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 1wlh_1_B DATA FIRST_RESID 549 DATA SEQUENCE ADPEKSYAEG PGLDGGECFQ PSKFKIHAVD PDGVXXXDGG DGFVVTIEGP DATA SEQUENCE APVDPVMVDN GDGTYDVEFE PKEAGDYVIN LTLDGDNVNG FPKTVTVKPA DATA SEQUENCE PSAEHSYAEG EGLVKVFDNA PAEFTIFAVD TKGVARTDGG DPFEVAINGP DATA SEQUENCE DGLVVDAKVT DNNDGTYGVV YDAPVEGNYN VNVTLRGNPI KNMPIDVKCI DATA SEQUENCE EGANGEDSSF GSFTFTVAAK NKKGEVKTYG GDKFEVSITG PAEEITLDAI DATA SEQUENCE DNQDGTYTAA YSLVGNGRFS TGVKLNGKHI EGSPFKQVLG NPGKKNPEVK DATA SEQUENCE SFTTTRTAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 549 A HA 0.000 nan 4.320 nan 0.000 0.244 549 A C 0.000 177.604 177.584 0.033 0.000 1.274 549 A CA 0.000 52.077 52.037 0.067 0.000 0.836 549 A CB 0.000 19.038 19.000 0.063 0.000 0.831 550 D N -0.364 120.074 120.400 0.062 0.000 2.717 550 D HA 0.519 5.152 4.640 -0.011 0.000 0.223 550 D C -2.692 173.654 176.300 0.077 0.000 1.240 550 D CA -1.258 52.771 54.000 0.047 0.000 0.801 550 D CB 0.918 41.752 40.800 0.056 0.000 1.556 550 D HN 0.070 nan 8.370 nan 0.000 0.462 551 P HA -0.058 nan 4.420 nan 0.000 0.216 551 P C 1.012 178.379 177.300 0.113 0.000 1.153 551 P CA 1.155 64.301 63.100 0.077 0.000 0.844 551 P CB 0.582 32.309 31.700 0.044 0.000 0.787 552 E N -0.664 119.591 120.200 0.092 0.000 2.112 552 E HA -0.077 4.267 4.350 -0.011 0.000 0.190 552 E C 1.831 178.500 176.600 0.115 0.000 0.979 552 E CA 0.996 57.453 56.400 0.095 0.000 0.814 552 E CB -0.538 29.201 29.700 0.065 0.000 0.762 552 E HN -0.059 nan 8.360 nan 0.000 0.460 553 K N 0.629 121.102 120.400 0.121 0.000 2.379 553 K HA 0.116 4.429 4.320 -0.011 0.000 0.194 553 K C 0.166 176.900 176.600 0.223 0.000 1.031 553 K CA 0.113 56.482 56.287 0.137 0.000 1.037 553 K CB 0.173 32.737 32.500 0.106 0.000 0.824 553 K HN 0.141 nan 8.250 nan 0.000 0.516 554 S N 0.172 116.018 115.700 0.243 0.000 2.565 554 S HA 0.566 5.029 4.470 -0.011 0.000 0.290 554 S C -0.536 174.242 174.600 0.298 0.000 1.150 554 S CA -0.736 57.642 58.200 0.296 0.000 1.058 554 S CB 1.006 64.360 63.200 0.257 0.000 1.032 554 S HN 0.184 nan 8.310 nan 0.000 0.510 555 Y N -0.566 119.815 120.300 0.134 0.000 2.544 555 Y HA 0.856 5.399 4.550 -0.011 0.000 0.342 555 Y C -0.603 175.377 175.900 0.133 0.000 1.062 555 Y CA -1.410 56.760 58.100 0.117 0.000 1.023 555 Y CB 0.777 39.266 38.460 0.048 0.000 1.308 555 Y HN 0.925 nan 8.280 nan 0.000 0.457 556 A N 2.125 125.018 122.820 0.121 0.000 2.269 556 A HA 0.942 5.255 4.320 -0.011 0.000 0.327 556 A C -0.883 176.810 177.584 0.183 0.000 1.112 556 A CA -0.288 51.816 52.037 0.112 0.000 0.865 556 A CB 1.222 20.323 19.000 0.168 0.000 1.227 556 A HN 1.001 nan 8.150 nan 0.000 0.498 557 E N -1.350 118.970 120.200 0.200 0.000 2.388 557 E HA 0.646 4.989 4.350 -0.011 0.000 0.281 557 E C -0.564 176.175 176.600 0.230 0.000 1.046 557 E CA -0.144 56.365 56.400 0.182 0.000 0.825 557 E CB 0.754 30.567 29.700 0.190 0.000 1.243 557 E HN 2.077 nan 8.360 nan 0.000 0.438 558 G N 0.591 109.496 108.800 0.175 0.000 2.337 558 G HA2 0.357 4.310 3.960 -0.011 0.000 0.310 558 G HA3 0.357 4.310 3.960 -0.011 0.000 0.310 558 G C -2.991 171.993 174.900 0.141 0.000 1.534 558 G CA -0.516 44.693 45.100 0.182 0.000 0.982 558 G HN 0.560 nan 8.290 nan 0.000 0.672 559 P HA 0.303 nan 4.420 nan 0.000 0.270 559 P C 1.422 178.782 177.300 0.100 0.000 1.216 559 P CA 2.059 65.204 63.100 0.074 0.000 0.788 559 P CB 0.500 32.228 31.700 0.046 0.000 0.883 560 G N 0.310 109.146 108.800 0.060 0.000 2.353 560 G HA2 -0.323 3.630 3.960 -0.011 0.000 0.258 560 G HA3 -0.323 3.630 3.960 -0.011 0.000 0.258 560 G C 0.547 175.544 174.900 0.162 0.000 1.013 560 G CA 0.600 45.737 45.100 0.062 0.000 0.622 560 G HN 0.607 nan 8.290 nan 0.000 0.535 561 L N 0.167 121.488 121.223 0.163 0.000 2.741 561 L HA 0.528 4.861 4.340 -0.011 0.000 0.237 561 L C 0.812 177.690 176.870 0.013 0.000 1.178 561 L CA 0.870 55.754 54.840 0.074 0.000 0.973 561 L CB 0.375 42.380 42.059 -0.089 0.000 1.255 561 L HN 0.080 nan 8.230 nan 0.000 0.498 562 D N -0.142 120.280 120.400 0.036 0.000 2.500 562 D HA 0.444 5.077 4.640 -0.011 0.000 0.217 562 D C 0.604 176.919 176.300 0.026 0.000 1.159 562 D CA 0.864 54.874 54.000 0.017 0.000 0.828 562 D CB 1.331 42.141 40.800 0.017 0.000 1.039 562 D HN 0.290 nan 8.370 nan 0.000 0.512 563 G N -0.777 108.047 108.800 0.039 0.000 2.350 563 G HA2 0.443 4.397 3.960 -0.011 0.000 0.304 563 G HA3 0.443 4.397 3.960 -0.011 0.000 0.304 563 G C -0.695 174.218 174.900 0.021 0.000 1.421 563 G CA -0.277 44.845 45.100 0.036 0.000 0.934 563 G HN 0.274 nan 8.290 nan 0.000 0.632 564 G N -1.202 107.607 108.800 0.014 0.000 2.721 564 G HA2 0.816 4.769 3.960 -0.011 0.000 0.296 564 G HA3 0.816 4.769 3.960 -0.011 0.000 0.296 564 G C -1.076 173.814 174.900 -0.017 0.000 1.383 564 G CA 0.391 45.474 45.100 -0.028 0.000 0.788 564 G HN 0.821 nan 8.290 nan 0.000 0.500 565 E N -1.974 118.199 120.200 -0.046 0.000 2.440 565 E HA 0.581 4.925 4.350 -0.011 0.000 0.263 565 E C -1.082 175.480 176.600 -0.064 0.000 0.938 565 E CA -0.756 55.630 56.400 -0.023 0.000 0.831 565 E CB 2.154 31.850 29.700 -0.007 0.000 1.456 565 E HN 0.554 nan 8.360 nan 0.000 0.427 566 C N 1.270 120.544 119.300 -0.044 0.000 2.341 566 C HA 0.454 4.907 4.460 -0.011 0.000 0.338 566 C C -0.349 174.614 174.990 -0.045 0.000 1.257 566 C CA -0.348 58.569 59.018 -0.169 0.000 1.883 566 C CB -0.983 26.658 27.740 -0.165 0.000 2.334 566 C HN 0.868 nan 8.230 nan 0.000 0.524 567 F N 0.412 120.349 119.950 -0.023 0.000 3.093 567 F HA -0.176 4.344 4.527 -0.012 0.000 0.287 567 F C 0.589 176.360 175.800 -0.048 0.000 0.882 567 F CA 0.777 58.760 58.000 -0.028 0.000 1.063 567 F CB -1.822 37.172 39.000 -0.009 0.000 1.097 567 F HN 0.633 nan 8.300 nan 0.000 0.604 568 Q N 0.708 120.525 119.800 0.029 0.000 2.377 568 Q HA 0.483 4.817 4.340 -0.011 0.000 0.271 568 Q C -2.407 173.536 176.000 -0.096 0.000 1.077 568 Q CA -2.020 53.770 55.803 -0.022 0.000 0.820 568 Q CB 2.165 30.881 28.738 -0.036 0.000 1.347 568 Q HN -0.108 nan 8.270 nan 0.000 0.444 569 P HA 0.161 nan 4.420 nan 0.000 0.282 569 P C -0.730 176.442 177.300 -0.213 0.000 1.262 569 P CA -0.219 62.788 63.100 -0.154 0.000 0.773 569 P CB 0.805 32.446 31.700 -0.100 0.000 0.879 570 S N 3.704 119.171 115.700 -0.388 0.000 2.452 570 S HA 0.300 4.763 4.470 -0.011 0.000 0.284 570 S C 0.029 174.460 174.600 -0.283 0.000 1.171 570 S CA -0.529 57.417 58.200 -0.424 0.000 1.064 570 S CB 0.492 63.144 63.200 -0.913 0.000 0.967 570 S HN 0.305 nan 8.310 nan 0.000 0.484 571 K N 3.005 123.355 120.400 -0.085 0.000 2.463 571 K HA 0.537 4.850 4.320 -0.011 0.000 0.255 571 K C -1.019 175.667 176.600 0.143 0.000 0.942 571 K CA -0.509 55.760 56.287 -0.031 0.000 0.814 571 K CB 1.408 33.888 32.500 -0.033 0.000 1.122 571 K HN 0.679 nan 8.250 nan 0.000 0.425 572 F N -0.151 119.841 119.950 0.070 0.000 2.613 572 F HA 0.614 5.134 4.527 -0.011 0.000 0.314 572 F C -1.082 174.759 175.800 0.068 0.000 1.075 572 F CA -1.191 56.862 58.000 0.089 0.000 0.945 572 F CB 1.607 40.691 39.000 0.140 0.000 1.310 572 F HN 0.131 nan 8.300 nan 0.000 0.467 573 K N 3.094 123.718 120.400 0.373 0.000 2.270 573 K HA 0.612 4.925 4.320 -0.011 0.000 0.255 573 K C -1.391 175.357 176.600 0.247 0.000 0.936 573 K CA -0.736 55.668 56.287 0.194 0.000 0.809 573 K CB 1.703 34.278 32.500 0.126 0.000 1.131 573 K HN 0.802 nan 8.250 nan 0.000 0.427 574 I N 3.473 124.103 120.570 0.099 0.000 2.437 574 I HA 0.225 4.388 4.170 -0.011 0.000 0.298 574 I C -0.702 175.374 176.117 -0.068 0.000 0.984 574 I CA -0.941 60.356 61.300 -0.005 0.000 1.214 574 I CB 1.279 39.114 38.000 -0.275 0.000 1.365 574 I HN 0.610 nan 8.210 nan 0.000 0.469 575 H N 3.993 122.850 119.070 -0.355 0.000 2.792 575 H HA 0.482 5.031 4.556 -0.011 0.000 0.298 575 H C 0.037 175.285 175.328 -0.133 0.000 1.042 575 H CA -0.512 55.351 56.048 -0.309 0.000 1.300 575 H CB 1.324 30.714 29.762 -0.620 0.000 1.431 575 H HN 0.711 nan 8.280 nan 0.000 0.496 576 A N 3.277 126.200 122.820 0.172 0.000 2.488 576 A HA 0.459 4.772 4.320 -0.011 0.000 0.249 576 A C -0.012 177.708 177.584 0.228 0.000 1.083 576 A CA -0.026 52.195 52.037 0.307 0.000 0.768 576 A CB 0.173 19.446 19.000 0.456 0.000 1.017 576 A HN 0.493 nan 8.150 nan 0.000 0.496 577 V N 1.710 121.760 119.914 0.227 0.000 3.158 577 V HA 0.453 4.566 4.120 -0.011 0.000 0.311 577 V C 0.509 176.692 176.094 0.149 0.000 1.181 577 V CA 0.324 62.738 62.300 0.191 0.000 1.054 577 V CB 2.279 34.241 31.823 0.232 0.000 1.085 577 V HN 1.124 nan 8.190 nan 0.000 0.446 578 D N -0.430 120.039 120.400 0.114 0.000 2.434 578 D HA 0.193 4.826 4.640 -0.011 0.000 0.288 578 D C -2.409 173.932 176.300 0.067 0.000 1.083 578 D CA 0.249 54.300 54.000 0.085 0.000 0.903 578 D CB 0.141 40.983 40.800 0.071 0.000 1.476 578 D HN 0.497 nan 8.370 nan 0.000 0.502 579 P HA 0.215 nan 4.420 nan 0.000 0.293 579 P C -0.984 176.360 177.300 0.073 0.000 1.291 579 P CA -0.143 62.999 63.100 0.071 0.000 0.867 579 P CB 1.168 32.899 31.700 0.052 0.000 1.074 580 D N 0.656 121.109 120.400 0.087 0.000 3.400 580 D HA -0.136 4.497 4.640 -0.011 0.000 0.226 580 D C 0.082 176.435 176.300 0.088 0.000 1.152 580 D CA 1.558 55.612 54.000 0.090 0.000 1.008 580 D CB -1.662 39.179 40.800 0.067 0.000 0.866 580 D HN 0.721 nan 8.370 nan 0.000 0.402 581 G N -0.648 108.218 108.800 0.110 0.000 2.927 581 G HA2 0.673 4.626 3.960 -0.011 0.000 0.111 581 G HA3 0.673 4.626 3.960 -0.011 0.000 0.111 581 G C -0.335 174.631 174.900 0.111 0.000 1.198 581 G CA 0.855 46.011 45.100 0.094 0.000 1.382 581 G HN 1.482 nan 8.290 nan 0.000 0.663 587 G N -0.290 108.531 108.800 0.035 0.000 3.876 587 G HA2 0.147 4.101 3.960 -0.011 0.000 0.203 587 G HA3 0.147 4.101 3.960 -0.011 0.000 0.203 587 G C 1.082 176.069 174.900 0.145 0.000 1.162 587 G CA 0.586 45.706 45.100 0.034 0.000 0.903 587 G HN 0.852 nan 8.290 nan 0.000 0.390 588 G N 0.583 109.444 108.800 0.100 0.000 2.607 588 G HA2 -0.005 3.949 3.960 -0.011 0.000 0.664 588 G HA3 -0.005 3.949 3.960 -0.011 0.000 0.664 588 G C -0.025 174.948 174.900 0.123 0.000 1.264 588 G CA 1.669 46.820 45.100 0.085 0.000 0.906 588 G HN 1.335 nan 8.290 nan 0.000 0.599 589 D N -2.862 117.606 120.400 0.113 0.000 2.728 589 D HA 0.537 5.170 4.640 -0.011 0.000 0.249 589 D C 0.455 176.718 176.300 -0.062 0.000 1.225 589 D CA 0.803 54.882 54.000 0.132 0.000 0.748 589 D CB 0.824 41.693 40.800 0.115 0.000 1.326 589 D HN 1.171 nan 8.370 nan 0.000 0.426 590 G N -0.316 108.362 108.800 -0.203 0.000 4.476 590 G HA2 0.079 4.033 3.960 -0.011 0.000 0.169 590 G HA3 0.079 4.033 3.960 -0.011 0.000 0.169 590 G C -0.466 174.176 174.900 -0.431 0.000 0.802 590 G CA -0.307 44.564 45.100 -0.381 0.000 0.782 590 G HN 0.212 nan 8.290 nan 0.000 0.461 591 F N 