0.003 0.000 0.267 609 S C 1.406 176.047 174.600 0.070 0.000 1.276 609 S CA -0.336 57.907 58.200 0.072 0.000 0.998 609 S CB 0.912 64.154 63.200 0.070 0.000 0.953 609 S HN 1.033 nan 8.310 nan 0.000 0.547 610 A N 1.011 123.853 122.820 0.036 0.000 1.865 610 A HA -0.162 4.160 4.320 0.003 0.000 0.217 610 A C 1.955 179.536 177.584 -0.004 0.000 1.191 610 A CA 1.876 53.922 52.037 0.016 0.000 0.623 610 A CB -1.381 17.620 19.000 0.003 0.000 0.826 610 A HN 1.031 nan 8.150 nan 0.000 0.444 611 D N -0.660 119.734 120.400 -0.010 0.000 2.104 611 D HA -0.201 4.441 4.640 0.003 0.000 0.194 611 D C 1.842 178.096 176.300 -0.077 0.000 0.994 611 D CA 1.520 55.489 54.000 -0.051 0.000 0.830 611 D CB -0.357 40.427 40.800 -0.027 0.000 0.959 611 D HN 0.584 nan 8.370 nan 0.000 0.452 612 N N -0.068 118.648 118.700 0.026 0.000 2.142 612 N HA -0.155 4.587 4.740 0.003 0.000 0.186 612 N C 2.237 177.763 175.510 0.026 0.000 1.023 612 N CA 0.364 53.470 53.050 0.093 0.000 0.852 612 N CB -0.021 38.623 38.487 0.261 0.000 0.998 612 N HN 0.131 nan 8.380 nan 0.000 0.424 613 L N 1.395 122.678 121.223 0.100 0.000 2.083 613 L HA -0.102 4.240 4.340 0.003 0.000 0.209 613 L C 2.164 178.986 176.870 -0.080 0.000 1.083 613 L CA 1.641 56.542 54.840 0.101 0.000 0.752 613 L CB -0.981 41.166 42.059 0.146 0.000 0.899 613 L HN 0.081 nan 8.230 nan 0.000 0.433 614 T N -0.478 113.997 114.554 -0.132 0.000 2.684 614 T HA -0.227 4.125 4.350 0.003 0.000 0.267 614 T C 1.888 176.349 174.700 -0.398 0.000 1.036 614 T CA 1.935 63.905 62.100 -0.216 0.000 1.148 614 T CB -0.171 68.569 68.868 -0.215 0.000 0.863 614 T HN 0.349 nan 8.240 nan 0.000 0.436 615 K N 0.540 120.582 120.400 -0.595 0.000 2.155 615 K HA -0.036 4.286 4.320 0.003 0.000 0.203 615 K C 2.493 178.626 176.600 -0.778 0.000 1.052 615 K CA 0.778 56.437 56.287 -1.047 0.000 0.948 615 K CB -0.103 31.472 32.500 -1.542 0.000 0.728 615 K HN 0.172 nan 8.250 nan 0.000 0.448 616 Q N 1.348 120.855 119.800 -0.489 0.000 2.226 616 Q HA -0.085 4.257 4.340 0.003 0.000 0.204 616 Q C 0.531 176.402 176.000 -0.215 0.000 0.975 616 Q CA 1.417 57.022 55.803 -0.329 0.000 0.866 616 Q CB 0.150 28.439 28.738 -0.748 0.000 0.915 616 Q HN 0.178 nan 8.270 nan 0.000 0.440 617 N N 0.785 119.364 118.700 -0.202 0.000 2.328 617 N HA 0.059 4.801 4.740 0.003 0.000 0.247 617 N C -1.114 174.329 175.510 -0.112 0.000 1.165 617 N CA 0.082 53.064 53.050 -0.113 0.000 0.873 617 N CB 0.667 39.116 38.487 -0.064 0.000 1.125 617 N HN 0.137 nan 8.380 nan 0.000 0.513 618 D N 0.695 121.008 120.400 -0.145 0.000 2.440 618 D HA 0.043 4.685 4.640 0.003 0.000 0.252 618 D C 0.652 176.950 176.300 -0.005 0.000 1.180 618 D CA -0.508 53.445 54.000 -0.078 0.000 0.894 618 D CB 1.180 41.911 40.800 -0.116 0.000 1.111 618 D HN 0.083 nan 8.370 nan 0.000 0.544 619 D N 2.860 123.246 120.400 -0.023 0.000 2.332 619 D HA -0.237 4.405 4.640 0.003 0.000 0.209 619 D C 1.470 177.721 176.300 -0.082 0.000 0.988 619 D CA 1.664 55.652 54.000 -0.019 0.000 0.912 619 D CB 0.376 41.181 40.800 0.008 0.000 0.899 619 D HN 0.323 nan 8.370 nan 0.000 0.477 620 A N -0.922 121.765 122.820 -0.222 0.000 2.066 620 A HA -0.058 4.264 4.320 0.003 0.000 0.218 620 A C 1.219 178.555 177.584 -0.414 0.000 1.157 620 A CA 0.765 52.469 52.037 -0.555 0.000 0.670 620 A CB -0.637 17.812 19.000 -0.919 0.000 0.804 620 A HN 0.466 nan 8.150 nan 0.000 0.453 621 Y N -0.448 119.710 120.300 -0.237 0.000 2.457 621 Y HA 0.230 4.783 