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_A 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 0.000 175.844 175.800 0.074 0.000 0.967 546 F CA 0.000 58.037 58.000 0.061 0.000 1.383 546 F CB 0.000 39.044 39.000 0.073 0.000 1.145 547 D N 1.588 122.114 120.400 0.211 0.000 2.362 547 D HA 0.271 4.914 4.640 0.005 0.000 0.242 547 D C 0.354 176.770 176.300 0.194 0.000 1.132 547 D CA -0.098 53.994 54.000 0.153 0.000 0.907 547 D CB 1.159 42.018 40.800 0.098 0.000 1.195 547 D HN 0.693 nan 8.370 nan 0.000 0.429 548 c N -0.844 117.840 118.600 0.140 0.000 2.703 548 c HA 0.496 5.069 4.570 0.005 0.000 0.411 548 c C 1.756 175.935 174.090 0.149 0.000 1.290 548 c CA -0.083 56.332 56.329 0.143 0.000 2.054 548 c CB -0.449 42.095 42.510 0.056 0.000 2.732 548 c HN 0.915 nan 8.230 nan 0.000 0.650 549 G N 1.808 110.712 108.800 0.173 0.000 2.180 549 G HA2 -0.276 3.687 3.960 0.005 0.000 0.263 549 G HA3 -0.276 3.687 3.960 0.005 0.000 0.263 549 G C -0.074 175.136 174.900 0.516 0.000 0.989 549 G CA 0.816 45.993 45.100 0.128 0.000 0.692 549 G HN 0.964 nan 8.290 nan 0.000 0.526 550 K N 1.557 122.261 120.400 0.506 0.000 2.484 550 K HA 0.353 4.676 4.320 0.005 0.000 0.226 550 K C -2.294 174.534 176.600 0.381 0.000 1.031 550 K CA -1.808 54.739 56.287 0.433 0.000 1.026 550 K CB 1.944 34.609 32.500 0.275 0.000 1.412 550 K HN 0.143 nan 8.250 nan 0.000 0.492 551 P HA -0.088 nan 4.420 nan 0.000 0.266 551 P C -0.122 177.220 177.300 0.069 0.000 1.193 551 P CA 0.051 63.187 63.100 0.060 0.000 0.770 551 P CB 0.872 32.457 31.700 -0.191 0.000 0.836 552 Q N 0.273 120.092 119.800 0.031 0.000 2.360 552 Q HA 0.168 4.511 4.340 0.005 0.000 0.202 552 Q C 0.052 176.043 176.000 -0.015 0.000 0.915 552 Q CA 0.270 56.108 55.803 0.058 0.000 0.943 552 Q CB 0.318 29.129 28.738 0.120 0.000 1.064 552 Q HN 0.257 nan 8.270 nan 0.000 0.511 553 V N 1.391 121.258 119.914 -0.078 0.000 2.531 553 V HA 0.200 4.323 4.120 0.005 0.000 0.301 553 V C 0.134 176.136 176.094 -0.153 0.000 1.034 553 V CA -0.988 61.249 62.300 -0.104 0.000 0.865 553 V CB 2.472 34.221 31.823 -0.124 0.000 0.995 553 V HN -0.007 nan 8.190 nan 0.000 0.424 554 E N 5.489 125.631 120.200 -0.097 0.000 2.351 554 E HA 0.170 4.523 4.350 0.005 0.000 0.266 554 E C -2.411 174.041 176.600 -0.246 0.000 1.031 554 E CA -1.448 54.871 56.400 -0.135 0.000 0.911 554 E CB 1.291 30.949 29.700 -0.070 0.000 0.986 554 E HN 0.379 nan 8.360 nan 0.000 0.446 555 P HA -0.067 nan 4.420 nan 0.000 0.267 555 P C 0.328 177.306 177.300 -0.537 0.000 1.200 555 P CA 0.325 62.961 63.100 -0.773 0.000 0.772 555 P CB 0.464 31.395 31.700 -1.282 0.000 0.855 556 K N 2.381 122.399 120.400 -0.636 0.000 2.365 556 K HA -0.026 4.297 4.320 0.005 0.000 0.199 556 K C -0.108 176.350 176.600 -0.235 0.000 1.045 556 K CA 0.500 56.442 56.287 -0.575 0.000 0.962 556 K CB -0.348 31.695 32.500 -0.762 0.000 0.759 556 K HN 0.205 nan 8.250 nan 0.000 0.469 557 K N 0.521 120.800 120.400 -0.201 0.000 3.619 557 K HA -0.187 4.136 4.320 0.005 0.000 0.275 557 K C -0.659 176.140 176.600 0.331 0.000 0.993 557 K CA 0.336 56.637 56.287 0.024 0.000 0.787 557 K CB -2.567 29.974 32.500 0.067 0.000 1.431 557 K HN 0.479 nan 8.250 nan 0.000 0.451 558 c N 1.731 120.549 118.600 0.363 0.000 2.334 558 c HA 0.006 4.579 4.570 0.005 0.000 0.395 558 c C -1.464 172.777 174.090 0.253 0.000 1.507 558 c CA -0.880 55.612 56.329 0.272 0.000 1.494 558 c CB -0.470 42.207 42.510 0.278 0.000 2.509 558 c HN 0.372 nan 8.230 nan 0.000 0.599 559 P HA 0.167 nan 4.420 nan 0.000 0.268 559 P C 0.737 178.086 177.300 0.081 0.000 1.205 559 P CA 0.611 63.774 63.100 0.105 0.000 0.771 559 P CB 0.522 32.264 31.700 0.069 0.000 0.858 560 G N 3.941 112.785 108.800 0.073 0.000 2.469 560 G HA2 -0.312 3.651 3.960 0.005 0.000 0.219 560 G HA3 -0.312 3.651 3.960 0.005 0.000 0.219 560 G C 1.401 176.324 174.900 0.039 0.000 1.150 560 G CA 0.729 45.890 45.100 0.102 0.000 0.763 560 G HN 0.630 nan 8.290 nan 0.000 0.561 561 R N 0.203 120.719 120.500 0.027 0.000 2.117 561 R HA -0.020 4.323 4.340 0.005 0.000 0.243 561 R C 0.756 177.027 176.300 -0.048 0.000 1.143 561 R CA 0.776 56.857 56.100 -0.031 0.000 0.968 561 R CB -1.332 28.964 30.300 -0.007 0.000 0.863 561 R HN 0.151 nan 8.270 nan 0.000 0.444 562 V N 3.033 122.937 119.914 -0.018 0.000 2.583 562 V HA -0.060 4.063 4.120 0.005 0.000 0.302 562 V C 0.598 176.664 176.094 -0.046 0.000 1.033 562 V CA 0.346 62.628 62.300 -0.031 0.000 1.194 562 V CB 0.782 32.605 31.823 -0.000 0.000 0.879 562 V HN 0.080 nan 8.190 nan 0.000 0.482 563 V N 5.454 125.324 119.914 -0.074 0.000 2.583 563 V HA 0.550 4.673 4.120 0.005 0.000 0.287 563 V C 1.380 177.438 176.094 -0.060 0.000 1.051 563 V CA 1.126 63.387 62.300 -0.066 0.000 1.010 563 V CB 0.626 32.406 31.823 -0.073 0.000 0.988 563 V HN 1.278 nan 8.190 nan 0.000 0.478 564 G N 3.409 112.214 108.800 0.009 0.000 2.179 564 G HA2 -0.010 3.953 3.960 0.005 0.000 0.260 564 G HA3 -0.010 3.953 3.960 0.005 0.000 0.260 564 G C 1.012 176.035 174.900 0.205 0.000 0.977 564 G CA 0.402 45.567 45.100 0.109 0.000 0.641 564 G HN 2.226 nan 8.290 nan 0.000 0.533 565 G N -1.707 107.172 108.800 0.131 0.000 2.569 565 G HA2 0.037 4.000 3.960 0.005 0.000 0.259 565 G HA3 0.037 4.000 3.960 0.005 0.000 0.259 565 G C 0.332 175.407 174.900 0.290 0.000 1.263 565 G CA 0.594 45.803 45.100 0.181 0.000 0.928 565 G HN 1.722 nan 8.290 nan 0.000 0.572 566 c N -2.046 116.748 118.600 0.323 0.000 3.213 566 c HA 0.715 5.288 4.570 0.005 0.000 0.319 566 c C 0.535 174.788 174.090 0.272 0.000 1.386 566 c CA -0.412 56.158 56.329 0.402 0.000 1.494 566 c CB 1.446 44.103 42.510 0.245 0.000 1.905 566 c HN 0.876 nan 8.230 nan 0.000 0.456 567 V N 2.192 122.244 119.914 0.231 0.000 2.583 567 V HA 0.509 4.632 4.120 0.005 0.000 0.287 567 V C 0.795 176.979 176.094 0.151 0.000 1.051 567 V CA 0.026 62.369 62.300 0.072 0.000 1.010 567 V CB 1.082 32.938 31.823 0.054 0.000 0.988 567 V HN 1.058 nan 8.190 nan 0.000 0.478 568 A N 4.083 127.004 122.820 0.169 0.000 2.386 568 A HA 0.347 4.670 4.320 0.005 0.000 0.248 568 A C 0.054 177.727 177.584 0.148 0.000 1.082 568 A CA -0.253 51.902 52.037 0.196 0.000 0.789 568 A CB -0.134 19.044 19.000 0.296 0.000 1.025 568 A HN 0.859 nan 8.150 nan 0.000 0.490 569 H N 1.372 120.366 119.070 -0.127 0.000 2.848 569 H HA 0.271 4.830 4.556 0.005 0.000 0.317 569 H C -2.222 172.892 175.328 -0.358 0.000 1.046 569 H CA -1.486 54.425 56.048 -0.228 0.000 1.470 569 H CB 0.073 29.683 29.762 -0.253 0.000 1.483 569 H HN 0.326 nan 8.280 nan 0.000 0.548 570 P HA -0.056 nan 4.420 nan 0.000 0.261 570 P C -0.385 176.583 177.300 -0.554 0.000 1.173 570 P CA 0.680 63.267 63.100 -0.854 0.000 0.760 570 P CB 0.105 31.258 31.700 -0.912 0.000 0.783 571 H N -0.016 118.972 119.070 -0.137 0.000 2.921 571 H HA -0.176 4.383 4.556 0.005 0.000 0.281 571 H C 0.906 176.053 175.328 -0.301 0.000 1.165 571 H CA 0.915 56.864 56.048 -0.165 0.000 1.151 571 H CB -2.381 27.285 29.762 -0.160 0.000 1.311 571 H HN 0.450 nan 8.280 nan 0.000 0.361 572 S N -1.826 113.639 115.700 -0.392 0.000 2.558 572 S HA 0.022 4.495 4.470 0.005 0.000 0.217 572 S C 0.349 174.316 174.600 -1.055 0.000 0.975 572 S CA -0.014 57.781 58.200 -0.676 0.000 0.912 572 S CB 0.061 62.796 63.200 -0.775 0.000 0.776 572 S HN 0.510 nan 8.310 nan 0.000 0.526 573 W N 2.520 123.489 