0.905 120.723 119.950 -0.220 0.000 2.375 591 F HA 0.746 5.266 4.527 -0.011 0.000 0.333 591 F C 0.352 176.037 175.800 -0.191 0.000 1.104 591 F CA -0.900 56.925 58.000 -0.291 0.000 1.149 591 F CB 2.000 40.652 39.000 -0.580 0.000 1.190 591 F HN 0.009 nan 8.300 nan 0.000 0.533 592 V N 3.825 123.760 119.914 0.035 0.000 2.969 592 V HA 0.835 4.948 4.120 -0.011 0.000 0.304 592 V C -1.809 174.265 176.094 -0.033 0.000 1.192 592 V CA -0.702 61.591 62.300 -0.012 0.000 0.962 592 V CB 2.193 34.000 31.823 -0.027 0.000 1.045 592 V HN 0.620 nan 8.190 nan 0.000 0.428 593 V N 2.562 122.454 119.914 -0.038 0.000 2.841 593 V HA 1.009 5.123 4.120 -0.011 0.000 0.310 593 V C -0.337 175.724 176.094 -0.054 0.000 1.090 593 V CA -0.078 62.192 62.300 -0.050 0.000 0.930 593 V CB 1.616 33.411 31.823 -0.047 0.000 1.014 593 V HN 1.272 nan 8.190 nan 0.000 0.425 594 T N 0.482 114.999 114.554 -0.061 0.000 2.982 594 T HA 0.784 5.127 4.350 -0.011 0.000 0.321 594 T C -1.232 173.417 174.700 -0.086 0.000 1.229 594 T CA -0.448 61.614 62.100 -0.065 0.000 1.044 594 T CB 1.766 70.617 68.868 -0.030 0.000 1.184 594 T HN 0.500 nan 8.240 nan 0.000 0.477 595 I N 2.100 122.602 120.570 -0.114 0.000 2.377 595 I HA 0.435 4.598 4.170 -0.011 0.000 0.293 595 I C 0.116 176.251 176.117 0.030 0.000 0.987 595 I CA -0.426 60.820 61.300 -0.089 0.000 1.185 595 I CB 1.622 39.482 38.000 -0.234 0.000 1.341 595 I HN 0.708 nan 8.210 nan 0.000 0.455 596 E N 3.960 124.194 120.200 0.056 0.000 2.171 596 E HA 0.797 5.140 4.350 -0.011 0.000 0.271 596 E C -0.141 176.463 176.600 0.007 0.000 0.916 596 E CA -0.728 55.692 56.400 0.033 0.000 0.774 596 E CB 2.017 31.721 29.700 0.006 0.000 1.128 596 E HN 0.779 nan 8.360 nan 0.000 0.403 597 G N 1.798 110.537 108.800 -0.101 0.000 2.600 597 G HA2 0.256 4.210 3.960 -0.011 0.000 0.293 597 G HA3 0.256 4.210 3.960 -0.011 0.000 0.293 597 G C -2.202 172.475 174.900 -0.371 0.000 1.408 597 G CA -0.921 43.884 45.100 -0.493 0.000 0.782 597 G HN 0.318 nan 8.290 nan 0.000 0.482 598 P HA 0.076 nan 4.420 nan 0.000 0.218 598 P C 0.658 177.897 177.300 -0.103 0.000 1.146 598 P CA 1.784 64.745 63.100 -0.231 0.000 0.813 598 P CB 0.293 31.869 31.700 -0.207 0.000 0.778 599 A N 0.018 122.805 122.820 -0.055 0.000 2.413 599 A HA 0.679 4.992 4.320 -0.011 0.000 0.307 599 A C -2.751 174.905 177.584 0.120 0.000 1.087 599 A CA -1.919 50.157 52.037 0.066 0.000 0.750 599 A CB 0.984 20.058 19.000 0.125 0.000 1.296 599 A HN -0.110 nan 8.150 nan 0.000 0.423 600 P HA 0.467 nan 4.420 nan 0.000 0.280 600 P C -0.880 176.493 177.300 0.122 0.000 1.244 600 P CA -0.043 63.113 63.100 0.093 0.000 0.784 600 P CB 1.234 32.969 31.700 0.057 0.000 0.913 601 V N 2.682 122.670 119.914 0.124 0.000 2.925 601 V HA 0.334 4.447 4.120 -0.011 0.000 0.311 601 V C -0.434 175.703 176.094 0.071 0.000 1.104 601 V CA -0.569 61.803 62.300 0.120 0.000 0.954 601 V CB 2.567 34.497 31.823 0.179 0.000 1.022 601 V HN 0.498 nan 8.190 nan 0.000 0.427 602 D N 4.398 124.842 120.400 0.074 0.000 2.461 602 D HA 0.330 4.963 4.640 -0.011 0.000 0.240 602 D C -2.580 173.759 176.300 0.065 0.000 1.094 602 D CA -0.961 53.068 54.000 0.048 0.000 0.868 602 D CB 2.182 43.008 40.800 0.043 0.000 1.062 602 D HN 0.352 nan 8.370 nan 0.000 0.530 603 P HA 0.066 nan 4.420 nan 0.000 0.276 603 P C -0.008 177.311 177.300 0.030 0.000 1.253 603 P CA -0.352 62.785 63.100 0.060 0.000 0.766 603 P CB 1.271 32.938 31.700 -0.054 0.000 0.845 604 V N 5.651 125.590 119.914 0.042 0.000 2.405 604 V HA 0.150 4.263 4.120 -0.011 0.000 0.264 604 V C 0.839 176.923 176.094 -0.017 0.000 1.048 604 V CA -0.042 62.264 62.300 0.011 0.000 0.966 604 V CB 0.367 32.196 31.823 0.009 0.000 1.015 604 V HN 0.622 nan 8.190 nan 0.000 0.477 605 M N 6.304 125.893 119.600 -0.018 0.000 2.088 605 M HA 0.452 4.926 4.480 -0.011 0.000 0.346 605 M C -0.707 175.595 176.300 0.003 0.000 1.111 605 M CA -0.333 54.954 55.300 -0.023 0.000 1.017 605 M CB 1.427 34.021 32.600 -0.010 0.000 1.568 605 M HN 0.475 nan 8.290 nan 0.000 0.445 606 V N 6.000 125.907 119.914 -0.011 0.000 2.284 606 V HA 0.289 4.402 4.120 -0.011 0.000 0.260 606 V C 0.247 176.347 176.094 0.010 0.000 1.084 606 V CA 0.469 62.765 62.300 -0.007 0.000 0.894 606 V CB 0.082 31.887 31.823 -0.030 0.000 1.119 606 V HN 1.036 nan 8.190 nan 0.000 0.484 607 D N 5.578 126.015 120.400 0.062 0.000 2.351 607 D HA 0.023 4.657 4.640 -0.011 0.000 0.232 607 D C 0.280 176.522 176.300 -0.095 0.000 1.275 607 D CA 0.727 54.767 54.000 0.066 0.000 0.882 607 D CB 0.256 41.118 40.800 0.105 0.000 1.221 607 D HN 0.855 nan 8.370 nan 0.000 0.485 608 N N -0.419 118.149 118.700 -0.220 0.000 2.362 608 N HA 0.565 5.298 4.740 -0.011 0.000 0.299 608 N C 0.927 176.325 175.510 -0.186 0.000 1.170 608 N CA -0.052 52.825 53.050 -0.288 0.000 0.825 608 N CB 1.526 39.661 38.487 -0.588 0.000 1.299 608 N HN 0.574 nan 8.380 nan 0.000 0.502 609 G N 0.768 109.473 108.800 -0.158 0.000 2.679 609 G HA2 -0.083 3.871 3.960 -0.011 0.000 0.185 609 G HA3 -0.083 3.871 3.960 -0.011 0.000 0.185 609 G C -0.091 174.733 174.900 -0.126 0.000 1.656 609 G CA 0.650 45.683 45.100 -0.111 0.000 0.892 609 G HN 0.879 nan 8.290 nan 0.000 0.389 610 D N 0.030 120.361 120.400 -0.115 0.000 2.307 610 D HA 0.239 4.873 4.640 -0.011 0.000 0.234 610 D C 1.301 177.495 176.300 -0.176 0.000 1.308 610 D CA 0.284 54.219 54.000 -0.110 0.000 0.886 610 D CB -0.159 40.585 40.800 -0.093 0.000 1.202 610 D HN 0.406 nan 8.370 nan 0.000 0.479 611 G N -0.820 107.903 108.800 -0.128 0.000 3.297 611 G HA2 0.234 4.187 3.960 -0.011 0.000 0.225 611 G HA3 0.234 4.187 3.960 -0.011 0.000 0.225 611 G C 0.384 175.121 174.900 -0.271 0.000 1.171 611 G CA 0.468 45.487 45.100 -0.135 0.000 1.652 611 G HN 0.802 nan 8.290 nan 0.000 0.564 612 T N -2.719 111.558 114.554 -0.463 0.000 2.950 612 T HA 0.717 5.060 4.350 -0.011 0.000 0.288 612 T C -0.902 173.315 174.700 -0.805 0.000 1.035 612 T CA -0.903 60.884 62.100 -0.521 0.000 1.028 612 T CB 1.994 70.605 68.868 -0.429 0.000 1.109 612 T HN 0.069 nan 8.240 nan 0.000 0.514 613 Y N -0.708 119.440 120.300 -0.253 0.000 2.545 613 Y HA 0.525 5.068 4.550 -0.011 0.000 0.348 613 Y C -0.344 175.445 175.900 -0.185 0.000 1.002 613 Y CA -1.130 56.844 58.100 -0.210 0.000 1.039 613 Y CB 2.231 40.516 38.460 -0.292 0.000 1.271 613 Y HN 0.650 nan 8.280 nan 0.000 0.467 614 D N 2.060 122.431 120.400 -0.047 0.000 2.471 614 D HA 0.347 4.980 4.640 -0.011 0.000 0.245 614 D C -1.383 174.832 176.300 -0.142 0.000 1.116 614 D CA -0.176 53.767 54.000 -0.095 0.000 0.853 614 D CB 2.651 43.399 40.800 -0.087 0.000 1.123 614 D HN 0.308 nan 8.370 nan 0.000 0.540 615 V N 2.368 122.102 119.914 -0.300 0.000 2.495 615 V HA 0.455 4.569 4.120 -0.011 0.000 0.298 615 V C -0.690 175.200 176.094 -0.340 0.000 1.031 615 V CA -0.427 61.648 62.300 -0.375 0.000 0.871 615 V CB 2.097 33.588 31.823 -0.554 0.000 0.988 615 V HN 0.572 nan 8.190 nan 0.000 0.432 616 E N 6.100 126.217 120.200 -0.139 0.000 2.312 616 E HA 0.757 5.100 4.350 -0.011 0.000 0.267 616 E C -1.749 174.903 176.600 0.086 0.000 0.894 616 E CA -0.837 55.512 56.400 -0.085 0.000 0.773 616 E CB 2.306 31.951 29.700 -0.091 0.000 1.241 616 E HN 0.793 nan 8.360 nan 0.000 0.432 617 F N 0.524 120.421 119.950 -0.088 0.000 3.102 617 F HA 0.282 4.803 4.527 -0.011 0.000 0.359 617 F C -1.467 174.287 175.800 -0.077 0.000 1.243 617 F CA -0.900 57.060 58.000 -0.067 0.000 1.215 617 F CB 0.226 39.195 39.000 -0.052 0.000 1.549 617 F HN 0.418 nan 8.300 nan 0.000 0.657 618 E N 4.264 124.387 120.200 -0.127 0.000 2.231 618 E HA 0.629 4.972 4.350 -0.011 0.000 0.277 618 E C -2.935 173.548 176.600 -0.195 0.000 0.999 618 E CA -2.263 53.983 56.400 -0.257 0.000 0.827 618 E CB 2.049 31.672 29.700 -0.128 0.000 1.101 618 E HN 0.375 nan 8.360 nan 0.000 0.393 619 P HA 0.099 nan 4.420 nan 0.000 0.287 619 P C -0.540 176.574 177.300 -0.310 0.000 1.281 619 P CA -0.395 62.505 63.100 -0.334 0.000 0.781 619 P CB 2.012 33.372 31.700 -0.567 0.000 0.903 620 K N 2.819 123.086 120.400 -0.222 0.000 2.044 620 K HA -0.017 4.296 4.320 -0.011 0.000 0.204 620 K C 0.924 177.319 176.600 -0.342 0.000 1.045 620 K CA 0.810 56.894 56.287 -0.338 0.000 0.951 620 K CB 0.271 32.710 32.500 -0.101 0.000 0.738 620 K HN 0.558 nan 8.250 nan 0.000 0.443 621 E N -0.870 119.298 120.200 -0.053 0.000 2.264 621 E HA 0.544 4.887 4.350 -0.011 0.000 0.260 621 E C -1.807 174.874 176.600 0.136 0.000 0.961 621 E CA -1.069 55.334 56.400 0.004 0.000 0.834 621 E CB 1.883 31.609 29.700 0.042 0.000 1.230 621 E HN 0.229 nan 8.360 nan 0.000 0.412 622 A N 0.991 123.874 122.820 0.104 0.000 2.414 622 A HA 0.801 5.114 4.320 -0.011 0.000 0.306 622 A C -0.127 177.522 177.584 0.110 0.000 1.054 622 A CA 0.174 52.311 52.037 0.166 0.000 0.724 622 A CB 1.738 20.798 19.000 0.101 0.000 1.267 622 A HN 0.791 nan 8.150 nan 0.000 0.418 623 G N 0.552 109.447 108.800 0.159 0.000 2.667 623 G HA2 0.387 4.341 3.960 -0.011 0.000 0.081 623 G HA3 0.387 4.341 3.960 -0.011 0.000 0.081 623 G C -1.672 173.322 174.900 0.157 0.000 1.105 623 G CA -0.271 44.885 45.100 0.093 0.000 1.326 623 G HN 0.600 nan 8.290 nan 0.000 0.603 624 D N 0.655 121.061 120.400 0.010 0.000 2.232 624 D HA 0.676 5.309 4.640 -0.011 0.000 0.242 624 D C -1.366 174.873 176.300 -0.101 0.000 1.093 624 D CA 0.227 54.247 54.000 0.033 0.000 0.845 624 D CB 1.168 41.966 40.800 -0.005 0.000 1.124 624 D HN 0.187 nan 8.370 nan 0.000 0.467 625 Y N 0.435 120.768 120.300 0.054 0.000 2.425 625 Y HA 0.382 4.925 4.550 -0.012 0.000 0.344 625 Y C -0.048 175.881 175.900 0.049 0.000 0.969 625 Y CA -1.170 56.967 58.100 0.062 0.000 1.052 625 Y CB 1.907 40.440 38.460 0.121 0.000 1.215 625 Y HN 0.107 nan 8.280 nan 0.000 0.451 626 V N 4.879 124.886 119.914 0.155 0.000 2.427 626 V HA 0.599 4.713 4.120 -0.011 0.000 0.286 626 V C -1.005 175.146 176.094 0.096 0.000 1.034 626 V CA -0.520 61.839 62.300 0.098 0.000 0.893 626 V CB 0.864 32.716 31.823 0.049 0.000 0.982 626 V HN 0.587 nan 8.190 nan 0.000 0.452 627 I N 6.498 127.134 120.570 0.111 0.000 2.405 627 I HA 0.481 4.644 4.170 -0.011 0.000 0.280 627 I C 0.070 176.327 176.117 0.232 0.000 1.027 627 I CA -0.423 60.955 61.300 0.130 0.000 1.161 627 I CB 0.712 38.833 38.000 0.201 0.000 1.300 627 I HN 0.678 nan 8.210 nan 0.000 0.463 628 N N 6.544 125.315 118.700 0.119 0.000 2.445 628 N HA 0.436 5.169 4.740 -0.011 0.000 0.264 628 N C -0.278 175.209 175.510 -0.039 0.000 1.227 628 N CA -0.329 52.783 53.050 0.102 0.000 0.963 628 N CB 2.375 40.886 38.487 0.039 0.000 1.188 628 N HN 0.493 nan 8.380 nan 0.000 0.491 629 L N 1.619 122.767 121.223 -0.125 0.000 2.367 629 L HA 0.077 4.410 4.340 -0.011 0.000 0.263 629 L C -0.288 176.496 176.870 -0.144 0.000 1.473 629 L CA -0.251 54.395 54.840 -0.322 