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 1qrz_1_B DATA FIRST_RESID 546 DATA SEQUENCE FDcGKPQVEP KKcPGRVVGG cVAHPHSWPW QVSLRTRFGQ HFcGGTLISP DATA SEQUENCE EWVLTAAHcL EKSPRPSSYK VILGAHQEVN LEPHVQEIEV SRLFLEPTRK DATA SEQUENCE DIALLKLSSP AVITDKVIPA cLPSPNYMVA DRTEcFITGW GETQGTFGAG DATA SEQUENCE LLKEAQLPVI ENKVcNRYEF LNGRVQSTEL cAGHLAGGTD ScQGDSGGPL DATA SEQUENCE VcFEKDKYIL QGVTSWGLGc ARPNKPGVYV RVSRFVTWIE GVLRNN 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 546 F HA 0.000 nan 4.527 nan 0.000 0.279 546 F C 0.000 175.840 175.800 0.067 0.000 0.967 546 F CA 0.000 58.036 58.000 0.060 0.000 1.383 546 F CB 0.000 39.045 39.000 0.075 0.000 1.145 547 D N 1.801 122.319 120.400 0.196 0.000 2.304 547 D HA 0.324 4.965 4.640 0.002 0.000 0.247 547 D C 0.285 176.695 176.300 0.182 0.000 1.089 547 D CA -0.148 53.936 54.000 0.140 0.000 0.910 547 D CB 1.372 42.223 40.800 0.085 0.000 1.199 547 D HN 0.710 nan 8.370 nan 0.000 0.426 548 c N -0.378 118.299 118.600 0.128 0.000 2.702 548 c HA 0.466 5.037 4.570 0.002 0.000 0.411 548 c C 1.762 175.923 174.090 0.118 0.000 1.286 548 c CA -0.069 56.332 56.329 0.120 0.000 1.979 548 c CB -0.598 41.929 42.510 0.030 0.000 2.728 548 c HN 0.923 nan 8.230 nan 0.000 0.652 549 G N 1.806 110.674 108.800 0.113 0.000 2.180 549 G HA2 -0.272 3.689 3.960 0.002 0.000 0.263 549 G HA3 -0.272 3.689 3.960 0.002 0.000 0.263 549 G C -0.094 175.097 174.900 0.486 0.000 0.989 549 G CA 0.836 45.980 45.100 0.074 0.000 0.692 549 G HN 0.982 nan 8.290 nan 0.000 0.526 550 K N 1.359 122.057 120.400 0.496 0.000 2.540 550 K HA 0.346 4.667 4.320 0.002 0.000 0.218 550 K C -2.439 174.381 176.600 0.366 0.000 1.017 550 K CA -1.774 54.766 56.287 0.421 0.000 1.029 550 K CB 2.262 34.922 32.500 0.266 0.000 1.348 550 K HN 0.137 nan 8.250 nan 0.000 0.508 551 P HA -0.029 nan 4.420 nan 0.000 0.269 551 P C -0.225 177.099 177.300 0.040 0.000 1.209 551 P CA -0.098 63.033 63.100 0.051 0.000 0.776 551 P CB 0.926 32.498 31.700 -0.212 0.000 0.876 552 Q N 0.314 120.121 119.800 0.012 0.000 2.280 552 Q HA 0.191 4.532 4.340 0.002 0.000 0.201 552 Q C -0.071 175.905 176.000 -0.040 0.000 0.890 552 Q CA 0.150 55.971 55.803 0.030 0.000 0.947 552 Q CB 0.305 29.097 28.738 0.091 0.000 1.081 552 Q HN 0.237 nan 8.270 nan 0.000 0.502 553 V N 1.373 121.222 119.914 -0.109 0.000 2.482 553 V HA 0.158 4.279 4.120 0.002 0.000 0.295 553 V C 0.003 175.933 176.094 -0.273 0.000 1.026 553 V CA -1.121 61.088 62.300 -0.152 0.000 0.856 553 V CB 2.209 33.952 31.823 -0.134 0.000 1.001 553 V HN 0.155 nan 8.190 nan 0.000 0.424 554 E N 6.244 126.278 120.200 -0.276 0.000 2.481 554 E HA 0.080 4.431 4.350 0.002 0.000 0.263 554 E C -2.393 173.853 176.600 -0.591 0.000 0.992 554 E CA -1.005 55.178 56.400 -0.362 0.000 0.938 554 E CB 1.022 30.533 29.700 -0.316 0.000 0.933 554 E HN 0.372 nan 8.360 nan 0.000 0.453 555 P HA 0.064 nan 4.420 nan 0.000 0.278 555 P C -0.163 176.772 177.300 -0.610 0.000 1.238 555 P CA -0.288 62.276 63.100 -0.893 0.000 0.794 555 P CB 0.857 31.782 31.700 -1.292 0.000 0.955 556 K N 2.595 122.738 120.400 -0.428 0.000 2.147 556 K HA -0.145 4.176 4.320 0.002 0.000 0.205 556 K C -0.122 176.450 176.600 -0.046 0.000 1.049 556 K CA 1.140 57.339 56.287 -0.147 0.000 0.936 556 K CB -0.344 32.277 32.500 0.201 0.000 0.722 556 K HN 0.281 nan 8.250 nan 0.000 0.446 557 K N 0.494 120.857 120.400 -0.063 0.000 3.619 557 K HA -0.196 4.125 4.320 0.002 0.000 0.275 557 K C -0.637 176.192 176.600 0.381 0.000 0.993 557 K CA 0.372 56.740 56.287 0.136 0.000 0.787 557 K CB -2.693 29.872 32.500 0.108 0.000 1.431 557 K HN 0.413 nan 8.250 nan 0.000 0.451 558 c N 1.620 120.484 118.600 0.439 0.000 2.298 558 c HA 0.010 4.581 4.570 0.002 0.000 0.395 558 c C -1.419 172.845 174.090 0.291 0.000 1.526 558 c CA -0.975 55.552 56.329 0.331 0.000 1.458 558 c CB -0.526 42.190 42.510 0.342 0.000 2.506 558 c HN 0.369 nan 8.230 nan 0.000 0.604 559 P HA 0.076 nan 4.420 nan 0.000 0.264 559 P C 0.800 178.175 177.300 0.125 0.000 1.179 559 P CA 1.035 64.218 63.100 0.138 0.000 0.763 559 P CB 0.417 32.171 31.700 0.090 0.000 0.806 560 G N 3.490 112.353 108.800 0.105 0.000 2.442 560 G HA2 -0.223 3.738 3.960 0.002 0.000 0.219 560 G HA3 -0.223 3.738 3.960 0.002 0.000 0.219 560 G C 0.722 175.726 174.900 0.172 0.000 1.141 560 G CA 0.487 45.664 45.100 0.129 0.000 0.763 560 G HN 0.420 nan 8.290 nan 0.000 0.554 561 R N 0.507 121.042 120.500 0.059 0.000 3.351 561 R HA 0.289 4.631 4.340 0.002 0.000 0.296 561 R C -0.666 175.626 176.300 -0.013 0.000 1.427 561 R CA -0.215 55.858 56.100 -0.046 0.000 1.257 561 R CB -0.037 30.208 30.300 -0.091 0.000 1.378 561 R HN 0.185 nan 8.270 nan 0.000 0.610 562 V N 1.186 121.122 119.914 0.036 0.000 2.427 562 V HA 0.218 4.339 4.120 0.002 0.000 0.286 562 V C 0.669 176.775 176.094 0.020 0.000 1.034 562 V CA -0.962 61.353 62.300 0.024 0.000 0.893 562 V CB 2.297 34.152 31.823 0.053 0.000 0.982 562 V HN -0.018 nan 8.190 nan 0.000 0.452 563 V N 4.792 124.695 119.914 -0.019 0.000 2.479 563 V HA 0.416 4.537 4.120 0.002 0.000 0.281 563 V C 1.423 177.513 176.094 -0.006 0.000 1.031 563 V CA 1.236 63.525 62.300 -0.018 0.000 1.038 563 V CB 0.172 31.968 31.823 -0.044 0.000 0.981 563 V HN 1.293 nan 8.190 nan 0.000 0.478 564 G N 3.628 112.462 108.800 0.057 0.000 2.162 564 G HA2 0.003 3.964 3.960 0.002 0.000 0.260 564 G HA3 0.003 3.964 3.960 0.002 0.000 0.260 564 G C 0.981 176.007 174.900 0.210 0.000 0.976 564 G CA 0.399 45.579 45.100 0.133 0.000 0.655 564 G HN 2.188 nan 8.290 nan 0.000 0.533 565 G N -1.822 107.073 108.800 0.159 0.000 2.569 565 G HA2 0.032 3.994 3.960 0.002 0.000 0.259 565 G HA3 0.032 3.994 3.960 0.002 0.000 0.259 565 G C 0.292 175.365 174.900 0.289 0.000 1.263 565 G CA 0.525 45.745 45.100 0.199 0.000 0.928 565 G HN 1.723 nan 8.290 nan 0.000 0.572 566 c N -1.858 116.934 118.600 0.319 0.000 3.080 566 c HA 0.694 5.265 4.570 0.002 0.000 0.307 566 c C 0.494 174.756 174.090 0.287 0.000 1.311 566 c CA -0.473 56.093 56.329 0.395 0.000 1.533 566 c CB 1.549 44.236 42.510 0.294 0.000 1.970 566 c HN 0.855 nan 8.230 nan 0.000 0.467 567 V N 2.348 122.409 119.914 0.245 0.000 2.498 567 V HA 0.523 4.644 4.120 0.002 0.000 0.279 567 V C 0.766 176.964 176.094 0.173 0.000 1.048 567 V CA 0.041 62.390 62.300 0.082 0.000 0.967 567 V CB 1.140 32.961 31.823 -0.003 0.000 0.988 567 V HN 1.062 nan 8.190 nan 0.000 0.473 568 A N 3.834 126.777 122.820 0.205 0.000 2.351 568 A HA 0.435 4.757 4.320 0.002 0.000 0.257 568 A C -0.042 177.603 177.584 0.101 0.000 1.087 568 A CA -0.322 51.859 52.037 0.241 0.000 0.798 568 A CB -0.172 19.058 19.000 0.382 0.000 1.033 568 A HN 0.910 nan 8.150 nan 0.000 0.488 569 H N 1.511 120.485 119.070 -0.160 0.000 3.034 569 H HA 0.216 4.773 4.556 0.001 0.000 0.324 569 H C -2.180 172.898 175.328 -0.417 0.000 1.015 569 H CA -0.455 55.431 56.048 -0.270 0.000 1.429 569 H CB -0.090 29.506 29.762 -0.278 0.000 1.429 569 H HN 0.366 nan 8.280 nan 0.000 0.585 570 P HA -0.058 nan 4.420 nan 0.000 0.264 570 P C -0.351 176.637 177.300 -0.521 0.000 1.183 570 P CA 0.750 63.345 63.100 -0.840 0.000 0.763 570 P CB 0.226 31.460 31.700 -0.777 0.000 0.807 571 H N -0.188 118.803 119.070 -0.132 0.000 3.395 571 H HA -0.199 4.359 4.556 0.004 0.000 0.222 571 H C 1.248 176.389 175.328 -0.311 0.000 1.099 571 H CA 1.137 57.088 56.048 -0.161 0.000 1.182 571 H CB -2.319 27.356 29.762 -0.146 0.000 1.188 571 H HN 0.475 nan 8.280 nan 0.000 0.317 572 S N -1.042 114.409 115.700 -0.415 0.000 2.507 572 S HA -0.112 4.359 4.470 0.002 0.000 0.235 572 S C 0.496 174.425 174.600 -1.119 0.000 0.988 572 S CA 0.793 58.540 58.200 -0.756 0.000 0.944 572 S CB -0.156 62.467 63.200 -0.962 0.000 0.762 572 S HN 0.540 nan 8.310 nan 0.000 0.526 573 W N 2.158 123.109 121.300 -0.581 0.000 2.148 573 W HA 0.421 5.083 4.660 0.002 0.000 0.288 573 W C -2.209 173.713 176.519 -0.994 0.000 0.920 573 W CA -2.171 54.561 57.345 -1.022 0.000 1.904 573 W CB 1.088 30.125 29.460 -0.705 0.000 2.083 573 W HN 0.069 nan 8.180 nan 0.000 0.398 574 P HA -0.156 nan 4.420 nan 0.000 0.234 574 P C 0.556 177.760 177.300 -0.160 0.000 1.167 574 P CA 1.212 64.114 63.100 -0.331 0.000 0.763 574 P CB -0.019 31.563 31.700 -0.197 0.000 0.835 575 W N -0.909 120.470 121.300 0.132 0.000 3.278 575 W HA 0.428 5.089 4.660 0.001 0.000 0.308 575 W C 0.583 177.169 176.519 0.112 0.000 1.253 575 W CA -0.689 56.723 57.345 0.112 0.000 1.759 575 W CB -1.346 28.180 29.460 0.109 0.000 1.093 575 W HN -0.161 nan 8.180 nan 0.000 0.648 576 Q N 3.043 122.837 119.800 -0.010 0.000 2.300 576 Q HA 0.270 4.612 4.340 0.002 0.000 0.280 576 Q C -0.345 175.776 176.000 0.201 