121.300 -0.551 0.000 2.148 573 W HA 0.428 5.089 4.660 0.002 0.000 0.288 573 W C -2.265 173.648 176.519 -1.010 0.000 0.920 573 W CA -2.136 54.619 57.345 -0.983 0.000 1.904 573 W CB 1.165 30.248 29.460 -0.628 0.000 2.083 573 W HN 0.067 nan 8.180 nan 0.000 0.398 574 P HA -0.158 nan 4.420 nan 0.000 0.234 574 P C 0.619 177.789 177.300 -0.215 0.000 1.167 574 P CA 1.279 64.144 63.100 -0.392 0.000 0.763 574 P CB 0.019 31.560 31.700 -0.265 0.000 0.835 575 W N -0.785 120.595 121.300 0.133 0.000 3.211 575 W HA 0.391 5.055 4.660 0.007 0.000 0.292 575 W C 0.610 177.200 176.519 0.118 0.000 1.268 575 W CA -0.595 56.818 57.345 0.113 0.000 1.702 575 W CB -1.422 28.105 29.460 0.113 0.000 1.092 575 W HN -0.164 nan 8.180 nan 0.000 0.643 576 Q N 2.708 122.492 119.800 -0.027 0.000 2.244 576 Q HA 0.230 4.573 4.340 0.005 0.000 0.278 576 Q C -0.575 175.550 176.000 0.208 0.000 1.093 576 Q CA 0.021 55.882 55.803 0.095 0.000 0.916 576 Q CB 0.900 29.603 28.738 -0.058 0.000 1.159 576 Q HN 0.190 nan 8.270 nan 0.000 0.384 577 V N 3.672 123.732 119.914 0.243 0.000 2.732 577 V HA 0.706 4.829 4.120 0.005 0.000 0.310 577 V C -0.941 175.336 176.094 0.304 0.000 1.053 577 V CA -0.384 62.053 62.300 0.227 0.000 0.957 577 V CB 2.218 34.124 31.823 0.138 0.000 1.018 577 V HN 0.848 nan 8.190 nan 0.000 0.452 578 S N 6.001 121.803 115.700 0.169 0.000 2.474 578 S HA 0.564 5.037 4.470 0.005 0.000 0.321 578 S C -0.815 173.767 174.600 -0.031 0.000 1.080 578 S CA -0.647 57.590 58.200 0.062 0.000 1.106 578 S CB 0.560 63.547 63.200 -0.354 0.000 0.984 578 S HN 0.741 nan 8.310 nan 0.000 0.464 579 L N 5.604 126.726 121.223 -0.168 0.000 2.326 579 L HA 0.590 4.933 4.340 0.005 0.000 0.278 579 L C 0.456 177.067 176.870 -0.432 0.000 1.092 579 L CA -0.359 54.282 54.840 -0.332 0.000 0.810 579 L CB 0.912 42.602 42.059 -0.615 0.000 1.153 579 L HN 0.678 nan 8.230 nan 0.000 0.439 580 R N 0.742 121.218 120.500 -0.041 0.000 2.837 580 R HA 0.443 4.787 4.340 0.005 0.000 0.271 580 R C -0.446 176.119 176.300 0.442 0.000 0.993 580 R CA -0.733 55.489 56.100 0.203 0.000 0.931 580 R CB 2.193 32.546 30.300 0.088 0.000 1.206 580 R HN 0.673 nan 8.270 nan 0.000 0.474 581 T N -1.511 113.281 114.554 0.398 0.000 2.732 581 T HA 0.165 4.518 4.350 0.005 0.000 0.287 581 T C 0.981 175.714 174.700 0.055 0.000 0.993 581 T CA -0.550 61.643 62.100 0.155 0.000 0.966 581 T CB 0.670 69.617 68.868 0.132 0.000 1.047 581 T HN 0.522 nan 8.240 nan 0.000 0.527 582 R N -0.668 119.782 120.500 -0.083 0.000 2.323 582 R HA 0.142 4.485 4.340 0.005 0.000 0.198 582 R C -0.081 175.840 176.300 -0.631 0.000 0.988 582 R CA 0.470 56.344 56.100 -0.376 0.000 1.041 582 R CB -0.329 29.629 30.300 -0.571 0.000 0.926 582 R HN 0.555 nan 8.270 nan 0.000 0.476 583 F N -0.382 119.547 119.950 -0.034 0.000 2.908 583 F HA 0.338 4.868 4.527 0.005 0.000 0.328 583 F C 1.304 177.096 175.800 -0.013 0.000 1.211 583 F CA -0.480 57.504 58.000 -0.028 0.000 1.291 583 F CB 0.840 39.816 39.000 -0.039 0.000 0.962 583 F HN 0.063 nan 8.300 nan 0.000 0.505 584 G N 0.527 109.371 108.800 0.073 0.000 2.175 584 G HA2 -0.379 3.584 3.960 0.005 0.000 0.265 584 G HA3 -0.379 3.584 3.960 0.005 0.000 0.265 584 G C 0.313 175.259 174.900 0.076 0.000 0.979 584 G CA 0.286 45.417 45.100 0.052 0.000 0.663 584 G HN 0.419 nan 8.290 nan 0.000 0.533 585 Q N 0.472 120.352 119.800 0.133 0.000 2.314 585 Q HA 0.502 4.846 4.340 0.005 0.000 0.257 585 Q C 0.156 176.277 176.000 0.202 0.000 0.975 585 Q CA -0.757 55.136 55.803 0.149 0.000 0.933 585 Q CB 0.227 29.050 28.738 0.142 0.000 1.195 585 Q HN 0.593 nan 8.270 nan 0.000 0.426 586 H N 4.382 123.473 119.070 0.036 0.000 2.899 586 H HA 0.231 4.790 4.556 0.005 0.000 0.303 586 H C -0.429 174.964 175.328 0.108 0.000 1.042 586 H CA 0.198 56.214 56.048 -0.052 0.000 1.479 586 H CB 0.152 29.775 29.762 -0.233 0.000 1.493 586 H HN 0.696 nan 8.280 nan 0.000 0.534 587 F N 1.304 120.848 119.950 -0.676 0.000 2.915 587 F HA 0.450 4.980 4.527 0.006 0.000 0.347 587 F C -0.878 174.678 175.800 -0.407 0.000 1.104 587 F CA -0.775 56.965 58.000 -0.434 0.000 1.126 587 F CB -0.276 38.634 39.000 -0.151 0.000 1.145 587 F HN 0.496 nan 8.300 nan 0.000 0.541 588 c N 0.426 118.358 118.600 -1.114 0.000 3.307 588 c HA 0.781 5.354 4.570 0.005 0.000 0.333 588 c C 0.475 174.424 174.090 -0.235 0.000 1.291 588 c CA -0.485 55.483 56.329 -0.601 0.000 1.273 588 c CB 1.221 43.320 42.510 -0.684 0.000 1.580 588 c HN 0.718 nan 8.230 nan 0.000 0.481 589 G N 0.091 108.869 108.800 -0.037 0.000 2.552 589 G HA2 0.843 4.806 3.960 0.005 0.000 0.324 589 G HA3 0.843 4.806 3.960 0.005 0.000 0.324 589 G C -0.369 174.548 174.900 0.028 0.000 1.217 589 G CA 0.179 45.359 45.100 0.132 0.000 0.989 589 G HN 1.412 nan 8.290 nan 0.000 0.490 590 G N -1.875 106.980 108.800 0.092 0.000 2.608 590 G HA2 0.565 4.528 3.960 0.005 0.000 0.291 590 G HA3 0.565 4.528 3.960 0.005 0.000 0.291 590 G C -1.434 173.551 174.900 0.141 0.000 1.425 590 G CA -0.377 44.769 45.100 0.076 0.000 0.787 590 G HN 0.692 nan 8.290 nan 0.000 0.484 591 T N 1.250 115.892 114.554 0.148 0.000 2.881 591 T HA 0.416 4.769 4.350 0.005 0.000 0.291 591 T C -0.157 174.663 174.700 0.201 0.000 0.990 591 T CA -0.418 61.811 62.100 0.215 0.000 0.976 591 T CB 1.393 70.360 68.868 0.164 0.000 0.970 591 T HN 0.458 nan 8.240 nan 0.000 0.438 592 L N 5.431 126.808 121.223 0.256 0.000 2.477 592 L HA 0.290 4.633 4.340 0.005 0.000 0.272 592 L C 1.018 178.008 176.870 0.199 0.000 1.157 592 L CA 0.262 55.230 54.840 0.214 0.000 0.889 592 L CB 0.294 42.487 42.059 0.225 0.000 1.158 592 L HN 0.785 nan 8.230 nan 0.000 0.473 593 I N 0.862 121.531 120.570 0.166 0.000 4.082 593 I HA 0.241 4.415 4.170 0.005 0.000 0.337 593 I C 0.436 176.621 176.117 0.114 0.000 1.352 593 I CA -0.126 61.242 61.300 0.113 0.000 1.097 593 I CB 0.455 38.497 38.000 0.071 0.000 1.048 593 I HN 0.556 nan 8.210 nan 0.000 0.393 594 S N 0.180 115.977 115.700 0.161 0.000 2.643 594 S HA 0.409 4.882 4.470 0.005 0.000 0.266 594 S C -2.622 172.075 174.600 0.162 0.000 1.130 594 S CA -0.602 57.692 58.200 0.156 0.000 0.817 594 S CB 0.933 64.241 63.200 0.179 0.000 1.107 594 S HN -0.135 nan 8.310 nan 0.000 0.471 595 P HA 0.146 nan 4.420 nan 0.000 0.233 595 P C 0.378 177.707 177.300 0.047 0.000 1.167 595 P CA 0.983 64.137 63.100 0.091 0.000 0.770 595 P CB -0.115 31.629 31.700 0.074 0.000 0.837 596 E N -2.105 118.126 120.200 0.053 0.000 2.603 596 E HA 0.109 4.462 4.350 0.005 0.000 0.211 596 E C -0.683 175.587 176.600 -0.551 0.000 0.995 596 E CA -0.155 56.123 56.400 -0.204 0.000 0.990 596 E CB 0.191 29.747 29.700 -0.241 0.000 1.036 596 E HN 0.215 nan 8.360 nan 0.000 0.475 597 W N 0.302 121.602 121.300 0.000 0.000 2.957 597 W HA 0.464 5.127 4.660 0.006 0.000 0.336 597 W C -0.848 175.678 176.519 0.011 0.000 1.087 597 W CA -0.654 56.684 57.345 -0.012 0.000 1.235 597 W CB 1.300 30.723 29.460 -0.062 0.000 1.399 597 W HN -0.335 nan 8.180 nan 0.000 0.480 598 V N 4.301 124.339 119.914 0.207 0.000 2.604 598 V HA 0.494 4.617 4.120 0.005 0.000 0.305 598 V C -0.944 175.250 176.094 0.167 0.000 1.043 598 V CA -1.078 61.314 62.300 0.154 0.000 0.888 598 V CB 1.810 33.684 31.823 0.085 0.000 0.995 598 V HN 0.379 nan 8.190 nan 0.000 0.429 599 L N 3.970 125.277 121.223 0.140 0.000 2.317 599 L HA 0.872 5.215 4.340 0.005 0.000 0.281 599 L