4.550 0.004 0.000 0.263 621 Y C 0.932 176.800 175.900 -0.053 0.000 1.164 621 Y CA -0.248 57.743 58.100 -0.181 0.000 1.274 621 Y CB 0.053 38.297 38.460 -0.360 0.000 1.097 621 Y HN 0.112 nan 8.280 nan 0.000 0.523 622 K N 0.575 121.019 120.400 0.074 0.000 2.484 622 K HA 0.213 4.535 4.320 0.003 0.000 0.280 622 K C 1.182 177.827 176.600 0.075 0.000 1.013 622 K CA 1.269 57.607 56.287 0.084 0.000 1.029 622 K CB -0.047 32.476 32.500 0.038 0.000 0.902 622 K HN 0.518 nan 8.250 nan 0.000 0.481 623 G N 3.311 112.169 108.800 0.096 0.000 2.284 623 G HA2 -0.258 3.704 3.960 0.003 0.000 0.230 623 G HA3 -0.258 3.704 3.960 0.003 0.000 0.230 623 G C 0.144 175.087 174.900 0.072 0.000 1.021 623 G CA -0.052 45.083 45.100 0.058 0.000 0.619 623 G HN 0.533 nan 8.290 nan 0.000 0.510 624 L N 2.252 123.565 121.223 0.149 0.000 2.461 624 L HA 0.324 4.666 4.340 0.003 0.000 0.272 624 L C 1.159 178.098 176.870 0.116 0.000 1.197 624 L CA 0.013 54.961 54.840 0.179 0.000 0.836 624 L CB 0.493 42.735 42.059 0.304 0.000 1.105 624 L HN 0.173 nan 8.230 nan 0.000 0.477 625 T N 2.078 116.652 114.554 0.033 0.000 2.928 625 T HA -0.030 4.322 4.350 0.003 0.000 0.305 625 T C 0.387 174.921 174.700 -0.276 0.000 1.035 625 T CA -0.140 61.903 62.100 -0.095 0.000 1.145 625 T CB 0.094 68.942 68.868 -0.035 0.000 0.963 625 T HN 0.411 nan 8.240 nan 0.000 0.545 626 N N 3.230 121.594 118.700 -0.560 0.000 2.527 626 N HA 0.173 4.915 4.740 0.003 0.000 0.236 626 N C 0.434 175.762 175.510 -0.304 0.000 0.999 626 N CA -0.371 52.145 53.050 -0.889 0.000 0.935 626 N CB 0.243 38.040 38.487 -1.150 0.000 1.132 626 N HN 0.544 nan 8.380 nan 0.000 0.511 627 L N 1.341 122.497 121.223 -0.111 0.000 2.591 627 L HA 0.210 4.552 4.340 0.003 0.000 0.228 627 L C -0.050 176.830 176.870 0.015 0.000 1.133 627 L CA 0.459 55.287 54.840 -0.020 0.000 0.880 627 L CB 0.219 42.296 42.059 0.031 0.000 1.033 627 L HN 0.353 nan 8.230 nan 0.000 0.450 628 D N -0.122 120.298 120.400 0.034 0.000 2.819 628 D HA 0.048 4.690 4.640 0.003 0.000 0.326 628 D C 0.128 176.484 176.300 0.094 0.000 1.408 628 D CA 0.002 54.045 54.000 0.072 0.000 0.811 628 D CB 0.654 41.517 40.800 0.105 0.000 1.148 628 D HN 0.231 nan 8.370 nan 0.000 0.457 629 E N 1.696 121.939 120.200 0.072 0.000 2.384 629 E HA 0.026 4.378 4.350 0.003 0.000 0.266 629 E C -0.246 176.399 176.600 0.076 0.000 1.012 629 E CA -0.009 56.470 56.400 0.131 0.000 0.901 629 E CB 0.679 30.445 29.700 0.112 0.000 0.967 629 E HN -0.216 nan 8.360 nan 0.000 0.435 630 K N 2.568 123.008 120.400 0.068 0.000 2.156 630 K HA 0.389 4.711 4.320 0.003 0.000 0.250 630 K C 0.200 176.790 176.600 -0.017 0.000 0.955 630 K CA -0.593 55.707 56.287 0.023 0.000 0.855 630 K CB 1.865 34.381 32.500 0.027 0.000 1.101 630 K HN 0.711 nan 8.250 nan 0.000 0.434 631 G N 0.140 108.930 108.800 -0.017 0.000 2.582 631 G HA2 0.056 4.018 3.960 0.003 0.000 0.232 631 G HA3 0.056 4.018 3.960 0.003 0.000 0.232 631 G C 0.840 175.717 174.900 -0.038 0.000 1.458 631 G CA -0.088 44.993 45.100 -0.031 0.000 1.062 631 G HN 0.451 nan 8.290 nan 0.000 0.566 632 T N 1.167 115.701 114.554 -0.034 0.000 2.622 632 T HA -0.129 4.224 4.350 0.003 0.000 0.266 632 T C 1.940 176.625 174.700 -0.025 0.000 1.047 632 T CA 1.901 63.981 62.100 -0.033 0.000 1.159 632 T CB -0.424 68.429 68.868 -0.026 0.000 0.863 632 T HN 0.552 nan 8.240 nan 0.000 0.422 633 D N 1.467 121.857 120.400 -0.017 0.000 2.263 633 D HA -0.106 4.536 4.640 0.003 