0.000 1.033 576 Q CA -0.057 55.804 55.803 0.097 0.000 0.903 576 Q CB 1.178 29.877 28.738 -0.064 0.000 1.195 576 Q HN 0.260 nan 8.270 nan 0.000 0.386 577 V N 1.701 121.757 119.914 0.238 0.000 2.680 577 V HA 0.787 4.908 4.120 0.002 0.000 0.309 577 V C -0.920 175.342 176.094 0.281 0.000 1.052 577 V CA -0.409 62.026 62.300 0.225 0.000 0.908 577 V CB 2.119 34.035 31.823 0.155 0.000 1.001 577 V HN 0.777 nan 8.190 nan 0.000 0.431 578 S N 5.872 121.693 115.700 0.203 0.000 2.433 578 S HA 0.624 5.096 4.470 0.002 0.000 0.310 578 S C -0.689 173.944 174.600 0.055 0.000 1.097 578 S CA -0.682 57.592 58.200 0.123 0.000 1.103 578 S CB 0.759 63.761 63.200 -0.329 0.000 0.992 578 S HN 0.940 nan 8.310 nan 0.000 0.469 579 L N 5.934 127.133 121.223 -0.041 0.000 2.292 579 L HA 0.628 4.969 4.340 0.002 0.000 0.284 579 L C 0.036 176.809 176.870 -0.162 0.000 1.065 579 L CA -0.493 54.258 54.840 -0.148 0.000 0.806 579 L CB 0.909 42.740 42.059 -0.381 0.000 1.175 579 L HN 0.759 nan 8.230 nan 0.000 0.431 580 R N 1.322 121.941 120.500 0.197 0.000 2.837 580 R HA 0.462 4.803 4.340 0.002 0.000 0.271 580 R C -0.401 176.190 176.300 0.485 0.000 0.993 580 R CA -0.772 55.561 56.100 0.389 0.000 0.931 580 R CB 1.945 32.357 30.300 0.186 0.000 1.206 580 R HN 0.648 nan 8.270 nan 0.000 0.474 581 T N -0.888 113.873 114.554 0.346 0.000 2.689 581 T HA 0.150 4.501 4.350 0.002 0.000 0.308 581 T C 1.113 175.900 174.700 0.146 0.000 1.021 581 T CA -0.683 61.478 62.100 0.102 0.000 0.973 581 T CB 0.620 69.491 68.868 0.004 0.000 1.113 581 T HN 0.350 nan 8.240 nan 0.000 0.522 582 R N -0.471 120.128 120.500 0.164 0.000 2.339 582 R HA 0.100 4.441 4.340 0.002 0.000 0.199 582 R C 0.464 176.680 176.300 -0.139 0.000 1.018 582 R CA 0.371 56.468 56.100 -0.007 0.000 1.036 582 R CB -0.830 29.395 30.300 -0.126 0.000 0.899 582 R HN 0.631 nan 8.270 nan 0.000 0.473 583 F N -0.516 119.403 119.950 -0.052 0.000 2.684 583 F HA 0.303 4.831 4.527 0.002 0.000 0.298 583 F C 1.507 177.295 175.800 -0.020 0.000 1.120 583 F CA -0.214 57.762 58.000 -0.039 0.000 1.332 583 F CB 0.081 39.050 39.000 -0.051 0.000 0.986 583 F HN 0.127 nan 8.300 nan 0.000 0.524 584 G N 0.274 109.144 108.800 0.117 0.000 2.168 584 G HA2 -0.303 3.658 3.960 0.002 0.000 0.263 584 G HA3 -0.303 3.658 3.960 0.002 0.000 0.263 584 G C 0.352 175.305 174.900 0.088 0.000 0.977 584 G CA -0.114 45.030 45.100 0.074 0.000 0.659 584 G HN 0.415 nan 8.290 nan 0.000 0.533 585 Q N -0.234 119.647 119.800 0.135 0.000 2.257 585 Q HA 0.432 4.773 4.340 0.002 0.000 0.255 585 Q C 0.067 176.188 176.000 0.202 0.000 0.920 585 Q CA -0.866 55.017 55.803 0.133 0.000 0.927 585 Q CB 0.981 29.782 28.738 0.105 0.000 1.229 585 Q HN 0.512 nan 8.270 nan 0.000 0.433 586 H N 2.413 121.507 119.070 0.039 0.000 2.803 586 H HA 0.062 4.619 4.556 0.002 0.000 0.330 586 H C -0.268 175.146 175.328 0.143 0.000 1.057 586 H CA 0.416 56.452 56.048 -0.020 0.000 1.458 586 H CB 0.165 29.803 29.762 -0.206 0.000 1.470 586 H HN 0.644 nan 8.280 nan 0.000 0.560 587 F N 0.834 120.399 119.950 -0.641 0.000 2.964 587 F HA 0.403 4.931 4.527 0.002 0.000 0.371 587 F C -0.816 174.741 175.800 -0.406 0.000 1.026 587 F CA -0.688 57.060 58.000 -0.419 0.000 1.106 587 F CB -0.032 38.885 39.000 -0.139 0.000 1.135 587 F HN 0.503 nan 8.300 nan 0.000 0.557 588 c N 0.802 118.644 118.600 -1.262 0.000 3.239 588 c HA 0.824 5.395 4.570 0.002 0.000 0.317 588 c C 0.610 174.521 174.090 -0.299 0.000 1.310 588 c CA -0.353 55.541 56.329 -0.724 0.000 1.371 588 c CB 1.196 43.218 42.510 -0.814 0.000 1.714 588 c HN 0.711 nan 8.230 nan 0.000 0.473 589 G N 0.035 108.781 108.800 -0.090 0.000 2.552 589 G HA2 0.838 4.799 3.960 0.002 0.000 0.318 589 G HA3 0.838 4.799 3.960 0.002 0.000 0.318 589 G C -0.333 174.575 174.900 0.013 0.000 1.240 589 G CA 0.165 45.326 45.100 0.101 0.000 1.002 589 G HN 1.420 nan 8.290 nan 0.000 0.493 590 G N -2.176 106.674 108.800 0.082 0.000 2.495 590 G HA2 0.550 4.511 3.960 0.002 0.000 0.294 590 G HA3 0.550 4.511 3.960 0.002 0.000 0.294 590 G C -1.453 173.531 174.900 0.140 0.000 1.397 590 G CA -0.359 44.786 45.100 0.075 0.000 0.790 590 G HN 0.738 nan 8.290 nan 0.000 0.486 591 T N 1.379 116.024 114.554 0.151 0.000 2.928 591 T HA 0.434 4.785 4.350 0.002 0.000 0.296 591 T C -0.430 174.392 174.700 0.202 0.000 1.000 591 T CA -0.494 61.736 62.100 0.217 0.000 0.989 591 T CB 1.509 70.469 68.868 0.152 0.000 1.005 591 T HN 0.506 nan 8.240 nan 0.000 0.442 592 L N 5.837 127.216 121.223 0.261 0.000 2.418 592 L HA 0.364 4.705 4.340 0.002 0.000 0.274 592 L C 0.894 177.879 176.870 0.192 0.000 1.135 592 L CA 0.268 55.240 54.840 0.221 0.000 0.870 592 L CB 0.208 42.408 42.059 0.235 0.000 1.154 592 L HN 0.856 nan 8.230 nan 0.000 0.462 593 I N 1.373 122.036 120.570 0.156 0.000 4.139 593 I HA 0.234 4.406 4.170 0.002 0.000 0.335 593 I C 0.351 176.527 176.117 0.098 0.000 1.327 593 I CA -0.103 61.252 61.300 0.092 0.000 1.112 593 I CB 0.610 38.640 38.000 0.049 0.000 1.058 593 I HN 0.567 nan 8.210 nan 0.000 0.396 594 S N -0.514 115.281 115.700 0.159 0.000 2.615 594 S HA 0.483 4.955 4.470 0.002 0.000 0.268 594 S C -2.597 172.109 174.600 0.177 0.000 1.146 594 S CA -0.752 57.545 58.200 0.161 0.000 0.818 594 S CB 1.267 64.573 63.200 0.176 0.000 1.111 594 S HN -0.219 nan 8.310 nan 0.000 0.465 595 P HA -0.023 nan 4.420 nan 0.000 0.217 595 P C 0.536 177.885 177.300 0.082 0.000 1.148 595 P CA 1.403 64.569 63.100 0.109 0.000 0.828 595 P CB 0.011 31.766 31.700 0.092 0.000 0.783 596 E N -3.615 116.652 120.200 0.111 0.000 2.526 596 E HA 0.080 4.431 4.350 0.002 0.000 0.208 596 E C -0.427 175.980 176.600 -0.322 0.000 0.997 596 E CA -0.176 56.169 56.400 -0.092 0.000 0.961 596 E CB 0.207 29.811 29.700 -0.161 0.000 1.030 596 E HN 0.264 nan 8.360 nan 0.000 0.483 597 W N 0.173 121.479 121.300 0.010 0.000 2.936 597 W HA 0.506 5.167 4.660 0.001 0.000 0.338 597 W C -0.834 175.698 176.519 0.022 0.000 1.121 597 W CA -0.687 56.659 57.345 0.002 0.000 1.209 597 W CB 1.329 30.760 29.460 -0.048 0.000 1.420 597 W HN -0.380 nan 8.180 nan 0.000 0.516 598 V N 3.937 124.018 119.914 0.278 0.000 2.577 598 V HA 0.390 4.511 4.120 0.002 0.000 0.303 598 V C -0.970 175.239 176.094 0.191 0.000 1.042 598 V CA -0.999 61.415 62.300 0.189 0.000 0.872 598 V CB 1.597 33.493 31.823 0.121 0.000 0.998 598 V HN 0.382 nan 8.190 nan 0.000 0.423 599 L N 4.781 126.097 121.223 0.155 0.000 2.312 599 L HA 0.822 5.164 4.340 0.002 0.000 0.281 599 L C 0.167 177.095 176.870 0.097 0.000 1.070 599 L CA 1.167 56.091 54.840 0.141 0.000 0.805 599 L CB 1.618 43.750 42.059 0.122 0.000 1.174 599 L HN 0.869 nan 8.230 nan 0.000 0.434 600 T N 2.987 117.586 114.554 0.075 0.000 2.647 600 T HA 0.829 5.180 4.350 0.002 0.000 0.295 600 T C -1.281 173.414 174.700 -0.008 0.000 1.126 600 T CA -0.075 62.034 62.100 0.015 0.000 1.040 600 T CB 1.150 70.004 68.868 -0.023 0.000 1.472 600 T HN 0.831 nan 8.240 nan 0.000 0.500 601 A N 0.487 123.279 122.820 -0.047 0.000 2.310 601 A HA 0.734 5.055 4.320 0.002 0.000 0.299 601 A C 1.449 179.020 177.584 -0.022 0.000 1.147 601 A CA 0.187 52.195 52.037 -0.049 0.000 0.818 601 A CB 0.409 19.360 19.000 -0.081 0.000 1.096 601 A HN 1.197 nan 8.150 nan 0.000 0.495 602 A N 0.485 123.291 122.820 -0.024 0.000 1.978 602 A HA -0.191 4.130 4.320 0.002 0.000 0.220 602 A C 1.836 179.429 177.584 0.015 0.000 1.170 602 A CA 1.882 53.909 52.037 -0.017 0.000 0.636 602 A CB -0.923 18.051 19.000 -0.043 0.000 0.810 602 A HN 1.026 nan 8.150 nan 0.000 0.448 603 H N -0.634 118.414 119.070 -0.037 0.000 2.457 603 H HA -0.155 4.402 4.556 0.002 0.000 0.297 603 H C 1.646 177.000 175.328 0.043 0.000 1.092 603 H CA 1.765 57.811 56.048 -0.003 0.000 1.309 603 H CB -0.081 29.672 29.762 -0.015 0.000 1.382 603 H HN 0.520 nan 8.280 nan 0.000 0.535 604 c N 0.471 119.109 118.600 0.064 0.000 2.456 604 c HA 0.017 4.588 4.570 0.002 0.000 0.279 604 c C 2.491 176.689 174.090 0.180 0.000 1.427 604 c CA 0.146 56.569 56.329 0.157 0.000 1.778 604 c CB -0.760 41.771 42.510 0.036 0.000 1.842 604 c HN 0.461 nan 8.230 nan 0.000 0.531 605 L N 0.320 121.550 121.223 0.012 0.000 2.628 605 L HA 0.108 4.449 4.340 0.002 0.000 0.229 605 L C 2.167 179.070 176.870 0.056 0.000 1.137 605 L CA 0.280 55.132 54.840 0.019 0.000 0.909 605 L CB -0.521 41.489 42.059 -0.082 0.000 1.137 605 L HN 0.361 nan 8.230 nan 0.000 0.470 606 E N 1.406 121.578 120.200 -0.047 0.000 2.038 606 E HA -0.207 4.144 4.350 0.002 0.000 0.195 606 E C 1.435 177.998 176.600 -0.061 0.000 1.000 606 E CA 1.377 57.714 56.400 -0.105 0.000 0.803 606 E CB 0.227 29.755 29.700 -0.286 0.000 0.750 606 E HN 0.346 nan 8.360 nan 0.000 0.448 