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_A DATA FIRST_RESID 548 DATA SEQUENCE GAKTEINKDG LTITPANGAG ANNANTISVT KDGISAGGQS VKNVVSGLKK DATA SEQUENCE FGDANFDPLT SSADNLTKQN DDAYKGLTNL DEKGTDKQTP VVADNTAATV DATA SEQUENCE GDLRGLGWVI SADKTTGGST EYHDQVRNAN EVKFKSGNGI NVSGKTVNGR DATA SEQUENCE REITFELA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 548 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 548 G C 0.000 174.901 174.900 0.001 0.000 0.946 548 G CA 0.000 45.100 45.100 0.001 0.000 0.502 549 A N 0.994 123.815 122.820 0.001 0.000 2.407 549 A HA 0.660 4.981 4.320 0.002 0.000 0.248 549 A C 0.347 177.931 177.584 0.001 0.000 1.082 549 A CA 0.482 52.520 52.037 0.001 0.000 0.785 549 A CB 0.270 19.271 19.000 0.001 0.000 1.020 549 A HN 0.743 nan 8.150 nan 0.000 0.489 550 K N 0.285 120.685 120.400 0.001 0.000 2.477 550 K HA 0.727 5.048 4.320 0.002 0.000 0.255 550 K C -1.288 175.313 176.600 0.001 0.000 0.952 550 K CA -0.612 55.675 56.287 0.001 0.000 0.826 550 K CB 1.955 34.455 32.500 0.001 0.000 1.331 550 K HN 0.323 nan 8.250 nan 0.000 0.437 551 T N 1.846 116.400 114.554 0.001 0.000 2.815 551 T HA 0.257 4.608 4.350 0.002 0.000 0.289 551 T C -1.209 173.492 174.700 0.001 0.000 1.000 551 T CA -0.661 61.439 62.100 0.001 0.000 0.958 551 T CB 1.024 69.892 68.868 0.001 0.000 0.944 551 T HN 0.527 nan 8.240 nan 0.000 0.442 552 E N 2.846 123.047 120.200 0.001 0.000 2.195 552 E HA 0.547 4.897 4.350 0.002 0.000 0.271 552 E C -0.665 175.936 176.600 0.001 0.000 0.923 552 E CA -0.738 55.662 56.400 0.001 0.000 0.790 552 E CB 2.256 31.957 29.700 0.001 0.000 1.155 552 E HN 0.491 nan 8.360 nan 0.000 0.402 553 I N 3.238 123.808 120.570 0.001 0.000 2.418 553 I HA 0.247 4.418 4.170 0.002 0.000 0.287 553 I C -0.372 175.745 176.117 0.000 0.000 1.008 553 I CA -0.614 60.686 61.300 0.000 0.000 1.104 553 I CB 1.226 39.227 38.000 0.000 0.000 1.264 553 I HN 0.571 nan 8.210 nan 0.000 0.438 554 N N 4.779 123.479 118.700 0.000 0.000 3.343 554 N HA 0.359 5.100 4.740 0.002 0.000 0.330 554 N C 0.429 175.939 175.510 0.000 0.000 1.560 554 N CA -1.001 52.049 53.050 0.000 0.000 0.752 554 N CB 0.476 38.964 38.487 0.001 0.000 1.863 554 N HN 0.428 nan 8.380 nan 0.000 0.636 555 K N -1.358 119.042 120.400 0.000 0.000 2.103 555 K HA -0.128 4.193 4.320 0.002 0.000 0.207 555 K C -0.067 176.533 176.600 0.000 0.000 1.048 555 K CA 1.817 58.105 56.287 0.000 0.000 0.930 555 K CB -0.317 32.183 32.500 0.000 0.000 0.716 555 K HN 0.423 nan 8.250 nan 0.000 0.444 556 D N 0.466 120.866 120.400 0.001 0.000 2.305 556 D HA 0.130 4.771 4.640 0.002 0.000 0.206 556 D C 1.044 177.344 176.300 0.001 0.000 0.974 556 D CA 1.118 55.119 54.000 0.001 0.000 0.871 556 D CB 0.947 41.747 40.800 0.001 0.000 0.947 556 D HN 0.518 nan 8.370 nan 0.000 0.516 557 G N -0.166 108.634 108.800 0.001 0.000 2.404 557 G HA2 0.252 4.213 3.960 0.002 0.000 0.253 557 G HA3 0.252 4.213 3.960 0.002 0.000 0.253 557 G C -2.137 172.763 174.900 0.001 0.000 1.253 557 G CA -0.793 44.307 45.100 0.001 0.000 0.917 557 G HN 0.088 nan 8.290 nan 0.000 0.480 558 L N 1.160 122.383 121.223 0.001 0.000 2.319 558 L HA 0.816 5.156 4.340 0.002 0.000 0.281 558 L C -0.371 176.500 176.870 0.001 0.000 1.005 558 L CA -0.143 54.697 54.840 0.001 0.000 0.828 558 L CB 1.894 43.953 42.059 0.001 0.000 1.227 558 L HN 0.641 nan 8.230 nan 0.000 0.415 559 T N 5.936 120.490 114.554 0.001 0.000 2.824 559 T HA 0.633 4.984 4.350 0.002 0.000 0.282 559 T C -0.638 174.063 174.700 0.001 0.000 0.993 559 T CA -0.167 61.934 62.100 0.001 0.000 0.967 559 T CB 1.217 70.085 68.868 0.001 0.000 0.960 559 T HN 0.290 nan 8.240 nan 0.000 0.441 560 I N 2.832 123.403 120.570 0.001 0.000 2.362 560 I HA 0.328 4.499 4.170 0.002 0.000 0.289 560 I C 0.352 176.469 176.117 0.001 0.000 0.994 560 I CA -0.198 61.102 61.300 0.001 0.000 1.158 560 I CB 1.773 39.773 38.000 0.001 0.000 1.315 560 I HN 0.548 nan 8.210 nan 0.000 0.451 561 T N 7.751 122.305 114.554 0.001 0.000 2.756 561 T HA 0.424 4.775 4.350 0.002 0.000 0.290 561 T C -2.398 172.303 174.700 0.001 0.000 0.985 561 T CA -1.304 60.797 62.100 0.001 0.000 0.955 561 T CB 1.077 69.945 68.868 0.001 0.000 0.930 561 T HN 0.211 nan 8.240 nan 0.000 0.451 562 P HA 0.156 nan 4.420 nan 0.000 0.271 562 P C 0.589 177.890 177.300 0.001 0.000 1.238 562 P CA -0.312 62.789 63.100 0.001 0.000 0.794 562 P CB 0.426 32.127 31.700 0.001 0.000 0.959 563 A N 0.652 123.472 122.820 0.001 0.000 2.186 563 A HA -0.153 4.168 4.320 0.002 0.000 0.219 563 A C 1.744 179.329 177.584 0.001 0.000 1.159 563 A CA 1.949 53.987 52.037 0.001 0.000 0.680 563 A CB -1.891 17.110 19.000 0.001 0.000 0.787 563 A HN 0.683 nan 8.150 nan 0.000 0.467 564 N N -0.443 118.258 118.700 0.001 0.000 2.251 564 N HA 0.450 5.191 4.740 0.002 0.000 0.217 564 N C 0.887 176.398 175.510 0.001 0.000 1.124 564 N CA 0.977 54.028 53.050 0.001 0.000 0.843 564 N CB -0.373 38.115 38.487 0.001 0.000 1.024 564 N HN 1.698 nan 8.380 nan 0.000 0.501 565 G N -2.253 106.548 108.800 0.001 0.000 2.699 565 G HA2 0.321 4.281 3.960 0.002 0.000 0.686 565 G HA3 0.321 4.281 3.960 0.002 0.000 0.686 565 G C 0.817 175.717 174.900 0.001 0.000 1.301 565 G CA -0.157 44.944 45.100 0.001 0.000 0.816 565 G HN 1.311 nan 8.290 nan 0.000 0.595 566 A N 0.294 123.115 122.820 0.001 0.000 2.216 566 A HA 0.551 4.872 4.320 0.002 0.000 0.214 566 A C 2.745 180.330 177.584 0.002 0.000 1.160 566 A CA 2.200 54.238 52.037 0.002 0.000 0.725 566 A CB -0.902 18.099 19.000 0.001 0.000 0.784 566 A HN 3.018 nan 8.150 nan 0.000 0.472 567 G N -1.078 107.723 108.800 0.002 0.000 2.527 567 G HA2 0.184 4.145 3.960 0.002 