0.000 0.208 633 D C 1.108 177.403 176.300 -0.008 0.000 0.971 633 D CA 0.671 54.665 54.000 -0.011 0.000 0.867 633 D CB -0.283 40.513 40.800 -0.007 0.000 0.929 633 D HN 0.487 nan 8.370 nan 0.000 0.492 634 K N -1.053 119.342 120.400 -0.008 0.000 3.445 634 K HA -0.223 4.099 4.320 0.003 0.000 0.316 634 K C 0.974 177.579 176.600 0.007 0.000 1.278 634 K CA 1.054 57.341 56.287 -0.000 0.000 0.976 634 K CB -0.983 31.516 32.500 -0.001 0.000 1.238 634 K HN 0.163 nan 8.250 nan 0.000 0.430 635 Q N -0.102 119.700 119.800 0.004 0.000 2.282 635 Q HA 0.131 4.473 4.340 0.003 0.000 0.206 635 Q C -0.023 175.982 176.000 0.007 0.000 0.878 635 Q CA 0.727 56.534 55.803 0.006 0.000 0.944 635 Q CB 1.379 30.119 28.738 0.003 0.000 1.100 635 Q HN 0.259 nan 8.270 nan 0.000 0.509 636 T N 1.650 116.207 114.554 0.006 0.000 2.912 636 T HA 0.460 4.812 4.350 0.003 0.000 0.299 636 T C -2.733 171.973 174.700 0.009 0.000 1.052 636 T CA -1.373 60.731 62.100 0.006 0.000 0.996 636 T CB 2.529 71.398 68.868 0.002 0.000 1.070 636 T HN -0.182 nan 8.240 nan 0.000 0.465 637 P HA 0.264 nan 4.420 nan 0.000 0.279 637 P C 0.908 178.212 177.300 0.008 0.000 1.239 637 P CA -0.469 62.640 63.100 0.015 0.000 0.789 637 P CB 0.748 32.458 31.700 0.017 0.000 0.933 638 V N 2.567 122.485 119.914 0.007 0.000 2.332 638 V HA -0.135 3.987 4.120 0.003 0.000 0.248 638 V C 1.037 177.131 176.094 -0.000 0.000 1.055 638 V CA 1.626 63.926 62.300 0.000 0.000 1.038 638 V CB -0.300 31.523 31.823 0.000 0.000 0.651 638 V HN 0.322 nan 8.190 nan 0.000 0.450 639 V N 0.589 120.503 119.914 0.001 0.000 2.370 639 V HA 0.687 4.809 4.120 0.003 0.000 0.279 639 V C 0.362 176.457 176.094 0.003 0.000 1.029 639 V CA -0.632 61.668 62.300 -0.000 0.000 0.870 639 V CB 0.895 32.715 31.823 -0.004 0.000 0.984 639 V HN 0.350 nan 8.190 nan 0.000 0.451 640 A N 3.272 126.093 122.820 0.002 0.000 2.406 640 A HA 0.253 4.575 4.320 0.003 0.000 0.243 640 A C 1.159 178.746 177.584 0.005 0.000 1.082 640 A CA -0.208 51.831 52.037 0.004 0.000 0.786 640 A CB 0.093 19.095 19.000 0.003 0.000 1.029 640 A HN 0.853 nan 8.150 nan 0.000 0.495 641 D N 0.525 120.929 120.400 0.007 0.000 2.104 641 D HA -0.110 4.532 4.640 0.003 0.000 0.194 641 D C 0.311 176.615 176.300 0.006 0.000 0.994 641 D CA 1.572 55.577 54.000 0.008 0.000 0.830 641 D CB -0.166 40.639 40.800 0.009 0.000 0.959 641 D HN 0.548 nan 8.370 nan 0.000 0.452 642 N N 0.533 119.236 118.700 0.005 0.000 3.111 642 N HA 0.054 4.796 4.740 0.003 0.000 0.302 642 N C -0.893 174.619 175.510 0.003 0.000 1.317 642 N CA 0.282 53.334 53.050 0.004 0.000 1.151 642 N CB 0.144 38.634 38.487 0.004 0.000 1.456 642 N HN -0.047 nan 8.380 nan 0.000 0.547 643 T N -0.254 114.302 114.554 0.003 0.000 2.824 643 T HA 0.557 4.909 4.350 0.003 0.000 0.282 643 T C 0.187 174.889 174.700 0.003 0.000 0.993 643 T CA -0.790 61.311 62.100 0.002 0.000 0.967 643 T CB 1.925 70.793 68.868 0.001 0.000 0.960 643 T HN 0.262 nan 8.240 nan 0.000 0.441 644 A N 2.482 125.303 122.820 0.002 0.000 2.520 644 A HA 0.612 4.934 4.320 0.003 0.000 0.245 644 A C 0.724 178.309 177.584 0.002 0.000 1.072 644 A CA -0.413 51.626 52.037 0.003 0.000 0.761 644 A CB -0.236 18.765 19.000 0.003 0.000 1.004 644 A HN 1.071 nan 8.150 nan 0.000 0.499 645 A N 2.510 125.332 122.820 0.004 0.000 2.302 645 A HA 0.718 5.040 4.320 0.003 0.000 0.285 645 A C 0.736 178.322 177.584 0.003 0.000 1.105 645 A CA 0.264 52.303 52.037 0.003 0.000 0.816 645 A CB 