607 K N -0.432 119.925 120.400 -0.073 0.000 2.551 607 K HA 0.092 4.413 4.320 0.002 0.000 0.192 607 K C -0.194 176.361 176.600 -0.074 0.000 1.027 607 K CA 0.039 56.267 56.287 -0.099 0.000 1.059 607 K CB 0.509 32.902 32.500 -0.179 0.000 0.831 607 K HN -0.132 nan 8.250 nan 0.000 0.508 608 S N 0.533 116.248 115.700 0.026 0.000 2.561 608 S HA 0.160 4.631 4.470 0.002 0.000 0.292 608 S C -2.571 172.118 174.600 0.149 0.000 1.107 608 S CA -1.022 57.194 58.200 0.027 0.000 0.969 608 S CB 1.127 64.239 63.200 -0.147 0.000 1.150 608 S HN -0.074 nan 8.310 nan 0.000 0.451 609 P HA 0.130 nan 4.420 nan 0.000 0.249 609 P C -0.214 177.144 177.300 0.097 0.000 1.229 609 P CA -0.144 63.007 63.100 0.085 0.000 0.788 609 P CB 0.131 31.850 31.700 0.032 0.000 1.072 610 R N 1.009 121.560 120.500 0.085 0.000 2.216 610 R HA 0.208 4.549 4.340 0.002 0.000 0.332 610 R C -1.778 174.606 176.300 0.141 0.000 1.056 610 R CA -1.738 54.399 56.100 0.061 0.000 0.901 610 R CB 0.404 30.700 30.300 -0.006 0.000 1.039 610 R HN 0.001 nan 8.270 nan 0.000 0.456 611 P HA -0.146 nan 4.420 nan 0.000 0.216 611 P C 0.950 178.357 177.300 0.179 0.000 1.153 611 P CA 1.348 64.570 63.100 0.203 0.000 0.858 611 P CB 0.301 32.052 31.700 0.086 0.000 0.789 612 S N -0.913 114.823 115.700 0.061 0.000 2.440 612 S HA -0.127 4.345 4.470 0.002 0.000 0.240 612 S C 1.863 176.434 174.600 -0.050 0.000 1.014 612 S CA 1.351 59.556 58.200 0.008 0.000 0.980 612 S CB -0.964 62.226 63.200 -0.016 0.000 0.775 612 S HN 0.210 nan 8.310 nan 0.000 0.499 613 S N -0.013 115.592 115.700 -0.159 0.000 2.515 613 S HA 0.088 4.559 4.470 0.002 0.000 0.231 613 S C -0.138 174.148 174.600 -0.523 0.000 0.987 613 S CA 0.512 58.482 58.200 -0.385 0.000 0.936 613 S CB -0.076 62.764 63.200 -0.601 0.000 0.766 613 S HN 0.495 nan 8.310 nan 0.000 0.528 614 Y N 1.486 121.832 120.300 0.077 0.000 2.360 614 Y HA 0.560 5.111 4.550 0.002 0.000 0.337 614 Y C 0.280 176.227 175.900 0.078 0.000 1.039 614 Y CA -1.046 57.126 58.100 0.119 0.000 1.109 614 Y CB 0.900 39.437 38.460 0.128 0.000 1.201 614 Y HN -0.279 nan 8.280 nan 0.000 0.458 615 K N 2.673 123.212 120.400 0.232 0.000 2.397 615 K HA 0.536 4.857 4.320 0.002 0.000 0.253 615 K C -1.317 175.356 176.600 0.123 0.000 0.932 615 K CA -0.839 55.525 56.287 0.129 0.000 0.795 615 K CB 2.714 35.262 32.500 0.079 0.000 1.159 615 K HN 0.415 nan 8.250 nan 0.000 0.424 616 V N 4.408 124.371 119.914 0.081 0.000 2.383 616 V HA 0.288 4.409 4.120 0.002 0.000 0.275 616 V C -0.048 176.071 176.094 0.040 0.000 1.036 616 V CA -0.834 61.504 62.300 0.063 0.000 0.889 616 V CB 1.064 32.921 31.823 0.056 0.000 0.985 616 V HN 0.514 nan 8.190 nan 0.000 0.459 617 I N 6.414 127.002 120.570 0.031 0.000 2.336 617 I HA 0.411 4.582 4.170 0.002 0.000 0.292 617 I C -0.047 176.098 176.117 0.046 0.000 0.991 617 I CA 0.073 61.376 61.300 0.005 0.000 1.227 617 I CB 1.227 39.195 38.000 -0.053 0.000 1.366 617 I HN 0.361 nan 8.210 nan 0.000 0.466 618 L N 5.228 126.476 121.223 0.042 0.000 2.346 618 L HA 0.607 4.948 4.340 0.002 0.000 0.274 618 L C 1.028 177.946 176.870 0.080 0.000 1.007 618 L CA -0.622 54.265 54.840 0.078 0.000 0.818 618 L CB 1.731 43.829 42.059 0.065 0.000 1.284 618 L HN 0.833 nan 8.230 nan 0.000 0.424 619 G N 1.799 110.691 108.800 0.154 0.000 2.159 619 G HA2 -0.226 3.735 3.960 0.002 0.000 0.256 619 G HA3 -0.226 3.735 3.960 0.002 0.000 0.256 619 G C 0.258 175.383 174.900 0.375 0.000 0.977 619 G CA 0.147 45.411 45.100 0.273 0.000 0.652 619 G HN 0.896 nan 8.290 nan 0.000 0.531 620 A N -0.726 122.252 122.820 0.263 0.000 2.286 620 A HA 0.765 5.086 4.320 0.002 0.000 0.286 620 A C 0.815 178.635 177.584 0.392 0.000 1.097 620 A CA 0.714 52.918 52.037 0.278 0.000 0.821 620 A CB 0.632 19.720 19.000 0.146 0.000 1.076 620 A HN 0.657 nan 8.150 nan 0.000 0.490 621 H N -0.307 118.894 119.070 0.218 0.000 2.545 621 H HA 0.143 4.700 4.556 0.002 0.000 0.251 621 H C -0.082 175.469 175.328 0.371 0.000 0.934 621 H CA 0.052 56.191 56.048 0.151 0.000 1.116 621 H CB 0.369 30.065 29.762 -0.110 0.000 1.439 621 H HN 0.703 nan 8.280 nan 0.000 0.445 622 Q N 1.507 121.415 119.800 0.179 0.000 2.354 622 Q HA 0.004 4.345 4.340 0.002 0.000 0.244 622 Q C 0.731 176.665 176.000 -0.111 0.000 0.969 622 Q CA 0.312 56.150 55.803 0.058 0.000 0.885 622 Q CB 2.105 30.866 28.738 0.038 0.000 1.241 622 Q HN 0.582 nan 8.270 nan 0.000 0.461 623 E N 0.761 120.806 120.200 -0.258 0.000 2.127 623 E HA -0.060 4.291 4.350 0.002 0.000 0.191 623 E C 1.195 177.600 176.600 -0.324 0.000 0.964 623 E CA 0.467 56.498 56.400 -0.615 0.000 0.832 623 E CB 0.519 29.896 29.700 -0.539 0.000 0.790 623 E HN 0.415 nan 8.360 nan 0.000 0.465 624 V N 1.774 121.589 119.914 -0.165 0.000 2.423 624 V HA -0.061 4.060 4.120 0.002 0.000 0.233 624 V C 0.652 176.704 176.094 -0.070 0.000 1.067 624 V CA 0.799 63.041 62.300 -0.096 0.000 1.073 624 V CB -0.359 31.434 31.823 -0.051 0.000 0.715 624 V HN 0.229 nan 8.190 nan 0.000 0.485 625 N N 2.642 121.317 118.700 -0.041 0.000 2.671 625 N HA 0.212 4.953 4.740 0.002 0.000 0.274 625 N C -0.458 175.043 175.510 -0.015 0.000 1.188 625 N CA 0.125 53.163 53.050 -0.020 0.000 1.065 625 N CB 0.027 38.514 38.487 0.001 0.000 1.415 625 N HN 0.363 nan 8.380 nan 0.000 0.511 626 L N 1.014 122.213 121.223 -0.040 0.000 2.490 626 L HA 0.001 4.343 4.340 0.002 0.000 0.274 626 L C 1.261 178.122 176.870 -0.014 0.000 1.201 626 L CA 0.192 55.007 54.840 -0.042 0.000 0.869 626 L CB 0.374 42.386 42.059 -0.079 0.000 1.123 626 L HN 0.264 nan 8.230 nan 0.000 0.484 627 E N 4.065 124.275 120.200 0.018 0.000 2.418 627 E HA -0.028 4.323 4.350 0.002 0.000 0.261 627 E C -1.565 175.021 176.600 -0.025 0.000 1.070 627 E CA -1.313 55.128 56.400 0.069 0.000 0.931 627 E CB 0.397 30.256 29.700 0.264 0.000 0.954 627 E HN 0.421 nan 8.360 nan 0.000 0.439 628 P HA -0.188 nan 4.420 nan 0.000 0.222 628 P C 0.865 178.160 177.300 -0.009 0.000 1.147 628 P CA 1.195 64.301 63.100 0.010 0.000 0.790 628 P CB 0.009 31.734 31.700 0.041 0.000 0.780 629 H N -0.821 118.251 119.070 0.005 0.000 2.548 629 H HA 0.059 4.616 4.556 0.001 0.000 0.268 629 H C 0.558 175.886 175.328 0.000 0.000 0.975 629 H CA 0.154 56.196 56.048 -0.011 0.000 1.195 629 H CB -1.134 28.602 29.762 -0.044 0.000 1.397 629 H HN -0.039 nan 8.280 nan 0.000 0.572 630 V N 0.659 120.132 119.914 -0.734 0.000 2.901 630 V HA 0.072 4.194 4.120 0.002 0.000 0.307 630 V C -0.158 175.830 176.094 -0.176 0.000 1.084 630 V CA -0.379 61.642 62.300 -0.465 0.000 1.184 630 V CB 0.614 32.260 31.823 -0.295 0.000 0.941 630 V HN 0.350 nan 8.190 nan 0.000 0.493 631 Q N 2.310 122.056 119.800 -0.091 0.000 2.316 631 Q HA 0.557 4.898 4.340 0.002 0.000 0.264 631 Q C -0.703 175.281 176.000 -0.027 0.000 0.987 631 Q CA -0.387 55.393 55.803 -0.039 0.000 0.852 631 Q CB 2.482 31.216 28.738 -0.007 0.000 1.287 631 Q HN 0.924 nan 8.270 nan 0.000 0.448 632 E N 3.672 123.858 120.200 -0.024 0.000 2.182 632 E HA 0.408 4.759 4.350 0.002 0.000 0.258 632 E C -1.385 175.212 176.600 -0.006 0.000 0.879 632 E CA -0.367 56.025 56.400 -0.014 0.000 0.754 632 E CB 0.785 30.471 29.700 -0.023 0.000 1.162 632 E HN 0.542 nan 8.360 nan 0.000 0.419 633 I N 3.765 124.338 120.570 0.005 0.000 2.418 633 I HA 0.243 4.414 4.170 0.002 0.000 0.287 633 I C 0.208 176.332 176.117 0.011 0.000 1.008 633 I CA -0.863 60.437 61.300 0.001 0.000 1.104 633 I CB 1.844 39.841 38.000 -0.005 0.000 1.264 633 I HN 0.584 nan 8.210 nan 0.000 0.438 634 E N 4.547 124.750 120.200 0.005 0.000 2.422 634 E HA 0.215 4.566 4.350 0.002 0.000 0.260 634 E C -1.063 175.548 176.600 0.019 0.000 1.108 634 E CA -0.353 56.059 56.400 0.020 0.000 0.943 634 E CB 1.120 30.823 29.700 0.005 0.000 0.961 634 E HN 0.340 nan 8.360 nan 0.000 0.443 635 V N 2.971 122.919 119.914 0.056 0.000 2.481 635 V HA 0.067 4.188 4.120 0.002 0.000 0.286 635 V C 0.885 176.994 176.094 0.024 0.000 1.042 635 V CA 0.379 62.706 62.300 0.045 0.000 0.928 635 V CB 1.468 33.369 31.823 0.131 0.000 0.986 635 V HN 0.850 nan 8.190 nan 0.000 0.462 636 S N 3.860 119.543 115.700 -0.029 0.000 2.505 636 S HA 0.356 4.828 4.470 0.002 0.000 0.216 636 S C 0.632 175.223 174.600 -0.014 0.000 1.018 636 S CA -0.401 57.783 58.200 -0.026 0.000 0.911 636 S CB 0.470 63.636 63.200 -0.056 0.000 0.818 636 S HN 0.577 nan 8.310 nan 0.000 0.497 637 R N 0.348 120.837 120.500 -0.018 0.000 2.740 637 R HA 0.602 4.943 4.340 0.002 0.000 0.273 637 R C -1.764 174.573 176.300 0.062 0.000 0.998 637 R CA -0.595 55.518 56.100 0.021 0.000 0.900 637 R CB 1.478 31.879 30.300 0.169 0.000 1.223 637 R HN 0.219 nan 8.270 nan 0.000 0.466 638 L N 2.481 123.689 121.223 -0.024 0.000 2.406 638 L