0.000 0.807 629 L CB 0.299 41.702 42.059 -1.094 0.000 0.968 629 L HN 0.675 nan 8.230 nan 0.000 0.520 630 T N -0.358 114.158 114.554 -0.063 0.000 2.868 630 T HA 0.470 4.813 4.350 -0.011 0.000 0.292 630 T C -0.149 174.516 174.700 -0.059 0.000 1.028 630 T CA -0.507 61.568 62.100 -0.041 0.000 1.059 630 T CB 2.251 71.097 68.868 -0.037 0.000 0.991 630 T HN 0.469 nan 8.240 nan 0.000 0.531 631 L N 1.576 122.733 121.223 -0.110 0.000 2.377 631 L HA 0.382 4.715 4.340 -0.011 0.000 0.270 631 L C -0.491 176.252 176.870 -0.212 0.000 0.991 631 L CA -0.382 54.291 54.840 -0.279 0.000 0.851 631 L CB 0.636 42.506 42.059 -0.315 0.000 1.218 631 L HN 0.848 nan 8.230 nan 0.000 0.420 632 D N 4.017 124.294 120.400 -0.204 0.000 3.039 632 D HA -0.199 4.434 4.640 -0.011 0.000 0.222 632 D C 0.754 177.004 176.300 -0.083 0.000 1.179 632 D CA 1.743 55.664 54.000 -0.130 0.000 0.880 632 D CB -0.600 40.125 40.800 -0.124 0.000 1.115 632 D HN 1.274 nan 8.370 nan 0.000 0.416 633 G N 0.738 109.494 108.800 -0.074 0.000 2.526 633 G HA2 -0.129 3.824 3.960 -0.011 0.000 0.225 633 G HA3 -0.129 3.824 3.960 -0.011 0.000 0.225 633 G C -0.594 174.284 174.900 -0.035 0.000 1.120 633 G CA 0.087 45.159 45.100 -0.046 0.000 0.904 633 G HN 0.352 nan 8.290 nan 0.000 0.498 634 D N 0.360 120.738 120.400 -0.036 0.000 2.362 634 D HA 0.072 4.705 4.640 -0.011 0.000 0.228 634 D C -0.016 176.284 176.300 -0.000 0.000 1.326 634 D CA -0.622 53.366 54.000 -0.020 0.000 0.927 634 D CB 0.275 41.054 40.800 -0.035 0.000 1.501 634 D HN 0.151 nan 8.370 nan 0.000 0.519 635 N N 0.950 119.664 118.700 0.024 0.000 2.138 635 N HA -0.062 4.672 4.740 -0.011 0.000 0.271 635 N C 0.298 175.861 175.510 0.088 0.000 1.272 635 N CA 0.455 53.542 53.050 0.062 0.000 0.819 635 N CB 0.812 39.352 38.487 0.089 0.000 1.052 635 N HN 0.162 nan 8.380 nan 0.000 0.479 636 V N 2.179 122.158 119.914 0.109 0.000 2.904 636 V HA 0.063 4.176 4.120 -0.011 0.000 0.305 636 V C 1.664 177.921 176.094 0.273 0.000 1.067 636 V CA -0.736 61.658 62.300 0.157 0.000 1.044 636 V CB 1.140 33.019 31.823 0.093 0.000 1.050 636 V HN 0.704 nan 8.190 nan 0.000 0.475 637 N N 1.773 120.611 118.700 0.230 0.000 2.678 637 N HA -0.038 4.695 4.740 -0.011 0.000 0.223 637 N C 0.713 176.334 175.510 0.184 0.000 1.455 637 N CA 0.683 53.844 53.050 0.186 0.000 0.907 637 N CB -0.161 38.416 38.487 0.150 0.000 1.239 637 N HN 0.922 nan 8.380 nan 0.000 0.497 638 G N -0.271 108.687 108.800 0.263 0.000 4.818 638 G HA2 0.217 4.170 3.960 -0.011 0.000 0.253 638 G HA3 0.217 4.170 3.960 -0.011 0.000 0.253 638 G C -0.746 173.852 174.900 -0.503 0.000 0.986 638 G CA -0.289 44.743 45.100 -0.113 0.000 0.785 638 G HN 0.142 nan 8.290 nan 0.000 0.325 639 F N 0.198 120.143 119.950 -0.009 0.000 2.603 639 F HA 0.646 5.167 4.527 -0.011 0.000 0.317 639 F C -2.196 173.601 175.800 -0.005 0.000 1.066 639 F CA -2.311 55.680 58.000 -0.015 0.000 0.941 639 F CB 1.661 40.653 39.000 -0.014 0.000 1.291 639 F HN -0.183 nan 8.300 nan 0.000 0.472 640 P HA 0.348 nan 4.420 nan 0.000 0.274 640 P C -1.310 175.978 177.300 -0.020 0.000 1.246 640 P CA -0.620 62.593 63.100 0.190 0.000 0.795 640 P CB 0.827 32.599 31.700 0.120 0.000 1.006 641 K N -0.629 119.740 120.400 -0.051 0.000 2.400 641 K HA 0.676 4.989 4.320 -0.011 0.000 0.246 641 K C -1.078 175.499 176.600 -0.039 0.000 0.995 641 K CA -0.636 55.542 56.287 -0.182 0.000 0.840 641 K CB 1.509 33.727 32.500 -0.469 0.000 1.293 641 K HN 0.473 nan 8.250 nan 0.000 0.445 642 T N -0.170 114.361 114.554 -0.039 0.000 2.841 642 T HA 0.586 4.929 4.350 -0.011 0.000 0.285 642 T C -0.868 173.857 174.700 0.041 0.000 0.991 642 T CA -0.886 61.227 62.100 0.021 0.000 0.966 642 T CB 1.119 69.992 68.868 0.008 0.000 0.962 642 T HN 0.243 nan 8.240 nan 0.000 0.438 643 V N 0.417 120.394 119.914 0.105 0.000 2.841 643 V HA 0.831 4.945 4.120 -0.011 0.000 0.310 643 V C 0.115 176.305 176.094 0.160 0.000 1.090 643 V CA -1.129 61.245 62.300 0.122 0.000 0.930 643 V CB 1.723 33.639 31.823 0.156 0.000 1.014 643 V HN 1.077 nan 8.190 nan 0.000 0.425 644 T N 0.297 114.922 114.554 0.119 0.000 2.801 644 T HA 0.629 4.972 4.350 -0.011 0.000 0.306 644 T C -0.398 174.373 174.700 0.118 0.000 1.020 644 T CA -0.527 61.649 62.100 0.126 0.000 0.948 644 T CB 0.886 69.802 68.868 0.080 0.000 0.962 644 T HN 0.567 nan 8.240 nan 0.000 0.465 645 V N 5.963 125.977 119.914 0.168 0.000 2.470 645 V HA 0.291 4.404 4.120 -0.011 0.000 0.276 645 V C 0.783 176.936 176.094 0.099 0.000 1.040 645 V CA -0.505 61.855 62.300 0.099 0.000 1.008 645 V CB 0.046 31.919 31.823 0.083 0.000 0.990 645 V HN 0.967 nan 8.190 nan 0.000 0.477 646 K N 5.887 126.326 120.400 0.065 0.000 2.106 646 K HA 0.679 4.992 4.320 -0.011 0.000 0.246 646 K C -2.893 173.747 176.600 0.066 0.000 0.987 646 K CA -2.134 54.195 56.287 0.070 0.000 0.904 646 K CB 0.798 33.338 32.500 0.068 0.000 1.071 646 K HN 0.255 nan 8.250 nan 0.000 0.453 647 P HA -0.023 nan 4.420 nan 0.000 0.269 647 P C -1.107 176.257 177.300 0.107 0.000 1.215 647 P CA -0.211 62.945 63.100 0.093 0.000 0.780 647 P CB 0.622 32.385 31.700 0.106 0.000 0.898 648 A N 4.105 127.004 122.820 0.132 0.000 2.269 648 A HA 0.463 4.776 4.320 -0.011 0.000 0.302 648 A C -2.163 175.513 177.584 0.153 0.000 1.266 648 A CA -1.711 50.411 52.037 0.142 0.000 0.894 648 A CB -0.508 18.617 19.000 0.209 0.000 1.147 648 A HN 0.384 nan 8.150 nan 0.000 0.537 649 P HA 0.032 nan 4.420 nan 0.000 0.266 649 P C -0.111 177.269 177.300 0.133 0.000 1.195 649 P CA 0.376 63.577 63.100 0.168 0.000 0.768 649 P CB 0.968 32.741 31.700 0.121 0.000 0.838 650 S N 1.531 117.352 115.700 0.201 0.000 2.482 650 S HA 0.543 5.006 4.470 -0.011 0.000 0.303 650 S C 1.030 175.713 174.600 0.138 0.000 1.091 650 S CA -0.349 57.937 58.200 0.142 0.000 1.057 650 S CB 0.979 64.306 63.200 0.211 0.000 1.031 650 S HN 0.424 nan 8.310 nan 0.000 0.485 651 A N 3.102 125.950 122.820 0.047 0.000 2.208 651 A HA 0.184 4.498 4.320 -0.011 0.000 0.209 651 A C 1.681 179.267 177.584 0.003 0.000 1.161 651 A CA 0.469 52.544 52.037 0.062 0.000 0.782 651 A CB -0.258 18.749 19.000 0.011 0.000 0.816 651 A HN 0.786 nan 8.150 nan 0.000 0.477 652 E N -1.028 119.088 120.200 -0.139 0.000 2.460 652 E HA 0.015 4.359 4.350 -0.011 0.000 0.200 652 E C 0.669 177.095 176.600 -0.289 0.000 1.011 652 E CA 0.383 56.625 56.400 -0.264 0.000 0.912 652 E CB 0.064 29.509 29.700 -0.426 0.000 0.953 652 E HN 0.717 nan 8.360 nan 0.000 0.494 653 H N -1.316 117.838 119.070 0.140 0.000 3.017 653 H HA 0.296 4.845 4.556 -0.012 0.000 0.255 653 H C 0.375 175.884 175.328 0.302 0.000 0.990 653 H CA -0.016 56.131 56.048 0.164 0.000 1.205 653 H CB 0.534 30.378 29.762 0.137 0.000 1.460 653 H HN -0.126 nan 8.280 nan 0.000 0.478 654 S N 1.813 117.742 115.700 0.383 0.000 2.584 654 S HA 0.388 4.851 4.470 -0.011 0.000 0.273 654 S C -0.444 174.375 174.600 0.366 0.000 1.311 654 S CA -0.437 57.982 58.200 0.364 0.000 1.034 654 S CB 0.602 63.967 63.200 0.275 0.000 0.939 654 S HN 0.372 nan 8.310 nan 0.000 0.513 655 Y N -1.487 118.890 120.300 0.129 0.000 2.670 655 Y HA 0.839 5.383 4.550 -0.010 0.000 0.334 655 Y C -0.805 175.210 175.900 0.192 0.000 1.185 655 Y CA -1.874 56.294 58.100 0.114 0.000 1.053 655 Y CB 0.659 39.168 38.460 0.082 0.000 1.298 655 Y HN 0.691 nan 8.280 nan 0.000 0.459 656 A N 0.899 123.811 122.820 0.154 0.000 2.401 656 A HA 0.842 5.155 4.320 -0.011 0.000 0.310 656 A C -1.292 176.432 177.584 0.232 0.000 1.075 656 A CA -0.728 51.404 52.037 0.158 0.000 0.746 656 A CB 1.674 20.692 19.000 0.030 0.000 1.277 656 A HN 0.802 nan 8.150 nan 0.000 0.425 657 E N -0.419 119.999 120.200 0.364 0.000 2.356 657 E HA 0.682 5.025 4.350 -0.011 0.000 0.275 657 E C -0.396 176.400 176.600 0.327 0.000 0.904 657 E CA -0.396 56.187 56.400 0.304 0.000 0.757 657 E CB 2.679 32.578 29.700 0.332 0.000 1.232 657 E HN 1.400 nan 8.360 nan 0.000 0.442 658 G N 1.175 110.112 108.800 0.229 0.000 2.358 658 G HA2 -0.019 3.935 3.960 -0.011 0.000 0.301 658 G HA3 -0.019 3.935 3.960 -0.011 0.000 0.301 658 G C -0.097 174.899 174.900 0.160 0.000 1.539 658 G CA -0.684 44.557 45.100 0.235 0.000 0.893 658 G HN 0.379 nan 8.290 nan 0.000 0.636 659 E N 0.281 120.560 120.200 0.131 0.000 2.265 659 E HA -0.083 4.261 4.350 -0.011 0.000 0.196 659 E C 2.388 179.037 176.600 0.082 0.000 0.996 659 E CA 1.289 57.744 56.400 0.090 0.000 0.832 659 E CB -0.180 29.570 29.700 0.083 0.000 0.756 659 E HN 0.708 nan 8.360 nan 0.000 0.491 660 G N 0.142 109.027 108.800 0.142 0.000 2.776 660 G HA2 -0.079 3.874 3.960 -0.011 0.000 0.209 660 G HA3 -0.079 3.874 3.960 -0.011 0.000 0.209 660 G C 1.358 176.384 174.900 0.210 0.000 1.145 660 G CA 0.047 45.256 45.100 0.181 0.000 0.791 660 G HN 0.185 nan 8.290 nan 0.000 0.530 661 L N -0.625 120.634 121.223 0.060 0.000 2.638 661 L HA 0.204 4.537 4.340 -0.011 0.000 0.232 661 L C 2.190 179.051 176.870 -0.015 0.000 1.099 661 L CA -0.124 54.679 54.840 -0.062 0.000 0.883 661 L CB 0.390 42.318 42.059 -0.218 0.000 1.136 661 L HN 0.048 nan 8.230 nan 0.000 0.492 662 V N -0.597 119.322 119.914 0.008 0.000 2.398 662 V HA 0.057 4.170 4.120 -0.011 0.000 0.236 662 V C 0.510 176.590 176.094 -0.023 0.000 1.054 662 V CA 0.826 63.124 62.300 -0.003 0.000 1.060 662 V CB 0.211 32.038 31.823 0.008 0.000 0.707 662 V HN 0.182 nan 8.190 nan 0.000 0.480 663 K N -0.416 119.953 120.400 -0.051 0.000 2.553 663 K HA 0.627 4.940 4.320 -0.011 0.000 0.250 663 K C -1.911 174.553 176.600 -0.227 0.000 0.953 663 K CA -0.183 56.015 56.287 -0.148 0.000 0.800 663 K CB 2.442 34.833 32.500 -0.181 0.000 1.243 663 K HN 0.010 nan 8.250 nan 0.000 0.435 664 V N 4.511 124.240 119.914 -0.309 0.000 2.823 664 V HA 0.584 4.697 4.120 -0.011 0.000 0.312 664 V C -1.055 174.759 176.094 -0.467 0.000 1.072 664 V CA -0.743 61.385 62.300 -0.286 0.000 0.937 664 V CB 1.607 33.329 31.823 -0.168 0.000 1.013 664 V HN 0.602 nan 8.190 nan 0.000 0.430 665 F N 2.058 121.970 119.950 -0.063 0.000 2.470 665 F HA 0.381 4.903 4.527 -0.008 0.000 0.329 665 F C 1.197 176.966 175.800 -0.051 0.000 1.072 665 F CA -0.691 57.285 58.000 -0.040 0.000 0.989 665 F CB 1.249 40.225 39.000 -0.040 0.000 1.193 665 F HN 0.689 nan 8.300 nan 0.000 0.481 666 D N 0.075 120.575 120.400 0.168 0.000 2.349 666 D HA -0.112 4.521 4.640 -0.011 0.000 0.224 666 D C 0.508 176.855 176.300 0.079 0.000 1.029 666 D CA 0.609 54.668 54.000 0.099 0.000 0.879 666 D CB -0.394 40.470 40.800 0.107 0.000 0.906 666 D HN 0.603 nan 8.370 nan 0.000 0.528 667 N N 0.162 118.918 118.700 0.092 0.000 2.197 667 N HA 0.221 4.954 4.740 -0.011 0.000 0.228 667 N C -0.450 175.062 175.510 0.003 0.000 1.212 667 N CA -0.366 52.705 53.050 0.034 0.000 0.883 667 N CB 0.886 39.383 38.487 0.017 0.000 1.107 667 N HN 0.154 nan 8.380 nan 0.000 