0.254 19.257 19.000 0.006 0.000 1.067 645 A HN 1.588 nan 8.150 nan 0.000 0.489 646 T N -1.965 112.590 114.554 0.002 0.000 2.949 646 T HA 0.448 4.800 4.350 0.003 0.000 0.287 646 T C 0.872 175.574 174.700 0.004 0.000 1.034 646 T CA -0.136 61.965 62.100 0.002 0.000 1.018 646 T CB 0.931 69.799 68.868 -0.000 0.000 1.135 646 T HN 0.414 nan 8.240 nan 0.000 0.532 647 V N 1.467 121.384 119.914 0.004 0.000 2.490 647 V HA 0.020 4.142 4.120 0.003 0.000 0.250 647 V C 2.809 178.906 176.094 0.004 0.000 1.061 647 V CA 2.352 64.655 62.300 0.005 0.000 1.064 647 V CB -1.362 30.463 31.823 0.005 0.000 0.670 647 V HN 1.099 nan 8.190 nan 0.000 0.461 648 G N -0.344 108.457 108.800 0.001 0.000 2.408 648 G HA2 -0.205 3.757 3.960 0.003 0.000 0.217 648 G HA3 -0.205 3.757 3.960 0.003 0.000 0.217 648 G C 1.207 176.106 174.900 -0.003 0.000 1.150 648 G CA 0.838 45.937 45.100 -0.001 0.000 0.776 648 G HN 0.508 nan 8.290 nan 0.000 0.542 649 D N 0.757 121.155 120.400 -0.003 0.000 2.117 649 D HA -0.065 4.577 4.640 0.003 0.000 0.198 649 D C 2.664 178.967 176.300 0.005 0.000 0.982 649 D CA 0.423 54.420 54.000 -0.005 0.000 0.828 649 D CB -0.259 40.538 40.800 -0.005 0.000 0.967 649 D HN 0.291 nan 8.370 nan 0.000 0.464 650 L N 0.392 121.621 121.223 0.010 0.000 2.083 650 L HA -0.117 4.225 4.340 0.003 0.000 0.209 650 L C 2.543 179.424 176.870 0.018 0.000 1.083 650 L CA 1.016 55.867 54.840 0.018 0.000 0.752 650 L CB -0.387 41.683 42.059 0.018 0.000 0.899 650 L HN -0.049 nan 8.230 nan 0.000 0.433 651 R N 0.024 120.530 120.500 0.011 0.000 2.159 651 R HA -0.111 4.231 4.340 0.003 0.000 0.237 651 R C 2.052 178.357 176.300 0.008 0.000 1.131 651 R CA 1.169 57.274 56.100 0.008 0.000 0.982 651 R CB -0.412 29.890 30.300 0.003 0.000 0.868 651 R HN 0.413 nan 8.270 nan 0.000 0.453 652 G N -0.322 108.485 108.800 0.010 0.000 3.088 652 G HA2 0.069 4.031 3.960 0.003 0.000 0.217 652 G HA3 0.069 4.031 3.960 0.003 0.000 0.217 652 G C -0.013 174.909 174.900 0.037 0.000 1.159 652 G CA -0.351 44.759 45.100 0.016 0.000 0.760 652 G HN -0.056 nan 8.290 nan 0.000 0.550 653 L N 1.251 122.499 121.223 0.042 0.000 2.426 653 L HA 0.673 5.015 4.340 0.003 0.000 0.271 653 L C 0.733 177.647 176.870 0.073 0.000 1.169 653 L CA 0.176 55.057 54.840 0.070 0.000 0.836 653 L CB 0.827 42.928 42.059 0.070 0.000 1.112 653 L HN 0.195 nan 8.230 nan 0.000 0.465 654 G N 2.386 111.253 108.800 0.111 0.000 2.325 654 G HA2 0.377 4.339 3.960 0.003 0.000 0.297 654 G HA3 0.377 4.339 3.960 0.003 0.000 0.297 654 G C -2.079 172.914 174.900 0.156 0.000 1.448 654 G CA -0.750 44.400 45.100 0.082 0.000 0.838 654 G HN 0.624 nan 8.290 nan 0.000 0.579 655 W N 0.105 121.400 121.300 -0.008 0.000 2.799 655 W HA 0.757 5.418 4.660 0.002 0.000 0.349 655 W C -0.952 175.507 176.519 -0.100 0.000 1.100 655 W CA -1.498 55.829 57.345 -0.030 0.000 1.174 655 W CB 1.042 30.506 29.460 0.006 0.000 1.427 655 W HN 0.422 nan 8.180 nan 0.000 0.547 656 V N 4.074 123.969 119.914 -0.033 0.000 2.432 656 V HA 0.256 4.378 4.120 0.003 0.000 0.275 656 V C 0.218 176.282 176.094 -0.049 0.000 1.043 656 V CA -0.639 61.506 62.300 -0.258 0.000 0.925 656 V CB 1.147 32.647 31.823 -0.539 0.000 0.985 656 V HN 0.523 nan 8.190 nan 0.000 0.466 657 I N 5.456 125.909 120.570 -0.194 0.000 2.377 657 I HA 0.692 4.864 4.170 0.003 0.000 0.293 657 I C 0.099 176.220 176.117 0.006 0.000 0.987 657 I CA 0.230 61.541 61.300 0.018 0.000 1.185 657 I CB 1.626 39.590 