C -0.048 176.875 176.870 0.087 0.000 1.024 599 L CA 0.887 55.803 54.840 0.128 0.000 0.810 599 L CB 1.866 43.994 42.059 0.115 0.000 1.240 599 L HN 0.860 nan 8.230 nan 0.000 0.427 600 T N 2.747 117.341 114.554 0.067 0.000 2.731 600 T HA 0.792 5.145 4.350 0.005 0.000 0.300 600 T C -1.324 173.375 174.700 -0.003 0.000 1.283 600 T CA -0.059 62.049 62.100 0.014 0.000 1.005 600 T CB 1.191 70.044 68.868 -0.025 0.000 1.420 600 T HN 0.848 nan 8.240 nan 0.000 0.503 601 A N 0.725 123.523 122.820 -0.036 0.000 2.354 601 A HA 0.701 5.024 4.320 0.005 0.000 0.269 601 A C 1.531 179.110 177.584 -0.008 0.000 1.109 601 A CA 0.289 52.304 52.037 -0.038 0.000 0.800 601 A CB 0.167 19.128 19.000 -0.065 0.000 1.045 601 A HN 1.219 nan 8.150 nan 0.000 0.489 602 A N 0.387 123.203 122.820 -0.008 0.000 2.019 602 A HA -0.181 4.142 4.320 0.005 0.000 0.219 602 A C 1.843 179.453 177.584 0.043 0.000 1.164 602 A CA 1.850 53.891 52.037 0.006 0.000 0.644 602 A CB -0.933 18.058 19.000 -0.015 0.000 0.805 602 A HN 1.043 nan 8.150 nan 0.000 0.449 603 H N -0.724 118.334 119.070 -0.020 0.000 2.457 603 H HA -0.161 4.398 4.556 0.005 0.000 0.297 603 H C 1.750 177.116 175.328 0.065 0.000 1.092 603 H CA 1.743 57.798 56.048 0.012 0.000 1.309 603 H CB -0.059 29.700 29.762 -0.004 0.000 1.382 603 H HN 0.516 nan 8.280 nan 0.000 0.535 604 c N 0.615 119.222 118.600 0.012 0.000 2.432 604 c HA -0.051 4.522 4.570 0.005 0.000 0.282 604 c C 2.595 176.811 174.090 0.211 0.000 1.388 604 c CA 0.373 56.779 56.329 0.129 0.000 1.777 604 c CB -0.823 41.723 42.510 0.060 0.000 1.882 604 c HN 0.489 nan 8.230 nan 0.000 0.520 605 L N 0.139 121.394 121.223 0.054 0.000 2.607 605 L HA 0.094 4.437 4.340 0.005 0.000 0.228 605 L C 2.172 179.105 176.870 0.105 0.000 1.123 605 L CA 0.372 55.268 54.840 0.094 0.000 0.890 605 L CB -0.629 41.409 42.059 -0.035 0.000 1.103 605 L HN 0.385 nan 8.230 nan 0.000 0.468 606 E N 0.906 121.099 120.200 -0.012 0.000 2.110 606 E HA -0.244 4.109 4.350 0.005 0.000 0.193 606 E C 1.931 178.507 176.600 -0.040 0.000 0.988 606 E CA 1.203 57.574 56.400 -0.049 0.000 0.804 606 E CB 0.207 29.819 29.700 -0.147 0.000 0.745 606 E HN 0.293 nan 8.360 nan 0.000 0.458 607 K N 0.089 120.447 120.400 -0.070 0.000 2.002 607 K HA -0.033 4.290 4.320 0.005 0.000 0.209 607 K C 0.752 177.309 176.600 -0.072 0.000 1.048 607 K CA 0.875 57.093 56.287 -0.115 0.000 0.930 607 K CB 0.161 32.513 32.500 -0.247 0.000 0.714 607 K HN -0.104 nan 8.250 nan 0.000 0.438 608 S N -1.328 114.368 115.700 -0.007 0.000 2.536 608 S HA 0.375 4.848 4.470 0.005 0.000 0.287 608 S C -2.527 172.156 174.600 0.138 0.000 1.101 608 S CA -1.645 56.555 58.200 -0.000 0.000 0.950 608 S CB 1.736 64.842 63.200 -0.158 0.000 1.056 608 S HN -0.011 nan 8.310 nan 0.000 0.481 609 P HA 0.212 nan 4.420 nan 0.000 0.261 609 P C -0.371 176.991 177.300 0.104 0.000 1.268 609 P CA -0.113 63.042 63.100 0.092 0.000 0.833 609 P CB 0.130 31.853 31.700 0.038 0.000 1.231 610 R N 1.076 121.639 120.500 0.104 0.000 2.202 610 R HA 0.246 4.589 4.340 0.005 0.000 0.334 610 R C -1.750 174.658 176.300 0.181 0.000 1.036 610 R CA -1.810 54.340 56.100 0.083 0.000 0.878 610 R CB 0.491 30.798 30.300 0.013 0.000 1.067 610 R HN -0.052 nan 8.270 nan 0.000 0.457 611 P HA -0.243 nan 4.420 nan 0.000 0.216 611 P C 1.203 178.629 177.300 0.210 0.000 1.150 611 P CA 1.487 64.710 63.100 0.204 0.000 0.843 611 P CB 0.235 31.977 31.700 0.071 0.000 0.787 612 S N -1.577 114.173 115.700 0.084 0.000 2.440 612 S HA -0.115 4.358 4.470 0.005 0.000 0.238 612 S C 1.780 176.361 174.600 -0.031 0.000 1.010 612 S CA 1.474 59.687 58.200 0.022 0.000 0.972 612 S CB -1.437 61.756 63.200 -0.012 0.000 0.774 612 S HN 0.080 nan 8.310 nan 0.000 0.501 613 S N 0.300 115.939 115.700 -0.101 0.000 2.555 613 S HA 0.172 4.645 4.470 0.005 0.000 0.230 613 S C -0.357 173.970 174.600 -0.456 0.000 0.978 613 S CA 0.147 58.152 58.200 -0.325 0.000 0.934 613 S CB -0.348 62.553 63.200 -0.498 0.000 0.766 613 S HN 0.682 nan 8.310 nan 0.000 0.533 614 Y N 1.384 121.713 120.300 0.048 0.000 2.393 614 Y HA 0.541 5.095 4.550 0.006 0.000 0.341 614 Y C 0.184 176.105 175.900 0.035 0.000 0.988 614 Y CA -1.110 57.044 58.100 0.089 0.000 1.078 614 Y CB 1.057 39.579 38.460 0.104 0.000 1.203 614 Y HN -0.268 nan 8.280 nan 0.000 0.453 615 K N 2.817 123.330 120.400 0.190 0.000 2.376 615 K HA 0.484 4.807 4.320 0.005 0.000 0.257 615 K C -1.235 175.401 176.600 0.061 0.000 0.939 615 K CA -0.842 55.493 56.287 0.080 0.000 0.809 615 K CB 2.637 35.151 32.500 0.024 0.000 1.121 615 K HN 0.427 nan 8.250 nan 0.000 0.425 616 V N 5.231 125.163 119.914 0.030 0.000 2.348 616 V HA 0.332 4.455 4.120 0.005 0.000 0.270 616 V C 0.243 176.336 176.094 -0.003 0.000 1.037 616 V CA -0.795 61.512 62.300 0.011 0.000 0.872 616 V CB 0.696 32.524 31.823 0.009 0.000 1.002 616 V HN 0.648 nan 8.190 nan 0.000 0.464 617 I N 5.513 126.075 120.570 -0.014 0.000 2.336 617 I HA 0.626 4.799 4.170 0.005 0.000 0.292 617 I C -0.964 175.162 176.117 0.014 0.000 0.991 617 I CA -0.372 60.911 61.300 -0.027 0.000 1.227 617 I CB 1.266 39.222 38.000 -0.074 0.000 1.366 617 I HN 0.357 nan 8.210 nan 0.000 0.466 618 L N 6.456 127.689 121.223 0.016 0.000 2.325 618 L HA 0.595 4.938 4.340 0.005 0.000 0.278 618 L C 1.093 178.001 176.870 0.063 0.000 1.023 618 L CA -0.491 54.383 54.840 0.056 0.000 0.811 618 L CB 1.607 43.692 42.059 0.043 0.000 1.249 618 L HN 1.052 nan 8.230 nan 0.000 0.431 619 G N 1.635 110.521 108.800 0.143 0.000 2.148 619 G HA2 -0.219 3.744 3.960 0.005 0.000 0.254 619 G HA3 -0.219 3.744 3.960 0.005 0.000 0.254 619 G C 0.258 175.397 174.900 0.398 0.000 0.981 619 G CA 0.163 45.426 45.100 0.272 0.000 0.670 619 G HN 0.917 nan 8.290 nan 0.000 0.528 620 A N -1.218 121.771 122.820 0.282 0.000 2.271 620 A HA 0.806 5.129 4.320 0.005 0.000 0.288 620 A C 0.642 178.482 177.584 0.427 0.000 1.094 620 A CA 1.004 53.225 52.037 0.306 0.000 0.828 620 A CB 0.880 19.970 19.000 0.150 0.000 1.091 620 A HN 1.103 nan 8.150 nan 0.000 0.493 621 H N -1.027 118.195 119.070 0.254 0.000 2.312 621 H HA 0.237 4.796 4.556 0.005 0.000 0.215 621 H C 0.676 176.212 175.328 0.346 0.000 0.870 621 H CA 0.748 56.901 56.048 0.175 0.000 0.982 621 H CB -0.055 29.652 29.762 -0.092 0.000 1.330 621 H HN 0.646 nan 8.280 nan 0.000 0.399 622 Q N 1.015 120.929 119.800 0.191 0.000 2.340 622 Q HA 0.074 4.417 4.340 0.005 0.000 0.249 622 Q C 1.200 177.166 176.000 -0.057 0.000 0.957 622 Q CA 0.425 56.272 55.803 0.073 0.000 0.882 622 Q CB 1.201 29.981 28.738 0.070 0.000 1.235 622 Q HN 0.576 nan 8.270 nan 0.000 0.439 623 E N 1.790 121.875 120.200 -0.191 0.000 2.166 623 E HA -0.056 4.298 4.350 0.005 0.000 0.192 623 E C 0.673 177.085 176.600 -0.312 0.000 0.967 623 E CA 0.808 56.872 56.400 -0.560 0.000 0.840 623 E CB 0.420 29.811 29.700 -0.514 0.000 0.795 623 E HN 0.564 nan 8.360 nan 0.000 0.470 624 V N 1.200 121.023 119.914 -0.151 0.000 2.599 624 V HA 0.025 4.148 4.120 0.005 0.000 0.237 624 V C 0.634 176.691 176.094 -0.062 0.000 1.081 624 V CA 0.449 62.694 62.300 -0.091 0.000 1.107 624 V CB -0.184 31.612 31.823 -0.046 0.000 0.808 624 V HN 0.169 nan 8.190 nan 0.000 0.486 625 N N 2.541 121.221 118.700 -0.034 0.000 2.968 625 N HA 0.286 5.029 4.740 0.005 0.000 0.271 625 N C -0.431 175.076 175.510 -0.004 0.000 1.174 625 N CA 0.105 53.148 53.050 -0.012 