0.000 0.268 567 G HA3 0.184 4.145 3.960 0.002 0.000 0.268 567 G C 0.276 175.177 174.900 0.002 0.000 1.175 567 G CA 0.067 45.168 45.100 0.002 0.000 0.962 567 G HN 1.795 nan 8.290 nan 0.000 0.560 568 A N -0.418 122.403 122.820 0.002 0.000 2.330 568 A HA 0.854 5.175 4.320 0.002 0.000 0.327 568 A C 1.146 178.731 177.584 0.002 0.000 1.155 568 A CA 1.485 53.523 52.037 0.002 0.000 0.803 568 A CB 0.302 19.304 19.000 0.002 0.000 1.208 568 A HN 2.888 nan 8.150 nan 0.000 0.477 569 N N 1.691 120.392 118.700 0.002 0.000 2.727 569 N HA -0.260 4.481 4.740 0.002 0.000 0.249 569 N C 0.423 175.934 175.510 0.002 0.000 1.048 569 N CA 1.554 54.605 53.050 0.002 0.000 0.714 569 N CB -2.509 35.979 38.487 0.002 0.000 0.959 569 N HN 1.539 nan 8.380 nan 0.000 0.544 570 N N -3.669 115.032 118.700 0.002 0.000 2.678 570 N HA -0.240 4.501 4.740 0.002 0.000 0.250 570 N C 1.400 176.911 175.510 0.002 0.000 1.136 570 N CA 2.137 55.188 53.050 0.002 0.000 0.757 570 N CB -1.451 37.037 38.487 0.002 0.000 1.135 570 N HN 1.750 nan 8.380 nan 0.000 0.565 571 A N -0.101 122.720 122.820 0.002 0.000 1.940 571 A HA -0.123 4.198 4.320 0.002 0.000 0.219 571 A C 1.984 179.570 177.584 0.002 0.000 1.176 571 A CA 1.605 53.644 52.037 0.002 0.000 0.631 571 A CB -0.188 18.813 19.000 0.003 0.000 0.814 571 A HN 0.420 nan 8.150 nan 0.000 0.446 572 N N -0.341 118.361 118.700 0.002 0.000 2.463 572 N HA -0.012 4.729 4.740 0.002 0.000 0.181 572 N C 0.083 175.594 175.510 0.002 0.000 1.078 572 N CA 0.438 53.489 53.050 0.002 0.000 0.902 572 N CB -0.226 38.262 38.487 0.002 0.000 0.970 572 N HN 0.326 nan 8.380 nan 0.000 0.451 573 T N 2.020 116.575 114.554 0.002 0.000 2.930 573 T HA 0.178 4.528 4.350 0.002 0.000 0.306 573 T C 0.403 175.105 174.700 0.002 0.000 1.045 573 T CA 0.054 62.156 62.100 0.002 0.000 1.134 573 T CB 0.872 69.741 68.868 0.002 0.000 0.961 573 T HN -0.066 nan 8.240 nan 0.000 0.545 574 I N 3.849 124.420 120.570 0.002 0.000 2.362 574 I HA 0.468 4.639 4.170 0.002 0.000 0.289 574 I C 0.343 176.461 176.117 0.002 0.000 0.994 574 I CA -0.538 60.763 61.300 0.002 0.000 1.158 574 I CB 0.756 38.757 38.000 0.002 0.000 1.315 574 I HN 0.720 nan 8.210 nan 0.000 0.451 575 S N 5.011 120.712 115.700 0.002 0.000 2.550 575 S HA 0.753 5.223 4.470 0.002 0.000 0.270 575 S C -1.156 173.445 174.600 0.001 0.000 1.145 575 S CA -0.702 57.499 58.200 0.001 0.000 0.852 575 S CB 2.472 65.673 63.200 0.001 0.000 1.119 575 S HN 0.184 nan 8.310 nan 0.000 0.465 576 V N 2.568 122.483 119.914 0.001 0.000 2.340 576 V HA 0.681 4.802 4.120 0.002 0.000 0.277 576 V C 0.217 176.312 176.094 0.001 0.000 1.017 576 V CA 0.188 62.489 62.300 0.001 0.000 0.820 576 V CB 0.644 32.467 31.823 0.001 0.000 1.028 576 V HN 1.238 nan 8.190 nan 0.000 0.436 577 T N 0.716 115.270 114.554 0.001 0.000 2.858 577 T HA 0.435 4.786 4.350 0.002 0.000 0.285 577 T C 1.014 175.715 174.700 0.001 0.000 1.052 577 T CA -0.353 61.747 62.100 0.001 0.000 1.009 577 T CB 1.894 70.762 68.868 0.001 0.000 1.241 577 T HN 0.550 nan 8.240 nan 0.000 0.542 578 K N -0.175 120.225 120.400 0.001 0.000 2.280 578 K HA -0.072 4.249 4.320 0.002 0.000 0.202 578 K C 0.426 177.027 176.600 0.001 0.000 1.047 578 K CA 1.436 57.724 56.287 0.001 0.000 0.942 578 K CB -0.289 32.211 32.500 0.001 0.000 0.739 578 K HN 0.420 nan 8.250 nan 0.000 0.457 579 D N 0.881 121.282 120.400 0.001 0.000 2.339 579 D HA 0.160 4.801 4.640 0.002 0.000 0.217 579 D C 0.843 177.144 176.300 0.002 0.000 1.050 579 D CA 0.907 54.908 54.000 0.001 0.000 0.856 579 D CB 0.924 41.725 40.800 0.002 0.000 0.922 579 D HN 0.521 nan 8.370 nan 0.000 0.518 580 G N 0.091 108.892 108.800 0.002 0.000 2.306 580 G HA2 -0.050 3.911 3.960 0.002 0.000 0.262 580 G HA3 -0.050 3.911 3.960 0.002 0.000 0.262 580 G C -1.309 173.592 174.900 0.002 0.000 1.263 580 G CA -0.899 44.202 45.100 0.002 0.000 1.088 580 G HN 0.093 nan 8.290 nan 0.000 0.489 581 I N 0.796 121.367 120.570 0.002 0.000 2.498 581 I HA 0.599 4.770 4.170 0.002 0.000 0.290 581 I C 0.043 176.161 176.117 0.002 0.000 1.032 581 I CA -0.790 60.511 61.300 0.002 0.000 1.073 581 I CB 2.132 40.133 38.000 0.002 0.000 1.251 581 I HN 0.588 nan 8.210 nan 0.000 0.426 582 S N 3.913 119.615 115.700 0.002 0.000 2.473 582 S HA 0.682 5.153 4.470 0.002 0.000 0.307 582 S C 0.298 174.900 174.600 0.002 0.000 1.094 582 S CA -0.364 57.838 58.200 0.002 0.000 1.070 582 S CB 1.699 64.901 63.200 0.002 0.000 1.019 582 S HN 0.717 nan 8.310 nan 0.000 0.480 583 A N 3.159 125.981 122.820 0.003 0.000 2.460 583 A HA 0.551 4.872 4.320 0.002 0.000 0.258 583 A C 1.370 178.955 177.584 0.003 0.000 1.300 583 A CA 0.108 52.147 52.037 0.003 0.000 0.913 583 A CB -1.058 17.943 19.000 0.003 0.000 1.031 583 A HN 1.967 nan 8.150 nan 0.000 0.512 584 G N -0.757 108.045 108.800 0.003 0.000 2.390 584 G HA2 0.091 4.052 3.960 0.002 0.000 0.299 584 G HA3 0.091 4.052 3.960 0.002 0.000 0.299 584 G C 1.445 176.346 174.900 0.003 0.000 1.002 584 G CA 0.891 45.992 45.100 0.003 0.000 0.979 584 G HN 2.083 nan 8.290 nan 0.000 0.513 585 G N -2.148 106.654 108.800 0.003 0.000 2.162 585 G HA2 -0.280 3.681 3.960 0.002 0.000 0.260 585 G HA3 -0.280 3.681 3.960 0.002 0.000 0.260 585 G C 0.559 175.461 174.900 0.003 0.000 0.976 585 G CA 1.421 46.523 45.100 0.003 0.000 0.655 585 G HN 1.016 nan 8.290 nan 0.000 0.533 586 Q N -0.423 119.379 119.800 0.003 0.000 2.448 586 Q HA 0.714 5.055 4.340 0.002 0.000 0.192 586 Q C 0.079 176.081 176.000 0.003 0.000 1.001 586 Q CA -0.350 55.455 55.803 0.003 0.000 1.018 586 Q CB 1.021 29.760 28.738 0.003 0.000 1.290 586 Q HN 0.268 nan 8.270 nan 0.000 0.517 587 S N -0.228 115.474 115.700 