38.000 -0.060 0.000 1.341 657 I HN 0.833 nan 8.210 nan 0.000 0.455 658 S N 5.852 121.629 115.700 0.128 0.000 2.618 658 S HA 0.979 5.451 4.470 0.003 0.000 0.277 658 S C -0.955 173.781 174.600 0.227 0.000 1.138 658 S CA -0.617 57.666 58.200 0.138 0.000 0.844 658 S CB 2.016 65.263 63.200 0.078 0.000 1.127 658 S HN 0.970 nan 8.310 nan 0.000 0.474 659 A N 0.199 123.169 122.820 0.250 0.000 2.606 659 A HA 0.709 5.031 4.320 0.003 0.000 0.293 659 A C -0.629 177.044 177.584 0.148 0.000 1.082 659 A CA -0.683 51.468 52.037 0.191 0.000 0.685 659 A CB 0.939 20.053 19.000 0.190 0.000 1.284 659 A HN 0.746 nan 8.150 nan 0.000 0.408 660 D N 0.315 120.773 120.400 0.096 0.000 2.349 660 D HA 0.109 4.751 4.640 0.003 0.000 0.215 660 D C -0.119 176.220 176.300 0.064 0.000 1.016 660 D CA 1.119 55.163 54.000 0.074 0.000 0.870 660 D CB 0.380 41.211 40.800 0.051 0.000 0.917 660 D HN 0.432 nan 8.370 nan 0.000 0.524 661 K N -0.289 120.149 120.400 0.064 0.000 2.426 661 K HA 0.407 4.729 4.320 0.003 0.000 0.251 661 K C -0.757 175.863 176.600 0.033 0.000 0.941 661 K CA -0.538 55.772 56.287 0.039 0.000 0.808 661 K CB 2.533 35.043 32.500 0.016 0.000 1.265 661 K HN -0.292 nan 8.250 nan 0.000 0.432 662 T N 1.757 116.321 114.554 0.017 0.000 2.758 662 T HA 0.174 4.526 4.350 0.003 0.000 0.285 662 T C -0.441 174.224 174.700 -0.059 0.000 0.981 662 T CA -0.534 61.555 62.100 -0.018 0.000 0.965 662 T CB 0.943 69.826 68.868 0.025 0.000 0.927 662 T HN 0.457 nan 8.240 nan 0.000 0.448 663 T N 3.152 117.635 114.554 -0.119 0.000 2.822 663 T HA 0.309 4.661 4.350 0.003 0.000 0.288 663 T C 1.557 176.219 174.700 -0.065 0.000 0.991 663 T CA 0.891 62.934 62.100 -0.095 0.000 1.176 663 T CB -0.032 68.758 68.868 -0.131 0.000 0.951 663 T HN 1.002 nan 8.240 nan 0.000 0.526 664 G N 2.422 111.196 108.800 -0.042 0.000 2.168 664 G HA2 -0.153 3.809 3.960 0.003 0.000 0.263 664 G HA3 -0.153 3.809 3.960 0.003 0.000 0.263 664 G C 0.464 175.350 174.900 -0.024 0.000 0.977 664 G CA 0.162 45.244 45.100 -0.030 0.000 0.659 664 G HN 1.153 nan 8.290 nan 0.000 0.533 665 G N -1.413 107.373 108.800 -0.022 0.000 3.119 665 G HA2 0.753 4.715 3.960 0.003 0.000 0.206 665 G HA3 0.753 4.715 3.960 0.003 0.000 0.206 665 G C 0.612 175.508 174.900 -0.007 0.000 1.313 665 G CA 0.686 45.778 45.100 -0.013 0.000 1.010 665 G HN 1.454 nan 8.290 nan 0.000 0.578 666 S N -1.457 114.242 115.700 -0.001 0.000 3.101 666 S HA 0.376 4.849 4.470 0.003 0.000 0.252 666 S C 0.177 174.782 174.600 0.008 0.000 0.920 666 S CA 0.506 58.708 58.200 0.003 0.000 1.158 666 S CB -0.141 63.059 63.200 0.001 0.000 1.125 666 S HN 1.218 nan 8.310 nan 0.000 0.608 667 T N -0.863 113.698 114.554 0.012 0.000 2.838 667 T HA 0.648 5.000 4.350 0.003 0.000 0.292 667 T C -0.726 173.994 174.700 0.034 0.000 1.113 667 T CA -0.836 61.274 62.100 0.017 0.000 1.008 667 T CB 1.537 70.409 68.868 0.006 0.000 1.259 667 T HN 0.223 nan 8.240 nan 0.000 0.520 668 E N 0.609 120.833 120.200 0.039 0.000 2.422 668 E HA 0.157 4.509 4.350 0.003 0.000 0.260 668 E C -1.184 175.462 176.600 0.077 0.000 1.108 668 E CA -0.454 55.986 56.400 0.068 0.000 0.943 668 E CB 0.385 30.129 29.700 0.072 0.000 0.961 668 E HN 0.759 nan 8.360 nan 0.000 0.443 669 Y N 1.062 121.341 120.300 -0.035 0.000 2.485 669 Y HA 0.437 4.991 4.550 0.005 0.000 0.345 669 Y C -0.631 175.257 175.900 -0.019 0.000 0.998 669 Y CA -0.593 57.453 58.100 -0.090 0.000 1.059 669 Y CB 1.530 39.952 38.460 -0.062 