0.000 1.096 625 N CB 0.145 38.637 38.487 0.008 0.000 1.403 625 N HN 0.370 nan 8.380 nan 0.000 0.522 626 L N 0.884 122.090 121.223 -0.029 0.000 2.525 626 L HA -0.005 4.338 4.340 0.005 0.000 0.278 626 L C 1.208 178.079 176.870 0.002 0.000 1.218 626 L CA 0.289 55.113 54.840 -0.027 0.000 0.878 626 L CB 0.346 42.361 42.059 -0.074 0.000 1.127 626 L HN 0.223 nan 8.230 nan 0.000 0.492 627 E N 4.980 125.208 120.200 0.047 0.000 2.398 627 E HA -0.006 4.347 4.350 0.005 0.000 0.263 627 E C -1.329 175.283 176.600 0.020 0.000 1.046 627 E CA -1.260 55.203 56.400 0.104 0.000 0.908 627 E CB 0.483 30.364 29.700 0.302 0.000 0.963 627 E HN 0.439 nan 8.360 nan 0.000 0.431 628 P HA -0.223 nan 4.420 nan 0.000 0.224 628 P C 0.704 178.004 177.300 0.001 0.000 1.142 628 P CA 1.500 64.612 63.100 0.020 0.000 0.778 628 P CB 0.014 31.738 31.700 0.041 0.000 0.764 629 H N -0.282 118.784 119.070 -0.006 0.000 2.553 629 H HA 0.112 4.671 4.556 0.005 0.000 0.265 629 H C 0.605 175.924 175.328 -0.015 0.000 0.964 629 H CA -0.023 56.011 56.048 -0.024 0.000 1.156 629 H CB -1.034 28.692 29.762 -0.060 0.000 1.411 629 H HN -0.069 nan 8.280 nan 0.000 0.558 630 V N 0.453 119.906 119.914 -0.770 0.000 2.788 630 V HA 0.079 4.202 4.120 0.005 0.000 0.307 630 V C 0.037 176.006 176.094 -0.210 0.000 1.069 630 V CA -0.360 61.639 62.300 -0.500 0.000 1.173 630 V CB 0.591 32.230 31.823 -0.306 0.000 0.925 630 V HN 0.286 nan 8.190 nan 0.000 0.492 631 Q N 2.292 122.019 119.800 -0.122 0.000 2.256 631 Q HA 0.476 4.819 4.340 0.005 0.000 0.257 631 Q C -0.464 175.504 176.000 -0.054 0.000 0.936 631 Q CA -0.343 55.422 55.803 -0.064 0.000 0.903 631 Q CB 2.122 30.842 28.738 -0.030 0.000 1.263 631 Q HN 0.913 nan 8.270 nan 0.000 0.440 632 E N 3.780 123.952 120.200 -0.048 0.000 2.145 632 E HA 0.399 4.752 4.350 0.005 0.000 0.262 632 E C -1.362 175.219 176.600 -0.032 0.000 0.883 632 E CA -0.350 56.025 56.400 -0.042 0.000 0.748 632 E CB 0.792 30.463 29.700 -0.048 0.000 1.140 632 E HN 0.529 nan 8.360 nan 0.000 0.417 633 I N 3.185 123.741 120.570 -0.024 0.000 2.498 633 I HA 0.257 4.430 4.170 0.005 0.000 0.290 633 I C 0.015 176.122 176.117 -0.017 0.000 1.032 633 I CA -0.847 60.438 61.300 -0.025 0.000 1.073 633 I CB 2.107 40.089 38.000 -0.029 0.000 1.251 633 I HN 0.499 nan 8.210 nan 0.000 0.426 634 E N 4.232 124.420 120.200 -0.019 0.000 2.366 634 E HA 0.314 4.667 4.350 0.005 0.000 0.266 634 E C -1.035 175.563 176.600 -0.003 0.000 1.051 634 E CA -0.558 55.840 56.400 -0.002 0.000 0.884 634 E CB 1.341 31.034 29.700 -0.012 0.000 1.006 634 E HN 0.334 nan 8.360 nan 0.000 0.417 635 V N 3.725 123.662 119.914 0.038 0.000 2.530 635 V HA -0.004 4.119 4.120 0.005 0.000 0.282 635 V C 1.121 177.219 176.094 0.005 0.000 1.048 635 V CA 0.514 62.822 62.300 0.013 0.000 0.997 635 V CB 1.295 33.151 31.823 0.056 0.000 0.987 635 V HN 0.860 nan 8.190 nan 0.000 0.477 636 S N 3.942 119.616 115.700 -0.043 0.000 2.497 636 S HA 0.308 4.781 4.470 0.005 0.000 0.218 636 S C 0.661 175.251 174.600 -0.018 0.000 1.023 636 S CA -0.361 57.822 58.200 -0.029 0.000 0.913 636 S CB 0.435 63.607 63.200 -0.048 0.000 0.800 636 S HN 0.611 nan 8.310 nan 0.000 0.505 637 R N 0.377 120.864 120.500 -0.022 0.000 2.698 637 R HA 0.597 4.940 4.340 0.005 0.000 0.275 637 R C -1.725 174.595 176.300 0.033 0.000 1.001 637 R CA -0.562 55.540 56.100 0.004 0.000 0.896 637 R CB 1.534 31.949 30.300 0.193 0.000 1.218 637 R HN 0.224 nan 8.270 nan 0.000 0.462 638 L N 2.797 123.968 121.223 -0.086 0.000 2.406 638 L HA 0.524 4.867 4.340 0.005 0.000 0.270 638 L C -1.110 175.712 176.870 -0.081 0.000 0.982 638 L CA -0.579 54.261 54.840 0.000 0.000 0.843 638 L CB 1.144 43.177 42.059 -0.042 0.000 1.225 638 L HN 0.382 nan 8.230 nan 0.000 0.412 639 F N 3.913 123.992 119.950 0.214 0.000 2.402 639 F HA 0.408 4.938 4.527 0.006 0.000 0.355 639 F C -0.049 175.953 175.800 0.335 0.000 1.123 639 F CA -0.705 57.471 58.000 0.292 0.000 1.021 639 F CB 1.683 40.901 39.000 0.362 0.000 1.160 639 F HN 0.215 nan 8.300 nan 0.000 0.451 640 L N 4.173 125.595 121.223 0.331 0.000 2.290 640 L HA 0.353 4.696 4.340 0.005 0.000 0.284 640 L C 0.319 177.200 176.870 0.017 0.000 1.078 640 L CA -0.233 54.701 54.840 0.156 0.000 0.815 640 L CB 0.632 42.721 42.059 0.050 0.000 1.162 640 L HN 0.476 nan 8.230 nan 0.000 0.435 641 E N 7.667 127.651 120.200 -0.360 0.000 2.328 641 E HA 0.047 4.400 4.350 0.005 0.000 0.265 641 E C -1.971 174.335 176.600 -0.490 0.000 1.057 641 E CA -1.404 54.358 56.400 -1.063 0.000 0.916 641 E CB 1.147 30.054 29.700 -1.321 0.000 0.993 641 E HN 0.512 nan 8.360 nan 0.000 0.446 642 P HA -0.176 nan 4.420 nan 0.000 0.215 642 P C 1.352 178.581 177.300 -0.117 0.000 1.157 642 P CA 1.892 64.897 63.100 -0.158 0.000 0.863 642 P CB -0.133 31.521 31.700 -0.076 0.000 0.787 643 T N -2.584 111.901 114.554 -0.114 0.000 2.746 643 T HA -0.091 4.262 4.350 0.005 0.000 0.267 643 T C 2.038 176.734 174.700 -0.007 0.000 1.039 643 T CA 1.021 63.104 62.100 -0.029 0.000 1.142 643 T CB -0.407 68.469 68.868 0.013 0.000 0.866 643 T HN -0.025 nan 8.240 nan 0.000 0.444 644 R N 0.551 121.036 120.500 -0.024 0.000 2.287 644 R HA 0.280 4.623 4.340 0.005 0.000 0.197 644 R C 0.752 176.992 176.300 -0.100 0.000 0.900 644 R CA 0.274 56.356 56.100 -0.031 0.000 1.052 644 R CB 0.088 30.392 30.300 0.007 0.000 1.117 644 R HN 0.527 nan 8.270 nan 0.000 0.568 645 K N 1.052 121.351 120.400 -0.169 0.000 3.069 645 K HA -0.174 4.149 4.320 0.005 0.000 0.267 645 K C -0.307 176.212 176.600 -0.135 0.000 1.082 645 K CA 1.090 57.289 56.287 -0.147 0.000 0.782 645 K CB -0.831 31.625 32.500 -0.074 0.000 1.230 645 K HN 0.142 nan 8.250 nan 0.000 0.488 646 D N 0.217 120.493 120.400 -0.207 0.000 2.379 646 D HA 0.173 4.816 4.640 0.005 0.000 0.208 646 D C 0.902 177.093 176.300 -0.182 0.000 1.065 646 D CA 0.579 54.478 54.000 -0.168 0.000 0.848 646 D CB 0.302 40.999 40.800 -0.173 0.000 0.949 646 D HN 0.542 nan 8.370 nan 0.000 0.509 647 I N -3.009 117.416 120.570 -0.240 0.000 3.095 647 I HA 0.801 4.974 4.170 0.005 0.000 0.310 647 I C -1.568 174.523 176.117 -0.044 0.000 1.196 647 I CA -1.305 59.910 61.300 -0.143 0.000 0.985 647 I CB 2.578 40.463 38.000 -0.192 0.000 1.250 647 I HN -0.260 nan 8.210 nan 0.000 0.446 648 A N 3.637 126.516 122.820 0.098 0.000 2.549 648 A HA 0.793 5.116 4.320 0.005 0.000 0.297 648 A C -1.507 176.262 177.584 0.309 0.000 1.061 648 A CA -0.621 51.559 52.037 0.240 0.000 0.690 648 A CB 1.811 20.887 19.000 0.127 0.000 1.287 648 A HN 0.740 nan 8.150 nan 0.000 0.402 649 L N 1.697 123.192 121.223 0.454 0.000 2.307 649 L HA 0.504 4.847 4.340 0.005 0.000 0.282 649 L C -0.785 176.334 176.870 0.416 0.000 1.051 649 L CA -0.427 54.652 54.840 0.399 0.000 0.804 649 L CB 1.288 43.536 42.059 0.315 0.000 1.197 649 L HN 0.581 nan 8.230 nan 0.000 0.431 650 L N 4.018 125.402 121.223 0.269 0.000 2.280 650 L HA 0.448 4.791 4.340 0.005 0.000 0.287 650 L C -0.135 176.663 176.870 -0.120 0.000 1.023 650 L CA -0.586 54.309 54.840 0.093 0.000 0.819 650 L CB 1.444 43.498 42.059 -0.008 0.000 1.212 650 L HN 0.525 nan 8.230 nan 0.000 0.420 651 K N 3.901 124.077 120.400 -0.373 0.000 2.234 651 K HA 0.505 4.828 4.320 0.005 0.000 0.282 651 K C -0.685 175.634 176.600 -0.469 0.000 1.039 651 K CA -0.508 55.180 56.287 -0.999 0.000 0.928 651 K CB 0.920 32.723 32.500 -1.162 0.000 