0.519 668 A N 1.114 123.944 122.820 0.016 0.000 2.572 668 A HA 0.654 4.967 4.320 -0.011 0.000 0.295 668 A C -2.911 174.644 177.584 -0.049 0.000 1.072 668 A CA -1.110 50.915 52.037 -0.019 0.000 0.691 668 A CB 1.408 20.389 19.000 -0.032 0.000 1.291 668 A HN 0.092 nan 8.150 nan 0.000 0.404 669 P HA 0.418 nan 4.420 nan 0.000 0.271 669 P C -0.281 176.908 177.300 -0.185 0.000 1.216 669 P CA 0.273 63.293 63.100 -0.133 0.000 0.776 669 P CB 1.158 32.800 31.700 -0.096 0.000 0.881 670 A N 3.257 125.848 122.820 -0.381 0.000 2.312 670 A HA 0.546 4.859 4.320 -0.011 0.000 0.326 670 A C -0.203 177.185 177.584 -0.325 0.000 1.172 670 A CA -0.477 51.294 52.037 -0.444 0.000 0.821 670 A CB 0.651 19.074 19.000 -0.961 0.000 1.166 670 A HN 0.589 nan 8.150 nan 0.000 0.493 671 E N 0.256 120.395 120.200 -0.103 0.000 2.314 671 E HA 0.626 4.969 4.350 -0.011 0.000 0.272 671 E C -1.267 175.423 176.600 0.150 0.000 0.884 671 E CA -0.374 56.003 56.400 -0.039 0.000 0.753 671 E CB 2.259 31.929 29.700 -0.051 0.000 1.213 671 E HN 0.663 nan 8.360 nan 0.000 0.432 672 F N -1.738 118.234 119.950 0.036 0.000 2.715 672 F HA 0.752 5.274 4.527 -0.008 0.000 0.318 672 F C -0.985 174.802 175.800 -0.021 0.000 1.141 672 F CA -0.833 57.189 58.000 0.036 0.000 0.950 672 F CB 1.405 40.451 39.000 0.077 0.000 1.374 672 F HN 0.167 nan 8.300 nan 0.000 0.477 673 T N 2.402 117.069 114.554 0.187 0.000 2.856 673 T HA 0.626 4.969 4.350 -0.011 0.000 0.283 673 T C -0.346 174.301 174.700 -0.089 0.000 1.008 673 T CA -0.537 61.472 62.100 -0.151 0.000 0.997 673 T CB 1.480 70.106 68.868 -0.403 0.000 0.992 673 T HN 0.548 nan 8.240 nan 0.000 0.454 674 I N 2.317 122.732 120.570 -0.257 0.000 2.440 674 I HA 0.403 4.566 4.170 -0.011 0.000 0.294 674 I C -0.840 174.910 176.117 -0.612 0.000 0.995 674 I CA -0.585 60.530 61.300 -0.308 0.000 1.306 674 I CB 0.774 38.552 38.000 -0.370 0.000 1.407 674 I HN 0.537 nan 8.210 nan 0.000 0.501 675 F N 4.134 123.818 119.950 -0.443 0.000 2.434 675 F HA 0.474 4.995 4.527 -0.010 0.000 0.367 675 F C 0.617 176.195 175.800 -0.371 0.000 1.093 675 F CA -0.625 57.098 58.000 -0.462 0.000 1.085 675 F CB 1.302 39.784 39.000 -0.864 0.000 1.322 675 F HN 0.470 nan 8.300 nan 0.000 0.452 676 A N 3.088 125.875 122.820 -0.055 0.000 2.492 676 A HA 0.589 4.902 4.320 -0.011 0.000 0.254 676 A C -0.358 177.372 177.584 0.243 0.000 1.091 676 A CA -0.182 51.919 52.037 0.108 0.000 0.768 676 A CB 0.265 19.462 19.000 0.329 0.000 1.028 676 A HN 0.521 nan 8.150 nan 0.000 0.498 677 V N 3.652 123.750 119.914 0.308 0.000 2.735 677 V HA 0.351 4.464 4.120 -0.011 0.000 0.310 677 V C -0.294 175.977 176.094 0.294 0.000 1.061 677 V CA -0.629 61.854 62.300 0.306 0.000 0.913 677 V CB 2.084 34.132 31.823 0.375 0.000 1.005 677 V HN 1.111 nan 8.190 nan 0.000 0.428 678 D N 1.897 122.438 120.400 0.235 0.000 2.433 678 D HA 0.148 4.781 4.640 -0.011 0.000 0.255 678 D C 1.032 177.475 176.300 0.239 0.000 1.226 678 D CA -0.161 53.968 54.000 0.215 0.000 1.015 678 D CB 0.701 41.602 40.800 0.169 0.000 1.091 678 D HN 0.376 nan 8.370 nan 0.000 0.527 679 T N -0.843 113.849 114.554 0.230 0.000 2.881 679 T HA -0.106 4.237 4.350 -0.011 0.000 0.270 679 T C 1.378 176.197 174.700 0.199 0.000 1.068 679 T CA 1.147 63.400 62.100 0.254 0.000 1.131 679 T CB -0.195 68.821 68.868 0.247 0.000 0.871 679 T HN 0.380 nan 8.240 nan 0.000 0.479 680 K N 0.046 120.529 120.400 0.137 0.000 2.487 680 K HA 0.223 4.536 4.320 -0.011 0.000 0.192 680 K C 1.330 177.910 176.600 -0.034 0.000 1.027 680 K CA 0.331 56.657 56.287 0.064 0.000 1.054 680 K CB 0.188 32.734 32.500 0.077 0.000 0.824 680 K HN 0.349 nan 8.250 nan 0.000 0.510 681 G N 0.741 109.496 108.800 -0.076 0.000 2.147 681 G HA2 -0.214 3.740 3.960 -0.011 0.000 0.244 681 G HA3 -0.214 3.740 3.960 -0.011 0.000 0.244 681 G C -0.162 174.727 174.900 -0.020 0.000 1.005 681 G CA -0.002 44.997 45.100 -0.169 0.000 0.713 681 G HN 0.115 nan 8.290 nan 0.000 0.515 682 V N 0.775 120.717 119.914 0.047 0.000 2.435 682 V HA 0.767 4.881 4.120 -0.011 0.000 0.290 682 V C 1.014 177.179 176.094 0.118 0.000 1.030 682 V CA -0.455 61.887 62.300 0.070 0.000 0.881 682 V CB 1.588 33.449 31.823 0.064 0.000 0.983 682 V HN 1.220 nan 8.190 nan 0.000 0.445 683 A N 6.066 128.964 122.820 0.129 0.000 2.548 683 A HA 0.229 4.542 4.320 -0.011 0.000 0.247 683 A C 0.733 178.409 177.584 0.153 0.000 1.067 683 A CA 0.032 52.172 52.037 0.170 0.000 0.757 683 A CB -0.108 18.993 19.000 0.168 0.000 0.996 683 A HN 0.750 nan 8.150 nan 0.000 0.504 684 R N 1.655 122.263 120.500 0.180 0.000 2.811 684 R HA 0.103 4.437 4.340 -0.011 0.000 0.265 684 R C 0.928 177.305 176.300 0.128 0.000 1.026 684 R CA 0.551 56.750 56.100 0.166 0.000 1.142 684 R CB 0.287 30.717 30.300 0.216 0.000 1.027 684 R HN 0.857 nan 8.270 nan 0.000 0.465 685 T N 0.357 114.973 114.554 0.104 0.000 3.004 685 T HA -0.020 4.323 4.350 -0.011 0.000 0.243 685 T C -0.065 174.663 174.700 0.047 0.000 1.020 685 T CA 0.884 63.027 62.100 0.071 0.000 1.145 685 T CB 0.176 69.081 68.868 0.062 0.000 0.876 685 T HN 0.743 nan 8.240 nan 0.000 0.449 686 D N -0.619 119.812 120.400 0.053 0.000 2.585 686 D HA 0.599 5.232 4.640 -0.011 0.000 0.254 686 D C 0.422 176.749 176.300 0.046 0.000 1.067 686 D CA -0.807 53.206 54.000 0.022 0.000 1.090 686 D CB 0.667 41.481 40.800 0.023 0.000 1.408 686 D HN 0.170 nan 8.370 nan 0.000 0.554 687 G N -2.425 106.378 108.800 0.005 0.000 2.773 687 G HA2 0.484 4.437 3.960 -0.011 0.000 0.186 687 G HA3 0.484 4.437 3.960 -0.011 0.000 0.186 687 G C 0.758 175.752 174.900 0.156 0.000 1.411 687 G CA -0.512 44.623 45.100 0.057 0.000 1.054 687 G HN 1.532 nan 8.290 nan 0.000 0.579 688 G N -0.979 107.940 108.800 0.199 0.000 2.136 688 G HA2 -0.179 3.774 3.960 -0.011 0.000 0.242 688 G HA3 -0.179 3.774 3.960 -0.011 0.000 0.242 688 G C -0.258 174.745 174.900 0.172 0.000 0.989 688 G CA 0.420 45.615 45.100 0.158 0.000 0.682 688 G HN 0.630 nan 8.290 nan 0.000 0.522 689 D N 0.654 121.234 120.400 0.300 0.000 2.210 689 D HA 0.511 5.144 4.640 -0.011 0.000 0.249 689 D C -1.946 174.349 176.300 -0.008 0.000 1.078 689 D CA -1.638 52.441 54.000 0.131 0.000 0.875 689 D CB 1.667 42.624 40.800 0.260 0.000 1.175 689 D HN 0.085 nan 8.370 nan 0.000 0.440 690 P HA 0.240 nan 4.420 nan 0.000 0.208 690 P C -0.673 176.452 177.300 -0.293 0.000 1.837 690 P CA -0.470 62.527 63.100 -0.171 0.000 0.953 690 P CB -0.614 31.009 31.700 -0.128 0.000 1.870 691 F N 0.668 120.481 119.950 -0.228 0.000 2.471 691 F HA 0.246 4.766 4.527 -0.010 0.000 0.353 691 F C 1.382 177.088 175.800 -0.157 0.000 1.113 691 F CA 0.324 58.186 58.000 -0.230 0.000 1.262 691 F CB 0.854 39.619 39.000 -0.392 0.000 1.146 691 F HN 0.055 nan 8.300 nan 0.000 0.578 692 E N 0.916 121.167 120.200 0.086 0.000 2.359 692 E HA 0.732 5.075 4.350 -0.011 0.000 0.266 692 E C -1.511 175.126 176.600 0.061 0.000 0.920 692 E CA -1.081 55.345 56.400 0.043 0.000 0.788 692 E CB 2.928 32.635 29.700 0.011 0.000 1.279 692 E HN 0.256 nan 8.360 nan 0.000 0.438 693 V N 0.954 120.893 119.914 0.042 0.000 2.532 693 V HA 0.523 4.636 4.120 -0.011 0.000 0.294 693 V C -0.978 175.126 176.094 0.018 0.000 1.036 693 V CA -0.801 61.528 62.300 0.049 0.000 0.876 693 V CB 1.443 33.304 31.823 0.063 0.000 1.012 693 V HN 0.735 nan 8.190 nan 0.000 0.432 694 A N 6.653 129.478 122.820 0.008 0.000 2.273 694 A HA 0.907 5.220 4.320 -0.011 0.000 0.315 694 A C -0.672 176.896 177.584 -0.027 0.000 1.256 694 A CA -0.375 51.658 52.037 -0.007 0.000 0.851 694 A CB 0.454 19.452 19.000 -0.003 0.000 1.172 694 A HN 0.785 nan 8.150 nan 0.000 0.508 695 I N 3.016 123.561 120.570 -0.042 0.000 2.433 695 I HA 0.310 4.473 4.170 -0.011 0.000 0.292 695 I C -0.639 175.482 176.117 0.006 0.000 1.001 695 I CA -0.766 60.498 61.300 -0.059 0.000 1.119 695 I CB 1.889 39.770 38.000 -0.198 0.000 1.289 695 I HN 0.559 nan 8.210 nan 0.000 0.438 696 N N 4.026 122.739 118.700 0.022 0.000 2.362 696 N HA 0.515 5.249 4.740 -0.011 0.000 0.298 696 N C -0.048 175.473 175.510 0.017 0.000 1.048 696 N CA -0.275 52.787 53.050 0.019 0.000 0.858 696 N CB 2.542 41.019 38.487 -0.016 0.000 1.218 696 N HN 0.797 nan 8.380 nan 0.000 0.488 697 G N 0.738 109.523 108.800 -0.024 0.000 2.736 697 G HA2 0.393 4.346 3.960 -0.011 0.000 0.229 697 G HA3 0.393 4.346 3.960 -0.011 0.000 0.229 697 G C -1.783 172.909 174.900 -0.348 0.000 1.380 697 G CA -0.707 44.227 45.100 -0.276 0.000 1.040 697 G HN 0.278 nan 8.290 nan 0.000 0.568 698 P HA 0.137 nan 4.420 nan 0.000 0.222 698 P C 0.349 177.573 177.300 -0.127 0.000 1.157 698 P CA 0.710 63.653 63.100 -0.263 0.000 0.816 698 P CB 0.530 32.081 31.700 -0.249 0.000 0.813 699 D N -0.240 120.114 120.400 -0.077 0.000 2.894 699 D HA 0.208 4.841 4.640 -0.011 0.000 0.248 699 D C 0.904 177.181 176.300 -0.037 0.000 1.291 699 D CA 0.068 54.040 54.000 -0.048 0.000 0.840 699 D CB -0.434 40.349 40.800 -0.028 0.000 1.044 699 D HN 0.082 nan 8.370 nan 0.000 0.484 700 G N 1.736 110.506 108.800 -0.050 0.000 2.203 700 G HA2 -0.314 3.639 3.960 -0.011 0.000 0.263 700 G HA3 -0.314 3.639 3.960 -0.011 0.000 0.263 700 G C 0.450 175.340 174.900 -0.017 0.000 1.012 700 G CA 0.425 45.505 45.100 -0.035 0.000 0.749 700 G HN 0.439 nan 8.290 nan 0.000 0.512 701 L N -0.273 120.942 121.223 -0.013 0.000 2.492 701 L HA 0.619 4.952 4.340 -0.011 0.000 0.280 701 L C 0.538 177.424 176.870 0.028 0.000 1.240 701 L CA 0.074 54.923 54.840 0.015 0.000 0.831 701 L CB 1.263 43.340 42.059 0.030 0.000 1.100 701 L HN 0.484 nan 8.230 nan 0.000 0.505 702 V N 5.471 125.411 119.914 0.044 0.000 2.444 702 V HA 0.544 4.657 4.120 -0.011 0.000 0.294 702 V C -0.842 175.294 176.094 0.070 0.000 1.022 702 V CA -0.494 61.834 62.300 0.046 0.000 0.850 702 V CB 1.823 33.663 31.823 0.028 0.000 0.992 702 V HN 0.643 nan 8.190 nan 0.000 0.426 703 V N 6.495 126.458 119.914 0.080 0.000 2.370 703 V HA 0.486 4.600 4.120 -0.011 0.000 0.283 703 V C -0.491 175.634 176.094 0.051 0.000 1.023 703 V CA -0.872 61.483 62.300 0.092 0.000 0.857 703 V CB 1.640 33.546 31.823 0.139 0.000 0.985 703 V HN 0.866 nan 8.190 nan 0.000 0.443 704 D N 3.885 124.318 120.400 0.055 0.000 2.351 704 D HA 0.512 5.146 4.640 -0.011 0.000 0.251 704 D C 0.246 176.580 176.300 0.057 0.000 1.137 704 D CA 0.120 54.145 54.000 0.041 0.000 0.879 704 D CB 1.725 42.547 40.800 0.036 0.000 1.181 704 D HN 0.704 nan 8.370 nan 0.000 0.448 705 A N 2.108 124.951 122.820 0.038 0.000 2.312 705 A HA 0.508 4.821 4.320 -0.011 0.000 0.328 705 A C 0.005 177.604 177.584 0.026 0.000 1.158 705 A CA -0.795 51.275 52.037 0.054 0.000 0.821 705 A CB 0.925 19.936 19.000 0.018 0.000 1.170 705 A HN 0.371 nan 8.150 nan 0.000 0.490 706 K N 1.893 122.303 120.400 0.016 0.000 2.367 706 K HA 0.525 4.838 4.320 -0.011 0.000 0.263 706 K