0.000 1.234 669 Y HN 0.751 nan 8.280 nan 0.000 0.461 670 H N 2.969 121.398 119.070 -1.068 0.000 3.094 670 H HA 0.489 5.047 4.556 0.003 0.000 0.335 670 H C -2.234 172.534 175.328 -0.934 0.000 1.254 670 H CA -0.971 54.548 56.048 -0.882 0.000 1.240 670 H CB 2.170 31.697 29.762 -0.392 0.000 1.936 670 H HN 0.687 nan 8.280 nan 0.000 0.536 671 D N 0.639 120.761 120.400 -0.464 0.000 2.665 671 D HA 0.200 4.842 4.640 0.003 0.000 0.287 671 D C -1.093 175.028 176.300 -0.298 0.000 1.266 671 D CA -0.358 53.459 54.000 -0.306 0.000 0.830 671 D CB 2.738 43.367 40.800 -0.284 0.000 1.356 671 D HN 0.648 nan 8.370 nan 0.000 0.437 672 Q N -0.010 119.627 119.800 -0.272 0.000 2.266 672 Q HA 0.647 4.989 4.340 0.003 0.000 0.261 672 Q C -0.855 174.899 176.000 -0.410 0.000 0.985 672 Q CA -1.049 54.551 55.803 -0.339 0.000 0.873 672 Q CB 2.822 31.419 28.738 -0.236 0.000 1.306 672 Q HN 0.099 nan 8.270 nan 0.000 0.447 673 V N 2.905 122.430 119.914 -0.649 0.000 2.284 673 V HA 0.344 4.466 4.120 0.003 0.000 0.274 673 V C -0.010 175.817 176.094 -0.445 0.000 1.023 673 V CA -0.486 61.395 62.300 -0.697 0.000 0.808 673 V CB 0.586 31.566 31.823 -1.405 0.000 1.035 673 V HN 0.637 nan 8.190 nan 0.000 0.445 674 R N 2.026 122.401 120.500 -0.207 0.000 2.603 674 R HA 0.378 4.720 4.340 0.003 0.000 0.231 674 R C 0.175 176.466 176.300 -0.014 0.000 1.263 674 R CA -1.022 55.032 56.100 -0.077 0.000 1.102 674 R CB 0.698 30.964 30.300 -0.056 0.000 1.527 674 R HN 0.620 nan 8.270 nan 0.000 0.554 675 N N 0.181 118.894 118.700 0.022 0.000 2.412 675 N HA -0.009 4.733 4.740 0.003 0.000 0.258 675 N C -0.025 175.499 175.510 0.023 0.000 1.236 675 N CA 1.304 54.378 53.050 0.040 0.000 0.882 675 N CB 0.503 39.012 38.487 0.037 0.000 1.066 675 N HN 0.694 nan 8.380 nan 0.000 0.465 676 A N 1.552 124.393 122.820 0.035 0.000 2.952 676 A HA -0.240 4.082 4.320 0.003 0.000 0.252 676 A C 0.033 177.624 177.584 0.011 0.000 1.323 676 A CA 0.519 52.572 52.037 0.025 0.000 0.957 676 A CB -2.468 16.543 19.000 0.017 0.000 1.130 676 A HN 0.745 nan 8.150 nan 0.000 0.799 677 N N 0.224 118.924 118.700 0.000 0.000 2.463 677 N HA 0.493 5.235 4.740 0.003 0.000 0.270 677 N C -0.089 175.421 175.510 -0.000 0.000 1.205 677 N CA 0.071 53.105 53.050 -0.026 0.000 0.974 677 N CB 0.921 39.357 38.487 -0.084 0.000 1.197 677 N HN 0.676 nan 8.380 nan 0.000 0.504 678 E N 0.355 120.547 120.200 -0.013 0.000 2.210 678 E HA 0.420 4.772 4.350 0.003 0.000 0.266 678 E C -1.500 175.089 176.600 -0.019 0.000 0.883 678 E CA -0.672 55.733 56.400 0.008 0.000 0.761 678 E CB 1.314 31.016 29.700 0.004 0.000 1.156 678 E HN 0.132 nan 8.360 nan 0.000 0.412 679 V N 4.728 124.650 119.914 0.013 0.000 2.384 679 V HA 0.368 4.490 4.120 0.003 0.000 0.287 679 V C -0.254 175.746 176.094 -0.156 0.000 1.020 679 V CA -0.688 61.567 62.300 -0.075 0.000 0.850 679 V CB 1.494 33.342 31.823 0.043 0.000 0.987 679 V HN 0.595 nan 8.190 nan 0.000 0.436 680 K N 3.918 124.146 120.400 -0.285 0.000 2.244 680 K HA 0.606 4.928 4.320 0.003 0.000 0.260 680 K C -1.528 174.801 176.600 -0.451 0.000 0.951 680 K CA -0.568 55.578 56.287 -0.235 0.000 0.826 680 K CB 1.191 33.623 32.500 -0.113 0.000 1.108 680 K HN 0.479 nan 8.250 nan 0.000 0.433 681 F N 4.152 124.130 119.950 0.047 0.000 2.361 681 F HA 0.321 4.849 4.527 0.001 0.000 0.364 681 F C 0.380 176.194 175.800 0.024 0.000 1.120 681 F CA -0.680 57.360 58.000 0.066 0.000 1.102 681 F CB 1.013 40.065 39.000 0.086 