1.039 651 K HN 0.516 nan 8.250 nan 0.000 0.470 652 L N 3.549 124.511 121.223 -0.434 0.000 2.371 652 L HA 0.104 4.447 4.340 0.005 0.000 0.272 652 L C 1.469 178.231 176.870 -0.180 0.000 1.124 652 L CA -0.379 54.330 54.840 -0.219 0.000 0.816 652 L CB 1.527 43.491 42.059 -0.159 0.000 1.129 652 L HN 0.859 nan 8.230 nan 0.000 0.448 653 S N 0.844 116.480 115.700 -0.106 0.000 2.380 653 S HA -0.141 4.332 4.470 0.005 0.000 0.229 653 S C 0.702 175.261 174.600 -0.068 0.000 1.043 653 S CA 1.673 59.829 58.200 -0.074 0.000 1.038 653 S CB -0.102 63.070 63.200 -0.046 0.000 0.872 653 S HN 0.854 nan 8.310 nan 0.000 0.456 654 S N 0.275 115.935 115.700 -0.066 0.000 2.569 654 S HA 0.586 5.060 4.470 0.005 0.000 0.280 654 S C -3.338 171.230 174.600 -0.053 0.000 1.111 654 S CA -1.811 56.360 58.200 -0.048 0.000 0.887 654 S CB 1.994 65.176 63.200 -0.030 0.000 1.095 654 S HN -0.034 nan 8.310 nan 0.000 0.476 655 P HA 0.275 nan 4.420 nan 0.000 0.268 655 P C -0.269 177.025 177.300 -0.009 0.000 1.205 655 P CA -0.013 63.074 63.100 -0.022 0.000 0.771 655 P CB 0.338 32.042 31.700 0.005 0.000 0.858 656 A N 3.557 126.376 122.820 -0.001 0.000 2.407 656 A HA 0.251 4.574 4.320 0.005 0.000 0.248 656 A C 0.226 177.818 177.584 0.014 0.000 1.082 656 A CA -0.435 51.605 52.037 0.006 0.000 0.785 656 A CB -0.016 18.994 19.000 0.018 0.000 1.020 656 A HN 0.405 nan 8.150 nan 0.000 0.489 657 V N 4.308 124.227 119.914 0.008 0.000 2.455 657 V HA 0.087 4.210 4.120 0.005 0.000 0.273 657 V C 0.186 176.274 176.094 -0.010 0.000 1.045 657 V CA -0.311 61.996 62.300 0.011 0.000 0.976 657 V CB 0.565 32.394 31.823 0.010 0.000 0.993 657 V HN 0.599 nan 8.190 nan 0.000 0.475 658 I N 6.154 126.724 120.570 0.000 0.000 2.396 658 I HA 0.345 4.518 4.170 0.005 0.000 0.289 658 I C 0.762 176.754 176.117 -0.209 0.000 1.056 658 I CA 0.573 61.828 61.300 -0.076 0.000 1.365 658 I CB 0.805 38.827 38.000 0.037 0.000 1.407 658 I HN 0.865 nan 8.210 nan 0.000 0.509 659 T N 1.457 115.718 114.554 -0.489 0.000 2.645 659 T HA 0.305 4.658 4.350 0.005 0.000 0.273 659 T C 0.725 174.707 174.700 -1.196 0.000 0.960 659 T CA -0.556 61.177 62.100 -0.611 0.000 1.051 659 T CB 1.545 70.270 68.868 -0.237 0.000 1.366 659 T HN 0.513 nan 8.240 nan 0.000 0.536 660 D N -0.339 119.694 120.400 -0.612 0.000 2.348 660 D HA -0.009 4.634 4.640 0.005 0.000 0.216 660 D C 1.097 177.227 176.300 -0.284 0.000 0.970 660 D CA 0.626 54.427 54.000 -0.332 0.000 0.889 660 D CB -0.072 40.750 40.800 0.036 0.000 0.912 660 D HN 0.655 nan 8.370 nan 0.000 0.524 661 K N -0.331 119.891 120.400 -0.297 0.000 2.373 661 K HA 0.234 4.557 4.320 0.005 0.000 0.200 661 K C -0.342 176.205 176.600 -0.089 0.000 1.054 661 K CA -0.028 56.145 56.287 -0.190 0.000 1.065 661 K CB 2.239 34.538 32.500 -0.335 0.000 0.886 661 K HN -0.057 nan 8.250 nan 0.000 0.546 662 V N 2.826 122.642 119.914 -0.163 0.000 2.445 662 V HA 0.413 4.536 4.120 0.005 0.000 0.283 662 V C -0.955 175.059 176.094 -0.133 0.000 1.014 662 V CA -0.583 61.666 62.300 -0.084 0.000 0.852 662 V CB 1.309 33.110 31.823 -0.038 0.000 1.021 662 V HN 0.105 nan 8.190 nan 0.000 0.435 663 I N 6.255 126.811 120.570 -0.024 0.000 2.607 663 I HA 0.451 4.624 4.170 0.005 0.000 0.290 663 I C -2.720 173.591 176.117 0.323 0.000 1.129 663 I CA -2.065 59.289 61.300 0.089 0.000 1.042 663 I CB 3.525 41.593 38.000 0.115 0.000 1.242 663 I HN 0.375 nan 8.210 nan 0.000 0.421 664 P HA 0.194 nan 4.420 nan 0.000 0.272 664 P C -0.714 176.796 177.300 0.350 0.000 1.230 664 P CA -0.290 63.004 63.100 0.324 0.000 0.788 664 P CB 0.683 32.495 31.700 0.186 0.000 0.949 665 A N 1.220 124.108 122.820 0.114 0.000 2.302 665 A HA 0.384 4.707 4.320 0.005 0.000 0.285 665 A C 0.108 177.551 177.584 -0.235 0.000 1.105 665 A CA -0.289 51.450 52.037 -0.495 0.000 0.816 665 A CB -0.104 18.337 19.000 -0.931 0.000 1.067 665 A HN 0.598 nan 8.150 nan 0.000 0.489 666 c N 0.756 119.198 118.600 -0.264 0.000 2.520 666 c HA 0.523 5.096 4.570 0.005 0.000 0.376 666 c C 0.263 174.265 174.090 -0.146 0.000 1.268 666 c CA -0.358 55.883 56.329 -0.147 0.000 2.414 666 c CB 0.053 42.480 42.510 -0.138 0.000 2.521 666 c HN 0.727 nan 8.230 nan 0.000 0.618 667 L N 4.140 125.303 121.223 -0.100 0.000 2.322 667 L HA 0.562 4.905 4.340 0.005 0.000 0.279 667 L C -1.584 175.235 176.870 -0.085 0.000 1.036 667 L CA -1.721 53.074 54.840 -0.074 0.000 0.807 667 L CB 0.877 42.902 42.059 -0.055 0.000 1.226 667 L HN 0.531 nan 8.230 nan 0.000 0.433 668 P HA 0.215 nan 4.420 nan 0.000 0.276 668 P C -0.936 176.329 177.300 -0.057 0.000 1.261 668 P CA -0.520 62.522 63.100 -0.096 0.000 0.800 668 P CB 0.725 32.413 31.700 -0.020 0.000 1.066 669 S N -0.274 115.382 115.700 -0.074 0.000 2.548 669 S HA 0.290 4.763 4.470 0.005 0.000 0.277 669 S C -2.369 172.260 174.600 0.048 0.000 1.315 669 S CA -1.252 56.936 58.200 -0.019 0.000 1.050 669 S CB -0.710 62.477 63.200 -0.023 0.000 0.918 669 S HN 0.254 nan 8.310 nan 0.000 0.497 670 P HA -0.008 nan 4.420 nan 0.000 0.259 670 P C 0.264 177.586 177.300 0.037 0.000 1.155 670 P CA 0.908 64.021 63.100 0.023 0.000 0.759 670 P CB -0.261 31.439 31.700 0.001 0.000 0.753 671 N N -1.070 117.644 118.700 0.022 0.000 2.936 671 N HA -0.289 4.454 4.740 0.005 0.000 0.236 671 N C -0.030 175.500 175.510 0.033 0.000 0.930 671 N CA 0.136 53.189 53.050 0.005 0.000 0.966 671 N CB -1.548 36.927 38.487 -0.019 0.000 1.090 671 N HN 0.469 nan 8.380 nan 0.000 0.592 672 Y N 2.187 122.472 120.300 -0.026 0.000 2.904 672 Y HA -0.015 4.531 4.550 -0.007 0.000 0.336 672 Y C 0.288 176.178 175.900 -0.017 0.000 1.263 672 Y CA 0.560 58.646 58.100 -0.023 0.000 1.547 672 Y CB 0.378 38.823 38.460 -0.025 0.000 1.272 672 Y HN -0.016 nan 8.280 nan 0.000 0.596 673 M N 7.484 126.690 119.600 -0.655 0.000 2.078 673 M HA 0.226 4.709 4.480 0.005 0.000 0.320 673 M C -0.935 174.992 176.300 -0.621 0.000 0.969 673 M CA -0.876 54.172 55.300 -0.421 0.000 0.929 673 M CB 0.876 33.316 32.600 -0.267 0.000 1.504 673 M HN 0.326 nan 8.290 nan 0.000 0.419 674 V N 3.124 122.868 119.914 -0.283 0.000 2.617 674 V HA 0.102 4.225 4.120 0.005 0.000 0.304 674 V C 1.079 177.091 176.094 -0.137 0.000 1.040 674 V CA -0.271 61.963 62.300 -0.110 0.000 1.149 674 V CB 0.305 32.154 31.823 0.043 0.000 0.914 674 V HN 0.950 nan 8.190 nan 0.000 0.487 675 A N 3.855 126.616 122.820 -0.097 0.000 2.445 675 A HA 0.249 4.572 4.320 0.005 0.000 0.242 675 A C 0.341 177.895 177.584 -0.050 0.000 1.075 675 A CA -0.298 51.694 52.037 -0.075 0.000 0.777 675 A CB -0.003 18.975 19.000 -0.036 0.000 1.013 675 A HN 0.974 nan 8.150 nan 0.000 0.493 676 D N 0.144 120.512 120.400 -0.052 0.000 2.472 676 D HA 0.132 4.775 4.640 0.005 0.000 0.237 676 D C 1.049 177.319 176.300 -0.050 0.000 1.141 676 D CA 0.894 54.863 54.000 -0.052 0.000 0.875 676 D CB 0.299 41.071 40.800 -0.046 0.000 1.192 676 D HN 0.537 nan 8.370 nan 0.000 0.450 677 R N 0.993 121.451 120.500 -0.069 0.000 3.922 677 R HA -0.155 4.188 4.340 0.005 0.000 0.447 677 R C -0.351 175.914 176.300 -0.059 0.000 1.035 677 R CA 1.015 57.069 56.100 -0.077 0.000 1.289 677 R CB -2.930 27.334 30.300 -0.060 0.000 1.906 677 R HN 0.623 nan 8.270 nan 0.000 0.540 678 T N 2.790 117.322 114.554 -0.036 0.000 2.871 678 T HA 0.027 4.380 4.350 0.005 0.000 0.296 678 T C 0.509 175.193 174.700 -0.026 0.000 0.998 678 T CA 0.180 62.278 62.100 -0.003 