0.003 0.000 2.704 587 S HA 0.490 4.961 4.470 0.002 0.000 0.305 587 S C -0.680 173.922 174.600 0.003 0.000 1.107 587 S CA -0.721 57.482 58.200 0.004 0.000 0.993 587 S CB 1.597 64.799 63.200 0.004 0.000 1.110 587 S HN 0.301 nan 8.310 nan 0.000 0.534 588 V N 2.306 122.222 119.914 0.003 0.000 2.328 588 V HA 0.373 4.494 4.120 0.002 0.000 0.278 588 V C -0.066 176.030 176.094 0.003 0.000 1.021 588 V CA -0.372 61.929 62.300 0.003 0.000 0.838 588 V CB 0.825 32.649 31.823 0.003 0.000 0.999 588 V HN 0.687 nan 8.190 nan 0.000 0.447 589 K N 3.013 123.414 120.400 0.002 0.000 2.245 589 K HA 0.507 4.827 4.320 0.002 0.000 0.234 589 K C 0.222 176.823 176.600 0.002 0.000 1.021 589 K CA -0.929 55.360 56.287 0.002 0.000 0.898 589 K CB 0.666 33.168 32.500 0.002 0.000 1.163 589 K HN 0.604 nan 8.250 nan 0.000 0.459 590 N N 0.139 118.840 118.700 0.002 0.000 2.705 590 N HA -0.177 4.564 4.740 0.002 0.000 0.255 590 N C -1.222 174.288 175.510 0.001 0.000 1.008 590 N CA 0.561 53.611 53.050 0.001 0.000 0.742 590 N CB -1.040 37.448 38.487 0.001 0.000 0.906 590 N HN 0.272 nan 8.380 nan 0.000 0.541 591 V N -0.176 119.739 119.914 0.001 0.000 2.735 591 V HA 0.781 4.902 4.120 0.002 0.000 0.310 591 V C -0.267 175.827 176.094 0.000 0.000 1.061 591 V CA -0.679 61.621 62.300 0.001 0.000 0.913 591 V CB 2.355 34.179 31.823 0.001 0.000 1.005 591 V HN 0.166 nan 8.190 nan 0.000 0.428 592 V N 3.234 123.148 119.914 -0.001 0.000 3.001 592 V HA 0.771 4.892 4.120 0.002 0.000 0.314 592 V C 0.470 176.562 176.094 -0.003 0.000 1.099 592 V CA 0.352 62.651 62.300 -0.002 0.000 0.989 592 V CB 1.732 33.553 31.823 -0.003 0.000 1.040 592 V HN 1.091 nan 8.190 nan 0.000 0.434 593 S N 0.176 115.873 115.700 -0.004 0.000 2.502 593 S HA 0.460 4.931 4.470 0.002 0.000 0.215 593 S C 1.554 176.149 174.600 -0.008 0.000 1.009 593 S CA 0.892 59.089 58.200 -0.005 0.000 0.908 593 S CB 0.549 63.746 63.200 -0.005 0.000 0.801 593 S HN 2.775 nan 8.310 nan 0.000 0.505 594 G N 1.007 109.801 108.800 -0.010 0.000 2.176 594 G HA2 -0.182 3.779 3.960 0.002 0.000 0.232 594 G HA3 -0.182 3.779 3.960 0.002 0.000 0.232 594 G C -0.098 174.791 174.900 -0.018 0.000 0.986 594 G CA 0.019 45.112 45.100 -0.013 0.000 0.643 594 G HN 0.501 nan 8.290 nan 0.000 0.522 595 L N 0.699 121.909 121.223 -0.022 0.000 2.397 595 L HA 0.492 4.833 4.340 0.002 0.000 0.271 595 L C 0.882 177.726 176.870 -0.043 0.000 1.148 595 L CA -0.081 54.737 54.840 -0.037 0.000 0.825 595 L CB 0.859 42.895 42.059 -0.037 0.000 1.117 595 L HN 0.091 nan 8.230 nan 0.000 0.456 596 K N 2.251 122.611 120.400 -0.066 0.000 2.258 596 K HA 0.526 4.847 4.320 0.002 0.000 0.236 596 K C -0.849 175.673 176.600 -0.130 0.000 1.008 596 K CA -1.146 55.102 56.287 -0.064 0.000 0.869 596 K CB 1.334 33.817 32.500 -0.028 0.000 1.171 596 K HN 0.245 nan 8.250 nan 0.000 0.447 597 K N 0.999 121.341 120.400 -0.096 0.000 2.118 597 K HA 0.336 4.657 4.320 0.002 0.000 0.254 597 K C -0.300 176.235 176.600 -0.109 0.000 0.961 597 K CA -0.510 55.720 56.287 -0.096 0.000 0.876 597 K CB 0.513 33.008 32.500 -0.007 0.000 1.077 597 K HN 0.401 nan 8.250 nan 0.000 0.440 598 F N 0.329 120.276 119.950 -0.004 0.000 2.529 598 F HA 0.164 4.693 4.527 0.002 0.000 0.365 598 F C 1.713 177.472 175.800 -0.067 0.000 1.102 598 F CA 1.668 59.630 58.000 -0.064 0.000 1.271 598 F CB 0.471 39.451 39.000 -0.034 0.000 1.120 598 F HN 0.846 nan 8.300 nan 0.000 0.579 599 G N 1.594 110.435 108.800 0.069 0.000 2.194 599 G HA2 -0.241 3.720 3.960 0.002 0.000 0.236 599 G HA3 -0.241 3.720 3.960 0.002 0.000 0.236 599 G C -0.195 174.715 174.900 0.015 0.000 0.987 599 G CA -0.352 44.760 45.100 0.021 0.000 0.635 599 G HN 0.555 nan 8.290 nan 0.000 0.520 600 D N 1.027 121.438 120.400 0.020 0.000 2.357 600 D HA 0.620 5.261 4.640 0.002 0.000 0.242 600 D C 1.011 177.350 176.300 0.065 0.000 1.153 600 D CA 0.767 54.789 54.000 0.036 0.000 0.918 600 D CB 1.019 41.839 40.800 0.034 0.000 1.181 600 D HN 0.678 nan 8.370 nan 0.000 0.435 601 A N 1.239 124.096 122.820 0.062 0.000 2.272 601 A HA 0.366 4.687 4.320 0.002 0.000 0.275 601 A C 0.649 178.291 177.584 0.096 0.000 1.096 601 A CA -0.386 51.696 52.037 0.075 0.000 0.822 601 A CB 0.190 19.219 19.000 0.049 0.000 1.088 601 A HN 0.724 nan 8.150 nan 0.000 0.495 602 N N -2.151 116.605 118.700 0.093 0.000 2.850 602 N HA -0.177 4.564 4.740 0.002 0.000 0.249 602 N C -0.550 175.020 175.510 0.100 0.000 1.060 602 N CA 1.246 54.339 53.050 0.072 0.000 0.825 602 N CB -1.573 36.940 38.487 0.043 0.000 1.132 602 N HN 0.618 nan 8.380 nan 0.000 0.564 603 F N 2.460 122.412 119.950 0.003 0.000 2.410 603 F HA 0.317 4.845 4.527 0.002 0.000 0.348 603 F C 0.416 176.220 175.800 0.008 0.000 1.106 603 F CA -0.649 57.354 58.000 0.005 0.000 1.163 603 F CB 0.764 39.776 39.000 0.020 0.000 1.129 603 F HN -0.127 nan 8.300 nan 0.000 0.516 604 D N 8.378 128.491 120.400 -0.478 0.000 2.373 604 D HA 0.310 4.951 4.640 0.002 0.000 0.227 604 D C -2.042 174.021 176.300 -0.394 0.000 1.091 604 D CA -2.561 51.264 54.000 -0.292 0.000 0.840 604 D CB 1.811 42.473 40.800 -0.231 0.000 1.060 604 D HN 0.263 nan 8.370 nan 0.000 0.502 605 P HA -0.023 nan 4.420 nan 0.000 0.222 605 P C 1.338 178.646 177.300 0.015 0.000 1.147 605 P CA 0.704 63.875 63.100 0.118 0.000 0.790 605 P CB 0.301 32.107 31.700 0.176 0.000 0.780 606 L N -1.410 119.790 121.223 -0.039 0.000 2.492 606 L HA 0.007 4.348 4.340 0.002 0.000 0.223 606 L C 1.703 178.541 176.870 -0.053 0.000 1.132 606 L CA 1.350 56.171 54.840 -0.032 0.000 0.850 606 L CB -0.847 41.197 42.059 -0.026 0.000 0.966 606 L HN 0.112 nan 8.230 nan 0.000 0.454 607 T N -5.657 108.834 114.554 -0.106 0.000 3.054 607 T HA 0.087 4.438 4.350 0.002 0.000 0.255 607 T C 0.811 175.456 174.700 -0.092 0.000 1.035 607 T CA -0.190 61.849 62.100 -0.102 0.000 0.941 607 T CB 0.308 69.094 68.868 -0.137 0.000 1.026 607 T HN 0.056 nan 8.240 nan 0.000 0.533 608 S N 2.353 118.005 115.700 -0.080 0.000 2.586 608 S HA 0.545 5.016 4.470 0.002 0.000 0.274 608 S C 0.527 175.163 174.600 0.060 0.000 1.281 608 S CA -0.602 57.606 58.200 0.015 0.000 1.035 608 S CB 0.778 64.073 63.200 0.159 0.000 0.962 608 S HN 0.673 nan 8.310 nan 0.000 0.512 609 S N 3.436 119.182 115.700 0.078 0.000 2.614 609 S HA 0.533 5.003 4.470 0.002 0.000 0.265 609 S C 1.452 176.090 174.600 0.063 0.000 1.303 609 S CA -0.273 57.961 58.200 0.057 0.000 1.000 609 S CB 0.795 64.025 63.200 0.050 0.000 0.935 609 S HN 1.051 nan 8.310 nan 0.000 0.551 610 A N 0.843 123.682 122.820 0.032 0.000 1.908 610 A HA -0.118 4.203 4.320 0.002 0.000 0.218 610 A C 1.804 179.382 177.584 -0.010 0.000 1.181 610 A CA 2.094 54.140 52.037 0.014 0.000 0.627 610 A CB -1.536 17.464 19.000 -0.000 0.000 0.818 610 A HN 1.025 nan 8.150 nan 0.000 0.445 611 D N -0.747 119.644 120.400 -0.014 0.000 2.097 611 D HA -0.176 4.465 4.640 0.002 0.000 0.195 611 D C 1.948 178.206 176.300 -0.070 0.000 0.989 611 D CA 1.520 55.484 54.000 -0.059 0.000 0.827 611 D CB -0.217 40.561 40.800 -0.037 0.000 0.966 611 D HN 0.536 nan 8.370 nan 0.000 0.456 612 N N -0.542 118.189 118.700 0.052 0.000 2.120 612 N HA -0.147 4.594 4.740 0.002 0.000 0.188 612 N C 1.868 177.450 175.510 0.119 0.000 1.024 612 N CA 0.538 53.693 53.050 0.176 0.000 0.852 612 N CB -0.058 38.619 38.487 0.316 0.000 1.003 612 N HN 0.177 nan 8.380 nan 0.000 0.424 613 L N 1.412 122.710 121.223 0.125 0.000 2.056 613 L HA -0.076 4.265 4.340 0.002 0.000 0.207 613 L C 2.179 178.980 176.870 -0.116 0.000 1.078 613 L CA 1.679 56.554 54.840 0.060 0.000 0.749 613 L CB -1.092 41.052 42.059 0.141 0.000 0.901 613 L HN 0.061 nan 8.230 nan 0.000 0.433 614 T N -0.319 114.149 114.554 -0.142 0.000 2.684 614 T HA -0.224 4.127 4.350 0.002 0.000 0.267 614 T C 1.896 176.378 174.700 -0.363 0.000 1.036 614 T CA 1.925 63.901 62.100 -0.208 0.000 1.148 614 T CB -0.154 68.591 68.868 -0.205 0.000 0.863 614 T HN 0.339 nan 8.240 nan 0.000 0.436 615 K N 0.596 120.647 120.400 -0.581 0.000 2.097 615 K HA -0.125 4.196 4.320 0.002 0.000 0.205 615 K C 2.534 178.735 176.600 -0.665 0.000 1.050 615 K CA 1.150 56.817 56.287 -1.034 0.000 0.938 615 K CB -0.160 31.309 32.500 -1.719 0.000 0.718 615 K HN 0.189 nan 8.250 nan 0.000 0.442 616 Q N 1.517 121.078 119.800 -0.397 0.000 2.096 616 Q HA -0.158 4.183 4.340 0.002 0.000 0.204 616 Q C 1.232 177.102 176.000 -0.218 0.000 0.982 616 Q CA 1.786 57.422 55.803 -0.277 0.000 0.850 616 Q CB -0.055 28.200 28.738 -0.805 0.000 0.901 616 Q HN 0.247 nan 8.270 nan 0.000 0.422 617 N N 0.418 118.996 118.700 -0.203 0.000 2.412 617 N HA -0.023 4.718 4.740 0.002 0.000 0.184 617 N C -0.596 174.858 175.510 -0.092 0.000 1.101 617 N CA 0.373 53.352 53.050 -0.119 0.000 0.881 617 N CB 0.110 38.544 38.487 -0.089 0.000 0.969 617 N HN 0.268 nan 8.380 nan 0.000 0.459 618 D N 1.423 121.754 120.400 -0.116 0.000 2.316 618 D HA 0.062 4.702 4.640 0.002 0.000 0.245 618 D C 0.524 176.815 176.300 -0.015 0.000 1.171 618 D CA -0.252 53.714 54.000 -0.057 0.000 0.856 618 D CB 0.914 41.694 40.800 -0.034 0.000 1.090 618 D HN -0.078 nan 8.370 nan 0.000 0.476 619 D N 3.132 123.511 120.400 -0.035 0.000 2.265 619 D HA -0.162 4.479 4.640 0.002 0.000 0.208 619 D C 1.610 177.867 176.300 -0.072 0.000 0.977 619 D CA 0.814 54.800 54.000 -0.024 0.000 0.871 619 D CB 0.141 40.945 40.800 0.005 0.000 0.925 619 D HN 0.565 nan 8.370 nan 0.000 0.485 620 A N 0.081 122.765 122.820 -0.227 0.000 2.019 620 A HA -0.188 4.133 4.320 0.002 0.000 0.219 620 A C 1.520 178.843 177.584 -0.436 0.000 1.164 620 A CA 1.029 52.773 52.037 -0.488 0.000 0.644 620 A CB -0.660 17.790 19.000 -0.916 0.000 0.805 620 A HN 0.259 nan 8.150 nan 0.000 0.449 621 Y N -0.652 119.521 120.300 -0.211 0.000 2.462 621 Y HA 0.191 4.741 4.550 0.001 0.000 0.261 621 Y C 0.931 176.812 175.900 -0.031 0.000 1.146 621 Y CA -0.248 57.752 58.100 -0.167 0.000 1.283 621 Y CB 0.264 38.495 38.460 -0.382 0.000 1.090 621 Y HN -0.035 nan 8.280 nan 0.000 0.526 622 K N 1.080 121.523 120.400 0.073 0.000 2.466 622 K HA 0.008 4.329 4.320 0.002 0.000 0.278 622 K C 1.144 177.792 176.600 0.079 0.000 1.048 622 K CA 1.314 57.651 56.287 0.083 0.000 1.088 622 K CB 0.006 32.526 32.500 0.035 0.000 0.884 622 K HN 0.631 nan 8.250 nan 0.000 0.478 623 G N 3.064 111.929 108.800 0.108 0.000 2.241 623 G HA2 -0.265 3.696 3.960 0.002 0.000 0.244 623 G HA3 -0.265 3.696 3.960 0.002 0.000 0.244 623 G C 0.284 175.241 174.900 0.096 0.000 0.998 623 G CA -0.024 45.120 45.100 0.074 0.000 0.621 623 G HN 0.518 nan 8.290 nan 0.000 0.519 624 L N 2.305 123.634 121.223 0.176 0.000 2.416 624 L HA 0.318 4.659 4.340 0.002 0.000 0.272 624 L C 1.114 178.099 176.870 0.191 0.000 1.161 624 L CA -0.181 54.784 54.840 0.210 0.000 0.845 624 L CB 0.637 42.885 42.059 0.315 0.000 1.119 624 L HN 0.153 nan 8.230 nan 0.000 0.464 625 T N 2.192 116.799 114.554 0.088 0.000 2.934 625 T HA -0.050 4.301 4.350 0.002 0.000 0.306 625 T C 0.322 174.916 174.700 -0.177 0.000 1.042 625 T CA -0.043 62.038 62.100 -0.032 0.000 1.145 625 T CB 0.026 68.895 68.868 0.002 0.000 0.982 625 T HN 0.430 nan 8.240 nan 0.000 0.544 626 N N 3.008 121.430 118.700 -0.463 0.000 2.485 626 N HA 0.198 4.939 4.740 0.002 0.000 0.243 626 N C 0.387 175.728 175.510 -0.282 0.000 0.987 626 N CA -0.537 52.029 53.050 -0.807 0.000 0.940 626 N CB 0.311 