0.000 1.183 681 F HN 0.103 nan 8.300 nan 0.000 0.476 682 K N 2.397 122.859 120.400 0.103 0.000 2.156 682 K HA 0.389 4.711 4.320 0.003 0.000 0.271 682 K C -0.096 176.555 176.600 0.084 0.000 0.995 682 K CA -0.493 55.830 56.287 0.059 0.000 0.890 682 K CB 1.734 34.237 32.500 0.005 0.000 1.073 682 K HN 0.428 nan 8.250 nan 0.000 0.454 683 S N 0.742 116.471 115.700 0.048 0.000 2.564 683 S HA 0.396 4.869 4.470 0.003 0.000 0.278 683 S C 0.528 175.154 174.600 0.042 0.000 1.333 683 S CA -0.450 57.778 58.200 0.046 0.000 1.048 683 S CB 1.088 64.298 63.200 0.018 0.000 0.900 683 S HN 0.735 nan 8.310 nan 0.000 0.505 684 G N 1.274 110.105 108.800 0.052 0.000 3.175 684 G HA2 0.422 4.384 3.960 0.003 0.000 0.255 684 G HA3 0.422 4.384 3.960 0.003 0.000 0.255 684 G C -0.609 174.308 174.900 0.029 0.000 1.352 684 G CA -0.953 44.169 45.100 0.036 0.000 1.037 684 G HN 0.616 nan 8.290 nan 0.000 0.556 685 N N -0.271 118.442 118.700 0.022 0.000 2.438 685 N HA 0.404 5.146 4.740 0.003 0.000 0.267 685 N C 1.217 176.741 175.510 0.023 0.000 1.222 685 N CA 1.702 54.763 53.050 0.018 0.000 0.930 685 N CB 0.492 38.986 38.487 0.012 0.000 1.083 685 N HN 1.341 nan 8.380 nan 0.000 0.476 686 G N 3.103 111.916 108.800 0.023 0.000 2.299 686 G HA2 -0.234 3.728 3.960 0.003 0.000 0.237 686 G HA3 -0.234 3.728 3.960 0.003 0.000 0.237 686 G C 0.073 174.995 174.900 0.036 0.000 1.027 686 G CA 0.269 45.384 45.100 0.026 0.000 0.619 686 G HN 0.569 nan 8.290 nan 0.000 0.513 687 I N 1.616 122.215 120.570 0.049 0.000 2.378 687 I HA 0.376 4.548 4.170 0.003 0.000 0.291 687 I C -0.859 175.294 176.117 0.060 0.000 0.992 687 I CA -0.983 60.360 61.300 0.072 0.000 1.154 687 I CB 1.669 39.737 38.000 0.114 0.000 1.315 687 I HN -0.056 nan 8.210 nan 0.000 0.448 688 N N 5.737 124.461 118.700 0.041 0.000 2.422 688 N HA 0.347 5.089 4.740 0.003 0.000 0.266 688 N C -0.809 174.672 175.510 -0.047 0.000 1.007 688 N CA -0.274 52.778 53.050 0.003 0.000 0.941 688 N CB 2.337 40.818 38.487 -0.010 0.000 1.115 688 N HN 0.220 nan 8.380 nan 0.000 0.492 689 V N 1.877 121.743 119.914 -0.079 0.000 2.370 689 V HA 0.477 4.599 4.120 0.003 0.000 0.283 689 V C 0.169 176.147 176.094 -0.193 0.000 1.023 689 V CA -0.593 61.564 62.300 -0.237 0.000 0.857 689 V CB 1.011 32.739 31.823 -0.159 0.000 0.985 689 V HN 0.753 nan 8.190 nan 0.000 0.443 690 S N 3.213 118.760 115.700 -0.255 0.000 2.599 690 S HA 0.955 5.427 4.470 0.003 0.000 0.287 690 S C -0.246 174.255 174.600 -0.166 0.000 1.105 690 S CA -0.444 57.663 58.200 -0.154 0.000 0.899 690 S CB 2.256 65.391 63.200 -0.108 0.000 1.100 690 S HN 1.028 nan 8.310 nan 0.000 0.482 691 G N -0.190 108.555 108.800 -0.091 0.000 2.533 691 G HA2 0.727 4.689 3.960 0.003 0.000 0.304 691 G HA3 0.727 4.689 3.960 0.003 0.000 0.304 691 G C -1.508 173.365 174.900 -0.046 0.000 1.263 691 G CA -0.962 44.095 45.100 -0.072 0.000 0.964 691 G HN 0.769 nan 8.290 nan 0.000 0.479 692 K N -0.115 120.261 120.400 -0.040 0.000 2.580 692 K HA 0.463 4.785 4.320 0.003 0.000 0.258 692 K C -0.910 175.678 176.600 -0.021 0.000 0.936 692 K CA -0.413 55.858 56.287 -0.026 0.000 0.852 692 K CB 1.348 33.831 32.500 -0.030 0.000 1.329 692 K HN 0.487 nan 8.250 nan 0.000 0.430 693 T N 2.847 117.394 114.554 -0.011 0.000 2.743 693 T HA 0.497 4.849 4.350 0.003 0.000 0.293 693 T C -0.854 173.840 174.700 -0.010 0.000 0.945 693 T CA -0.462 61.633 62.100 -0.008 0.000 1.030 693 T CB 0.637 69.504 68.868 -0.001 0.000 