0.000 1.162 678 T CB 0.696 69.578 68.868 0.024 0.000 0.947 678 T HN -0.038 nan 8.240 nan 0.000 0.536 679 E N 2.134 122.332 120.200 -0.004 0.000 2.289 679 E HA 0.325 4.678 4.350 0.005 0.000 0.278 679 E C -0.355 176.236 176.600 -0.016 0.000 1.032 679 E CA -0.169 56.196 56.400 -0.058 0.000 0.854 679 E CB 0.870 30.546 29.700 -0.039 0.000 1.046 679 E HN 0.620 nan 8.360 nan 0.000 0.409 680 c N 2.467 120.977 118.600 -0.150 0.000 3.044 680 c HA 0.630 5.204 4.570 0.005 0.000 0.315 680 c C -0.694 173.196 174.090 -0.333 0.000 1.320 680 c CA -0.817 55.486 56.329 -0.042 0.000 1.582 680 c CB 0.806 43.289 42.510 -0.044 0.000 2.039 680 c HN 0.609 nan 8.230 nan 0.000 0.466 681 F N 1.130 121.088 119.950 0.013 0.000 2.540 681 F HA 0.658 5.187 4.527 0.003 0.000 0.317 681 F C -0.031 175.622 175.800 -0.246 0.000 1.104 681 F CA -0.695 57.239 58.000 -0.111 0.000 0.913 681 F CB 1.177 40.058 39.000 -0.198 0.000 1.170 681 F HN 0.410 nan 8.300 nan 0.000 0.450 682 I N 2.967 123.493 120.570 -0.072 0.000 2.377 682 I HA 0.580 4.753 4.170 0.005 0.000 0.293 682 I C -0.465 175.552 176.117 -0.167 0.000 0.987 682 I CA -0.075 61.169 61.300 -0.094 0.000 1.185 682 I CB 1.188 39.199 38.000 0.018 0.000 1.341 682 I HN 0.771 nan 8.210 nan 0.000 0.455 683 T N 2.801 117.196 114.554 -0.265 0.000 2.924 683 T HA 0.974 5.327 4.350 0.005 0.000 0.291 683 T C -0.229 174.326 174.700 -0.242 0.000 1.045 683 T CA -0.564 61.306 62.100 -0.383 0.000 1.015 683 T CB 1.946 70.359 68.868 -0.759 0.000 1.103 683 T HN 1.058 nan 8.240 nan 0.000 0.496 684 G N -0.617 107.980 108.800 -0.338 0.000 2.321 684 G HA2 0.290 4.253 3.960 0.005 0.000 0.298 684 G HA3 0.290 4.253 3.960 0.005 0.000 0.298 684 G C -0.559 174.150 174.900 -0.317 0.000 1.385 684 G CA -0.761 44.188 45.100 -0.251 0.000 0.856 684 G HN 0.671 nan 8.290 nan 0.000 0.584 685 W N 0.338 121.611 121.300 -0.044 0.000 2.704 685 W HA 0.379 5.043 4.660 0.006 0.000 0.266 685 W C 1.472 178.013 176.519 0.035 0.000 1.266 685 W CA 1.299 58.578 57.345 -0.110 0.000 1.377 685 W CB 0.184 29.412 29.460 -0.388 0.000 1.082 685 W HN 1.643 nan 8.180 nan 0.000 0.608 686 G N 1.331 110.368 108.800 0.395 0.000 2.785 686 G HA2 -0.298 3.665 3.960 0.005 0.000 0.685 686 G HA3 -0.298 3.665 3.960 0.005 0.000 0.685 686 G C 0.238 175.346 174.900 0.346 0.000 1.480 686 G CA 0.013 45.325 45.100 0.354 0.000 0.915 686 G HN 0.293 nan 8.290 nan 0.000 0.576 687 E N -0.446 119.929 120.200 0.291 0.000 2.127 687 E HA 0.063 4.416 4.350 0.005 0.000 0.191 687 E C 1.789 178.477 176.600 0.147 0.000 0.964 687 E CA 0.689 57.231 56.400 0.236 0.000 0.832 687 E CB -0.051 29.783 29.700 0.223 0.000 0.790 687 E HN 0.983 nan 8.360 nan 0.000 0.465 688 T N 0.979 115.595 114.554 0.104 0.000 2.923 688 T HA -0.004 4.349 4.350 0.005 0.000 0.304 688 T C 0.177 174.921 174.700 0.073 0.000 1.044 688 T CA -0.094 62.048 62.100 0.069 0.000 1.141 688 T CB 0.806 69.703 68.868 0.048 0.000 1.023 688 T HN -0.168 nan 8.240 nan 0.000 0.533 689 Q N 1.092 120.928 119.800 0.059 0.000 2.387 689 Q HA 0.591 4.934 4.340 0.005 0.000 0.273 689 Q C 1.183 177.209 176.000 0.044 0.000 1.089 689 Q CA 0.123 55.956 55.803 0.052 0.000 0.824 689 Q CB 1.570 30.338 28.738 0.049 0.000 1.367 689 Q HN 1.226 nan 8.270 nan 0.000 0.443 690 G N 0.888 109.712 108.800 0.040 0.000 2.205 690 G HA2 -0.293 3.670 3.960 0.005 0.000 0.261 690 G HA3 -0.293 3.670 3.960 0.005 0.000 0.261 690 G C 0.386 175.319 174.900 0.055 0.000 0.980 690 G CA 0.720 45.845 45.100 0.042 0.000 0.632 690 G HN 0.744 nan 8.290 nan 0.000 0.533 691 T N -1.340 113.250 114.554 0.059 0.000 2.849 691 T HA 0.577 4.931 4.350 0.005 0.000 0.284 691 T C 0.478 175.245 174.700 0.112 0.000 1.004 691 T CA -0.201 61.954 62.100 0.091 0.000 1.021 691 T CB 1.610 70.530 68.868 0.085 0.000 1.013 691 T HN 1.295 nan 8.240 nan 0.000 0.527 692 F N 1.742 121.709 119.950 0.028 0.000 2.623 692 F HA 0.337 4.866 4.527 0.004 0.000 0.386 692 F C 1.443 177.265 175.800 0.037 0.000 1.068 692 F CA 0.660 58.678 58.000 0.031 0.000 1.265 692 F CB -0.788 38.228 39.000 0.026 0.000 1.026 692 F HN 1.167 nan 8.300 nan 0.000 0.568 693 G N 4.216 112.523 108.800 -0.822 0.000 2.225 693 G HA2 -0.093 3.870 3.960 0.005 0.000 0.267 693 G HA3 -0.093 3.870 3.960 0.005 0.000 0.267 693 G C 0.315 175.045 174.900 -0.285 0.000 1.024 693 G CA 0.121 44.800 45.100 -0.702 0.000 0.784 693 G HN 1.597 nan 8.290 nan 0.000 0.507 694 A N -0.572 122.165 122.820 -0.139 0.000 2.565 694 A HA 0.606 4.929 4.320 0.005 0.000 0.237 694 A C 2.089 179.659 177.584 -0.023 0.000 1.053 694 A CA 1.660 53.673 52.037 -0.040 0.000 0.755 694 A CB -0.112 18.887 19.000 -0.001 0.000 0.980 694 A HN 2.410 nan 8.150 nan 0.000 0.506 695 G N 0.796 109.614 108.800 0.029 0.000 2.175 695 G HA2 -0.218 3.745 3.960 0.005 0.000 0.265 695 G HA3 -0.218 3.745 3.960 0.005 0.000 0.265 695 G C -0.026 174.926 174.900 0.087 0.000 0.979 695 G CA 0.773 45.901 45.100 0.047 0.000 0.663 695 G HN 0.901 nan 8.290 nan 0.000 0.533 696 L N -0.363 120.873 121.223 0.020 0.000 2.362 696 L HA 0.618 4.961 4.340 0.005 0.000 0.271 696 L C 0.394 177.032 176.870 -0.387 0.000 1.002 696 L CA -1.455 53.265 54.840 -0.200 0.000 0.818 696 L CB 1.779 43.693 42.059 -0.242 0.000 1.298 696 L HN 0.069 nan 8.230 nan 0.000 0.420 697 L N 3.615 124.358 121.223 -0.800 0.000 2.534 697 L HA 0.105 4.448 4.340 0.005 0.000 0.271 697 L C -0.220 176.352 176.870 -0.496 0.000 1.178 697 L CA 0.892 55.085 54.840 -1.079 0.000 0.907 697 L CB -0.212 41.319 42.059 -0.881 0.000 1.164 697 L HN 0.504 nan 8.230 nan 0.000 0.482 698 K N 4.175 124.325 120.400 -0.416 0.000 2.306 698 K HA 0.655 4.978 4.320 0.005 0.000 0.236 698 K C -1.075 175.454 176.600 -0.118 0.000 1.013 698 K CA -0.813 55.375 56.287 -0.166 0.000 0.857 698 K CB 1.869 34.300 32.500 -0.115 0.000 1.214 698 K HN 0.724 nan 8.250 nan 0.000 0.449 699 E N -0.362 119.854 120.200 0.027 0.000 2.383 699 E HA 0.718 5.071 4.350 0.005 0.000 0.275 699 E C -1.801 174.896 176.600 0.162 0.000 0.918 699 E CA -1.327 55.103 56.400 0.050 0.000 0.764 699 E CB 2.079 31.893 29.700 0.190 0.000 1.252 699 E HN 0.520 nan 8.360 nan 0.000 0.449 700 A N 2.110 125.021 122.820 0.150 0.000 2.427 700 A HA 0.381 4.704 4.320 0.005 0.000 0.298 700 A C -1.088 176.509 177.584 0.022 0.000 1.036 700 A CA -0.722 51.388 52.037 0.122 0.000 0.701 700 A CB 1.927 20.976 19.000 0.082 0.000 1.250 700 A HN 0.640 nan 8.150 nan 0.000 0.412 701 Q N 1.801 121.549 119.800 -0.087 0.000 2.279 701 Q HA 0.642 4.985 4.340 0.005 0.000 0.256 701 Q C -1.563 174.298 176.000 -0.231 0.000 0.937 701 Q CA -0.083 55.420 55.803 -0.501 0.000 0.933 701 Q CB 0.552 29.003 28.738 -0.478 0.000 1.189 701 Q HN 0.694 nan 8.270 nan 0.000 0.417 702 L N 7.150 128.203 121.223 -0.283 0.000 2.410 702 L HA 0.616 4.959 4.340 0.005 0.000 0.270 702 L C -2.322 174.422 176.870 -0.210 0.000 0.983 702 L CA -2.206 52.543 54.840 -0.151 0.000 0.822 702 L CB 2.286 44.276 42.059 -0.115 0.000 1.285 702 L HN 0.644 nan 8.230 nan 0.000 0.409 703 P HA 0.191 nan 4.420 nan 0.000 0.286 703 P C -0.571 176.628 177.300 -0.168 0.000 1.261 703 P CA -0.409 62.560 63.100 -0.219 0.000 0.821 703 P CB 2.173 33.692 31.700 -0.301 0.000 1.013 704 V N 4.017 123.857 119.914 -0.123 0.000 2.614 704 V HA 0.082 4.205 4.120 0.005 0.000 0.291 704 V C 0.719 176.756 176.094 -0.094 0.000 1.049 704 