38.055 38.487 -1.239 0.000 1.122 626 N HN 0.535 nan 8.380 nan 0.000 0.509 627 L N 1.380 122.543 121.223 -0.101 0.000 2.592 627 L HA 0.250 4.591 4.340 0.002 0.000 0.227 627 L C 0.060 176.934 176.870 0.006 0.000 1.127 627 L CA 0.360 55.187 54.840 -0.020 0.000 0.884 627 L CB 0.209 42.286 42.059 0.031 0.000 1.065 627 L HN 0.396 nan 8.230 nan 0.000 0.457 628 D N -0.213 120.200 120.400 0.023 0.000 2.571 628 D HA 0.035 4.676 4.640 0.002 0.000 0.239 628 D C 0.340 176.676 176.300 0.059 0.000 1.267 628 D CA 0.008 54.042 54.000 0.056 0.000 0.823 628 D CB 0.508 41.369 40.800 0.101 0.000 1.056 628 D HN 0.258 nan 8.370 nan 0.000 0.494 629 E N 1.853 122.073 120.200 0.032 0.000 2.415 629 E HA -0.013 4.338 4.350 0.002 0.000 0.263 629 E C -0.204 176.391 176.600 -0.009 0.000 0.995 629 E CA 0.069 56.491 56.400 0.037 0.000 0.915 629 E CB 0.563 30.273 29.700 0.017 0.000 0.951 629 E HN -0.253 nan 8.360 nan 0.000 0.449 630 K N 2.599 122.978 120.400 -0.035 0.000 2.123 630 K HA 0.386 4.707 4.320 0.002 0.000 0.259 630 K C 0.185 176.736 176.600 -0.082 0.000 0.960 630 K CA -0.581 55.678 56.287 -0.046 0.000 0.872 630 K CB 1.846 34.328 32.500 -0.030 0.000 1.079 630 K HN 0.686 nan 8.250 nan 0.000 0.440 631 G N 0.034 108.797 108.800 -0.061 0.000 2.508 631 G HA2 0.063 4.024 3.960 0.002 0.000 0.278 631 G HA3 0.063 4.024 3.960 0.002 0.000 0.278 631 G C 0.746 175.607 174.900 -0.065 0.000 1.389 631 G CA -0.259 44.802 45.100 -0.065 0.000 1.050 631 G HN 0.461 nan 8.290 nan 0.000 0.522 632 T N 0.644 115.165 114.554 -0.056 0.000 2.778 632 T HA -0.175 4.176 4.350 0.002 0.000 0.269 632 T C 1.845 176.522 174.700 -0.039 0.000 1.050 632 T CA 1.901 63.971 62.100 -0.049 0.000 1.137 632 T CB -0.218 68.627 68.868 -0.038 0.000 0.860 632 T HN 0.719 nan 8.240 nan 0.000 0.468 633 D N 0.940 121.321 120.400 -0.032 0.000 2.349 633 D HA -0.031 4.610 4.640 0.002 0.000 0.224 633 D C 0.758 177.044 176.300 -0.024 0.000 1.029 633 D CA 0.226 54.212 54.000 -0.024 0.000 0.879 633 D CB -0.332 40.457 40.800 -0.019 0.000 0.906 633 D HN 0.344 nan 8.370 nan 0.000 0.528 634 K N -1.445 118.936 120.400 -0.032 0.000 3.495 634 K HA -0.290 4.031 4.320 0.002 0.000 0.315 634 K C 0.958 177.548 176.600 -0.018 0.000 1.301 634 K CA 1.555 57.825 56.287 -0.029 0.000 0.985 634 K CB -1.308 31.179 32.500 -0.023 0.000 1.244 634 K HN 0.305 nan 8.250 nan 0.000 0.433 635 Q N -1.090 118.700 119.800 -0.016 0.000 2.360 635 Q HA 0.096 4.437 4.340 0.002 0.000 0.261 635 Q C -0.337 175.659 176.000 -0.008 0.000 0.802 635 Q CA 0.228 56.026 55.803 -0.008 0.000 0.983 635 Q CB 1.263 29.998 28.738 -0.006 0.000 1.211 635 Q HN 0.147 nan 8.270 nan 0.000 0.523 636 T N 3.691 118.238 114.554 -0.012 0.000 2.794 636 T HA 0.265 4.616 4.350 0.002 0.000 0.296 636 T C -2.548 172.144 174.700 -0.014 0.000 0.949 636 T CA -1.100 60.993 62.100 -0.011 0.000 1.101 636 T CB 0.958 69.818 68.868 -0.013 0.000 0.905 636 T HN -0.096 nan 8.240 nan 0.000 0.516 637 P HA 0.089 nan 4.420 nan 0.000 0.268 637 P C 0.933 178.224 177.300 -0.016 0.000 1.205 637 P CA -0.243 62.852 63.100 -0.009 0.000 0.771 637 P CB 0.550 32.249 31.700 -0.002 0.000 0.858 638 V N 2.793 122.694 119.914 -0.022 0.000 2.407 638 V HA -0.117 4.004 4.120 0.002 0.000 0.248 638 V C 0.992 177.074 176.094 -0.019 0.000 1.055 638 V CA 1.564 63.848 62.300 -0.027 0.000 1.049 638 V CB -0.190 31.612 31.823 -0.035 0.000 0.662 638 V HN 0.311 nan 8.190 nan 0.000 0.455 639 V N 0.625 120.529 119.914 -0.015 0.000 2.370 639 V HA 0.708 4.829 4.120 0.002 0.000 0.283 639 V C 0.301 176.391 176.094 -0.007 0.000 1.023 639 V CA -0.706 61.587 62.300 -0.011 0.000 0.857 639 V CB 0.916 32.732 31.823 -0.012 0.000 0.985 639 V HN 0.306 nan 8.190 nan 0.000 0.443 640 A N 3.108 125.924 122.820 -0.005 0.000 2.366 640 A HA 0.312 4.633 4.320 0.002 0.000 0.249 640 A C 1.126 178.710 177.584 -0.000 0.000 1.084 640 A CA -0.278 51.757 52.037 -0.003 0.000 0.794 640 A CB 0.135 19.133 19.000 -0.003 0.000 1.034 640 A HN 0.845 nan 8.150 nan 0.000 0.491 641 D N 0.641 121.042 120.400 0.002 0.000 2.104 641 D HA -0.116 4.525 4.640 0.002 0.000 0.194 641 D C 0.227 176.529 176.300 0.004 0.000 0.994 641 D CA 1.546 55.549 54.000 0.005 0.000 0.830 641 D CB -0.167 40.636 40.800 0.006 0.000 0.959 641 D HN 0.544 nan 8.370 nan 0.000 0.452 642 N N 0.761 119.463 118.700 0.003 0.000 3.243 642 N HA 0.058 4.799 4.740 0.002 0.000 0.310 642 N C -0.811 174.700 175.510 0.001 0.000 1.313 642 N CA 0.290 53.342 53.050 0.002 0.000 1.204 642 N CB 0.193 38.681 38.487 0.002 0.000 1.483 642 N HN -0.037 nan 8.380 nan 0.000 0.553 643 T N -0.387 114.168 114.554 0.002 0.000 2.861 643 T HA 0.555 4.906 4.350 0.002 0.000 0.287 643 T C 0.101 174.802 174.700 0.002 0.000 1.003 643 T CA -0.777 61.323 62.100 0.001 0.000 0.977 643 T CB 2.082 70.950 68.868 -0.001 0.000 0.996 643 T HN 0.264 nan 8.240 nan 0.000 0.448 644 A N 2.299 125.121 122.820 0.002 0.000 2.520 644 A HA 0.634 4.955 4.320 0.002 0.000 0.245 644 A C 0.693 178.279 177.584 0.003 0.000 1.072 644 A CA -0.401 51.638 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 1.083 nan 8.150 nan 0.000 0.499 645 A N 2.433 125.256 122.820 0.005 0.000 2.279 645 A HA 0.731 5.052 4.320 0.002 0.000 0.303 645 A C 0.717 178.305 177.584 0.006 0.000 1.108 645 A CA 0.250 52.290 52.037 0.006 0.000 0.830 645 A CB 0.291 19.296 19.000 0.009 0.000 1.106 645 A HN 1.581 nan 8.150 nan 0.000 0.493 646 T N -1.935 112.623 114.554 0.005 0.000 2.949 646 T HA 0.449 4.800 4.350 0.002 0.000 0.287 646 T C 0.934 175.638 174.700 0.008 0.000 1.034 646 T CA -0.121 61.982 62.100 0.006 0.000 1.018 646 T CB 0.916 69.786 68.868 0.003 0.000 