C -1.387 175.193 176.600 -0.034 0.000 1.000 706 K CA -0.186 56.098 56.287 -0.005 0.000 0.891 706 K CB 0.926 33.424 32.500 -0.004 0.000 1.117 706 K HN 0.377 nan 8.250 nan 0.000 0.443 707 V N 4.167 124.070 119.914 -0.018 0.000 2.439 707 V HA 0.401 4.514 4.120 -0.011 0.000 0.282 707 V C -0.098 176.007 176.094 0.018 0.000 1.039 707 V CA -0.596 61.695 62.300 -0.014 0.000 0.913 707 V CB 1.433 33.267 31.823 0.019 0.000 0.983 707 V HN 0.885 nan 8.190 nan 0.000 0.460 708 T N 2.870 117.428 114.554 0.006 0.000 2.918 708 T HA 0.373 4.716 4.350 -0.011 0.000 0.286 708 T C -0.662 174.044 174.700 0.010 0.000 1.026 708 T CA -0.429 61.669 62.100 -0.003 0.000 1.031 708 T CB 1.700 70.538 68.868 -0.051 0.000 1.046 708 T HN 0.792 nan 8.240 nan 0.000 0.479 709 D N 2.044 122.412 120.400 -0.054 0.000 2.473 709 D HA 0.157 4.791 4.640 -0.011 0.000 0.226 709 D C -0.271 175.853 176.300 -0.294 0.000 1.089 709 D CA -0.520 53.322 54.000 -0.263 0.000 0.883 709 D CB 0.072 40.780 40.800 -0.153 0.000 1.029 709 D HN 0.224 nan 8.370 nan 0.000 0.517 710 N N 3.190 121.671 118.700 -0.365 0.000 2.447 710 N HA -0.018 4.715 4.740 -0.011 0.000 0.263 710 N C 0.063 175.391 175.510 -0.303 0.000 1.226 710 N CA 0.187 53.073 53.050 -0.274 0.000 0.906 710 N CB 0.554 38.886 38.487 -0.258 0.000 1.060 710 N HN 0.448 nan 8.380 nan 0.000 0.468 711 N N 1.748 120.338 118.700 -0.183 0.000 2.652 711 N HA -0.025 4.708 4.740 -0.011 0.000 0.259 711 N C 0.020 175.467 175.510 -0.104 0.000 1.240 711 N CA 0.214 53.179 53.050 -0.141 0.000 0.951 711 N CB 0.152 38.586 38.487 -0.088 0.000 1.281 711 N HN 0.620 nan 8.380 nan 0.000 0.507 712 D N -2.755 117.563 120.400 -0.137 0.000 2.530 712 D HA 0.111 4.745 4.640 -0.011 0.000 0.253 712 D C 1.031 177.299 176.300 -0.052 0.000 1.338 712 D CA 0.025 53.980 54.000 -0.074 0.000 0.806 712 D CB 0.342 41.112 40.800 -0.050 0.000 1.160 712 D HN 0.186 nan 8.370 nan 0.000 0.514 713 G N 0.966 109.705 108.800 -0.101 0.000 2.195 713 G HA2 -0.218 3.735 3.960 -0.011 0.000 0.224 713 G HA3 -0.218 3.735 3.960 -0.011 0.000 0.224 713 G C 0.392 175.290 174.900 -0.004 0.000 0.990 713 G CA 0.329 45.442 45.100 0.023 0.000 0.639 713 G HN 0.791 nan 8.290 nan 0.000 0.514 714 T N -1.745 112.681 114.554 -0.213 0.000 2.932 714 T HA 0.758 5.102 4.350 -0.011 0.000 0.289 714 T C -1.001 173.436 174.700 -0.439 0.000 1.039 714 T CA -0.942 60.992 62.100 -0.278 0.000 1.024 714 T CB 2.538 71.168 68.868 -0.398 0.000 1.090 714 T HN 0.604 nan 8.240 nan 0.000 0.496 715 Y N -0.488 119.606 120.300 -0.342 0.000 2.332 715 Y HA 0.593 5.136 4.550 -0.012 0.000 0.325 715 Y C 0.598 176.321 175.900 -0.296 0.000 1.054 715 Y CA -1.113 56.837 58.100 -0.249 0.000 1.119 715 Y CB 1.752 40.094 38.460 -0.198 0.000 1.168 715 Y HN 1.164 nan 8.280 nan 0.000 0.439 716 G N 1.734 110.452 108.800 -0.136 0.000 2.432 716 G HA2 0.511 4.464 3.960 -0.011 0.000 0.257 716 G HA3 0.511 4.464 3.960 -0.011 0.000 0.257 716 G C -0.990 173.772 174.900 -0.230 0.000 1.238 716 G CA -0.325 44.658 45.100 -0.194 0.000 0.838 716 G HN 0.415 nan 8.290 nan 0.000 0.547 717 V N 1.577 121.255 119.914 -0.392 0.000 2.789 717 V HA 0.633 4.746 4.120 -0.011 0.000 0.311 717 V C -0.306 175.592 176.094 -0.327 0.000 1.073 717 V CA -0.644 61.378 62.300 -0.462 0.000 0.921 717 V CB 1.917 33.132 31.823 -1.013 0.000 1.009 717 V HN 0.652 nan 8.190 nan 0.000 0.426 718 V N 4.046 123.875 119.914 -0.143 0.000 2.925 718 V HA 0.759 4.872 4.120 -0.011 0.000 0.311 718 V C -1.097 175.054 176.094 0.097 0.000 1.104 718 V CA -0.776 61.486 62.300 -0.065 0.000 0.954 718 V CB 1.790 33.571 31.823 -0.070 0.000 1.022 718 V HN 0.995 nan 8.190 nan 0.000 0.427 719 Y N -0.454 119.811 120.300 -0.057 0.000 2.670 719 Y HA 0.764 5.310 4.550 -0.007 0.000 0.334 719 Y C -1.530 174.341 175.900 -0.048 0.000 1.185 719 Y CA -1.311 56.766 58.100 -0.038 0.000 1.053 719 Y CB 1.552 40.004 38.460 -0.014 0.000 1.298 719 Y HN 0.490 nan 8.280 nan 0.000 0.459 720 D N 1.494 121.960 120.400 0.110 0.000 2.425 720 D HA 0.483 5.116 4.640 -0.011 0.000 0.240 720 D C -0.953 175.362 176.300 0.026 0.000 1.080 720 D CA -0.325 53.671 54.000 -0.007 0.000 0.836 720 D CB 1.918 42.733 40.800 0.026 0.000 1.125 720 D HN 0.847 nan 8.370 nan 0.000 0.525 721 A N 4.265 126.993 122.820 -0.153 0.000 3.095 721 A HA 0.324 4.637 4.320 -0.011 0.000 0.301 721 A C -1.363 176.200 177.584 -0.035 0.000 1.432 721 A CA -1.044 50.782 52.037 -0.352 0.000 1.140 721 A CB 0.314 18.726 19.000 -0.980 0.000 1.174 721 A HN 0.283 nan 8.150 nan 0.000 0.546 722 P HA -0.038 nan 4.420 nan 0.000 0.222 722 P C 0.299 177.679 177.300 0.132 0.000 1.147 722 P CA 1.012 64.170 63.100 0.097 0.000 0.790 722 P CB 0.206 31.959 31.700 0.089 0.000 0.780 723 V N 1.181 121.226 119.914 0.220 0.000 2.769 723 V HA 0.157 4.270 4.120 -0.011 0.000 0.312 723 V C 0.707 176.947 176.094 0.242 0.000 1.061 723 V CA -1.156 61.252 62.300 0.180 0.000 0.931 723 V CB 2.016 33.916 31.823 0.128 0.000 1.010 723 V HN 0.068 nan 8.190 nan 0.000 0.433 724 E N 2.723 123.015 120.200 0.154 0.000 2.447 724 E HA 0.476 4.820 4.350 -0.011 0.000 0.259 724 E C 0.477 177.136 176.600 0.098 0.000 1.196 724 E CA 0.368 56.852 56.400 0.141 0.000 0.995 724 E CB 0.425 30.173 29.700 0.080 0.000 0.974 724 E HN 1.210 nan 8.360 nan 0.000 0.465 725 G N 0.837 109.677 108.800 0.067 0.000 2.297 725 G HA2 -0.125 3.829 3.960 -0.011 0.000 0.209 725 G HA3 -0.125 3.829 3.960 -0.011 0.000 0.209 725 G C -1.344 173.531 174.900 -0.043 0.000 1.267 725 G CA -0.266 44.812 45.100 -0.036 0.000 1.127 725 G HN 0.861 nan 8.290 nan 0.000 0.498 726 N N -1.268 117.315 118.700 -0.194 0.000 2.292 726 N HA 0.760 5.493 4.740 -0.011 0.000 0.303 726 N C -1.660 173.620 175.510 -0.383 0.000 1.140 726 N CA -0.712 52.261 53.050 -0.128 0.000 0.788 726 N CB 1.510 39.953 38.487 -0.074 0.000 1.361 726 N HN 0.585 nan 8.380 nan 0.000 0.489 727 Y N 0.890 121.196 120.300 0.010 0.000 2.322 727 Y HA 0.293 4.838 4.550 -0.008 0.000 0.324 727 Y C -0.259 175.623 175.900 -0.030 0.000 1.027 727 Y CA -0.899 57.203 58.100 0.004 0.000 1.179 727 Y CB 1.312 39.806 38.460 0.056 0.000 1.136 727 Y HN 0.523 nan 8.280 nan 0.000 0.449 728 N N 3.740 122.469 118.700 0.049 0.000 2.402 728 N HA 0.182 4.916 4.740 -0.011 0.000 0.252 728 N C -1.262 174.242 175.510 -0.011 0.000 1.118 728 N CA 0.077 53.132 53.050 0.008 0.000 0.945 728 N CB 0.741 39.219 38.487 -0.016 0.000 1.147 728 N HN 0.350 nan 8.380 nan 0.000 0.495 729 V N 3.863 123.757 119.914 -0.034 0.000 2.383 729 V HA 0.217 4.331 4.120 -0.011 0.000 0.275 729 V C 0.176 176.234 176.094 -0.059 0.000 1.036 729 V CA -0.761 61.490 62.300 -0.081 0.000 0.889 729 V CB 0.952 32.692 31.823 -0.139 0.000 0.985 729 V HN 0.626 nan 8.190 nan 0.000 0.459 730 N N 4.390 123.070 118.700 -0.035 0.000 2.461 730 N HA 0.473 5.206 4.740 -0.011 0.000 0.284 730 N C -1.256 174.265 175.510 0.018 0.000 1.049 730 N CA -0.285 52.757 53.050 -0.012 0.000 0.889 730 N CB 2.084 40.566 38.487 -0.009 0.000 1.365 730 N HN 0.322 nan 8.380 nan 0.000 0.499 731 V N 2.607 122.543 119.914 0.036 0.000 2.435 731 V HA 0.620 4.733 4.120 -0.011 0.000 0.290 731 V C 0.226 176.374 176.094 0.090 0.000 1.030 731 V CA -0.471 61.880 62.300 0.085 0.000 0.881 731 V CB 1.372 33.259 31.823 0.108 0.000 0.983 731 V HN 0.848 nan 8.190 nan 0.000 0.445 732 T N 2.594 117.206 114.554 0.097 0.000 2.916 732 T HA 0.774 5.117 4.350 -0.011 0.000 0.292 732 T C -0.970 173.757 174.700 0.045 0.000 1.055 732 T CA -0.774 61.364 62.100 0.064 0.000 1.009 732 T CB 2.041 70.918 68.868 0.015 0.000 1.118 732 T HN 0.433 nan 8.240 nan 0.000 0.497 733 L N 2.112 123.307 121.223 -0.046 0.000 2.442 733 L HA 0.561 4.894 4.340 -0.011 0.000 0.261 733 L C 0.390 177.152 176.870 -0.180 0.000 1.000 733 L CA -0.111 54.583 54.840 -0.243 0.000 0.882 733 L CB 0.295 42.068 42.059 -0.476 0.000 1.207 733 L HN 0.846 nan 8.230 nan 0.000 0.443 734 R N 3.872 124.281 120.500 -0.151 0.000 3.422 734 R HA -0.211 4.123 4.340 -0.011 0.000 0.267 734 R C 1.004 177.260 176.300 -0.072 0.000 1.074 734 R CA 0.771 56.808 56.100 -0.104 0.000 0.718 734 R CB -1.953 28.281 30.300 -0.111 0.000 1.157 734 R HN 1.259 nan 8.270 nan 0.000 0.440 735 G N -1.334 107.430 108.800 -0.059 0.000 2.213 735 G HA2 -0.276 3.677 3.960 -0.011 0.000 0.236 735 G HA3 -0.276 3.677 3.960 -0.011 0.000 0.236 735 G C -0.182 174.700 174.900 -0.030 0.000 0.991 735 G CA 0.052 45.129 45.100 -0.038 0.000 0.629 735 G HN 0.367 nan 8.290 nan 0.000 0.517 736 N N 2.152 120.830 118.700 -0.035 0.000 2.426 736 N HA 0.505 5.239 4.740 -0.011 0.000 0.275 736 N C -2.951 172.558 175.510 -0.003 0.000 1.019 736 N CA -1.382 51.654 53.050 -0.024 0.000 0.941 736 N CB 1.563 40.031 38.487 -0.033 0.000 1.123 736 N HN 0.072 nan 8.380 nan 0.000 0.486 737 P HA 0.072 nan 4.420 nan 0.000 0.267 737 P C 0.519 177.841 177.300 0.036 0.000 1.205 737 P CA -0.155 62.958 63.100 0.021 0.000 0.765 737 P CB 0.430 32.134 31.700 0.008 0.000 0.828 738 I N -0.032 120.583 120.570 0.075 0.000 3.437 738 I HA 0.206 4.369 4.170 -0.011 0.000 0.274 738 I C 0.680 176.839 176.117 0.071 0.000 1.215 738 I CA -0.842 60.519 61.300 0.102 0.000 1.215 738 I CB 0.345 38.450 38.000 0.175 0.000 1.441 738 I HN 0.169 nan 8.210 nan 0.000 0.677 739 K N 2.304 122.759 120.400 0.092 0.000 2.489 739 K HA -0.048 4.265 4.320 -0.011 0.000 0.278 739 K C 0.003 176.641 176.600 0.062 0.000 1.000 739 K CA 0.238 56.568 56.287 0.071 0.000 1.012 739 K CB 0.086 32.650 32.500 0.106 0.000 0.903 739 K HN 0.885 nan 8.250 nan 0.000 0.485 740 N N 1.738 120.457 118.700 0.032 0.000 2.725 740 N HA -0.173 4.560 4.740 -0.011 0.000 0.249 740 N C -1.090 174.420 175.510 0.001 0.000 1.103 740 N CA 1.123 54.182 53.050 0.015 0.000 0.707 740 N CB -0.592 37.907 38.487 0.021 0.000 1.043 740 N HN 0.496 nan 8.380 nan 0.000 0.553 741 M N 0.058 119.661 119.600 0.004 0.000 2.535 741 M HA 0.499 4.973 4.480 -0.011 0.000 0.314 741 M C -1.965 174.330 176.300 -0.008 0.000 1.153 741 M CA -1.799 53.497 55.300 -0.008 0.000 0.924 741 M CB 1.314 33.914 32.600 -0.000 0.000 1.710 741 M HN -0.173 nan 8.290 nan 0.000 0.451 742 P HA 0.598 nan 4.420 nan 0.000 0.279 742 P C -1.242 176.041 177.300 -0.029 0.000 1.276 742 P CA -0.547 62.539 63.100 -0.023 0.000 0.801 742 P CB 1.420 33.107 31.700 -0.020 0.000 1.127 743 I N -0.396 120.150 120.570 -0.040 0.000 2.545 743 I HA 0.320 4.483 4.170 -0.011 0.000 0.292 743 I C -0.975 175.128 176.117 -0.023 0.000 1.040 743 I CA -0.696 60.581 61.300 -0.039 0.000 1.068 743 I CB 1.833 39.793 38.000 -0.067 0.000 1.251 743 I HN 0.116 nan 8.210 nan 0.000 0.424 744 D N 6.922 127.316 120.400 -0.011 0.000 2.249 744 D HA 0.334 4.967 4.640 -0.011 0.000 0.246 744 D C -0.884 175.431 176.300 0.025 0.000 1.114 744 D CA 0.011 54.016 