V CA 0.087 62.331 62.300 -0.094 0.000 1.038 704 V CB 0.336 32.121 31.823 -0.063 0.000 0.980 704 V HN 0.377 nan 8.190 nan 0.000 0.481 705 I N 4.242 124.764 120.570 -0.081 0.000 2.354 705 I HA 0.306 4.479 4.170 0.005 0.000 0.286 705 I C 0.440 176.523 176.117 -0.057 0.000 1.007 705 I CA -0.471 60.771 61.300 -0.097 0.000 1.167 705 I CB 1.107 39.019 38.000 -0.147 0.000 1.320 705 I HN 0.746 nan 8.210 nan 0.000 0.458 706 E N 5.347 125.516 120.200 -0.051 0.000 2.534 706 E HA -0.087 4.266 4.350 0.005 0.000 0.264 706 E C 0.986 177.580 176.600 -0.011 0.000 0.981 706 E CA 0.282 56.662 56.400 -0.032 0.000 0.948 706 E CB 0.704 30.385 29.700 -0.031 0.000 0.934 706 E HN 0.539 nan 8.360 nan 0.000 0.459 707 N N 3.143 121.844 118.700 0.000 0.000 2.094 707 N HA -0.228 4.515 4.740 0.005 0.000 0.191 707 N C 1.305 176.836 175.510 0.034 0.000 1.023 707 N CA 1.406 54.469 53.050 0.021 0.000 0.857 707 N CB -0.007 38.491 38.487 0.019 0.000 1.013 707 N HN 0.408 nan 8.380 nan 0.000 0.426 708 K N 0.574 120.990 120.400 0.026 0.000 2.103 708 K HA -0.103 4.220 4.320 0.005 0.000 0.207 708 K C 2.050 178.690 176.600 0.067 0.000 1.048 708 K CA 0.831 57.142 56.287 0.039 0.000 0.930 708 K CB -0.158 32.358 32.500 0.026 0.000 0.716 708 K HN 0.043 nan 8.250 nan 0.000 0.444 709 V N 0.189 120.140 119.914 0.061 0.000 2.535 709 V HA -0.189 3.934 4.120 0.005 0.000 0.246 709 V C 2.062 178.257 176.094 0.168 0.000 1.045 709 V CA 1.525 63.889 62.300 0.106 0.000 1.058 709 V CB 0.088 31.942 31.823 0.051 0.000 0.689 709 V HN 0.556 nan 8.190 nan 0.000 0.461 710 c N 1.103 119.748 118.600 0.076 0.000 2.425 710 c HA -0.134 4.439 4.570 0.005 0.000 0.277 710 c C 2.387 176.589 174.090 0.187 0.000 1.280 710 c CA 1.834 58.211 56.329 0.080 0.000 1.744 710 c CB -1.993 40.533 42.510 0.026 0.000 1.989 710 c HN 0.748 nan 8.230 nan 0.000 0.491 711 N N -0.513 118.272 118.700 0.141 0.000 2.521 711 N HA 0.046 4.789 4.740 0.005 0.000 0.188 711 N C 0.440 176.031 175.510 0.136 0.000 1.146 711 N CA -0.140 52.983 53.050 0.121 0.000 0.893 711 N CB 0.019 38.556 38.487 0.083 0.000 0.975 711 N HN 0.547 nan 8.380 nan 0.000 0.451 712 R N 0.044 120.657 120.500 0.187 0.000 2.756 712 R HA -0.117 4.226 4.340 0.005 0.000 0.264 712 R C 0.901 177.245 176.300 0.074 0.000 1.026 712 R CA -0.020 56.161 56.100 0.135 0.000 1.121 712 R CB 0.258 30.641 30.300 0.137 0.000 0.999 712 R HN 0.264 nan 8.270 nan 0.000 0.449 713 Y N 2.042 122.315 120.300 -0.045 0.000 2.315 713 Y HA -0.224 4.329 4.550 0.005 0.000 0.288 713 Y C 1.383 177.198 175.900 -0.141 0.000 1.154 713 Y CA 1.719 59.780 58.100 -0.065 0.000 1.229 713 Y CB 0.200 38.625 38.460 -0.058 0.000 0.980 713 Y HN 0.583 nan 8.280 nan 0.000 0.540 714 E N -0.634 119.359 120.200 -0.345 0.000 2.347 714 E HA -0.097 4.256 4.350 0.005 0.000 0.196 714 E C 1.070 177.215 176.600 -0.760 0.000 1.008 714 E CA 1.001 57.014 56.400 -0.645 0.000 0.852 714 E CB -0.443 28.783 29.700 -0.790 0.000 0.783 714 E HN 0.573 nan 8.360 nan 0.000 0.505 715 F N -0.438 119.453 119.950 -0.097 0.000 2.223 715 F HA 0.162 4.692 4.527 0.006 0.000 0.229 715 F C 1.757 177.511 175.800 -0.077 0.000 1.066 715 F CA -0.499 57.460 58.000 -0.069 0.000 1.199 715 F CB 0.033 39.020 39.000 -0.021 0.000 1.539 715 F HN -0.192 nan 8.300 nan 0.000 0.554 716 L N 1.037 122.372 121.223 0.186 0.000 2.607 716 L HA 0.144 4.487 4.340 0.005 0.000 0.228 716 L C 0.064 176.957 176.870 0.037 0.000 1.123 716 L CA 0.369 55.258 54.840 0.082 0.000 0.890 716 L CB -1.639 40.473 42.059 0.090 0.000 1.103 716 L HN 0.477 nan 8.230 nan 0.000 0.468 717 N N 1.977 120.686 118.700 0.014 0.000 2.698 717 N HA -0.242 4.502 4.740 0.005 0.000 0.258 717 N C 1.128 176.679 175.510 0.067 0.000 0.978 717 N CA 1.077 54.143 53.050 0.027 0.000 0.777 717 N CB -0.901 37.550 38.487 -0.059 0.000 0.907 717 N HN 0.606 nan 8.380 nan 0.000 0.543 718 G N -0.511 108.333 108.800 0.073 0.000 2.155 718 G HA2 -0.369 3.594 3.960 0.005 0.000 0.257 718 G HA3 -0.369 3.594 3.960 0.005 0.000 0.257 718 G C 1.116 176.045 174.900 0.050 0.000 0.983 718 G CA 0.587 45.724 45.100 0.063 0.000 0.676 718 G HN 0.520 nan 8.290 nan 0.000 0.528 719 R N -0.375 120.152 120.500 0.045 0.000 2.200 719 R HA 0.168 4.511 4.340 0.005 0.000 0.208 719 R C 1.568 177.891 176.300 0.038 0.000 1.033 719 R CA 0.884 57.006 56.100 0.036 0.000 1.000 719 R CB -0.696 29.620 30.300 0.027 0.000 0.906 719 R HN 0.873 nan 8.270 nan 0.000 0.462 720 V N 2.937 122.878 119.914 0.046 0.000 2.488 720 V HA 0.104 4.227 4.120 0.005 0.000 0.277 720 V C -0.009 176.114 176.094 0.047 0.000 1.046 720 V CA -0.478 61.851 62.300 0.049 0.000 0.986 720 V CB 1.168 33.025 31.823 0.057 0.000 0.989 720 V HN 0.104 nan 8.190 nan 0.000 0.475 721 Q N 3.923 123.753 119.800 0.050 0.000 2.308 721 Q HA 0.329 4.672 4.340 0.005 0.000 0.207 721 Q C 1.494 177.522 176.000 0.047 0.000 1.035 721 Q CA 0.407 56.238 55.803 0.046 0.000 1.008 721 Q CB 0.988 29.758 28.738 0.053 0.000 1.168 721 Q HN 1.002 nan 8.270 nan 0.000 0.565 722 S N -1.344 114.375 115.700 0.032 0.000 2.461 722 S HA -0.087 4.386 4.470 0.005 0.000 0.228 722 S C 1.350 175.969 174.600 0.031 0.000 1.005 722 S CA 1.077 59.288 58.200 0.018 0.000 0.942 722 S CB -0.487 62.708 63.200 -0.008 0.000 0.776 722 S HN 0.685 nan 8.310 nan 0.000 0.514 723 T N -0.291 114.299 114.554 0.059 0.000 3.317 723 T HA 0.347 4.700 4.350 0.005 0.000 0.250 723 T C 0.033 174.877 174.700 0.240 0.000 1.106 723 T CA -0.257 61.923 62.100 0.133 0.000 0.986 723 T CB -0.387 68.607 68.868 0.210 0.000 1.010 723 T HN 0.521 nan 8.240 nan 0.000 0.560 724 E N 0.352 120.641 120.200 0.147 0.000 2.433 724 E HA 0.788 5.141 4.350 0.005 0.000 0.273 724 E C -1.239 175.433 176.600 0.121 0.000 0.950 724 E CA -1.156 55.331 56.400 0.145 0.000 0.796 724 E CB 2.436 32.201 29.700 0.108 0.000 1.330 724 E HN 0.238 nan 8.360 nan 0.000 0.455 725 L N -0.598 120.711 121.223 0.144 0.000 2.465 725 L HA 0.729 5.072 4.340 0.005 0.000 0.257 725 L C -1.738 175.237 176.870 0.175 0.000 0.988 725 L CA -0.640 54.274 54.840 0.123 0.000 0.827 725 L CB 1.815 43.938 42.059 0.107 0.000 1.397 725 L HN 0.737 nan 8.230 nan 0.000 0.410 726 c N 2.578 121.249 118.600 0.118 0.000 2.454 726 c HA 0.998 5.571 4.570 0.005 0.000 0.336 726 c C 0.214 174.356 174.090 0.088 0.000 1.189 726 c CA -0.260 56.154 56.329 0.141 0.000 1.877 726 c CB 0.969 43.513 42.510 0.056 0.000 2.348 726 c HN 0.942 nan 8.230 nan 0.000 0.508 727 A N 1.607 124.512 122.820 0.141 0.000 2.488 727 A HA 0.941 5.264 4.320 0.005 0.000 0.295 727 A C -0.460 177.172 177.584 0.080 0.000 1.045 727 A CA 0.402 52.450 52.037 0.018 0.000 0.703 727 A CB 1.071 19.957 19.000 -0.191 0.000 1.271 727 A HN 2.368 nan 8.150 nan 0.000 0.400 728 G N 1.177 109.979 108.800 0.003 0.000 2.379 728 G HA2 0.431 4.394 3.960 0.005 0.000 0.609 728 G HA3 0.431 4.394 3.960 0.005 0.000 0.609 728 G C -1.085 173.838 174.900 0.038 0.000 1.484 728 G CA -1.017 44.133 45.100 0.084 0.000 0.921 728 G HN 1.328 nan 8.290 nan 0.000 0.658 729 H N 0.948 119.979 119.070 -0.066 0.000 3.001 729 H HA 0.229 4.789 4.556 0.007 0.000 0.334 729 H C 1.853 177.109 175.328 -0.120 0.000 1.034 729 H CA -0.049 55.949 56.048 -0.083 0.000 1.420 729 H CB 0.783 30.516 29.762 -0.049 0.000 1.405 729 H HN 0.407 nan 8.280 nan 0.000 0.593 730 L N 1.138 122.306 121.223 -0.091 0.000 2.456 730 