HA 0.506 4.847 4.340 0.002 0.000 0.270 638 L C -1.018 175.818 176.870 -0.056 0.000 0.982 638 L CA -0.477 54.382 54.840 0.032 0.000 0.843 638 L CB 1.187 43.246 42.059 -0.001 0.000 1.225 638 L HN 0.410 nan 8.230 nan 0.000 0.412 639 F N 3.981 124.069 119.950 0.230 0.000 2.311 639 F HA 0.322 4.850 4.527 0.002 0.000 0.371 639 F C 0.108 176.138 175.800 0.384 0.000 1.083 639 F CA -0.618 57.573 58.000 0.320 0.000 1.113 639 F CB 1.413 40.634 39.000 0.367 0.000 1.349 639 F HN 0.262 nan 8.300 nan 0.000 0.470 640 L N 4.101 125.507 121.223 0.304 0.000 2.410 640 L HA 0.197 4.538 4.340 0.002 0.000 0.273 640 L C 0.571 177.459 176.870 0.031 0.000 1.152 640 L CA 0.104 55.028 54.840 0.141 0.000 0.855 640 L CB 0.314 42.391 42.059 0.030 0.000 1.129 640 L HN 0.409 nan 8.230 nan 0.000 0.463 641 E N 6.994 126.970 120.200 -0.373 0.000 2.415 641 E HA 0.017 4.368 4.350 0.002 0.000 0.260 641 E C -1.957 174.299 176.600 -0.575 0.000 1.016 641 E CA -1.348 54.367 56.400 -1.142 0.000 0.924 641 E CB 1.223 30.092 29.700 -1.385 0.000 0.961 641 E HN 0.525 nan 8.360 nan 0.000 0.459 642 P HA -0.182 nan 4.420 nan 0.000 0.214 642 P C 1.382 178.596 177.300 -0.143 0.000 1.163 642 P CA 2.437 65.419 63.100 -0.196 0.000 0.889 642 P CB 0.003 31.637 31.700 -0.111 0.000 0.790 643 T N -2.675 111.794 114.554 -0.143 0.000 2.698 643 T HA -0.047 4.304 4.350 0.002 0.000 0.260 643 T C 1.777 176.457 174.700 -0.033 0.000 1.044 643 T CA 0.897 62.974 62.100 -0.037 0.000 1.149 643 T CB -0.486 68.414 68.868 0.053 0.000 0.864 643 T HN -0.072 nan 8.240 nan 0.000 0.419 644 R N 0.572 121.034 120.500 -0.064 0.000 2.282 644 R HA 0.342 4.683 4.340 0.002 0.000 0.195 644 R C 0.580 176.797 176.300 -0.138 0.000 0.909 644 R CA 0.159 56.219 56.100 -0.068 0.000 1.039 644 R CB -0.228 30.064 30.300 -0.013 0.000 1.015 644 R HN 0.388 nan 8.270 nan 0.000 0.513 645 K N 0.919 121.184 120.400 -0.225 0.000 3.129 645 K HA -0.149 4.173 4.320 0.002 0.000 0.273 645 K C -0.029 176.470 176.600 -0.169 0.000 1.123 645 K CA 1.107 57.281 56.287 -0.188 0.000 0.800 645 K CB -1.122 31.318 32.500 -0.099 0.000 1.238 645 K HN 0.154 nan 8.250 nan 0.000 0.492 646 D N -0.399 119.854 120.400 -0.245 0.000 2.392 646 D HA 0.183 4.825 4.640 0.002 0.000 0.206 646 D C 0.983 177.171 176.300 -0.187 0.000 1.046 646 D CA 0.663 54.556 54.000 -0.178 0.000 0.865 646 D CB 0.284 40.987 40.800 -0.162 0.000 0.969 646 D HN 0.589 nan 8.370 nan 0.000 0.509 647 I N -2.610 117.794 120.570 -0.276 0.000 3.145 647 I HA 0.814 4.985 4.170 0.002 0.000 0.313 647 I C -1.305 174.770 176.117 -0.070 0.000 1.122 647 I CA -1.261 59.941 61.300 -0.163 0.000 0.987 647 I CB 2.599 40.491 38.000 -0.181 0.000 1.236 647 I HN -0.244 nan 8.210 nan 0.000 0.453 648 A N 3.484 126.361 122.820 0.095 0.000 2.594 648 A HA 0.775 5.096 4.320 0.002 0.000 0.295 648 A C -1.549 176.235 177.584 0.333 0.000 1.071 648 A CA -0.623 51.561 52.037 0.244 0.000 0.685 648 A CB 1.777 20.846 19.000 0.115 0.000 1.285 648 A HN 0.740 nan 8.150 nan 0.000 0.405 649 L N 1.575 123.085 121.223 0.479 0.000 2.295 649 L HA 0.554 4.895 4.340 0.002 0.000 0.285 649 L C -0.936 176.197 176.870 0.438 0.000 1.035 649 L CA -0.471 54.619 54.840 0.417 0.000 0.806 649 L CB 1.388 43.621 42.059 0.291 0.000 1.214 649 L HN 0.601 nan 8.230 nan 0.000 0.426 650 L N 3.990 125.401 121.223 0.313 0.000 2.305 650 L HA 0.497 4.838 4.340 0.002 0.000 0.284 650 L C -0.224 176.626 176.870 -0.032 0.000 1.013 650 L CA -0.620 54.303 54.840 0.140 0.000 0.819 650 L CB 1.590 43.675 42.059 0.044 0.000 1.227 650 L HN 0.515 nan 8.230 nan 0.000 0.417 651 K N 3.714 123.931 120.400 -0.305 0.000 2.143 651 K HA 0.558 4.879 4.320 0.002 0.000 0.272 651 K C -0.765 175.576 176.600 -0.432 0.000 1.001 651 K CA -0.558 55.177 56.287 -0.919 0.000 0.915 651 K CB 1.052 32.846 32.500 -1.177 0.000 1.047 651 K HN 0.537 nan 8.250 nan 0.000 0.458 652 L N 3.291 124.265 121.223 -0.414 0.000 2.350 652 L HA 0.120 4.461 4.340 0.002 0.000 0.275 652 L C 1.446 178.211 176.870 -0.175 0.000 1.099 652 L CA -0.414 54.304 54.840 -0.203 0.000 0.808 652 L CB 1.598 43.572 42.059 -0.141 0.000 1.149 652 L HN 0.867 nan 8.230 nan 0.000 0.442 653 S N 0.831 116.473 115.700 -0.096 0.000 2.374 653 S HA -0.130 4.341 4.470 0.002 0.000 0.227 653 S C 0.662 175.225 174.600 -0.063 0.000 1.037 653 S CA 1.611 59.770 58.200 -0.068 0.000 1.024 653 S CB -0.094 63.084 63.200 -0.037 0.000 0.861 653 S HN 0.846 nan 8.310 nan 0.000 0.456 654 S N -0.264 115.402 115.700 -0.058 0.000 2.546 654 S HA 0.606 5.077 4.470 0.002 0.000 0.274 654 S C -3.466 171.110 174.600 -0.040 0.000 1.121 654 S CA -1.860 56.316 58.200 -0.040 0.000 0.887 654 S CB 1.708 64.895 63.200 -0.021 0.000 1.094 654 S HN -0.163 nan 8.310 nan 0.000 0.474 655 P HA 0.275 nan 4.420 nan 0.000 0.265 655 P C -0.320 176.982 177.300 0.005 0.000 1.187 655 P CA 0.128 63.224 63.100 -0.007 0.000 0.766 655 P CB 0.202 31.913 31.700 0.017 0.000 0.820 656 A N 3.061 125.890 122.820 0.015 0.000 2.425 656 A HA 0.261 4.582 4.320 0.002 0.000 0.242 656 A C -0.139 177.462 177.584 0.027 0.000 1.077 656 A CA -0.244 51.806 52.037 0.023 0.000 0.781 656 A CB 0.083 19.106 19.000 0.038 0.000 1.020 656 A HN 0.385 nan 8.150 nan 0.000 0.494 657 V N 3.613 123.540 119.914 0.021 0.000 2.385 657 V HA 0.137 4.258 4.120 0.002 0.000 0.269 657 V C -0.111 175.982 176.094 -0.001 0.000 1.043 657 V CA -0.508 61.805 62.300 0.022 0.000 0.906 657 V CB 0.888 32.723 31.823 0.020 0.000 0.995 657 V HN 0.599 nan 8.190 nan 0.000 0.467 658 I N 6.151 126.728 120.570 0.011 0.000 2.421 658 I HA 0.229 4.400 4.170 0.002 0.000 0.291 658 I C 0.939 176.891 176.117 -0.274 0.000 1.089 658 I CA 0.616 61.869 61.300 -0.078 0.000 1.354 658 I CB 0.172 38.208 38.000 0.059 0.000 1.413 658 I HN 0.826 nan 8.210 nan 0.000 0.513 659 T N 1.734 115.989 114.554 -0.498 0.000 2.768 659 T HA 0.337 4.688 4.350 0.002 0.000 0.268 659 T C 0.868 174.935 174.700 -1.055 0.000 0.969 659 T CA -0.505 61.232 62.100 -0.605 0.000 1.008 659 T CB 1.457 70.185 68.868 -0.233 0.000 1.371 659 T HN 0.524 nan 8.240 nan 0.000 0.587 660 D N -0.490 119.619 120.400 -0.485 0.000 2.347 660 D HA 0.015 4.656 4.640 0.002 0.000 0.215 660 D C 1.143 177.287 176.300 -0.260 0.000 0.976 660 D CA 0.522 54.354 54.000 -0.280 0.000 0.884 660 D CB -0.045 40.751 40.800 -0.007 0.000 0.915 660 D HN 0.650 nan 8.370 nan 0.000 0.526 661 K N -0.236 120.000 120.400 -0.273 0.000 2.373 661 K HA 0.235 4.556 4.320 0.002 0.000 0.200 661 K C -0.295 176.278 176.600 -0.044 0.000 1.054 661 K CA -0.027 56.166 56.287 -0.156 0.000 1.065 661 K CB 2.288 34.610 32.500 -0.297 0.000 0.886 661 K HN -0.073 nan 8.250 nan 0.000 0.546 662 V N 2.786 122.628 119.914 -0.120 0.000 2.398 662 V HA 0.429 4.550 4.120 0.002 0.000 0.282 662 V C -0.952 175.080 176.094 -0.104 0.000 1.014 662 V CA -0.599 61.671 62.300 -0.050 0.000 0.838 662 V CB 1.275 33.090 31.823 -0.013 0.000 1.018 662 V HN 0.107 nan 8.190 nan 0.000 0.432 663 I N 6.921 127.504 120.570 0.021 0.000 2.607 663 I HA 0.447 4.618 4.170 0.002 0.000 0.290 663 I C -2.618 173.708 176.117 0.348 0.000 1.129 663 I CA -1.956 59.417 61.300 0.122 0.000 1.042 663 I CB 3.718 41.807 38.000 0.148 0.000 1.242 663 I HN 0.358 nan 8.210 nan 0.000 0.421 664 P HA 0.200 nan 4.420 nan 0.000 0.275 664 P C -0.569 176.881 177.300 0.250 0.000 1.228 664 P CA -0.231 63.043 63.100 0.291 0.000 0.786 664 P CB 1.085 32.886 31.700 0.168 0.000 0.927 665 A N 2.683 125.519 122.820 0.025 0.000 2.366 665 A HA 0.277 4.598 4.320 0.002 0.000 0.249 665 A C 0.399 177.805 177.584 -0.296 0.000 1.084 665 A CA -0.254 51.401 52.037 -0.636 0.000 0.794 665 A CB -0.259 18.105 19.000 -1.059 0.000 1.034 665 A HN 0.635 nan 8.150 nan 0.000 0.491 666 c N 0.718 119.133 118.600 -0.307 0.000 2.443 666 c HA 0.560 5.132 4.570 0.002 0.000 0.369 666 c C 0.355 174.345 174.090 -0.167 0.000 1.241 666 c CA -0.402 55.823 56.329 -0.174 0.000 2.413 666 c CB -0.063 42.350 42.510 -0.160 0.000 2.451 666 c HN 0.710 nan 8.230 nan 0.000 0.595 667 L N 3.793 124.944 121.223 -0.119 0.000 2.387 667 L HA 0.599 4.940 4.340 0.002 0.000 0.266 667 L C -1.709 175.097 176.870 -0.108 0.000 1.059 667 L CA -1.404 53.380 54.840 -0.094 0.000 0.801 667 L CB 0.275 42.295 42.059 -0.066 0.000 1.223 667 L HN 0.500 nan 8.230 nan 0.000 0.456 668 P HA 0.277 nan 4.420 nan 0.000 0.281 668 P C -1.092 176.164 177.300 -0.074 0.000 1.264 668 P CA -0.612 62.416 63.100 -0.119 0.000 0.824 668 P CB 1.306 32.983 31.700 -0.038 0.000 1.092 669 S N 0.923 116.564 115.700 -0.099 0.000 2.576 669 S HA 0.255 4.726 4.470 0.002 0.000 0.276 669 S C -2.090 172.534 174.600 0.039 0.000 1.339 669 S CA -1.126 57.054 