54.000 0.008 0.000 0.854 744 D CB 2.216 43.016 40.800 -0.000 0.000 1.132 744 D HN 0.171 nan 8.370 nan 0.000 0.461 745 V N 3.115 123.071 119.914 0.071 0.000 2.448 745 V HA 0.191 4.304 4.120 -0.011 0.000 0.295 745 V C 0.294 176.468 176.094 0.133 0.000 1.025 745 V CA -0.896 61.458 62.300 0.090 0.000 0.859 745 V CB 2.146 34.043 31.823 0.124 0.000 0.988 745 V HN 0.328 nan 8.190 nan 0.000 0.431 746 K N 3.621 124.062 120.400 0.068 0.000 2.316 746 K HA 0.378 4.692 4.320 -0.011 0.000 0.289 746 K C -0.395 176.233 176.600 0.047 0.000 1.070 746 K CA -0.281 56.044 56.287 0.063 0.000 0.928 746 K CB 0.643 33.148 32.500 0.007 0.000 1.039 746 K HN 0.852 nan 8.250 nan 0.000 0.480 747 C N 5.819 125.204 119.300 0.141 0.000 2.350 747 C HA 0.613 5.066 4.460 -0.011 0.000 0.348 747 C C -0.125 174.879 174.990 0.023 0.000 1.260 747 C CA -0.746 58.306 59.018 0.056 0.000 1.966 747 C CB -0.443 27.403 27.740 0.176 0.000 2.380 747 C HN 0.891 nan 8.230 nan 0.000 0.535 748 I N 2.835 123.354 120.570 -0.085 0.000 2.910 748 I HA 0.399 4.562 4.170 -0.011 0.000 0.310 748 I C 0.157 176.314 176.117 0.066 0.000 1.043 748 I CA -0.271 61.008 61.300 -0.035 0.000 1.053 748 I CB 1.619 39.551 38.000 -0.113 0.000 1.242 748 I HN 0.708 nan 8.210 nan 0.000 0.452 749 E N 1.990 122.248 120.200 0.098 0.000 2.366 749 E HA 0.294 4.637 4.350 -0.011 0.000 0.266 749 E C -0.349 176.385 176.600 0.224 0.000 1.015 749 E CA -0.217 56.260 56.400 0.129 0.000 0.906 749 E CB 0.652 30.403 29.700 0.084 0.000 0.979 749 E HN 0.742 nan 8.360 nan 0.000 0.443 750 G N 2.549 111.490 108.800 0.235 0.000 2.377 750 G HA2 0.484 4.438 3.960 -0.011 0.000 0.299 750 G HA3 0.484 4.438 3.960 -0.011 0.000 0.299 750 G C -0.550 174.365 174.900 0.024 0.000 1.150 750 G CA -0.311 44.912 45.100 0.206 0.000 0.847 750 G HN 0.640 nan 8.290 nan 0.000 0.501 751 A N 1.727 124.512 122.820 -0.058 0.000 2.388 751 A HA 0.446 4.759 4.320 -0.011 0.000 0.257 751 A C 0.469 177.986 177.584 -0.111 0.000 1.095 751 A CA -0.498 51.494 52.037 -0.076 0.000 0.791 751 A CB 0.458 19.405 19.000 -0.088 0.000 1.029 751 A HN 0.654 nan 8.150 nan 0.000 0.489 752 N N 1.985 120.635 118.700 -0.082 0.000 2.955 752 N HA 0.283 5.016 4.740 -0.011 0.000 0.242 752 N C 1.195 176.654 175.510 -0.086 0.000 1.123 752 N CA 0.284 53.285 53.050 -0.080 0.000 0.949 752 N CB 0.428 38.883 38.487 -0.052 0.000 1.214 752 N HN 0.592 nan 8.380 nan 0.000 0.504 753 G N 2.297 111.035 108.800 -0.104 0.000 2.574 753 G HA2 -0.380 3.573 3.960 -0.011 0.000 0.220 753 G HA3 -0.380 3.573 3.960 -0.011 0.000 0.220 753 G C 1.041 175.886 174.900 -0.092 0.000 1.173 753 G CA 1.309 46.346 45.100 -0.106 0.000 0.772 753 G HN 0.772 nan 8.290 nan 0.000 0.585 754 E N 0.050 120.207 120.200 -0.071 0.000 2.209 754 E HA -0.162 4.182 4.350 -0.011 0.000 0.196 754 E C 1.138 177.708 176.600 -0.050 0.000 0.993 754 E CA 1.532 57.900 56.400 -0.053 0.000 0.819 754 E CB -0.237 29.440 29.700 -0.039 0.000 0.745 754 E HN 0.333 nan 8.360 nan 0.000 0.477 755 D N 0.100 120.467 120.400 -0.055 0.000 2.349 755 D HA 0.183 4.816 4.640 -0.011 0.000 0.214 755 D C -0.373 175.889 176.300 -0.063 0.000 1.063 755 D CA 0.065 54.037 54.000 -0.047 0.000 0.847 755 D CB 0.692 41.471 40.800 -0.035 0.000 0.933 755 D HN -0.011 nan 8.370 nan 0.000 0.513 756 S N -0.694 114.949 115.700 -0.095 0.000 2.713 756 S HA 0.748 5.212 4.470 -0.011 0.000 0.283 756 S C 0.211 174.695 174.600 -0.195 0.000 1.161 756 S CA -0.574 57.547 58.200 -0.131 0.000 0.999 756 S CB 1.624 64.736 63.200 -0.148 0.000 1.039 756 S HN 0.259 nan 8.310 nan 0.000 0.548 757 S N -0.162 115.382 115.700 -0.260 0.000 2.724 757 S HA 0.667 5.130 4.470 -0.011 0.000 0.278 757 S C -1.674 172.642 174.600 -0.475 0.000 1.190 757 S CA -0.905 57.064 58.200 -0.384 0.000 0.860 757 S CB 0.060 63.190 63.200 -0.117 0.000 1.206 757 S HN 0.353 nan 8.310 nan 0.000 0.507 758 F N 1.059 120.997 119.950 -0.019 0.000 2.385 758 F HA 0.700 5.221 4.527 -0.010 0.000 0.336 758 F C 1.518 177.276 175.800 -0.071 0.000 1.100 758 F CA 0.219 58.159 58.000 -0.101 0.000 1.116 758 F CB 1.335 40.262 39.000 -0.122 0.000 1.166 758 F HN 0.918 nan 8.300 nan 0.000 0.511 759 G N 0.589 109.413 108.800 0.039 0.000 2.688 759 G HA2 0.240 4.193 3.960 -0.011 0.000 0.214 759 G HA3 0.240 4.193 3.960 -0.011 0.000 0.214 759 G C 0.130 175.036 174.900 0.010 0.000 1.211 759 G CA 0.588 45.697 45.100 0.016 0.000 0.853 759 G HN 0.656 nan 8.290 nan 0.000 0.591 760 S N -1.410 114.221 115.700 -0.115 0.000 2.709 760 S HA 0.836 5.299 4.470 -0.011 0.000 0.302 760 S C -1.405 172.935 174.600 -0.434 0.000 1.127 760 S CA -0.793 57.330 58.200 -0.128 0.000 0.905 760 S CB 2.232 65.384 63.200 -0.079 0.000 1.151 760 S HN 0.103 nan 8.310 nan 0.000 0.510 761 F N -0.315 119.426 119.950 -0.348 0.000 2.654 761 F HA 0.703 5.223 4.527 -0.012 0.000 0.308 761 F C -0.172 175.370 175.800 -0.429 0.000 1.108 761 F CA -0.025 57.682 58.000 -0.489 0.000 0.957 761 F CB 2.536 40.877 39.000 -1.098 0.000 1.309 761 F HN 1.046 nan 8.300 nan 0.000 0.446 762 T N 0.213 114.760 114.554 -0.010 0.000 2.932 762 T HA 0.816 5.159 4.350 -0.011 0.000 0.318 762 T C -1.542 173.250 174.700 0.154 0.000 1.265 762 T CA -0.734 61.356 62.100 -0.017 0.000 1.036 762 T CB 1.797 70.640 68.868 -0.042 0.000 1.209 762 T HN 0.823 nan 8.240 nan 0.000 0.484 763 F N -0.957 119.061 119.950 0.113 0.000 2.654 763 F HA 0.851 5.371 4.527 -0.012 0.000 0.308 763 F C -0.842 175.001 175.800 0.072 0.000 1.108 763 F CA -0.764 57.273 58.000 0.061 0.000 0.957 763 F CB 1.596 40.601 39.000 0.008 0.000 1.309 763 F HN 0.875 nan 8.300 nan 0.000 0.446 764 T N 0.475 115.223 114.554 0.325 0.000 3.031 764 T HA 0.645 4.989 4.350 -0.011 0.000 0.305 764 T C -1.075 173.723 174.700 0.164 0.000 0.985 764 T CA -0.691 61.510 62.100 0.167 0.000 1.008 764 T CB 0.678 69.572 68.868 0.042 0.000 1.005 764 T HN 1.131 nan 8.240 nan 0.000 0.444 765 V N 1.612 121.626 119.914 0.167 0.000 2.509 765 V HA 0.849 4.962 4.120 -0.011 0.000 0.284 765 V C 0.784 176.920 176.094 0.071 0.000 1.047 765 V CA -1.120 61.251 62.300 0.117 0.000 0.952 765 V CB 0.641 32.551 31.823 0.145 0.000 0.988 765 V HN 1.208 nan 8.190 nan 0.000 0.469 766 A N 3.938 126.786 122.820 0.047 0.000 2.527 766 A HA 0.726 5.039 4.320 -0.011 0.000 0.313 766 A C 0.817 178.426 177.584 0.042 0.000 1.410 766 A CA 0.071 52.126 52.037 0.030 0.000 1.060 766 A CB -0.531 18.474 19.000 0.008 0.000 1.137 766 A HN 1.718 nan 8.150 nan 0.000 0.542 767 A N 3.779 126.648 122.820 0.082 0.000 2.540 767 A HA 0.420 4.733 4.320 -0.011 0.000 0.239 767 A C 0.483 178.083 177.584 0.026 0.000 1.061 767 A CA 0.354 52.435 52.037 0.072 0.000 0.758 767 A CB 0.133 19.230 19.000 0.163 0.000 0.991 767 A HN 0.744 nan 8.150 nan 0.000 0.502 768 K N 1.577 121.985 120.400 0.013 0.000 2.318 768 K HA 0.285 4.598 4.320 -0.011 0.000 0.249 768 K C -0.372 176.227 176.600 -0.003 0.000 0.942 768 K CA -0.843 55.443 56.287 -0.003 0.000 0.808 768 K CB 1.760 34.258 32.500 -0.003 0.000 1.189 768 K HN 0.911 nan 8.250 nan 0.000 0.428 769 N N 0.794 119.485 118.700 -0.014 0.000 2.431 769 N HA 0.021 4.754 4.740 -0.011 0.000 0.289 769 N C 0.734 176.243 175.510 -0.003 0.000 1.277 769 N CA -0.221 52.824 53.050 -0.008 0.000 0.972 769 N CB 0.315 38.790 38.487 -0.020 0.000 1.143 769 N HN 0.527 nan 8.380 nan 0.000 0.578 770 K N -0.683 119.718 120.400 0.002 0.000 2.155 770 K HA -0.026 4.287 4.320 -0.011 0.000 0.203 770 K C 0.772 177.372 176.600 0.001 0.000 1.052 770 K CA 1.047 57.336 56.287 0.003 0.000 0.948 770 K CB -0.237 32.267 32.500 0.007 0.000 0.728 770 K HN 0.356 nan 8.250 nan 0.000 0.448 771 K N 0.592 120.990 120.400 -0.003 0.000 2.611 771 K HA 0.061 4.375 4.320 -0.011 0.000 0.193 771 K C 0.851 177.448 176.600 -0.006 0.000 1.026 771 K CA 0.546 56.830 56.287 -0.004 0.000 1.063 771 K CB -0.012 32.485 32.500 -0.006 0.000 0.839 771 K HN 0.560 nan 8.250 nan 0.000 0.505 772 G N 0.677 109.474 108.800 -0.006 0.000 2.212 772 G HA2 -0.340 3.613 3.960 -0.011 0.000 0.266 772 G HA3 -0.340 3.613 3.960 -0.011 0.000 0.266 772 G C 0.006 174.900 174.900 -0.011 0.000 0.978 772 G CA 0.302 45.398 45.100 -0.006 0.000 0.632 772 G HN 0.443 nan 8.290 nan 0.000 0.537 773 E N -0.685 119.505 120.200 -0.016 0.000 2.342 773 E HA 0.543 4.886 4.350 -0.011 0.000 0.257 773 E C 0.340 176.922 176.600 -0.029 0.000 1.150 773 E CA -0.563 55.823 56.400 -0.023 0.000 0.926 773 E CB 1.456 31.138 29.700 -0.029 0.000 1.074 773 E HN 0.075 nan 8.360 nan 0.000 0.449 774 V N 2.023 121.915 119.914 -0.036 0.000 2.607 774 V HA 0.095 4.208 4.120 -0.011 0.000 0.289 774 V C 0.313 176.360 176.094 -0.078 0.000 1.053 774 V CA -0.192 62.081 62.300 -0.044 0.000 0.996 774 V CB 1.358 33.158 31.823 -0.038 0.000 0.995 774 V HN 0.545 nan 8.190 nan 0.000 0.476 775 K N 1.548 121.893 120.400 -0.092 0.000 2.230 775 K HA 0.248 4.561 4.320 -0.011 0.000 0.253 775 K C 0.731 177.205 176.600 -0.212 0.000 1.008 775 K CA 0.525 56.703 56.287 -0.182 0.000 0.910 775 K CB 0.644 33.052 32.500 -0.153 0.000 0.994 775 K HN 0.897 nan 8.250 nan 0.000 0.495 776 T N -1.628 112.704 114.554 -0.371 0.000 3.275 776 T HA 0.215 4.558 4.350 -0.011 0.000 0.298 776 T C -0.638 173.939 174.700 -0.204 0.000 0.988 776 T CA -0.494 61.454 62.100 -0.252 0.000 0.936 776 T CB -0.172 68.592 68.868 -0.174 0.000 1.159 776 T HN 0.571 nan 8.240 nan 0.000 0.519 777 Y N -2.316 117.969 120.300 -0.025 0.000 2.871 777 Y HA 0.847 5.390 4.550 -0.011 0.000 0.331 777 Y C 0.576 176.455 175.900 -0.035 0.000 1.378 777 Y CA -1.605 56.471 58.100 -0.040 0.000 1.079 777 Y CB 0.372 38.819 38.460 -0.022 0.000 1.441 777 Y HN 0.047 nan 8.280 nan 0.000 0.446 778 G N -0.608 108.361 108.800 0.282 0.000 3.182 778 G HA2 0.460 4.413 3.960 -0.011 0.000 0.167 778 G HA3 0.460 4.413 3.960 -0.011 0.000 0.167 778 G C 0.881 175.966 174.900 0.309 0.000 1.537 778 G CA -0.424 44.786 45.100 0.183 0.000 1.046 778 G HN 2.035 nan 8.290 nan 0.000 0.580 779 G N -1.005 107.932 108.800 0.228 0.000 2.308 779 G HA2 -0.214 3.739 3.960 -0.011 0.000 0.221 779 G HA3 -0.214 3.739 3.960 -0.011 0.000 0.221 779 G C 0.172 175.182 174.900 0.184 0.000 1.032 779 G CA 0.466 45.670 45.100 0.174 0.000 0.623 779 G HN 0.659 nan 8.290 nan 0.000 0.506 780 D N 1.330 121.878 120.400 0.247 0.000 2.345 780 D HA 0.333 4.966 4.640 -0.011 0.000 0.247 780 D C 0.469 176.838 176.300 0.116 0.000 1.108 780 D CA -0.020 54.064 54.000 0.140 0.000 0.894 780 D CB 1.348 42.184 40.800 0.060 0.000 1.203 780 D HN 0.344 nan 8.370 nan 0.000 0.430 781 K N 1.728 122.165 120.400 0.062 0.000 2.378 781 K HA 0.076 4.390 4.320 -0.011 0.000 0.288 781 K C -1.048 175.573 176.600 0.035 0.000 1.057 781 K CA -0.151 56.170 56.287 0.056 0.000 0.971 781 K CB 0.159 32.673 32.500 0.023 0.000 0.975 781 K