1.135 646 T HN 0.415 nan 8.240 nan 0.000 0.532 647 V N 1.628 121.547 119.914 0.008 0.000 2.392 647 V HA -0.020 4.101 4.120 0.002 0.000 0.249 647 V C 2.896 178.995 176.094 0.009 0.000 1.059 647 V CA 2.468 64.774 62.300 0.009 0.000 1.051 647 V CB -1.448 30.380 31.823 0.008 0.000 0.658 647 V HN 1.108 nan 8.190 nan 0.000 0.455 648 G N -0.283 108.521 108.800 0.006 0.000 2.432 648 G HA2 -0.245 3.716 3.960 0.002 0.000 0.219 648 G HA3 -0.245 3.716 3.960 0.002 0.000 0.219 648 G C 1.205 176.109 174.900 0.006 0.000 1.135 648 G CA 1.019 46.122 45.100 0.005 0.000 0.767 648 G HN 0.523 nan 8.290 nan 0.000 0.550 649 D N 0.663 121.066 120.400 0.006 0.000 2.097 649 D HA -0.061 4.580 4.640 0.002 0.000 0.197 649 D C 2.671 178.981 176.300 0.016 0.000 0.984 649 D CA 0.395 54.399 54.000 0.006 0.000 0.826 649 D CB -0.348 40.455 40.800 0.005 0.000 0.973 649 D HN 0.274 nan 8.370 nan 0.000 0.460 650 L N 0.390 121.624 121.223 0.019 0.000 2.079 650 L HA -0.125 4.216 4.340 0.002 0.000 0.210 650 L C 2.502 179.388 176.870 0.026 0.000 1.081 650 L CA 1.053 55.909 54.840 0.026 0.000 0.752 650 L CB -0.371 41.702 42.059 0.023 0.000 0.896 650 L HN -0.017 nan 8.230 nan 0.000 0.433 651 R N -0.129 120.382 120.500 0.019 0.000 2.152 651 R HA -0.085 4.256 4.340 0.002 0.000 0.232 651 R C 2.051 178.362 176.300 0.019 0.000 1.117 651 R CA 1.057 57.167 56.100 0.016 0.000 0.981 651 R CB -0.330 29.977 30.300 0.010 0.000 0.870 651 R HN 0.387 nan 8.270 nan 0.000 0.451 652 G N -0.180 108.634 108.800 0.024 0.000 3.042 652 G HA2 0.059 4.020 3.960 0.002 0.000 0.212 652 G HA3 0.059 4.020 3.960 0.002 0.000 0.212 652 G C 0.046 174.980 174.900 0.055 0.000 1.166 652 G CA -0.331 44.790 45.100 0.034 0.000 0.767 652 G HN -0.057 nan 8.290 nan 0.000 0.546 653 L N 1.245 122.502 121.223 0.057 0.000 2.426 653 L HA 0.648 4.989 4.340 0.002 0.000 0.271 653 L C 0.779 177.704 176.870 0.092 0.000 1.169 653 L CA 0.132 55.023 54.840 0.085 0.000 0.836 653 L CB 0.604 42.712 42.059 0.083 0.000 1.112 653 L HN 0.201 nan 8.230 nan 0.000 0.465 654 G N 2.359 111.241 108.800 0.136 0.000 2.325 654 G HA2 0.385 4.346 3.960 0.002 0.000 0.297 654 G HA3 0.385 4.346 3.960 0.002 0.000 0.297 654 G C -1.935 173.095 174.900 0.215 0.000 1.448 654 G CA -0.719 44.457 45.100 0.126 0.000 0.838 654 G HN 0.618 nan 8.290 nan 0.000 0.579 655 W N -0.329 120.981 121.300 0.017 0.000 2.762 655 W HA 0.814 5.475 4.660 0.001 0.000 0.355 655 W C -1.141 175.337 176.519 -0.068 0.000 1.124 655 W CA -1.466 55.882 57.345 0.004 0.000 1.141 655 W CB 0.925 30.403 29.460 0.030 0.000 1.432 655 W HN 0.463 nan 8.180 nan 0.000 0.586 656 V N 3.041 123.020 119.914 0.108 0.000 2.435 656 V HA 0.394 4.515 4.120 0.002 0.000 0.290 656 V C -0.108 176.018 176.094 0.053 0.000 1.030 656 V CA -0.911 61.292 62.300 -0.162 0.000 0.881 656 V CB 1.604 33.177 31.823 -0.416 0.000 0.983 656 V HN 0.526 nan 8.190 nan 0.000 0.445 657 I N 4.710 125.198 120.570 -0.136 0.000 2.441 657 I HA 0.759 4.930 4.170 0.002 0.000 0.295 657 I C 0.041 176.171 176.117 0.022 0.000 0.994 657 I CA 0.280 61.618 61.300 0.063 0.000 1.144 657 I CB 1.752 39.724 38.000 -0.047 0.000 1.314 657 I HN 0.862 nan 8.210 nan 0.000 0.445 658 S N 5.566 121.354 115.700 0.146 0.000 2.638 658 S HA 0.970 5.441 4.470 0.002 0.000 0.274 658 S C -1.009 173.735 174.600 0.241 0.000 1.157 658 S CA -0.635 57.655 58.200 0.149 0.000 0.826 658 S CB 1.841 65.097 63.200 0.092 0.000 1.139 658 S HN 0.982 nan 8.310 nan 0.000 0.474 659 A N 0.154 123.133 122.820 0.265 0.000 2.587 659 A HA 0.720 5.040 4.320 0.002 0.000 0.293 659 A C -0.499 177.176 177.584 0.152 0.000 1.087 659 A CA -0.670 51.484 52.037 0.196 0.000 0.692 659 A CB 0.986 20.096 19.000 0.183 0.000 1.291 659 A HN 0.737 nan 8.150 nan 0.000 0.407 660 D N 0.355 120.814 120.400 0.099 0.000 2.355 660 D HA 0.084 4.725 4.640 0.002 0.000 0.218 660 D C -0.008 176.332 176.300 0.068 0.000 1.004 660 D CA 1.266 55.312 54.000 0.076 0.000 0.880 660 D CB 0.307 41.139 40.800 0.052 0.000 0.911 660 D HN 0.475 nan 8.370 nan 0.000 0.528 661 K N -0.603 119.837 120.400 0.068 0.000 2.435 661 K HA 0.441 4.761 4.320 0.002 0.000 0.251 661 K C -0.683 175.937 176.600 0.033 0.000 0.954 661 K CA -0.628 55.685 56.287 0.042 0.000 0.820 661 K CB 2.413 34.924 32.500 0.018 0.000 1.292 661 K HN -0.300 nan 8.250 nan 0.000 0.436 662 T N 1.335 115.897 114.554 0.013 0.000 2.824 662 T HA 0.211 4.562 4.350 0.002 0.000 0.280 662 T C -0.410 174.250 174.700 -0.066 0.000 0.995 662 T CA -0.525 61.557 62.100 -0.030 0.000 1.009 662 T CB 1.196 70.072 68.868 0.014 0.000 0.955 662 T HN 0.410 nan 8.240 nan 0.000 0.452 663 T N 2.931 117.408 114.554 -0.128 0.000 2.829 663 T HA 0.380 4.731 4.350 0.002 0.000 0.293 663 T C 1.503 176.163 174.700 -0.067 0.000 0.970 663 T CA 0.875 62.916 62.100 -0.098 0.000 1.168 663 T CB 0.170 68.959 68.868 -0.131 0.000 0.911 663 T HN 0.990 nan 8.240 nan 0.000 0.535 664 G N 2.604 111.378 108.800 -0.044 0.000 2.189 664 G HA2 -0.168 3.793 3.960 0.002 0.000 0.267 664 G HA3 -0.168 3.793 3.960 0.002 0.000 0.267 664 G C 0.466 175.351 174.900 -0.025 0.000 0.975 664 G CA 0.088 45.168 45.100 -0.032 0.000 0.644 664 G HN 1.127 nan 8.290 nan 0.000 0.537 665 G N -1.339 107.447 108.800 -0.024 0.000 2.971 665 G HA2 0.742 4.702 3.960 0.002 0.000 0.235 665 G HA3 0.742 4.702 3.960 0.002 0.000 0.235 665 G C 0.628 175.524 174.900 -0.006 0.000 1.351 665 G CA 0.691 45.782 45.100 -0.014 0.000 1.039 665 G HN 1.429 nan 8.290 nan 0.000 0.563 666 S N -1.902 113.798 115.700 0.001 0.000 3.082 666 S HA 0.404 4.875 4.470 0.002 0.000 0.253 666 S C 0.063 174.670 174.600 0.012 0.000 0.961 666 S CA 0.294 