58.200 -0.032 0.000 1.039 669 S CB -0.720 62.462 63.200 -0.030 0.000 0.902 669 S HN 0.365 nan 8.310 nan 0.000 0.516 670 P HA -0.013 nan 4.420 nan 0.000 0.259 670 P C -0.136 177.183 177.300 0.031 0.000 1.163 670 P CA 0.690 63.800 63.100 0.017 0.000 0.760 670 P CB -0.235 31.464 31.700 -0.003 0.000 0.762 671 N N -0.829 117.877 118.700 0.010 0.000 2.815 671 N HA -0.270 4.471 4.740 0.002 0.000 0.247 671 N C -0.087 175.435 175.510 0.020 0.000 1.030 671 N CA 0.897 53.941 53.050 -0.009 0.000 0.881 671 N CB -2.452 36.015 38.487 -0.033 0.000 1.134 671 N HN 0.568 nan 8.380 nan 0.000 0.582 672 Y N 1.258 121.535 120.300 -0.039 0.000 2.811 672 Y HA 0.037 4.589 4.550 0.003 0.000 0.334 672 Y C 0.446 176.328 175.900 -0.030 0.000 1.247 672 Y CA 0.379 58.459 58.100 -0.034 0.000 1.526 672 Y CB 0.350 38.788 38.460 -0.036 0.000 1.284 672 Y HN 0.016 nan 8.280 nan 0.000 0.586 673 M N 7.630 126.817 119.600 -0.689 0.000 2.072 673 M HA 0.200 4.681 4.480 0.002 0.000 0.331 673 M C -1.018 174.899 176.300 -0.639 0.000 1.004 673 M CA -0.800 54.233 55.300 -0.446 0.000 0.952 673 M CB 0.852 33.285 32.600 -0.280 0.000 1.511 673 M HN 0.375 nan 8.290 nan 0.000 0.422 674 V N 3.674 123.400 119.914 -0.314 0.000 2.509 674 V HA 0.045 4.166 4.120 0.002 0.000 0.297 674 V C 1.124 177.138 176.094 -0.132 0.000 1.014 674 V CA -0.421 61.807 62.300 -0.121 0.000 1.127 674 V CB -0.169 31.680 31.823 0.043 0.000 0.925 674 V HN 0.926 nan 8.190 nan 0.000 0.480 675 A N 4.201 126.955 122.820 -0.110 0.000 2.531 675 A HA 0.118 4.439 4.320 0.002 0.000 0.236 675 A C 0.492 178.049 177.584 -0.045 0.000 1.062 675 A CA -0.169 51.822 52.037 -0.076 0.000 0.760 675 A CB -0.141 18.837 19.000 -0.037 0.000 0.995 675 A HN 0.979 nan 8.150 nan 0.000 0.501 676 D N 0.662 121.034 120.400 -0.046 0.000 2.548 676 D HA 0.080 4.721 4.640 0.002 0.000 0.231 676 D C 0.963 177.244 176.300 -0.031 0.000 1.142 676 D CA 1.088 55.064 54.000 -0.040 0.000 0.866 676 D CB 0.310 41.091 40.800 -0.031 0.000 1.190 676 D HN 0.545 nan 8.370 nan 0.000 0.469 677 R N 0.631 121.106 120.500 -0.042 0.000 3.977 677 R HA -0.163 4.178 4.340 0.002 0.000 0.428 677 R C -0.099 176.185 176.300 -0.028 0.000 1.079 677 R CA 1.083 57.161 56.100 -0.037 0.000 1.269 677 R CB -3.226 27.064 30.300 -0.016 0.000 1.856 677 R HN 0.554 nan 8.270 nan 0.000 0.551 678 T N 3.087 117.629 114.554 -0.020 0.000 2.867 678 T HA 0.088 4.439 4.350 0.002 0.000 0.297 678 T C 0.593 175.281 174.700 -0.021 0.000 0.989 678 T CA -0.047 62.056 62.100 0.006 0.000 1.159 678 T CB 0.871 69.756 68.868 0.027 0.000 0.928 678 T HN -0.048 nan 8.240 nan 0.000 0.538 679 E N 1.933 122.132 120.200 -0.002 0.000 2.338 679 E HA 0.334 4.685 4.350 0.002 0.000 0.272 679 E C -0.263 176.311 176.600 -0.043 0.000 1.029 679 E CA -0.194 56.168 56.400 -0.063 0.000 0.872 679 E CB 0.692 30.374 29.700 -0.029 0.000 1.015 679 E HN 0.643 nan 8.360 nan 0.000 0.417 680 c N 2.098 120.568 118.600 -0.216 0.000 3.285 680 c HA 0.626 5.197 4.570 0.002 0.000 0.320 680 c C -0.823 172.966 174.090 -0.502 0.000 1.411 680 c CA -0.815 55.446 56.329 -0.114 0.000 1.429 680 c CB 0.881 43.346 42.510 -0.075 0.000 1.812 680 c HN 0.624 nan 8.230 nan 0.000 0.454 681 F N 1.038 120.995 119.950 0.011 0.000 2.540 681 F HA 0.658 5.187 4.527 0.003 0.000 0.317 681 F C -0.137 175.519 175.800 -0.240 0.000 1.104 681 F CA -0.615 57.314 58.000 -0.118 0.000 0.913 681 F CB 1.276 40.144 39.000 -0.220 0.000 1.170 681 F HN 0.440 nan 8.300 nan 0.000 0.450 682 I N 3.173 123.698 120.570 -0.075 0.000 2.377 682 I HA 0.605 4.776 4.170 0.002 0.000 0.293 682 I C -0.492 175.534 176.117 -0.152 0.000 0.987 682 I CA -0.007 61.239 61.300 -0.089 0.000 1.185 682 I CB 1.066 39.077 38.000 0.018 0.000 1.341 682 I HN 0.746 nan 8.210 nan 0.000 0.455 683 T N 2.869 117.275 114.554 -0.247 0.000 2.908 683 T HA 0.973 5.324 4.350 0.002 0.000 0.290 683 T C -0.249 174.305 174.700 -0.243 0.000 1.034 683 T CA -0.463 61.413 62.100 -0.373 0.000 1.010 683 T CB 1.884 70.296 68.868 -0.760 0.000 1.068 683 T HN 1.075 nan 8.240 nan 0.000 0.481 684 G N -0.113 108.493 108.800 -0.323 0.000 2.320 684 G HA2 0.313 4.274 3.960 0.002 0.000 0.297 684 G HA3 0.313 4.274 3.960 0.002 0.000 0.297 684 G C -0.591 174.122 174.900 -0.313 0.000 1.344 684 G CA -0.699 44.247 45.100 -0.256 0.000 0.851 684 G HN 0.652 nan 8.290 nan 0.000 0.567 685 W N 0.153 121.436 121.300 -0.028 0.000 2.640 685 W HA 0.392 5.052 4.660 0.001 0.000 0.271 685 W C 1.516 178.071 176.519 0.060 0.000 1.218 685 W CA 1.513 58.818 57.345 -0.067 0.000 1.382 685 W CB 0.049 29.357 29.460 -0.254 0.000 1.067 685 W HN 1.640 nan 8.180 nan 0.000 0.590 686 G N 1.139 110.196 108.800 0.429 0.000 2.782 686 G HA2 -0.305 3.657 3.960 0.002 0.000 0.228 686 G HA3 -0.305 3.657 3.960 0.002 0.000 0.228 686 G C 0.187 175.296 174.900 0.348 0.000 1.372 686 G CA 0.194 45.525 45.100 0.384 0.000 0.862 686 G HN 0.273 nan 8.290 nan 0.000 0.547 687 E N -0.753 119.605 120.200 0.264 0.000 2.330 687 E HA 0.130 4.482 4.350 0.002 0.000 0.200 687 E C 1.435 178.111 176.600 0.127 0.000 0.922 687 E CA 0.450 56.971 56.400 0.200 0.000 0.935 687 E CB 0.100 29.906 29.700 0.177 0.000 0.917 687 E HN 1.035 nan 8.360 nan 0.000 0.491 688 T N 1.770 116.383 114.554 0.098 0.000 2.525 688 T HA -0.114 4.237 4.350 0.002 0.000 0.239 688 T C 0.160 174.899 174.700 0.066 0.000 1.047 688 T CA 0.068 62.208 62.100 0.065 0.000 1.215 688 T CB 0.225 69.128 68.868 0.059 0.000 1.025 688 T HN -0.155 nan 8.240 nan 0.000 0.487 689 Q N 2.261 122.093 119.800 0.053 0.000 2.256 689 Q HA 0.536 4.877 4.340 0.002 0.000 0.257 689 Q C 1.251 177.274 176.000 0.039 0.000 0.936 689 Q CA 0.468 56.299 55.803 0.046 0.000 0.903 689 Q CB 1.397 30.160 28.738 0.042 0.000 1.263 689 Q HN 1.235 nan 8.270 nan 0.000 0.440 690 G N 1.906 110.728 108.800 0.036 0.000 2.147 690 G HA2 -0.256 3.705 3.960 0.002 0.000 0.244 690 G HA3 -0.256 3.705 3.960 0.002 0.000 0.244 690 G C 0.225 175.155 174.900 0.050 0.000 1.005 690 G CA 0.610 45.732 45.100 0.037 0.000 0.713 690 G HN 0.703 nan 8.290 nan 0.000 0.515 691 T N -2.194 112.393 114.554 0.054 0.000 2.948 691 T HA 0.647 4.998 4.350 0.002 0.000 0.285 691 T C 0.285 175.042 174.700 0.095 0.000 1.019 691 T CA -0.663 61.490 62.100 0.087 0.000 1.013 691 T CB 1.907 70.829 68.868 0.089 0.000 1.117 691 T HN 1.270 nan 8.240 nan 0.000 0.533 692 F N 1.784 121.753 119.950 0.033 0.000 2.593 692 F HA 0.360 4.888 4.527 0.002 0.000 0.393 692 F C 1.395 177.219 175.800 0.040 0.000 1.037 692 F CA 0.845 58.865 58.000 0.034 0.000 1.195 692 F CB -0.791 38.228 39.000 0.032 0.000 1.034 692 F HN 1.164 nan 8.300 nan 0.000 0.552 693 G N 3.849 112.169 108.800 -0.800 0.000 2.143 693 G HA2 -0.090 3.871 3.960 0.002 0.000 0.248 693 G HA3 -0.090 3.871 3.960 0.002 0.000 0.248 693 G C 0.328 175.069 174.900 -0.265 0.000 0.991 693 G CA -0.026 44.660 45.100 -0.689 0.000 0.689 693 G HN 1.620 nan 8.290 nan 0.000 0.522 694 A N -0.211 122.525 122.820 -0.141 0.000 2.580 694 A HA 0.558 4.879 4.320 0.002 0.000 0.244 694 A C 2.179 179.750 177.584 -0.022 0.000 1.045 694 A CA 2.017 54.031 52.037 -0.038 0.000 0.761 694 A CB -0.290 18.705 19.000 -0.008 0.000 0.962 694 A HN 2.439 nan 8.150 nan 0.000 0.512 695 G N 0.863 109.683 108.800 0.034 0.000 2.168 695 G HA2 -0.173 3.788 3.960 0.002 0.000 0.263 695 G HA3 -0.173 3.788 3.960 0.002 0.000 0.263 695 G C -0.041 174.928 174.900 0.114 0.000 0.977 695 G CA 0.594 45.726 45.100 0.052 0.000 0.659 695 G HN 0.784 nan 8.290 nan 0.000 0.533 696 L N -0.416 120.841 121.223 0.056 0.000 2.333 696 L HA 0.705 5.047 4.340 0.002 0.000 0.269 696 L C 0.513 177.181 176.870 -0.337 0.000 1.010 696 L CA -1.523 53.230 54.840 -0.145 0.000 0.818 696 L CB 1.273 43.172 42.059 -0.268 0.000 1.306 696 L HN 0.137 nan 8.230 nan 0.000 0.430 697 L N 2.590 123.308 121.223 -0.843 0.000 2.462 697 L HA 0.176 4.517 4.340 0.002 0.000 0.272 697 L C 0.051 176.622 176.870 -0.499 0.000 1.166 697 L CA 0.735 54.876 54.840 -1.165 0.000 0.880 697 L CB -0.217 41.267 42.059 -0.960 0.000 1.142 697 L HN 0.556 nan 8.230 nan 0.000 0.473 698 K N 4.162 124.318 120.400 -0.407 0.000 2.306 698 K HA 0.655 4.976 4.320 0.002 0.000 0.236 698 K C -1.089 175.444 176.600 -0.112 0.000 1.013 698 K CA -0.814 55.389 56.287 -0.141 0.000 0.857 698 K CB 1.963 34.418 32.500 -0.075 0.000 1.214 698 K HN 0.736 nan 8.250 nan 0.000 0.449 699 E N -0.383 119.841 120.200 0.039 0.000 2.408 699 E HA 0.749 5.100 4.350 0.002 0.000 0.275 699 E C -1.783 174.924 176.600 0.178 0.000 0.935 699 E CA -1.339 55.095 56.400 0.056 0.000 0.775 699 E CB 2.097 31.912 29.700 0.192 0.000 1.277 699 E HN 0.531 nan 8.360 nan 0.000 0.455 700 A N 