HN 0.247 nan 8.250 nan 0.000 0.475 782 F N 4.525 124.401 119.950 -0.123 0.000 2.460 782 F HA 0.306 4.826 4.527 -0.012 0.000 0.341 782 F C -0.918 174.836 175.800 -0.077 0.000 1.130 782 F CA -0.846 57.032 58.000 -0.204 0.000 0.962 782 F CB 1.251 40.061 39.000 -0.316 0.000 1.171 782 F HN 0.558 nan 8.300 nan 0.000 0.436 783 E N 5.674 125.503 120.200 -0.619 0.000 2.222 783 E HA 0.651 4.995 4.350 -0.011 0.000 0.267 783 E C -2.004 174.247 176.600 -0.582 0.000 0.884 783 E CA -0.813 55.292 56.400 -0.492 0.000 0.764 783 E CB 2.183 31.730 29.700 -0.256 0.000 1.169 783 E HN 0.499 nan 8.360 nan 0.000 0.413 784 V N 2.882 122.537 119.914 -0.433 0.000 2.531 784 V HA 0.436 4.549 4.120 -0.011 0.000 0.301 784 V C -0.540 175.443 176.094 -0.185 0.000 1.034 784 V CA -0.711 61.411 62.300 -0.296 0.000 0.865 784 V CB 1.638 33.301 31.823 -0.267 0.000 0.995 784 V HN 0.603 nan 8.190 nan 0.000 0.424 785 S N 5.352 120.964 115.700 -0.147 0.000 2.647 785 S HA 0.725 5.188 4.470 -0.011 0.000 0.300 785 S C -0.864 173.653 174.600 -0.138 0.000 1.129 785 S CA -0.518 57.603 58.200 -0.131 0.000 1.029 785 S CB 0.740 63.877 63.200 -0.106 0.000 1.007 785 S HN 0.559 nan 8.310 nan 0.000 0.484 786 I N 3.611 124.073 120.570 -0.181 0.000 2.378 786 I HA 0.356 4.519 4.170 -0.011 0.000 0.291 786 I C 0.043 176.052 176.117 -0.179 0.000 0.992 786 I CA -0.493 60.683 61.300 -0.206 0.000 1.154 786 I CB 1.963 39.776 38.000 -0.312 0.000 1.315 786 I HN 0.421 nan 8.210 nan 0.000 0.448 787 T N 4.446 118.943 114.554 -0.096 0.000 2.812 787 T HA 0.770 5.113 4.350 -0.011 0.000 0.282 787 T C -0.061 174.607 174.700 -0.053 0.000 0.990 787 T CA -0.371 61.664 62.100 -0.108 0.000 0.960 787 T CB 1.657 70.465 68.868 -0.100 0.000 0.948 787 T HN 1.030 nan 8.240 nan 0.000 0.438 788 G N 4.148 112.863 108.800 -0.142 0.000 2.320 788 G HA2 0.354 4.307 3.960 -0.011 0.000 0.297 788 G HA3 0.354 4.307 3.960 -0.011 0.000 0.297 788 G C -3.162 171.659 174.900 -0.133 0.000 1.344 788 G CA -0.882 43.949 45.100 -0.448 0.000 0.851 788 G HN 0.352 nan 8.290 nan 0.000 0.567 789 P HA 0.382 nan 4.420 nan 0.000 0.244 789 P C 0.247 177.761 177.300 0.356 0.000 1.723 789 P CA 0.480 63.635 63.100 0.091 0.000 1.110 789 P CB 0.037 31.720 31.700 -0.028 0.000 1.972 790 A N 2.454 125.573 122.820 0.498 0.000 2.354 790 A HA 0.166 4.480 4.320 -0.011 0.000 0.281 790 A C 1.223 179.047 177.584 0.400 0.000 1.174 790 A CA -0.337 51.973 52.037 0.455 0.000 0.828 790 A CB 0.107 19.272 19.000 0.275 0.000 1.099 790 A HN 0.297 nan 8.150 nan 0.000 0.516 791 E N 0.694 121.050 120.200 0.260 0.000 2.318 791 E HA 0.049 4.392 4.350 -0.011 0.000 0.193 791 E C 0.241 176.932 176.600 0.152 0.000 0.998 791 E CA 0.915 57.421 56.400 0.176 0.000 0.859 791 E CB 0.329 30.111 29.700 0.136 0.000 0.812 791 E HN 0.849 nan 8.360 nan 0.000 0.492 792 E N 0.056 120.353 120.200 0.162 0.000 2.388 792 E HA 0.483 4.827 4.350 -0.011 0.000 0.282 792 E C -1.746 174.931 176.600 0.129 0.000 1.026 792 E CA -0.581 55.901 56.400 0.136 0.000 0.820 792 E CB 1.398 31.159 29.700 0.101 0.000 1.226 792 E HN 0.019 nan 8.360 nan 0.000 0.432 793 I N 2.094 122.738 120.570 0.123 0.000 2.763 793 I HA 0.587 4.751 4.170 -0.011 0.000 0.292 793 I C -2.022 174.153 176.117 0.098 0.000 1.610 793 I CA 0.038 61.399 61.300 0.102 0.000 1.002 793 I CB 2.082 40.124 38.000 0.069 0.000 1.416 793 I HN 0.842 nan 8.210 nan 0.000 0.479 794 T N 4.697 119.311 114.554 0.100 0.000 2.956 794 T HA 0.733 5.076 4.350 -0.011 0.000 0.312 794 T C -1.766 173.001 174.700 0.112 0.000 1.151 794 T CA -0.607 61.547 62.100 0.090 0.000 1.024 794 T CB 1.783 70.700 68.868 0.082 0.000 1.140 794 T HN 0.611 nan 8.240 nan 0.000 0.473 795 L N 1.239 122.511 121.223 0.082 0.000 2.376 795 L HA 0.961 5.295 4.340 -0.011 0.000 0.258 795 L C -1.829 175.079 176.870 0.063 0.000 1.013 795 L CA -0.241 54.649 54.840 0.083 0.000 0.822 795 L CB 2.466 44.531 42.059 0.009 0.000 1.388 795 L HN 1.006 nan 8.230 nan 0.000 0.413 796 D N 1.981 122.420 120.400 0.066 0.000 2.738 796 D HA 0.680 5.314 4.640 -0.011 0.000 0.218 796 D C -1.491 174.856 176.300 0.080 0.000 1.345 796 D CA -0.051 53.985 54.000 0.061 0.000 0.943 796 D CB 1.882 42.718 40.800 0.059 0.000 1.514 796 D HN 0.834 nan 8.370 nan 0.000 0.585 797 A N 3.613 126.492 122.820 0.099 0.000 2.260 797 A HA 0.663 4.977 4.320 -0.011 0.000 0.314 797 A C -0.875 176.883 177.584 0.290 0.000 1.257 797 A CA -0.478 51.703 52.037 0.239 0.000 0.871 797 A CB 0.345 19.393 19.000 0.080 0.000 1.166 797 A HN 0.467 nan 8.150 nan 0.000 0.522 798 I N 2.420 123.179 120.570 0.316 0.000 2.465 798 I HA 0.293 4.457 4.170 -0.011 0.000 0.291 798 I C -0.729 175.427 176.117 0.066 0.000 1.014 798 I CA -0.900 60.484 61.300 0.140 0.000 1.093 798 I CB 1.767 39.793 38.000 0.043 0.000 1.267 798 I HN 0.680 nan 8.210 nan 0.000 0.431 799 D N 5.325 125.728 120.400 0.006 0.000 2.396 799 D HA 0.164 4.797 4.640 -0.011 0.000 0.225 799 D C 0.576 176.714 176.300 -0.269 0.000 1.121 799 D CA -0.151 53.674 54.000 -0.292 0.000 0.853 799 D CB 0.560 41.307 40.800 -0.088 0.000 1.043 799 D HN 0.239 nan 8.370 nan 0.000 0.500 800 N N 3.257 121.747 118.700 -0.351 0.000 2.680 800 N HA -0.112 4.621 4.740 -0.011 0.000 0.197 800 N C 0.059 175.454 175.510 -0.191 0.000 1.288 800 N CA 0.253 53.171 53.050 -0.221 0.000 0.924 800 N CB -0.131 38.233 38.487 -0.205 0.000 1.025 800 N HN 0.618 nan 8.380 nan 0.000 0.447 801 Q N -0.042 119.631 119.800 -0.212 0.000 2.372 801 Q HA -0.231 4.102 4.340 -0.011 0.000 0.333 801 Q C -0.749 175.211 176.000 -0.066 0.000 1.285 801 Q CA 1.188 56.923 55.803 -0.114 0.000 0.983 801 Q CB -1.502 27.204 28.738 -0.054 0.000 1.229 801 Q HN 0.699 nan 8.270 nan 0.000 0.442 802 D N -3.540 116.783 120.400 -0.128 0.000 2.672 802 D HA 0.329 4.962 4.640 -0.011 0.000 0.287 802 D C 0.648 176.877 176.300 -0.118 0.000 1.559 802 D CA 0.018 53.971 54.000 -0.079 0.000 0.796 802 D CB 0.525 41.285 40.800 -0.067 0.000 1.181 802 D HN 0.239 nan 8.370 nan 0.000 0.458 803 G N 0.408 109.109 108.800 -0.165 0.000 2.160 803 G HA2 -0.174 3.779 3.960 -0.011 0.000 0.244 803 G HA3 -0.174 3.779 3.960 -0.011 0.000 0.244 803 G C 0.199 175.023 174.900 -0.126 0.000 1.022 803 G CA 0.395 45.425 45.100 -0.117 0.000 0.741 803 G HN 0.980 nan 8.290 nan 0.000 0.508 804 T N -2.272 112.089 114.554 -0.322 0.000 2.893 804 T HA 0.718 5.061 4.350 -0.011 0.000 0.293 804 T C -0.911 173.410 174.700 -0.630 0.000 1.027 804 T CA -0.957 60.980 62.100 -0.271 0.000 0.988 804 T CB 2.430 71.190 68.868 -0.181 0.000 1.043 804 T HN 0.430 nan 8.240 nan 0.000 0.461 805 Y N 0.083 120.171 120.300 -0.352 0.000 2.462 805 Y HA 0.672 5.215 4.550 -0.012 0.000 0.346 805 Y C 0.347 175.990 175.900 -0.429 0.000 0.976 805 Y CA -0.790 56.928 58.100 -0.636 0.000 1.044 805 Y CB 2.914 40.413 38.460 -1.601 0.000 1.230 805 Y HN 0.796 nan 8.280 nan 0.000 0.455 806 T N 1.868 116.337 114.554 -0.141 0.000 2.893 806 T HA 0.774 5.117 4.350 -0.011 0.000 0.293 806 T C -1.003 173.714 174.700 0.028 0.000 1.027 806 T CA -0.823 61.238 62.100 -0.064 0.000 0.988 806 T CB 1.495 70.321 68.868 -0.070 0.000 1.043 806 T HN 0.702 nan 8.240 nan 0.000 0.461 807 A N 1.957 124.618 122.820 -0.265 0.000 2.273 807 A HA 0.817 5.130 4.320 -0.011 0.000 0.315 807 A C -0.149 177.338 177.584 -0.161 0.000 1.256 807 A CA -0.822 51.055 52.037 -0.268 0.000 0.851 807 A CB 0.498 19.069 19.000 -0.715 0.000 1.172 807 A HN 1.050 nan 8.150 nan 0.000 0.508 808 A N 2.839 125.668 122.820 0.016 0.000 2.273 808 A HA 0.745 5.058 4.320 -0.011 0.000 0.315 808 A C -0.771 176.914 177.584 0.168 0.000 1.256 808 A CA -0.472 51.590 52.037 0.040 0.000 0.851 808 A CB 0.116 19.121 19.000 0.008 0.000 1.172 808 A HN 1.545 nan 8.150 nan 0.000 0.508 809 Y N 0.262 120.604 120.300 0.069 0.000 2.524 809 Y HA 0.769 5.312 4.550 -0.011 0.000 0.347 809 Y C -0.227 175.770 175.900 0.161 0.000 1.005 809 Y CA -1.253 56.895 58.100 0.080 0.000 1.025 809 Y CB 1.494 39.975 38.460 0.036 0.000 1.275 809 Y HN 0.496 nan 8.280 nan 0.000 0.460 810 S N 3.816 119.667 115.700 0.252 0.000 2.530 810 S HA 0.703 5.166 4.470 -0.011 0.000 0.322 810 S C -1.229 173.496 174.600 0.208 0.000 1.085 810 S CA -0.648 57.676 58.200 0.207 0.000 1.096 810 S CB 1.179 64.454 63.200 0.125 0.000 0.988 810 S HN 0.869 nan 8.310 nan 0.000 0.466 811 L N 3.592 124.946 121.223 0.218 0.000 2.341 811 L HA 0.721 5.055 4.340 -0.011 0.000 0.278 811 L C -1.411 175.507 176.870 0.080 0.000 1.005 811 L CA -0.819 54.061 54.840 0.066 0.000 0.818 811 L CB 1.843 43.829 42.059 -0.121 0.000 1.259 811 L HN 0.598 nan 8.230 nan 0.000 0.418 812 V N 3.665 123.619 119.914 0.066 0.000 2.443 812 V HA 0.889 5.002 4.120 -0.011 0.000 0.293 812 V C 0.130 176.300 176.094 0.127 0.000 1.021 812 V CA -0.315 62.047 62.300 0.103 0.000 0.848 812 V CB 1.293 33.182 31.823 0.109 0.000 0.998 812 V HN 0.905 nan 8.190 nan 0.000 0.424 813 G N 2.958 111.857 108.800 0.165 0.000 2.623 813 G HA2 0.458 4.412 3.960 -0.011 0.000 0.290 813 G HA3 0.458 4.412 3.960 -0.011 0.000 0.290 813 G C -1.520 173.559 174.900 0.298 0.000 1.437 813 G CA -0.533 44.747 45.100 0.301 0.000 0.798 813 G HN 0.375 nan 8.290 nan 0.000 0.488 814 N N 0.358 119.212 118.700 0.256 0.000 2.804 814 N HA 0.604 5.338 4.740 -0.011 0.000 0.251 814 N C 0.178 175.730 175.510 0.070 0.000 1.250 814 N CA 0.473 53.616 53.050 0.155 0.000 0.820 814 N CB 1.355 39.905 38.487 0.104 0.000 1.156 814 N HN 1.175 nan 8.380 nan 0.000 0.512 815 G N 0.424 109.260 108.800 0.060 0.000 2.435 815 G HA2 0.278 4.231 3.960 -0.011 0.000 0.228 815 G HA3 0.278 4.231 3.960 -0.011 0.000 0.228 815 G C -1.417 173.401 174.900 -0.137 0.000 1.198 815 G CA -0.713 44.321 45.100 -0.109 0.000 0.948 815 G HN 0.237 nan 8.290 nan 0.000 0.487 816 R N -0.702 119.615 120.500 -0.305 0.000 2.532 816 R HA 0.707 5.040 4.340 -0.011 0.000 0.295 816 R C -1.528 174.473 176.300 -0.499 0.000 0.968 816 R CA -0.395 55.565 56.100 -0.233 0.000 0.916 816 R CB 1.733 31.938 30.300 -0.158 0.000 1.124 816 R HN 0.285 nan 8.270 nan 0.000 0.463 817 F N 0.268 120.124 119.950 -0.156 0.000 2.551 817 F HA 0.414 4.933 4.527 -0.012 0.000 0.316 817 F C 0.157 175.785 175.800 -0.286 0.000 1.089 817 F CA -0.550 57.322 58.000 -0.214 0.000 0.915 817 F CB 2.420 41.272 39.000 -0.247 0.000 1.186 817 F HN 0.509 nan 8.300 nan 0.000 0.456 818 S N 0.857 116.503 115.700 -0.091 0.000 2.568 818 S HA 0.847 5.310 4.470 -0.011 0.000 0.293 818 S C -1.053 173.441 174.600 -0.175 0.000 1.089 818 S CA -0.576 57.508 58.200 -0.194 0.000 0.945 818 S CB 2.069 65.189 63.200 -0.132 0.000 1.077 818 S HN 0.497 nan 8.310 nan 0.000 0.485 819 T N 1.733 116.169 114.554 -0.196 0.000 2.881 819 T HA 0.671 5.015 4.350 -0.011 0.000 0.291 819 T C 0.041 174.781 174.700 0.067 0.000 0.990 