0.912 693 T HN 0.249 nan 8.240 nan 0.000 0.483 694 V N 5.030 124.937 119.914 -0.012 0.000 2.483 694 V HA 0.363 4.485 4.120 0.003 0.000 0.297 694 V C 0.139 176.228 176.094 -0.009 0.000 1.027 694 V CA -1.211 61.083 62.300 -0.011 0.000 0.855 694 V CB 1.453 33.268 31.823 -0.013 0.000 0.995 694 V HN 0.955 nan 8.190 nan 0.000 0.424 695 N N 4.006 122.702 118.700 -0.007 0.000 2.714 695 N HA -0.234 4.508 4.740 0.003 0.000 0.252 695 N C 1.275 176.781 175.510 -0.006 0.000 1.014 695 N CA 1.536 54.583 53.050 -0.006 0.000 0.735 695 N CB -0.945 37.538 38.487 -0.007 0.000 0.924 695 N HN 1.565 nan 8.380 nan 0.000 0.540 696 G N -1.023 107.774 108.800 -0.005 0.000 2.267 696 G HA2 -0.395 3.567 3.960 0.003 0.000 0.257 696 G HA3 -0.395 3.567 3.960 0.003 0.000 0.257 696 G C 0.225 175.121 174.900 -0.006 0.000 0.998 696 G CA 0.677 45.774 45.100 -0.004 0.000 0.620 696 G HN 0.565 nan 8.290 nan 0.000 0.529 697 R N 0.502 120.995 120.500 -0.010 0.000 2.298 697 R HA 0.500 4.842 4.340 0.003 0.000 0.310 697 R C -0.010 176.281 176.300 -0.015 0.000 1.068 697 R CA -0.570 55.522 56.100 -0.015 0.000 0.957 697 R CB 0.444 30.733 30.300 -0.018 0.000 1.003 697 R HN 0.110 nan 8.270 nan 0.000 0.454 698 R N 2.504 122.995 120.500 -0.015 0.000 2.272 698 R HA 0.069 4.411 4.340 0.003 0.000 0.334 698 R C -0.406 175.873 176.300 -0.034 0.000 1.117 698 R CA 0.148 56.240 56.100 -0.013 0.000 0.966 698 R CB 0.305 30.608 30.300 0.005 0.000 1.049 698 R HN 0.518 nan 8.270 nan 0.000 0.477 699 E N 3.631 123.806 120.200 -0.041 0.000 2.175 699 E HA 0.306 4.658 4.350 0.003 0.000 0.278 699 E C -0.266 176.275 176.600 -0.098 0.000 0.969 699 E CA -0.700 55.664 56.400 -0.059 0.000 0.796 699 E CB 1.800 31.473 29.700 -0.044 0.000 1.104 699 E HN 0.220 nan 8.360 nan 0.000 0.395 700 I N 2.680 123.164 120.570 -0.143 0.000 2.362 700 I HA 0.220 4.392 4.170 0.003 0.000 0.289 700 I C 0.065 175.989 176.117 -0.321 0.000 0.994 700 I CA -0.529 60.605 61.300 -0.277 0.000 1.158 700 I CB 1.213 38.965 38.000 -0.414 0.000 1.315 700 I HN 0.384 nan 8.210 nan 0.000 0.451 701 T N 6.852 121.160 114.554 -0.410 0.000 2.824 701 T HA 0.639 4.991 4.350 0.003 0.000 0.280 701 T C -0.536 173.832 174.700 -0.553 0.000 0.995 701 T CA -0.212 61.705 62.100 -0.306 0.000 1.009 701 T CB 0.792 69.575 68.868 -0.141 0.000 0.955 701 T HN 0.117 nan 8.240 nan 0.000 0.452 702 F N 2.628 122.565 119.950 -0.023 0.000 2.467 702 F HA 0.538 5.066 4.527 0.001 0.000 0.336 702 F C 0.572 176.370 175.800 -0.005 0.000 1.123 702 F CA -0.971 57.025 58.000 -0.007 0.000 0.964 702 F CB 1.454 40.450 39.000 -0.007 0.000 1.136 702 F HN 0.592 nan 8.300 nan 0.000 0.447 703 E N 2.530 122.805 120.200 0.125 0.000 2.412 703 E HA 0.538 4.890 4.350 0.003 0.000 0.279 703 E C -1.719 174.920 176.600 0.065 0.000 0.984 703 E CA -1.069 55.378 56.400 0.078 0.000 0.788 703 E CB 1.915 31.637 29.700 0.036 0.000 1.277 703 E HN 0.482 nan 8.360 nan 0.000 0.455 704 L N 1.633 122.886 121.223 0.049 0.000 2.416 704 L HA 0.418 4.761 4.340 0.003 0.000 0.272 704 L C 0.637 177.523 176.870 0.027 0.000 1.161 704 L CA -0.261 54.602 54.840 0.039 0.000 0.845 704 L CB 0.695 42.772 42.059 0.030 0.000 1.119 704 L HN 0.753 nan 8.230 nan 0.000 0.464 705 A N 0.000 122.835 122.820 0.025 0.000 2.254 705 A HA 0.000 4.322 4.320 0.003 0.000 0.244 705 A CA 0.000 52.047 52.037 0.016 0.000 0.836 705 A CB 0.000 19.009 19.000 0.016 0.000 0.831 705 A HN 0.000 nan 8.150 nan 0.000 0.486