1.629 124.556 122.820 0.178 0.000 2.520 700 A HA 0.405 4.726 4.320 0.002 0.000 0.298 700 A C -1.274 176.329 177.584 0.031 0.000 1.051 700 A CA -0.716 51.412 52.037 0.151 0.000 0.690 700 A CB 2.021 21.081 19.000 0.100 0.000 1.281 700 A HN 0.629 nan 8.150 nan 0.000 0.402 701 Q N 1.439 121.200 119.800 -0.066 0.000 2.267 701 Q HA 0.697 5.038 4.340 0.002 0.000 0.255 701 Q C -1.530 174.294 176.000 -0.293 0.000 0.923 701 Q CA -0.141 55.377 55.803 -0.476 0.000 0.925 701 Q CB 0.636 29.160 28.738 -0.356 0.000 1.195 701 Q HN 0.680 nan 8.270 nan 0.000 0.417 702 L N 6.385 127.374 121.223 -0.390 0.000 2.431 702 L HA 0.631 4.972 4.340 0.002 0.000 0.266 702 L C -2.409 174.259 176.870 -0.337 0.000 0.978 702 L CA -2.271 52.354 54.840 -0.358 0.000 0.822 702 L CB 2.453 44.349 42.059 -0.273 0.000 1.310 702 L HN 0.657 nan 8.230 nan 0.000 0.409 703 P HA 0.205 nan 4.420 nan 0.000 0.286 703 P C -0.672 176.513 177.300 -0.193 0.000 1.261 703 P CA -0.438 62.529 63.100 -0.223 0.000 0.821 703 P CB 2.135 33.716 31.700 -0.197 0.000 1.013 704 V N 4.418 124.251 119.914 -0.135 0.000 2.555 704 V HA 0.083 4.204 4.120 0.002 0.000 0.286 704 V C 0.731 176.767 176.094 -0.097 0.000 1.044 704 V CA -0.057 62.178 62.300 -0.109 0.000 1.026 704 V CB 0.362 32.141 31.823 -0.074 0.000 0.981 704 V HN 0.372 nan 8.190 nan 0.000 0.480 705 I N 4.638 125.150 120.570 -0.097 0.000 2.306 705 I HA 0.259 4.430 4.170 0.002 0.000 0.288 705 I C 0.598 176.678 176.117 -0.062 0.000 1.036 705 I CA -0.489 60.749 61.300 -0.104 0.000 1.221 705 I CB 0.866 38.766 38.000 -0.166 0.000 1.385 705 I HN 0.787 nan 8.210 nan 0.000 0.472 706 E N 5.834 126.005 120.200 -0.048 0.000 2.534 706 E HA -0.095 4.256 4.350 0.002 0.000 0.264 706 E C 0.631 177.224 176.600 -0.013 0.000 0.981 706 E CA 0.212 56.593 56.400 -0.031 0.000 0.948 706 E CB 0.665 30.349 29.700 -0.027 0.000 0.934 706 E HN 0.585 nan 8.360 nan 0.000 0.459 707 N N 3.052 121.749 118.700 -0.004 0.000 2.061 707 N HA -0.210 4.531 4.740 0.002 0.000 0.193 707 N C 1.401 176.931 175.510 0.033 0.000 1.030 707 N CA 1.518 54.577 53.050 0.016 0.000 0.856 707 N CB -0.016 38.478 38.487 0.013 0.000 1.023 707 N HN 0.461 nan 8.380 nan 0.000 0.424 708 K N 0.609 121.025 120.400 0.027 0.000 2.074 708 K HA -0.123 4.198 4.320 0.002 0.000 0.209 708 K C 2.079 178.723 176.600 0.073 0.000 1.048 708 K CA 1.023 57.335 56.287 0.042 0.000 0.926 708 K CB -0.095 32.423 32.500 0.029 0.000 0.713 708 K HN 0.041 nan 8.250 nan 0.000 0.444 709 V N 0.750 120.705 119.914 0.069 0.000 2.283 709 V HA -0.291 3.831 4.120 0.002 0.000 0.243 709 V C 2.446 178.649 176.094 0.182 0.000 1.039 709 V CA 1.502 63.874 62.300 0.120 0.000 1.016 709 V CB -0.415 31.445 31.823 0.061 0.000 0.650 709 V HN 0.518 nan 8.190 nan 0.000 0.449 710 c N 0.823 119.469 118.600 0.076 0.000 2.385 710 c HA -0.256 4.315 4.570 0.002 0.000 0.275 710 c C 2.529 176.727 174.090 0.181 0.000 1.207 710 c CA 2.050 58.426 56.329 0.078 0.000 1.760 710 c CB -1.799 40.724 42.510 0.021 0.000 2.051 710 c HN 0.675 nan 8.230 nan 0.000 0.467 711 N N -0.460 118.320 118.700 0.132 0.000 2.609 711 N HA -0.019 4.722 4.740 0.002 0.000 0.190 711 N C 0.437 176.030 175.510 0.138 0.000 1.157 711 N CA -0.014 53.107 53.050 0.118 0.000 0.918 711 N CB -0.022 38.513 38.487 0.079 0.000 0.978 711 N HN 0.567 nan 8.380 nan 0.000 0.448 712 R N 0.109 120.727 120.500 0.196 0.000 2.784 712 R HA -0.108 4.233 4.340 0.002 0.000 0.266 712 R C 0.863 177.207 176.300 0.072 0.000 1.044 712 R CA -0.066 56.116 56.100 0.136 0.000 1.151 712 R CB 0.235 30.612 30.300 0.129 0.000 1.037 712 R HN 0.227 nan 8.270 nan 0.000 0.478 713 Y N 2.394 122.655 120.300 -0.066 0.000 2.102 713 Y HA -0.280 4.272 4.550 0.002 0.000 0.280 713 Y C 1.948 177.762 175.900 -0.145 0.000 1.178 713 Y CA 2.318 60.368 58.100 -0.083 0.000 1.146 713 Y CB 0.051 38.461 38.460 -0.082 0.000 0.968 713 Y HN 0.618 nan 8.280 nan 0.000 0.504 714 E N -0.882 119.092 120.200 -0.376 0.000 2.511 714 E HA -0.057 4.294 4.350 0.002 0.000 0.196 714 E C 0.730 176.981 176.600 -0.582 0.000 1.066 714 E CA 0.515 56.560 56.400 -0.592 0.000 0.871 714 E CB -0.721 28.638 29.700 -0.568 0.000 0.863 714 E HN 0.548 nan 8.360 nan 0.000 0.520 715 F N -0.106 119.787 119.950 -0.095 0.000 2.229 715 F HA 0.201 4.730 4.527 0.002 0.000 0.199 715 F C 1.686 177.441 175.800 -0.075 0.000 1.184 715 F CA -0.864 57.100 58.000 -0.061 0.000 1.216 715 F CB 0.027 39.017 39.000 -0.017 0.000 1.633 715 F HN -0.202 nan 8.300 nan 0.000 0.431 716 L N 1.260 122.599 121.223 0.192 0.000 2.611 716 L HA 0.082 4.423 4.340 0.002 0.000 0.229 716 L C -0.075 176.819 176.870 0.040 0.000 1.137 716 L CA 0.341 55.228 54.840 0.078 0.000 0.901 716 L CB -1.919 40.186 42.059 0.076 0.000 1.098 716 L HN 0.551 nan 8.230 nan 0.000 0.456 717 N N 2.011 120.726 118.700 0.025 0.000 2.696 717 N HA -0.242 4.499 4.740 0.002 0.000 0.271 717 N C 1.222 176.772 175.510 0.066 0.000 0.997 717 N CA 1.068 54.140 53.050 0.037 0.000 0.801 717 N CB -0.778 37.685 38.487 -0.040 0.000 0.913 717 N HN 0.635 nan 8.380 nan 0.000 0.557 718 G N 0.408 109.251 108.800 0.072 0.000 2.212 718 G HA2 -0.393 3.568 3.960 0.002 0.000 0.266 718 G HA3 -0.393 3.568 3.960 0.002 0.000 0.266 718 G C 1.248 176.176 174.900 0.046 0.000 0.978 718 G CA 0.617 45.753 45.100 0.060 0.000 0.632 718 G HN 0.565 nan 8.290 nan 0.000 0.537 719 R N -0.016 120.509 120.500 0.042 0.000 2.115 719 R HA 0.071 4.412 4.340 0.002 0.000 0.230 719 R C 1.381 177.702 176.300 0.035 0.000 1.111 719 R CA 0.955 57.075 56.100 0.033 0.000 0.976 719 R CB -0.486 29.829 30.300 0.026 0.000 0.870 719 R HN 0.426 nan 8.270 nan 0.000 0.445 720 V N 3.059 122.998 119.914 0.042 0.000 2.485 720 V HA -0.049 4.072 4.120 0.002 0.000 0.287 720 V C 0.557 176.675 176.094 0.040 0.000 1.022 720 V CA 0.311 62.637 62.300 0.043 0.000 1.067 720 V CB 0.741 32.593 31.823 0.049 0.000 0.967 720 V HN 0.160 nan 8.190 nan 0.000 0.479 721 Q N 2.897 122.722 119.800 0.042 0.000 2.212 721 Q HA 0.302 4.643 4.340 0.002 0.000 0.238 721 Q C 1.435 177.456 176.000 0.034 0.000 0.955 721 Q CA 0.540 56.366 55.803 0.037 0.000 0.906 721 Q CB 1.454 30.218 28.738 0.043 0.000 1.215 721 Q HN 0.743 nan 8.270 nan 0.000 0.478 722 S N -0.229 115.480 115.700 0.016 0.000 2.400 722 S HA -0.156 4.315 4.470 0.002 0.000 0.232 722 S C 1.259 175.858 174.600 -0.002 0.000 1.025 722 S CA 1.954 60.152 58.200 -0.003 0.000 0.993 722 S CB -0.394 62.790 63.200 -0.026 0.000 0.808 722 S HN 0.823 nan 8.310 nan 0.000 0.478 723 T N -1.046 113.522 114.554 0.023 0.000 3.160 723 T HA 0.271 4.622 4.350 0.002 0.000 0.257 723 T C 0.206 175.016 174.700 0.183 0.000 1.147 723 T CA -0.023 62.120 62.100 0.071 0.000 1.064 723 T CB -0.214 68.763 68.868 0.181 0.000 0.949 723 T HN 0.478 nan 8.240 nan 0.000 0.526 724 E N 0.587 120.857 120.200 0.117 0.000 2.336 724 E HA 0.679 5.030 4.350 0.002 0.000 0.267 724 E C -1.074 175.586 176.600 0.100 0.000 0.906 724 E CA -1.232 55.242 56.400 0.124 0.000 0.781 724 E CB 1.999 31.756 29.700 0.095 0.000 1.261 724 E HN 0.286 nan 8.360 nan 0.000 0.436 725 L N -1.956 119.344 121.223 0.128 0.000 2.303 725 L HA 0.832 5.173 4.340 0.002 0.000 0.256 725 L C -1.145 175.812 176.870 0.144 0.000 1.034 725 L CA -0.805 54.093 54.840 0.097 0.000 0.832 725 L CB 1.186 43.286 42.059 0.068 0.000 1.403 725 L HN 0.553 nan 8.230 nan 0.000 0.419 726 c N 0.751 119.406 118.600 0.090 0.000 2.493 726 c HA 1.009 5.580 4.570 0.002 0.000 0.326 726 c C 0.207 174.333 174.090 0.059 0.000 1.200 726 c CA -0.103 56.295 56.329 0.114 0.000 1.739 726 c CB 0.912 43.441 42.510 0.032 0.000 2.300 726 c HN 1.152 nan 8.230 nan 0.000 0.500 727 A N 1.666 124.553 122.820 0.113 0.000 2.520 727 A HA 0.995 5.316 4.320 0.002 0.000 0.298 727 A C -0.415 177.157 177.584 -0.020 0.000 1.051 727 A CA 0.354 52.363 52.037 -0.047 0.000 0.690 727 A CB 1.340 20.189 19.000 -0.252 0.000 1.281 727 A HN 2.377 nan 8.150 nan 0.000 0.402 728 G N 0.910 109.611 108.800 -0.165 0.000 2.375 728 G HA2 0.332 4.293 3.960 0.002 0.000 0.663 728 G HA3 0.332 4.293 3.960 0.002 0.000 0.663 728 G C -0.997 173.733 174.900 -0.285 0.000 1.391 728 G CA -1.058 43.915 45.100 -0.211 0.000 0.949 728 G HN 1.122 nan 8.290 nan 0.000 0.646 729 H N 0.623 119.658 119.070 -0.058 0.000 2.897 729 H HA 0.169 4.726 4.556 0.002 0.000 0.347 729 H C 1.602 176.864 175.328 -0.110 0.000 1.068 729 H CA 0.509 56.514 56.048 -0.071 0.000 1.426 729 H CB 1.137 30.877 29.762 -0.037 0.000 1.410 729 H HN 0.374 nan 8.280 nan 0.000 0.597 730 L N 1.039 122.241 121.223 -0.035 0.000 2.478 730 L HA 0.104 4.445 4.340 0.002 0.000 0.223 730 L C 0.902 177.819 176.870 0.080 0.000 1.140 730 L CA 