819 T CA -0.578 61.486 62.100 -0.060 0.000 0.976 819 T CB 1.276 70.162 68.868 0.031 0.000 0.970 819 T HN 1.023 nan 8.240 nan 0.000 0.438 820 G N 1.627 110.437 108.800 0.017 0.000 2.322 820 G HA2 0.568 4.522 3.960 -0.011 0.000 0.309 820 G HA3 0.568 4.522 3.960 -0.011 0.000 0.309 820 G C -0.773 174.073 174.900 -0.090 0.000 1.121 820 G CA -0.435 44.665 45.100 0.001 0.000 0.886 820 G HN 0.654 nan 8.290 nan 0.000 0.447 821 V N 3.023 122.863 119.914 -0.122 0.000 2.380 821 V HA 0.376 4.490 4.120 -0.011 0.000 0.286 821 V C -0.100 175.877 176.094 -0.195 0.000 1.015 821 V CA -0.906 61.329 62.300 -0.109 0.000 0.834 821 V CB 1.346 33.208 31.823 0.065 0.000 1.009 821 V HN 0.691 nan 8.190 nan 0.000 0.428 822 K N 5.144 125.390 120.400 -0.256 0.000 2.367 822 K HA 0.584 4.897 4.320 -0.011 0.000 0.263 822 K C -0.928 175.618 176.600 -0.090 0.000 1.000 822 K CA -0.504 55.654 56.287 -0.215 0.000 0.891 822 K CB 1.651 34.000 32.500 -0.253 0.000 1.117 822 K HN 0.572 nan 8.250 nan 0.000 0.443 823 L N 4.594 125.803 121.223 -0.024 0.000 2.302 823 L HA 0.182 4.516 4.340 -0.011 0.000 0.285 823 L C -0.347 176.502 176.870 -0.034 0.000 1.090 823 L CA -0.512 54.310 54.840 -0.029 0.000 0.866 823 L CB 0.016 42.050 42.059 -0.042 0.000 1.244 823 L HN 0.706 nan 8.230 nan 0.000 0.435 824 N N 3.421 122.100 118.700 -0.035 0.000 2.556 824 N HA -0.172 4.561 4.740 -0.011 0.000 0.288 824 N C 1.035 176.534 175.510 -0.019 0.000 1.226 824 N CA 1.022 54.060 53.050 -0.019 0.000 0.719 824 N CB -0.450 38.036 38.487 -0.002 0.000 0.923 824 N HN 1.035 nan 8.380 nan 0.000 0.544 825 G N 0.459 109.238 108.800 -0.035 0.000 2.402 825 G HA2 -0.344 3.610 3.960 -0.011 0.000 0.300 825 G HA3 -0.344 3.610 3.960 -0.011 0.000 0.300 825 G C 0.025 174.927 174.900 0.003 0.000 0.987 825 G CA 1.349 46.434 45.100 -0.025 0.000 0.881 825 G HN 0.686 nan 8.290 nan 0.000 0.512 826 K N -0.195 120.200 120.400 -0.008 0.000 2.656 826 K HA 0.195 4.508 4.320 -0.011 0.000 0.253 826 K C 0.115 176.737 176.600 0.037 0.000 1.002 826 K CA -0.874 55.443 56.287 0.049 0.000 0.880 826 K CB 1.124 33.648 32.500 0.040 0.000 1.232 826 K HN 0.394 nan 8.250 nan 0.000 0.456 827 H N 3.227 122.294 119.070 -0.006 0.000 3.092 827 H HA -0.024 4.525 4.556 -0.012 0.000 0.332 827 H C 0.993 176.322 175.328 0.002 0.000 1.029 827 H CA 0.708 56.754 56.048 -0.003 0.000 1.376 827 H CB 0.595 30.353 29.762 -0.006 0.000 1.329 827 H HN 0.543 nan 8.280 nan 0.000 0.598 828 I N -0.483 120.137 120.570 0.084 0.000 3.418 828 I HA 0.037 4.200 4.170 -0.011 0.000 0.279 828 I C 1.048 177.193 176.117 0.048 0.000 1.143 828 I CA -0.557 60.773 61.300 0.051 0.000 0.983 828 I CB 0.444 38.467 38.000 0.037 0.000 1.558 828 I HN 0.516 nan 8.210 nan 0.000 0.766 829 E N 0.594 120.806 120.200 0.020 0.000 2.515 829 E HA 0.011 4.355 4.350 -0.011 0.000 0.201 829 E C 1.251 177.853 176.600 0.003 0.000 1.071 829 E CA 0.828 57.233 56.400 0.010 0.000 0.880 829 E CB 0.064 29.764 29.700 0.000 0.000 0.828 829 E HN 0.962 nan 8.360 nan 0.000 0.540 830 G N 0.296 109.098 108.800 0.002 0.000 2.799 830 G HA2 -0.059 3.894 3.960 -0.011 0.000 0.201 830 G HA3 -0.059 3.894 3.960 -0.011 0.000 0.201 830 G C 0.313 175.247 174.900 0.056 0.000 1.142 830 G CA -0.337 44.770 45.100 0.012 0.000 0.910 830 G HN 0.104 nan 8.290 nan 0.000 0.710 831 S N 2.896 118.649 115.700 0.089 0.000 2.626 831 S HA 0.328 4.791 4.470 -0.011 0.000 0.303 831 S C -2.090 172.637 174.600 0.212 0.000 1.256 831 S CA -0.476 57.838 58.200 0.191 0.000 1.069 831 S CB 0.750 64.090 63.200 0.232 0.000 0.807 831 S HN 0.189 nan 8.310 nan 0.000 0.500 832 P HA 0.397 nan 4.420 nan 0.000 0.290 832 P C -0.963 176.428 177.300 0.152 0.000 1.283 832 P CA -0.835 62.358 63.100 0.155 0.000 0.869 832 P CB 0.718 32.471 31.700 0.089 0.000 1.100 833 F N 0.436 120.343 119.950 -0.071 0.000 2.420 833 F HA 0.616 5.136 4.527 -0.012 0.000 0.342 833 F C -0.152 175.613 175.800 -0.059 0.000 1.113 833 F CA -1.423 56.532 58.000 -0.076 0.000 1.059 833 F CB 1.181 40.111 39.000 -0.116 0.000 1.128 833 F HN 0.109 nan 8.300 nan 0.000 0.475 834 K N 5.459 125.703 120.400 -0.260 0.000 2.240 834 K HA 0.325 4.639 4.320 -0.011 0.000 0.271 834 K C -1.062 175.366 176.600 -0.287 0.000 1.018 834 K CA -0.339 55.766 56.287 -0.305 0.000 0.874 834 K CB 0.922 33.337 32.500 -0.141 0.000 1.098 834 K HN 0.995 nan 8.250 nan 0.000 0.458 835 Q N 1.741 121.332 119.800 -0.350 0.000 2.241 835 Q HA 0.532 4.865 4.340 -0.011 0.000 0.262 835 Q C -0.734 175.245 176.000 -0.035 0.000 1.014 835 Q CA -1.303 54.391 55.803 -0.182 0.000 0.885 835 Q CB 2.264 30.855 28.738 -0.245 0.000 1.311 835 Q HN 0.259 nan 8.270 nan 0.000 0.461 836 V N 1.837 121.759 119.914 0.013 0.000 2.540 836 V HA 0.532 4.646 4.120 -0.011 0.000 0.302 836 V C -0.921 175.241 176.094 0.114 0.000 1.035 836 V CA -0.774 61.571 62.300 0.075 0.000 0.873 836 V CB 1.519 33.366 31.823 0.040 0.000 0.992 836 V HN 0.509 nan 8.190 nan 0.000 0.428 837 L N 2.523 123.865 121.223 0.197 0.000 2.465 837 L HA 0.893 5.226 4.340 -0.011 0.000 0.257 837 L C 0.382 177.379 176.870 0.212 0.000 0.988 837 L CA 0.206 55.165 54.840 0.198 0.000 0.827 837 L CB 1.367 43.526 42.059 0.166 0.000 1.397 837 L HN 0.993 nan 8.230 nan 0.000 0.410 838 G N 2.022 110.929 108.800 0.179 0.000 3.477 838 G HA2 -0.279 3.674 3.960 -0.011 0.000 0.669 838 G HA3 -0.279 3.674 3.960 -0.011 0.000 0.669 838 G C 0.128 175.092 174.900 0.106 0.000 1.333 838 G CA 0.129 45.316 45.100 0.144 0.000 1.233 838 G HN 1.005 nan 8.290 nan 0.000 0.586 839 N N 3.736 122.484 118.700 0.079 0.000 2.440 839 N HA 0.128 4.862 4.740 -0.011 0.000 0.265 839 N C -0.812 174.723 175.510 0.043 0.000 1.239 839 N CA -0.965 52.117 53.050 0.054 0.000 0.909 839 N CB 0.925 39.439 38.487 0.044 0.000 1.066 839 N HN 0.151 nan 8.380 nan 0.000 0.474 840 P HA -0.080 nan 4.420 nan 0.000 0.218 840 P C 1.176 178.481 177.300 0.008 0.000 1.148 840 P CA 1.159 64.263 63.100 0.007 0.000 0.822 840 P CB 0.002 31.695 31.700 -0.013 0.000 0.784 841 G N 0.473 109.280 108.800 0.011 0.000 2.448 841 G HA2 -0.209 3.744 3.960 -0.011 0.000 0.218 841 G HA3 -0.209 3.744 3.960 -0.011 0.000 0.218 841 G C 1.424 176.332 174.900 0.014 0.000 1.135 841 G CA 0.599 45.705 45.100 0.009 0.000 0.784 841 G HN 0.366 nan 8.290 nan 0.000 0.543 842 K N 1.451 121.864 120.400 0.021 0.000 2.323 842 K HA 0.081 4.394 4.320 -0.011 0.000 0.197 842 K C 1.264 177.881 176.600 0.028 0.000 1.043 842 K CA 0.087 56.388 56.287 0.024 0.000 0.997 842 K CB -0.205 32.312 32.500 0.028 0.000 0.807 842 K HN 0.355 nan 8.250 nan 0.000 0.497 843 K N 1.751 122.171 120.400 0.033 0.000 2.323 843 K HA -0.113 4.200 4.320 -0.011 0.000 0.259 843 K C 0.221 176.840 176.600 0.032 0.000 0.993 843 K CA -0.223 56.088 56.287 0.041 0.000 0.866 843 K CB -0.019 32.507 32.500 0.043 0.000 0.997 843 K HN -0.026 nan 8.250 nan 0.000 0.524 844 N N 1.425 120.146 118.700 0.036 0.000 2.356 844 N HA -0.038 4.695 4.740 -0.011 0.000 0.252 844 N C -1.512 174.009 175.510 0.017 0.000 1.241 844 N CA -1.211 51.855 53.050 0.026 0.000 0.861 844 N CB 0.556 39.059 38.487 0.028 0.000 1.075 844 N HN 0.474 nan 8.380 nan 0.000 0.461 845 P HA -0.106 nan 4.420 nan 0.000 0.236 845 P C 0.314 177.615 177.300 0.002 0.000 1.172 845 P CA 1.244 64.347 63.100 0.006 0.000 0.759 845 P CB 0.165 31.867 31.700 0.004 0.000 0.843 846 E N -1.728 118.474 120.200 0.003 0.000 2.639 846 E HA 0.083 4.426 4.350 -0.011 0.000 0.225 846 E C -0.063 176.536 176.600 -0.002 0.000 0.921 846 E CA -0.135 56.263 56.400 -0.002 0.000 1.184 846 E CB 0.083 29.779 29.700 -0.007 0.000 1.160 846 E HN -0.237 nan 8.360 nan 0.000 0.547 847 V N 3.105 123.025 119.914 0.011 0.000 2.450 847 V HA -0.030 4.083 4.120 -0.011 0.000 0.264 847 V C 0.061 176.174 176.094 0.032 0.000 0.996 847 V CA 0.847 63.162 62.300 0.026 0.000 1.138 847 V CB -0.218 31.639 31.823 0.057 0.000 1.051 847 V HN 0.182 nan 8.190 nan 0.000 0.470 848 K N 4.597 125.008 120.400 0.019 0.000 2.285 848 K HA 0.210 4.523 4.320 -0.011 0.000 0.286 848 K C 0.639 177.308 176.600 0.116 0.000 1.072 848 K CA -0.108 56.199 56.287 0.033 0.000 0.913 848 K CB 0.652 33.158 32.500 0.009 0.000 1.067 848 K HN 0.734 nan 8.250 nan 0.000 0.479 849 S N 4.426 120.189 115.700 0.105 0.000 2.593 849 S HA -0.069 4.394 4.470 -0.011 0.000 0.303 849 S C -0.109 174.660 174.600 0.281 0.000 1.267 849 S CA 0.143 58.432 58.200 0.148 0.000 1.047 849 S CB -0.086 63.093 63.200 -0.035 0.000 0.777 849 S HN 0.451 nan 8.310 nan 0.000 0.498 850 F N 0.322 120.266 119.950 -0.009 0.000 2.824 850 F HA 0.803 5.323 4.527 -0.012 0.000 0.330 850 F C -0.718 175.088 175.800 0.010 0.000 1.175 850 F CA -1.250 56.750 58.000 -0.000 0.000 0.974 850 F CB 0.855 39.860 39.000 0.008 0.000 1.430 850 F HN 0.391 nan 8.300 nan 0.000 0.507 851 T N 0.647 115.158 114.554 -0.072 0.000 2.786 851 T HA 0.542 4.885 4.350 -0.011 0.000 0.283 851 T C -0.880 173.724 174.700 -0.159 0.000 0.992 851 T CA -0.463 61.531 62.100 -0.175 0.000 0.954 851 T CB 1.146 69.982 68.868 -0.053 0.000 0.934 851 T HN 0.700 nan 8.240 nan 0.000 0.440 852 T N 3.492 117.883 114.554 -0.271 0.000 2.749 852 T HA 0.521 4.865 4.350 -0.011 0.000 0.287 852 T C 0.117 174.751 174.700 -0.110 0.000 0.970 852 T CA -0.397 61.620 62.100 -0.139 0.000 0.980 852 T CB 1.067 69.839 68.868 -0.161 0.000 0.924 852 T HN 0.449 nan 8.240 nan 0.000 0.456 853 T N 4.361 118.879 114.554 -0.061 0.000 2.885 853 T HA 0.663 5.006 4.350 -0.011 0.000 0.285 853 T C -0.473 174.192 174.700 -0.057 0.000 1.019 853 T CA -0.890 61.167 62.100 -0.071 0.000 1.010 853 T CB 0.916 69.750 68.868 -0.056 0.000 1.022 853 T HN 0.255 nan 8.240 nan 0.000 0.466 854 R N 1.519 121.970 120.500 -0.082 0.000 2.548 854 R HA 0.537 4.870 4.340 -0.011 0.000 0.280 854 R C -1.196 175.045 176.300 -0.099 0.000 1.061 854 R CA -0.619 55.443 56.100 -0.063 0.000 0.915 854 R CB 2.192 32.463 30.300 -0.047 0.000 1.210 854 R HN 0.609 nan 8.270 nan 0.000 0.442 855 T N 0.970 115.490 114.554 -0.057 0.000 2.887 855 T HA 0.688 5.031 4.350 -0.011 0.000 0.288 855 T C -0.837 173.874 174.700 0.019 0.000 1.021 855 T CA -0.546 61.520 62.100 -0.057 0.000 1.000 855 T CB 1.846 70.690 68.868 -0.040 0.000 1.034 855 T HN 0.578 nan 8.240 nan 0.000 0.467 856 A N 4.015 126.879 122.820 0.073 0.000 2.273 856 A HA 0.768 5.081 4.320 -0.011 0.000 0.315 856 A C 0.025 177.703 177.584 0.156 0.000 1.256 856 A CA -0.568 51.576 52.037 0.178 0.000 0.851 856 A CB -0.101 19.129 19.000 0.383 0.000 1.172 856 A HN 0.879 nan 8.150 nan 0.000 0.508 857 N N 0.000 118.768 118.700 0.113 0.000 1.763 857 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 857 N CA 0.000 53.103 53.050 0.088 0.000 0.885 857 N CB 0.000 38.556 38.487 0.115 0.000 1.341 857 N HN 0.000 nan 8.380 nan 0.000 0.667