58.497 58.200 0.005 0.000 1.129 666 S CB 0.340 63.542 63.200 0.003 0.000 1.083 666 S HN 0.806 nan 8.310 nan 0.000 0.605 667 T N 2.003 116.567 114.554 0.017 0.000 2.865 667 T HA 0.490 4.841 4.350 0.002 0.000 0.294 667 T C -1.104 173.623 174.700 0.044 0.000 1.119 667 T CA -0.622 61.493 62.100 0.025 0.000 1.007 667 T CB 1.776 70.654 68.868 0.016 0.000 1.225 667 T HN 0.523 nan 8.240 nan 0.000 0.515 668 E N 1.236 121.468 120.200 0.054 0.000 2.408 668 E HA 0.268 4.619 4.350 0.002 0.000 0.259 668 E C -1.246 175.414 176.600 0.101 0.000 1.110 668 E CA -0.583 55.868 56.400 0.085 0.000 0.929 668 E CB 0.448 30.202 29.700 0.089 0.000 0.971 668 E HN 0.570 nan 8.360 nan 0.000 0.438 669 Y N 2.311 122.600 120.300 -0.019 0.000 2.429 669 Y HA 0.375 4.926 4.550 0.001 0.000 0.342 669 Y C -0.912 174.970 175.900 -0.030 0.000 1.004 669 Y CA -0.624 57.425 58.100 -0.085 0.000 1.075 669 Y CB 1.394 39.813 38.460 -0.068 0.000 1.214 669 Y HN 0.726 nan 8.280 nan 0.000 0.455 670 H N 3.372 121.889 119.070 -0.922 0.000 3.079 670 H HA 0.516 5.073 4.556 0.001 0.000 0.356 670 H C -2.146 172.630 175.328 -0.920 0.000 1.221 670 H CA -0.963 54.572 56.048 -0.854 0.000 1.185 670 H CB 2.336 31.861 29.762 -0.394 0.000 1.882 670 H HN 0.693 nan 8.280 nan 0.000 0.543 671 D N 0.817 120.886 120.400 -0.552 0.000 2.643 671 D HA 0.197 4.838 4.640 0.002 0.000 0.283 671 D C -0.995 175.115 176.300 -0.318 0.000 1.242 671 D CA -0.403 53.377 54.000 -0.366 0.000 0.863 671 D CB 2.943 43.538 40.800 -0.341 0.000 1.382 671 D HN 0.647 nan 8.370 nan 0.000 0.444 672 Q N -0.005 119.627 119.800 -0.280 0.000 2.222 672 Q HA 0.617 4.958 4.340 0.002 0.000 0.252 672 Q C -0.768 174.991 176.000 -0.403 0.000 0.926 672 Q CA -0.928 54.677 55.803 -0.330 0.000 0.899 672 Q CB 2.534 31.137 28.738 -0.226 0.000 1.250 672 Q HN 0.102 nan 8.270 nan 0.000 0.441 673 V N 3.142 122.691 119.914 -0.608 0.000 2.289 673 V HA 0.339 4.460 4.120 0.002 0.000 0.272 673 V C -0.086 175.769 176.094 -0.397 0.000 1.026 673 V CA -0.482 61.414 62.300 -0.673 0.000 0.807 673 V CB 0.515 31.476 31.823 -1.438 0.000 1.044 673 V HN 0.662 nan 8.190 nan 0.000 0.443 674 R N 1.948 122.335 120.500 -0.187 0.000 2.603 674 R HA 0.403 4.744 4.340 0.002 0.000 0.231 674 R C 0.181 176.476 176.300 -0.008 0.000 1.263 674 R CA -1.030 55.033 56.100 -0.062 0.000 1.102 674 R CB 0.614 30.889 30.300 -0.042 0.000 1.527 674 R HN 0.590 nan 8.270 nan 0.000 0.554 675 N N 0.178 118.894 118.700 0.027 0.000 2.412 675 N HA -0.008 4.733 4.740 0.002 0.000 0.254 675 N C -0.056 175.468 175.510 0.023 0.000 1.232 675 N CA 1.295 54.370 53.050 0.042 0.000 0.880 675 N CB 0.539 39.050 38.487 0.040 0.000 1.076 675 N HN 0.703 nan 8.380 nan 0.000 0.458 676 A N 1.265 124.105 122.820 0.033 0.000 2.847 676 A HA -0.247 4.074 4.320 0.002 0.000 0.263 676 A C -0.030 177.558 177.584 0.007 0.000 1.391 676 A CA 0.660 52.711 52.037 0.023 0.000 0.866 676 A CB -2.466 16.543 19.000 0.016 0.000 1.057 676 A HN 0.761 nan 8.150 nan 0.000 0.673 677 N N 0.036 118.734 118.700 -0.003 0.000 2.489 677 N HA 0.527 5.267 4.740 0.002 0.000 0.284 677 N C -0.180 175.325 175.510 -0.009 0.000 1.158 677 N CA -0.067 52.964 53.050 -0.033 0.000 0.965 677 N CB 1.137 39.568 38.487 -0.093 0.000 1.195 677 N HN 0.670 nan 8.380 nan 0.000 0.506 678 E N 0.412 120.598 120.200 -0.022 0.000 2.238 678 E HA 0.487 4.838 4.350 0.002 0.000 0.267 678 E C -1.531 175.050 176.600 -0.031 0.000 0.887 678 E CA -0.680 55.720 56.400 0.000 0.000 0.769 678 E CB 1.483 31.182 29.700 -0.001 0.000 1.187 678 E HN 0.131 nan 8.360 nan 0.000 0.416 679 V N 4.305 124.217 119.914 -0.003 0.000 2.487 679 V HA 0.381 4.502 4.120 0.002 0.000 0.298 679 V C -0.515 175.488 176.094 -0.152 0.000 1.028 679 V CA -0.749 61.492 62.300 -0.098 0.000 0.860 679 V CB 1.672 33.494 31.823 -0.001 0.000 0.991 679 V HN 0.604 nan 8.190 nan 0.000 0.427 680 K N 4.276 124.505 120.400 -0.285 0.000 2.345 680 K HA 0.625 4.946 4.320 0.002 0.000 0.255 680 K C -1.696 174.674 176.600 -0.384 0.000 0.934 680 K CA -0.534 55.631 56.287 -0.203 0.000 0.801 680 K CB 1.292 33.736 32.500 -0.094 0.000 1.137 680 K HN 0.438 nan 8.250 nan 0.000 0.424 681 F N 4.112 124.086 119.950 0.041 0.000 2.385 681 F HA 0.364 4.892 4.527 0.002 0.000 0.360 681 F C 0.186 175.988 175.800 0.004 0.000 1.122 681 F CA -0.576 57.456 58.000 0.053 0.000 1.090 681 F CB 1.249 40.296 39.000 0.079 0.000 1.150 681 F HN 0.201 nan 8.300 nan 0.000 0.472 682 K N 2.042 122.509 120.400 0.110 0.000 2.164 682 K HA 0.531 4.852 4.320 0.002 0.000 0.258 682 K C -0.266 176.376 176.600 0.069 0.000 0.951 682 K CA -0.852 55.469 56.287 0.056 0.000 0.844 682 K CB 1.793 34.297 32.500 0.007 0.000 1.099 682 K HN 0.412 nan 8.250 nan 0.000 0.435 683 S N 0.557 116.278 115.700 0.036 0.000 2.576 683 S HA 0.370 4.841 4.470 0.002 0.000 0.276 683 S C 0.320 174.941 174.600 0.036 0.000 1.339 683 S CA -0.505 57.716 58.200 0.035 0.000 1.039 683 S CB 1.109 64.315 63.200 0.010 0.000 0.902 683 S HN 0.754 nan 8.310 nan 0.000 0.516 684 G N 1.104 109.931 108.800 0.045 0.000 2.818 684 G HA2 0.365 4.326 3.960 0.002 0.000 0.286 684 G HA3 0.365 4.326 3.960 0.002 0.000 0.286 684 G C -0.746 174.171 174.900 0.028 0.000 1.364 684 G CA -0.907 44.213 45.100 0.032 0.000 0.938 684 G HN 0.687 nan 8.290 nan 0.000 0.490 685 N N 0.086 118.798 118.700 0.020 0.000 2.315 685 N HA 0.174 4.915 4.740 0.002 0.000 0.270 685 N C 1.385 176.909 175.510 0.023 0.000 1.329 685 N CA 1.732 54.792 53.050 0.017 0.000 0.860 685 N CB 0.224 38.718 38.487 0.012 0.000 1.095 685 N HN 1.403 nan 8.380 nan 0.000 0.487 686 G N 3.304 112.117 108.800 0.022 0.000 2.205 686 G HA2 -0.240 3.721 3.960 0.002 0.000 0.261 686 G HA3 -0.240 3.721 3.960 0.002 0.000 0.261 686 G C 0.100 175.022 174.900 0.035 0.000 0.980 686 G CA 0.327 45.442 45.100 0.025 0.000 0.632 686 G HN 0.619 nan 8.290 nan 0.000 0.533 687 I N 0.716 121.313 120.570 0.044 0.000 2.498 687 I HA 0.363 4.534 4.170 0.002 0.000 0.290 687 I C -1.075 175.072 176.117 0.050 0.000 1.032 687 I CA -1.049 60.290 61.300 0.065 0.000 1.073 687 I CB 1.983 40.046 38.000 0.105 0.000 1.251 687 I HN -0.104 nan 8.210 nan 0.000 0.426 688 N N 5.364 124.084 118.700 0.034 0.000 2.424 688 N HA 0.404 5.144 4.740 0.002 0.000 0.271 688 N C -0.895 174.578 175.510 -0.061 0.000 0.985 688 N CA -0.320 52.726 53.050 -0.006 0.000 0.921 688 N CB 2.449 40.928 38.487 -0.013 0.000 1.149 688 N HN 0.196 nan 8.380 nan 0.000 0.492 689 V N 1.732 121.586 119.914 -0.099 0.000 2.357 689 V HA 0.503 4.624 4.120 0.002 0.000 0.284 689 V C 0.145 176.111 176.094 -0.214 0.000 1.018 689 V CA -0.647 61.494 62.300 -0.266 0.000 0.841 689 V CB 0.858 32.564 31.823 -0.195 0.000 0.991 689 V HN 0.747 nan 8.190 nan 0.000 0.437 690 S N 3.330 118.868 115.700 -0.270 0.000 2.570 690 S HA 0.955 5.426 4.470 0.002 0.000 0.286 690 S C -0.203 174.293 174.600 -0.173 0.000 1.099 690 S CA -0.356 57.747 58.200 -0.163 0.000 0.913 690 S CB 2.259 65.394 63.200 -0.109 0.000 1.085 690 S HN 1.000 nan 8.310 nan 0.000 0.480 691 G N -0.142 108.600 108.800 -0.097 0.000 2.537 691 G HA2 0.748 4.708 3.960 0.002 0.000 0.308 691 G HA3 0.748 4.708 3.960 0.002 0.000 0.308 691 G C -1.365 173.507 174.900 -0.046 0.000 1.237 691 G CA -1.003 44.052 45.100 -0.075 0.000 0.968 691 G HN 0.844 nan 8.290 nan 0.000 0.481 692 K N -0.328 120.050 120.400 -0.037 0.000 2.609 692 K HA 0.385 4.706 4.320 0.002 0.000 0.261 692 K C -1.010 175.580 176.600 -0.017 0.000 0.945 692 K CA -0.395 55.878 56.287 -0.023 0.000 0.898 692 K CB 0.884 33.368 32.500 -0.027 0.000 1.349 692 K HN 0.477 nan 8.250 nan 0.000 0.420 693 T N 3.179 117.728 114.554 -0.008 0.000 2.729 693 T HA 0.498 4.849 4.350 0.002 0.000 0.296 693 T C -0.779 173.917 174.700 -0.007 0.000 0.928 693 T CA -0.394 61.703 62.100 -0.005 0.000 1.045 693 T CB 0.453 69.322 68.868 0.002 0.000 0.902 693 T HN 0.280 nan 8.240 nan 0.000 0.500 694 V N 4.964 124.872 119.914 -0.009 0.000 2.577 694 V HA 0.366 4.487 4.120 0.002 0.000 0.303 694 V C 0.197 176.287 176.094 -0.007 0.000 1.042 694 V CA -1.245 61.050 62.300 -0.008 0.000 0.872 694 V CB 1.626 33.442 31.823 -0.011 0.000 0.998 694 V HN 0.940 nan 8.190 nan 0.000 0.423 695 N N 3.918 122.615 118.700 -0.005 0.000 2.716 695 N HA -0.247 4.494 4.740 0.002 0.000 0.250 695 N C 1.229 176.736 175.510 -0.005 0.000 1.033 695 N CA 1.561 54.608 53.050 -0.005 0.000 0.727 695 N CB -0.913 37.571 38.487 -0.005 0.000 0.950 695 N HN 1.557 nan 8.380 nan 0.000 0.541 696 G N -0.935 107.863 108.800 -0.003 0.000 2.363 696 G HA2 -0.380 3.581 3.960 0.002 0.000 0.238 696 G HA3 -0.380 3.581 3.960 0.002 0.000 0.238 696 G C 0.170 175.067 174.900 -0.004 0.000 1.062 696 G CA 0.496 45.595 45.100 -0.002 0.000 0.629 696 G HN 0.543 nan 8.290 nan 0.000 0.514 697 R N 0.726 121.221 120.500 -0.007 0.000 2.389 697 R HA 0.508 4.849 4.340 0.002 0.000 0.295 697 R C -0.093 176.201 176.300 -0.011 0.000 1.075 697 R CA -0.470 55.624 56.100 -0.011 0.000 1.005 697 R CB 0.440 30.731 30.300 -0.015 0.000 0.987 697 R HN 0.141 nan 8.270 nan 0.000 0.452 698 R N 2.297 122.791 120.500 -0.010 0.000 2.248 698 R HA 0.074 4.415 4.340 0.002 0.000 0.337 698 R C -0.338 175.945 176.300 -0.028 0.000 1.085 698 R CA 0.173 56.268 56.100 -0.007 0.000 0.934 698 R CB 0.312 30.620 30.300 0.012 0.000 1.034 698 R HN 0.511 nan 8.270 nan 0.000 0.465 699 E N 3.445 123.624 120.200 -0.035 0.000 2.156 699 E HA 0.285 4.636 4.350 0.002 0.000 0.279 699 E C -0.268 176.280 176.600 -0.086 0.000 0.965 699 E CA -0.636 55.734 56.400 -0.050 0.000 0.789 699 E CB 1.632 31.311 29.700 -0.035 0.000 1.098 699 E HN 0.244 nan 8.360 nan 0.000 0.397 700 I N 2.838 123.336 120.570 -0.120 0.000 2.362 700 I HA 0.223 4.394 4.170 0.002 0.000 0.289 700 I C 0.168 176.144 176.117 -0.235 0.000 0.994 700 I CA -0.423 60.732 61.300 -0.242 0.000 1.158 700 I CB 1.282 39.050 38.000 -0.387 0.000 1.315 700 I HN 0.372 nan 8.210 nan 0.000 0.451 701 T N 6.744 121.091 114.554 -0.344 0.000 2.859 701 T HA 0.639 4.990 4.350 0.002 0.000 0.281 701 T C -0.605 173.809 174.700 -0.477 0.000 1.005 701 T CA -0.215 61.751 62.100 -0.223 0.000 1.025 701 T CB 0.935 69.741 68.868 -0.103 0.000 0.977 701 T HN 0.115 nan 8.240 nan 0.000 0.458 702 F N 2.579 122.513 119.950 -0.027 0.000 2.477 702 F HA 0.490 5.018 4.527 0.001 0.000 0.335 702 F C 0.526 176.323 175.800 -0.006 0.000 1.130 702 F CA -0.959 57.034 58.000 -0.011 0.000 0.948 702 F CB 1.456 40.450 39.000 -0.011 0.000 1.154 702 F HN 0.573 nan 8.300 nan 0.000 0.439 703 E N 2.626 122.896 120.200 0.116 0.000 2.408 703 E HA 0.593 4.944 4.350 0.002 0.000 0.275 703 E C -1.549 175.089 176.600 0.063 0.000 0.935 703 E CA -1.090 55.355 56.400 0.076 0.000 0.775 703 E CB 2.046 31.766 29.700 0.034 0.000 1.277 703 E HN 0.453 nan 8.360 nan 0.000 0.455 704 L N 1.610 122.863 121.223 0.050 0.000 2.456 704 L HA 0.357 4.698 4.340 0.002 0.000 0.272 704 L C 0.693 177.579 176.870 0.027 0.000 1.189 704 L CA -0.172 54.691 54.840 0.039 0.000 0.846 704 L CB 0.524 42.600 42.059 0.030 0.000 1.111 704 L HN 0.774 nan 8.230 nan 0.000 0.475 705 A N 0.000 122.834 122.820 0.024 0.000 2.254 705 A HA 0.000 4.321 4.320 0.002 0.000 0.244 705 A CA 0.000 52.046 52.037 0.015 0.000 0.836 705 A CB 0.000 19.009 19.000 0.014 0.000 0.831 705 A HN 0.000 nan 8.150 nan 0.000 0.486