0.533 55.279 54.840 -0.157 0.000 0.842 730 L CB 0.069 41.989 42.059 -0.232 0.000 0.953 730 L HN 0.561 nan 8.230 nan 0.000 0.452 731 A N -1.930 120.950 122.820 0.101 0.000 2.605 731 A HA 0.564 4.885 4.320 0.002 0.000 0.294 731 A C 0.563 178.171 177.584 0.041 0.000 1.062 731 A CA 0.165 52.256 52.037 0.090 0.000 0.682 731 A CB 0.988 20.040 19.000 0.086 0.000 1.278 731 A HN 0.147 nan 8.150 nan 0.000 0.410 732 G N -0.144 108.664 108.800 0.012 0.000 2.155 732 G HA2 0.105 4.067 3.960 0.002 0.000 0.257 732 G HA3 0.105 4.067 3.960 0.002 0.000 0.257 732 G C 1.082 175.949 174.900 -0.054 0.000 0.983 732 G CA 0.968 46.040 45.100 -0.048 0.000 0.676 732 G HN 2.123 nan 8.290 nan 0.000 0.528 733 G N -1.012 107.815 108.800 0.045 0.000 2.588 733 G HA2 0.575 4.536 3.960 0.002 0.000 0.281 733 G HA3 0.575 4.536 3.960 0.002 0.000 0.281 733 G C 0.437 175.382 174.900 0.074 0.000 1.236 733 G CA 0.489 45.665 45.100 0.127 0.000 0.969 733 G HN 0.521 nan 8.290 nan 0.000 0.504 734 T N -0.097 114.510 114.554 0.089 0.000 2.856 734 T HA 0.148 4.500 4.350 0.002 0.000 0.306 734 T C 0.204 174.920 174.700 0.026 0.000 1.062 734 T CA 0.328 62.459 62.100 0.051 0.000 1.083 734 T CB 0.995 69.898 68.868 0.057 0.000 0.984 734 T HN 0.489 nan 8.240 nan 0.000 0.542 735 D N 1.098 121.501 120.400 0.005 0.000 3.008 735 D HA 0.255 4.896 4.640 0.002 0.000 0.312 735 D C -0.222 176.051 176.300 -0.045 0.000 1.361 735 D CA -0.275 53.716 54.000 -0.015 0.000 0.858 735 D CB -0.129 40.664 40.800 -0.011 0.000 1.098 735 D HN 0.563 nan 8.370 nan 0.000 0.482 736 S N -1.603 114.061 115.700 -0.060 0.000 2.656 736 S HA 0.460 4.931 4.470 0.002 0.000 0.273 736 S C -0.790 173.701 174.600 -0.181 0.000 1.168 736 S CA -0.711 57.414 58.200 -0.125 0.000 0.817 736 S CB 1.299 64.441 63.200 -0.096 0.000 1.146 736 S HN 0.100 nan 8.310 nan 0.000 0.475 737 c N 2.267 120.641 118.600 -0.376 0.000 2.246 737 c HA 0.559 5.130 4.570 0.002 0.000 0.329 737 c C 0.705 174.641 174.090 -0.256 0.000 1.221 737 c CA -0.470 55.485 56.329 -0.623 0.000 1.697 737 c CB -0.843 40.641 42.510 -1.710 0.000 2.312 737 c HN 0.813 nan 8.230 nan 0.000 0.509 738 Q N 1.621 121.500 119.800 0.132 0.000 2.318 738 Q HA 0.535 4.876 4.340 0.002 0.000 0.222 738 Q C 1.145 177.442 176.000 0.495 0.000 1.003 738 Q CA 0.493 56.455 55.803 0.264 0.000 0.936 738 Q CB 0.670 29.532 28.738 0.207 0.000 1.204 738 Q HN 1.034 nan 8.270 nan 0.000 0.524 739 G N 1.025 110.018 108.800 0.322 0.000 2.582 739 G HA2 -0.258 3.703 3.960 0.002 0.000 0.288 739 G HA3 -0.258 3.703 3.960 0.002 0.000 0.288 739 G C -0.880 174.276 174.900 0.427 0.000 1.247 739 G CA 0.137 45.399 45.100 0.270 0.000 0.972 739 G HN 0.703 nan 8.290 nan 0.000 0.557 740 D N -0.431 120.087 120.400 0.197 0.000 2.732 740 D HA 0.496 5.137 4.640 0.002 0.000 0.229 740 D C -0.033 175.907 176.300 -0.600 0.000 1.152 740 D CA 0.175 54.159 54.000 -0.026 0.000 0.854 740 D CB 1.747 42.651 40.800 0.172 0.000 1.590 740 D HN 0.600 nan 8.370 nan 0.000 0.468 741 S N -0.143 114.822 115.700 -1.226 0.000 2.563 741 S HA 0.292 4.764 4.470 0.002 0.000 0.294 741 S C 1.366 175.698 174.600 -0.447 0.000 1.279 741 S CA 1.307 58.882 58.200 -1.042 0.000 1.069 741 S CB -0.100 62.676 63.200 -0.708 0.000 0.828 741 S HN 0.773 nan 8.310 nan 0.000 0.497 742 G N 3.278 111.885 108.800 -0.323 0.000 2.205 742 G HA2 -0.193 3.768 3.960 0.002 0.000 0.261 742 G HA3 -0.193 3.768 3.960 0.002 0.000 0.261 742 G C 0.625 175.479 174.900 -0.075 0.000 0.980 742 G CA 0.227 45.236 45.100 -0.151 0.000 0.632 742 G HN 1.352 nan 8.290 nan 0.000 0.533 743 G N 0.728 109.474 108.800 -0.090 0.000 2.636 743 G HA2 0.542 4.504 3.960 0.002 0.000 0.246 743 G HA3 0.542 4.504 3.960 0.002 0.000 0.246 743 G C -1.676 173.247 174.900 0.038 0.000 1.216 743 G CA -0.111 44.989 45.100 -0.001 0.000 0.854 743 G HN 0.357 nan 8.290 nan 0.000 0.572 744 P HA 0.267 nan 4.420 nan 0.000 0.281 744 P C -0.956 176.347 177.300 0.006 0.000 1.249 744 P CA -0.522 62.613 63.100 0.058 0.000 0.810 744 P CB 1.853 33.638 31.700 0.141 0.000 1.008 745 L N 4.352 125.564 121.223 -0.018 0.000 2.388 745 L HA 0.340 4.681 4.340 0.002 0.000 0.267 745 L C -0.604 176.243 176.870 -0.039 0.000 0.995 745 L CA -0.824 53.947 54.840 -0.116 0.000 0.864 745 L CB 1.012 42.881 42.059 -0.317 0.000 1.216 745 L HN 0.186 nan 8.230 nan 0.000 0.430 746 V N 1.206 121.144 119.914 0.040 0.000 2.612 746 V HA 0.786 4.908 4.120 0.002 0.000 0.301 746 V C -0.360 175.927 176.094 0.322 0.000 1.046 746 V CA -0.604 61.799 62.300 0.172 0.000 0.946 746 V CB 1.392 33.387 31.823 0.287 0.000 1.003 746 V HN 0.804 nan 8.190 nan 0.000 0.459 747 c N 4.043 122.835 118.600 0.320 0.000 2.481 747 c HA 0.542 5.113 4.570 0.002 0.000 0.324 747 c C -0.323 173.909 174.090 0.237 0.000 1.170 747 c CA -0.723 55.793 56.329 0.312 0.000 1.361 747 c CB 0.731 43.325 42.510 0.141 0.000 1.977 747 c HN 0.946 nan 8.230 nan 0.000 0.459 748 F N 2.879 122.868 119.950 0.064 0.000 2.484 748 F HA 0.379 4.907 4.527 0.001 0.000 0.360 748 F C 0.580 176.290 175.800 -0.150 0.000 1.101 748 F CA 0.810 58.604 58.000 -0.343 0.000 1.251 748 F CB 0.416 39.128 39.000 -0.480 0.000 1.132 748 F HN 0.694 nan 8.300 nan 0.000 0.570 749 E N 6.635 126.293 120.200 -0.903 0.000 2.281 749 E HA 0.233 4.584 4.350 0.002 0.000 0.266 749 E C -0.264 175.916 176.600 -0.700 0.000 0.893 749 E CA -0.521 55.562 56.400 -0.528 0.000 0.798 749 E CB 1.035 30.521 29.700 -0.357 0.000 1.245 749 E HN 0.828 nan 8.360 nan 0.000 0.410 750 K N 2.088 122.241 120.400 -0.411 0.000 11.088 750 K HA -0.276 4.046 4.320 0.002 0.000 0.518 750 K C 0.438 176.863 176.600 -0.291 0.000 0.411 750 K CA 2.248 58.382 56.287 -0.255 0.000 1.873 750 K CB -1.106 31.271 32.500 -0.206 0.000 0.794 750 K HN 0.719 nan 8.250 nan 0.000 1.246 751 D N 1.801 121.944 120.400 -0.427 0.000 2.556 751 D HA 0.152 4.793 4.640 0.002 0.000 0.237 751 D C -0.507 175.632 176.300 -0.269 0.000 1.296 751 D CA 0.061 53.964 54.000 -0.161 0.000 0.807 751 D CB 0.449 41.243 40.800 -0.011 0.000 1.084 751 D HN 0.477 nan 8.370 nan 0.000 0.510 752 K N -1.235 118.672 120.400 -0.821 0.000 2.579 752 K HA 0.472 4.794 4.320 0.002 0.000 0.284 752 K C -1.677 174.571 176.600 -0.587 0.000 0.990 752 K CA -0.825 55.209 56.287 -0.422 0.000 0.880 752 K CB 0.588 32.999 32.500 -0.149 0.000 1.488 752 K HN -0.207 nan 8.250 nan 0.000 0.425 753 Y N 0.709 120.986 120.300 -0.039 0.000 2.313 753 Y HA 0.481 5.032 4.550 0.001 0.000 0.332 753 Y C -0.240 175.508 175.900 -0.253 0.000 1.071 753 Y CA -0.442 57.652 58.100 -0.010 0.000 1.169 753 Y CB 0.978 39.578 38.460 0.234 0.000 1.192 753 Y HN 0.395 nan 8.280 nan 0.000 0.487 754 I N 3.834 124.362 120.570 -0.070 0.000 2.441 754 I HA 0.204 4.375 4.170 0.002 0.000 0.295 754 I C -0.834 175.213 176.117 -0.117 0.000 0.994 754 I CA -0.772 60.434 61.300 -0.156 0.000 1.144 754 I CB 1.589 39.484 38.000 -0.176 0.000 1.314 754 I HN 0.387 nan 8.210 nan 0.000 0.445 755 L N 6.449 127.572 121.223 -0.166 0.000 2.454 755 L HA 0.206 4.547 4.340 0.002 0.000 0.284 755 L C 0.993 177.847 176.870 -0.027 0.000 1.139 755 L CA 0.676 55.450 54.840 -0.111 0.000 0.911 755 L CB -0.123 41.860 42.059 -0.125 0.000 1.262 755 L HN 0.590 nan 8.230 nan 0.000 0.453 756 Q N 3.565 123.366 119.800 0.002 0.000 2.339 756 Q HA 0.341 4.682 4.340 0.002 0.000 0.205 756 Q C 0.646 176.680 176.000 0.056 0.000 0.925 756 Q CA 0.749 56.578 55.803 0.042 0.000 0.898 756 Q CB 0.658 29.428 28.738 0.053 0.000 1.013 756 Q HN 0.758 nan 8.270 nan 0.000 0.504 757 G N -0.290 108.528 108.800 0.029 0.000 2.619 757 G HA2 0.528 4.489 3.960 0.002 0.000 0.296 757 G HA3 0.528 4.489 3.960 0.002 0.000 0.296 757 G C -1.426 173.547 174.900 0.122 0.000 1.334 757 G CA -0.378 44.774 45.100 0.086 0.000 0.934 757 G HN -0.068 nan 8.290 nan 0.000 0.476 758 V N 0.797 120.816 119.914 0.176 0.000 2.459 758 V HA 0.430 4.551 4.120 0.002 0.000 0.295 758 V C 0.368 176.565 176.094 0.173 0.000 1.029 758 V CA -0.659 61.717 62.300 0.126 0.000 0.874 758 V CB 1.710 33.567 31.823 0.057 0.000 0.985 758 V HN 0.815 nan 8.190 nan 0.000 0.438 759 T N 3.333 117.967 114.554 0.134 0.000 2.853 759 T HA 0.245 4.596 4.350 0.002 0.000 0.298 759 T C 0.239 174.792 174.700 -0.245 0.000 0.978 759 T CA 0.201 62.296 62.100 -0.009 0.000 1.152 759 T CB 0.729 69.557 68.868 -0.066 0.000 0.914 759 T HN 0.658 nan 8.240 nan 0.000 0.539 760 S N 2.522 118.044 115.700 -0.297 0.000 2.571 760 S HA 0.222 4.694 4.470 0.002 0.000 0.238 760 S C 0.501 175.004 174.600 -0.162 0.000 1.153 760 S CA -0.826 57.224 58.200 -0.250 0.000 1.141 760 S CB 0.105 63.219 63.200 -0.143 0.000 1.133 760 S HN 0.723 nan 8.310 nan 0.000 0.464 761 W N 2.958 124.141 121.300 -0.195 0.000 2.350 761 W HA 0.002 4.664 4.660 0.002 0.000 0.289 761 W C 2.151 178.557 176.519 -0.189 0.000 1.215 761 W CA 1.131 58.359 57.345 -0.195 0.000 1.236 761 W CB -1.282 28.087 29.460 -0.152 0.000 1.130 761 W HN 0.822 nan 8.180 nan 0.000 0.541 762 G N 0.871 109.669 108.800 -0.004 0.000 2.475 762 G HA2 -0.249 3.712 3.960 0.002 0.000 0.220 762 G HA3 -0.249 3.712 3.960 0.002 0.000 0.220 762 G C 1.603 176.486 174.900 -0.027 0.000 1.125 762 G CA 0.920 45.993 45.100 -0.045 0.000 0.755 762 G HN 0.232 nan 8.290 nan 0.000 0.565 763 L N 0.101 121.300 121.223 -0.041 0.000 2.275 763 L HA 0.221 4.562 4.340 0.002 0.000 0.215 763 L C 1.346 178.193 176.870 -0.039 0.000 1.119 763 L CA 0.660 55.474 54.840 -0.042 0.000 0.790 763 L CB -0.605 41.414 42.059 -0.066 0.000 0.919 763 L HN 0.424 nan 8.230 nan 0.000 0.443 764 G N -1.190 107.586 108.800 -0.039 0.000 2.760 764 G HA2 -0.013 3.948 3.960 0.002 0.000 0.540 764 G HA3 -0.013 3.948 3.960 0.002 0.000 0.540 764 G C -0.996 173.873 174.900 -0.052 0.000 1.476 764 G CA -1.073 44.005 45.100 -0.037 0.000 0.949 764 G HN -0.029 nan 8.290 nan 0.000 0.633 765 c N 1.410 119.979 118.600 -0.050 0.000 2.335 765 c HA 0.917 5.489 4.570 0.002 0.000 0.363 765 c C 1.481 175.551 174.090 -0.034 0.000 1.198 765 c CA 0.259 56.550 56.329 -0.063 0.000 2.279 765 c CB 1.084 43.495 42.510 -0.165 0.000 2.334 765 c HN 1.642 nan 8.230 nan 0.000 0.559 766 A N 2.237 125.054 122.820 -0.005 0.000 2.483 766 A HA 0.557 4.878 4.320 0.002 0.000 0.238 766 A C 0.235 177.820 177.584 0.002 0.000 1.070 766 A CA 0.462 52.509 52.037 0.018 0.000 0.770 766 A CB 0.253 19.282 19.000 0.048 0.000 1.008 766 A HN 0.840 nan 8.150 nan 0.000 0.497 767 R N 1.128 121.640 120.500 0.020 0.000 2.905 767 R HA 0.444 4.785 4.340 0.002 0.000 0.260 767 R C -2.092 174.232 176.300 0.040 0.000 1.086 767 R CA -2.098 54.013 56.100 0.018 0.000 0.978 767 R CB 0.577 30.889 30.300 0.019 0.000 1.215 767 R HN 0.469 nan 8.270 nan 0.000 0.480 768 P HA -0.135 nan 4.420 nan 0.000 0.216 768 P C -0.012 177.330 177.300 0.070 0.000 1.150 768 P CA 1.536 64.663 63.100 0.045 0.000 0.843 768 P CB 0.362 32.080 31.700 0.029 0.000 0.787 769 N N -0.412 118.339 118.700 0.086 0.000 2.338 769 N HA 0.169 4.910 4.740 0.002 0.000 0.251 769 N C -0.013 175.628 175.510 0.219 0.000 1.199 769 N CA 0.063 53.202 53.050 0.149 0.000 0.879 769 N CB 1.050 39.620 38.487 0.137 0.000 1.159 769 N HN 0.293 nan 8.380 nan 0.000 0.514 770 K N 1.134 121.610 120.400 0.125 0.000 2.525 770 K HA 0.392 4.713 4.320 0.002 0.000 0.254 770 K C -2.852 173.755 176.600 0.012 0.000 0.934 770 K CA -1.393 54.961 56.287 0.111 0.000 0.802 770 K CB 3.279 35.848 32.500 0.115 0.000 1.295 770 K HN -0.112 nan 8.250 nan 0.000 0.433 771 P HA 0.120 nan 4.420 nan 0.000 0.278 771 P C -0.222 177.091 177.300 0.021 0.000 1.258 771 P CA -0.331 62.743 63.100 -0.044 0.000 0.811 771 P CB 0.816 32.447 31.700 -0.114 0.000 1.063 772 G N -0.232 108.619 108.800 0.084 0.000 2.507 772 G HA2 0.470 4.431 3.960 0.002 0.000 0.271 772 G HA3 0.470 4.431 3.960 0.002 0.000 0.271 772 G C -0.823 174.114 174.900 0.062 0.000 1.189 772 G CA -0.451 44.688 45.100 0.065 0.000 0.859 772 G HN 0.338 nan 8.290 nan 0.000 0.542 773 V N 0.912 120.747 119.914 -0.132 0.000 2.513 773 V HA 0.525 4.646 4.120 0.002 0.000 0.299 773 V C -0.999 174.901 176.094 -0.323 0.000 1.035 773 V CA -0.557 61.701 62.300 -0.071 0.000 0.889 773 V CB 1.064 32.868 31.823 -0.031 0.000 0.988 773 V HN 0.631 nan 8.190 nan 0.000 0.440 774 Y N 1.715 122.035 120.300 0.034 0.000 2.602 774 Y HA 0.610 5.161 4.550 0.002 0.000 0.342 774 Y C 0.083 176.010 175.900 0.045 0.000 1.029 774 Y CA -1.160 56.959 58.100 0.033 0.000 1.080 774 Y CB 1.757 40.234 38.460 0.028 0.000 1.284 774 Y HN 0.327 nan 8.280 nan 0.000 0.485 775 V N 2.254 122.278 119.914 0.183 0.000 2.555 775 V HA 0.206 4.327 4.120 0.002 0.000 0.286 775 V C 0.217 176.449 176.094 0.230 0.000 1.044 775 V CA -0.632 61.769 62.300 0.169 0.000 1.026 775 V CB 0.862 32.726 31.823 0.067 0.000 0.981 775 V HN 0.617 nan 8.190 nan 0.000 0.480 776 R N 4.029 124.685 120.500 0.261 0.000 2.272 776 R HA 0.234 4.575 4.340 0.002 0.000 0.334 776 R C 0.693 177.156 176.300 0.271 0.000 1.117 776 R CA -0.244 55.979 56.100 0.205 0.000 0.966 776 R CB 0.561 30.939 30.300 0.130 0.000 1.049 776 R HN 0.640 nan 8.270 nan 0.000 0.477 777 V N 2.934 122.984 119.914 0.227 0.000 2.392 777 V HA -0.297 3.824 4.120 0.002 0.000 0.249 777 V C 2.246 178.464 176.094 0.207 0.000 1.059 777 V CA 2.259 64.711 62.300 0.254 0.000 1.051 777 V CB -0.512 31.403 31.823 0.153 0.000 0.658 777 V HN 0.941 nan 8.190 nan 0.000 0.455 778 S N 0.262 116.039 115.700 0.129 0.000 2.440 778 S HA -0.207 4.264 4.470 0.002 0.000 0.238 778 S C 1.842 176.440 174.600 -0.003 0.000 1.010 778 S CA 0.991 59.240 58.200 0.082 0.000 0.972 778 S CB -0.425 62.845 63.200 0.117 0.000 0.774 778 S HN 0.497 nan 8.310 nan 0.000 0.501 779 R N -0.276 120.165 120.500 -0.099 0.000 2.313 779 R HA 0.284 4.625 4.340 0.002 0.000 0.199 779 R C -0.049 175.832 176.300 -0.698 0.000 0.958 779 R CA 0.265 56.119 56.100 -0.410 0.000 1.047 779 R CB -0.516 29.435 30.300 -0.581 0.000 0.955 779 R HN 0.588 nan 8.270 nan 0.000 0.481 780 F N -2.111 117.897 119.950 0.097 0.000 2.798 780 F HA 0.102 4.630 4.527 0.002 0.000 0.328 780 F C 1.704 177.631 175.800 0.212 0.000 1.098 780 F CA -0.403 57.701 58.000 0.173 0.000 1.172 780 F CB -0.060 39.055 39.000 0.192 0.000 1.072 780 F HN -0.273 nan 8.300 nan 0.000 0.555 781 V N 0.629 120.666 119.914 0.204 0.000 2.469 781 V HA -0.262 3.860 4.120 0.002 0.000 0.251 781 V C 2.389 178.516 176.094 0.054 0.000 1.064 781 V CA 3.004 65.368 62.300 0.106 0.000 1.066 781 V CB -0.483 31.366 31.823 0.042 0.000 0.667 781 V HN 0.560 nan 8.190 nan 0.000 0.461 782 T N -3.333 111.263 114.554 0.070 0.000 2.821 782 T HA -0.264 4.088 4.350 0.002 0.000 0.267 782 T C 1.613 176.351 174.700 0.064 0.000 1.046 782 T CA 1.527 63.648 62.100 0.036 0.000 1.139 782 T CB -0.755 68.134 68.868 0.035 0.000 0.871 782 T HN 0.756 nan 8.240 nan 0.000 0.454 783 W N 2.287 123.588 121.300 0.001 0.000 2.332 783 W HA 0.036 4.698 4.660 0.003 0.000 0.321 783 W C 1.835 178.311 176.519 -0.071 0.000 1.219 783 W CA 0.812 58.162 57.345 0.008 0.000 1.277 783 W CB -0.702 28.826 29.460 0.113 0.000 1.161 783 W HN 0.232 nan 8.180 nan 0.000 0.476 784 I N 1.374 121.766 120.570 -0.297 0.000 2.151 784 I HA -0.381 3.790 4.170 0.002 0.000 0.243 784 I C 2.431 178.174 176.117 -0.623 0.000 1.080 784 I CA 2.367 63.272 61.300 -0.659 0.000 1.339 784 I CB -0.911 36.936 38.000 -0.256 0.000 1.039 784 I HN 0.237 nan 8.210 nan 0.000 0.409 785 E N 1.031 121.009 120.200 -0.370 0.000 2.274 785 E HA -0.080 4.271 4.350 0.002 0.000 0.194 785 E C 2.250 178.626 176.600 -0.374 0.000 0.996 785 E CA 1.050 57.241 56.400 -0.348 0.000 0.840 785 E CB -0.468 29.108 29.700 -0.206 0.000 0.772 785 E HN 0.532 nan 8.360 nan 0.000 0.491 786 G N 1.957 110.541 108.800 -0.360 0.000 2.421 786 G HA2 -0.226 3.735 3.960 0.002 0.000 0.216 786 G HA3 -0.226 3.735 3.960 0.002 0.000 0.216 786 G C 1.753 176.382 174.900 -0.451 0.000 1.171 786 G CA 1.027 45.945 45.100 -0.304 0.000 0.775 786 G HN 0.186 nan 8.290 nan 0.000 0.543 787 V N 1.290 120.757 119.914 -0.746 0.000 2.261 787 V HA -0.122 3.999 4.120 0.002 0.000 0.246 787 V C 2.907 178.387 176.094 -1.022 0.000 1.047 787 V CA 1.428 63.133 62.300 -0.990 0.000 1.015 787 V CB -0.530 30.419 31.823 -1.456 0.000 0.642 787 V HN 0.321 nan 8.190 nan 0.000 0.446 788 L N -0.138 120.397 121.223 -1.147 0.000 2.131 788 L HA -0.179 4.162 4.340 0.002 0.000 0.210 788 L C 2.657 179.237 176.870 -0.484 0.000 1.092 788 L CA 1.857 56.041 54.840 -1.093 0.000 0.759 788 L CB -0.736 40.743 42.059 -0.967 0.000 0.903 788 L HN 0.351 nan 8.230 nan 0.000 0.435 789 R N 0.871 121.145 120.500 -0.377 0.000 2.153 789 R HA -0.079 4.262 4.340 0.002 0.000 0.218 789 R C 0.995 177.214 176.300 -0.136 0.000 1.072 789 R CA 1.245 57.222 56.100 -0.205 0.000 0.990 789 R CB 0.108 30.305 30.300 -0.173 0.000 0.889 789 R HN 0.407 nan 8.270 nan 0.000 0.452 790 N N -0.570 118.029 118.700 -0.168 0.000 2.187 790 N HA 0.119 4.860 4.740 0.002 0.000 0.212 790 N C -1.113 174.389 175.510 -0.014 0.000 1.152 790 N CA -0.266 52.736 53.050 -0.080 0.000 0.872 790 N CB 0.836 39.277 38.487 -0.078 0.000 1.025 790 N HN 0.163 nan 8.380 nan 0.000 0.514 791 N N 0.000 118.703 118.700 0.006 0.000 1.763 791 N HA 0.000 4.741 4.740 0.002 0.000 0.220 791 N CA 0.000 53.164 53.050 0.190 0.000 0.885 791 N CB 0.000 38.630 38.487 0.238 0.000 1.341 791 N HN 0.000 nan 8.380 nan 0.000 0.667