L HA 0.091 4.434 4.340 0.005 0.000 0.224 730 L C 0.710 177.607 176.870 0.045 0.000 1.148 730 L CA 0.817 55.498 54.840 -0.266 0.000 0.825 730 L CB -0.194 41.566 42.059 -0.497 0.000 0.937 730 L HN 0.678 nan 8.230 nan 0.000 0.450 731 A N -2.085 120.790 122.820 0.091 0.000 2.589 731 A HA 0.558 4.881 4.320 0.005 0.000 0.296 731 A C 0.599 178.221 177.584 0.063 0.000 1.062 731 A CA 0.205 52.303 52.037 0.102 0.000 0.686 731 A CB 1.212 20.278 19.000 0.111 0.000 1.282 731 A HN 0.163 nan 8.150 nan 0.000 0.404 732 G N 0.328 109.139 108.800 0.018 0.000 2.234 732 G HA2 0.039 4.002 3.960 0.005 0.000 0.260 732 G HA3 0.039 4.002 3.960 0.005 0.000 0.260 732 G C 1.336 176.168 174.900 -0.114 0.000 0.987 732 G CA 0.936 46.007 45.100 -0.047 0.000 0.625 732 G HN 2.292 nan 8.290 nan 0.000 0.532 733 G N -0.341 108.417 108.800 -0.070 0.000 2.744 733 G HA2 0.438 4.402 3.960 0.005 0.000 0.257 733 G HA3 0.438 4.402 3.960 0.005 0.000 0.257 733 G C 0.493 175.358 174.900 -0.058 0.000 1.244 733 G CA 0.821 45.873 45.100 -0.079 0.000 0.916 733 G HN 0.717 nan 8.290 nan 0.000 0.564 734 T N -0.374 114.159 114.554 -0.036 0.000 2.918 734 T HA 0.197 4.550 4.350 0.005 0.000 0.302 734 T C 0.156 174.844 174.700 -0.020 0.000 1.045 734 T CA 0.354 62.439 62.100 -0.025 0.000 1.114 734 T CB 1.215 70.080 68.868 -0.004 0.000 0.965 734 T HN 0.506 nan 8.240 nan 0.000 0.540 735 D N 1.374 121.757 120.400 -0.028 0.000 3.133 735 D HA 0.390 5.033 4.640 0.005 0.000 0.288 735 D C -0.427 175.841 176.300 -0.053 0.000 1.346 735 D CA -0.086 53.893 54.000 -0.034 0.000 0.934 735 D CB -0.086 40.697 40.800 -0.029 0.000 1.042 735 D HN 0.429 nan 8.370 nan 0.000 0.506 736 S N -0.247 115.412 115.700 -0.068 0.000 2.578 736 S HA 0.316 4.789 4.470 0.005 0.000 0.272 736 S C -1.175 173.325 174.600 -0.168 0.000 1.145 736 S CA -0.826 57.304 58.200 -0.118 0.000 0.835 736 S CB 0.362 63.512 63.200 -0.084 0.000 1.104 736 S HN 0.184 nan 8.310 nan 0.000 0.458 737 c N 3.190 121.582 118.600 -0.346 0.000 2.499 737 c HA 0.511 5.084 4.570 0.005 0.000 0.386 737 c C 0.670 174.598 174.090 -0.269 0.000 1.293 737 c CA -0.402 55.586 56.329 -0.568 0.000 1.884 737 c CB -0.554 41.071 42.510 -1.474 0.000 2.509 737 c HN 0.833 nan 8.230 nan 0.000 0.566 738 Q N 1.451 121.316 119.800 0.108 0.000 2.221 738 Q HA 0.550 4.893 4.340 0.005 0.000 0.242 738 Q C 1.024 177.338 176.000 0.523 0.000 0.940 738 Q CA 0.480 56.450 55.803 0.278 0.000 0.896 738 Q CB 1.218 30.099 28.738 0.237 0.000 1.226 738 Q HN 1.073 nan 8.270 nan 0.000 0.463 739 G N 1.651 110.655 108.800 0.339 0.000 2.596 739 G HA2 -0.261 3.702 3.960 0.005 0.000 0.295 739 G HA3 -0.261 3.702 3.960 0.005 0.000 0.295 739 G C -0.782 174.394 174.900 0.460 0.000 1.240 739 G CA 0.114 45.384 45.100 0.282 0.000 0.985 739 G HN 0.690 nan 8.290 nan 0.000 0.555 740 D N -0.422 120.123 120.400 0.241 0.000 2.490 740 D HA 0.517 5.160 4.640 0.005 0.000 0.232 740 D C 0.028 175.970 176.300 -0.596 0.000 1.053 740 D CA 0.167 54.198 54.000 0.051 0.000 0.914 740 D CB 1.722 42.636 40.800 0.190 0.000 1.431 740 D HN 0.557 nan 8.370 nan 0.000 0.483 741 S N -0.445 114.522 115.700 -1.222 0.000 2.544 741 S HA 0.316 4.789 4.470 0.005 0.000 0.290 741 S C 1.290 175.632 174.600 -0.429 0.000 1.276 741 S CA 1.170 58.731 58.200 -1.065 0.000 1.075 741 S CB -0.141 62.679 63.200 -0.632 0.000 0.849 741 S HN 0.737 nan 8.310 nan 0.000 0.494 742 G N 3.289 111.903 108.800 -0.309 0.000 2.179 742 G HA2 -0.188 3.776 3.960 0.005 0.000 0.260 742 G HA3 -0.188 3.776 3.960 0.005 0.000 0.260 742 G C 0.595 175.458 174.900 -0.061 0.000 0.977 742 G CA 0.173 45.191 45.100 -0.136 0.000 0.641 742 G HN 1.310 nan 8.290 nan 0.000 0.533 743 G N 0.605 109.365 108.800 -0.067 0.000 2.634 743 G HA2 0.573 4.536 3.960 0.005 0.000 0.255 743 G HA3 0.573 4.536 3.960 0.005 0.000 0.255 743 G C -1.730 173.204 174.900 0.056 0.000 1.205 743 G CA -0.225 44.889 45.100 0.023 0.000 0.884 743 G HN 0.327 nan 8.290 nan 0.000 0.549 744 P HA 0.253 nan 4.420 nan 0.000 0.277 744 P C -0.920 176.385 177.300 0.008 0.000 1.240 744 P CA -0.494 62.643 63.100 0.061 0.000 0.798 744 P CB 1.760 33.541 31.700 0.135 0.000 0.979 745 L N 4.315 125.528 121.223 -0.016 0.000 2.401 745 L HA 0.332 4.675 4.340 0.005 0.000 0.263 745 L C -0.647 176.196 176.870 -0.046 0.000 1.004 745 L CA -0.827 53.945 54.840 -0.113 0.000 0.881 745 L CB 0.943 42.832 42.059 -0.282 0.000 1.219 745 L HN 0.184 nan 8.230 nan 0.000 0.441 746 V N 1.117 121.041 119.914 0.016 0.000 2.630 746 V HA 0.768 4.891 4.120 0.005 0.000 0.305 746 V C -0.361 175.913 176.094 0.300 0.000 1.046 746 V CA -0.594 61.784 62.300 0.130 0.000 0.934 746 V CB 1.374 33.312 31.823 0.191 0.000 1.003 746 V HN 0.774 nan 8.190 nan 0.000 0.451 747 c N 4.539 123.313 118.600 0.291 0.000 2.397 747 c HA 0.542 5.115 4.570 0.005 0.000 0.325 747 c C -0.204 174.026 174.090 0.233 0.000 1.201 747 c CA -0.759 55.748 56.329 0.296 0.000 1.377 747 c CB 0.529 43.124 42.510 0.141 0.000 2.038 747 c HN 0.945 nan 8.230 nan 0.000 0.457 748 F N 3.233 123.213 119.950 0.051 0.000 2.529 748 F HA 0.331 4.861 4.527 0.006 0.000 0.365 748 F C 0.639 176.348 175.800 -0.152 0.000 1.102 748 F CA 0.885 58.683 58.000 -0.338 0.000 1.271 748 F CB 0.464 39.186 39.000 -0.464 0.000 1.120 748 F HN 0.733 nan 8.300 nan 0.000 0.579 749 E N 5.345 125.062 120.200 -0.806 0.000 2.287 749 E HA 0.289 4.642 4.350 0.005 0.000 0.274 749 E C -0.085 176.094 176.600 -0.702 0.000 0.896 749 E CA -0.733 55.357 56.400 -0.517 0.000 0.788 749 E CB 1.317 30.818 29.700 -0.333 0.000 1.244 749 E HN 0.668 nan 8.360 nan 0.000 0.408 750 K N 2.467 122.600 120.400 -0.446 0.000 8.640 750 K HA -0.292 4.031 4.320 0.005 0.000 0.409 750 K C 0.753 177.113 176.600 -0.399 0.000 0.538 750 K CA 2.423 58.525 56.287 -0.307 0.000 1.437 750 K CB -1.451 30.910 32.500 -0.232 0.000 0.799 750 K HN 0.658 nan 8.250 nan 0.000 1.060 751 D N 0.856 121.007 120.400 -0.416 0.000 2.355 751 D HA 0.064 4.707 4.640 0.005 0.000 0.206 751 D C -0.137 175.958 176.300 -0.341 0.000 1.010 751 D CA 0.877 54.728 54.000 -0.249 0.000 0.875 751 D CB 0.397 41.119 40.800 -0.131 0.000 0.966 751 D HN 0.356 nan 8.370 nan 0.000 0.512 752 K N -1.442 118.524 120.400 -0.722 0.000 2.556 752 K HA 0.131 4.454 4.320 0.005 0.000 0.289 752 K C -1.404 174.867 176.600 -0.549 0.000 1.040 752 K CA -0.734 55.295 56.287 -0.430 0.000 0.894 752 K CB 0.142 32.580 32.500 -0.103 0.000 1.547 752 K HN -0.175 nan 8.250 nan 0.000 0.417 753 Y N 0.786 121.081 120.300 -0.009 0.000 2.336 753 Y HA 0.419 4.976 4.550 0.011 0.000 0.335 753 Y C 0.359 176.112 175.900 -0.246 0.000 1.046 753 Y CA -0.407 57.691 58.100 -0.003 0.000 1.198 753 Y CB 0.997 39.561 38.460 0.172 0.000 1.182 753 Y HN 0.234 nan 8.280 nan 0.000 0.502 754 I N 4.785 125.318 120.570 -0.061 0.000 2.441 754 I HA 0.161 4.334 4.170 0.005 0.000 0.295 754 I C -0.765 175.288 176.117 -0.106 0.000 0.994 754 I CA -1.156 60.059 61.300 -0.142 0.000 1.144 754 I CB 1.810 39.714 38.000 -0.161 0.000 1.314 754 I HN 0.373 nan 8.210 nan 0.000 0.445 755 L N 6.932 128.058 121.223 -0.162 0.000 2.433 755 L HA 0.101 4.444 4.340 0.005 0.000 0.284 755 L C 1.025 177.883 176.870 -0.021 0.000 1.120 755 L CA 0.647 55.422 54.840 -0.107 0.000 0.879 755 L CB 0.072 42.059 42.059 -0.119 0.000 1.232 755 L HN 0.559 nan 8.230 nan 0.000 0.454 756 Q N 3.602 123.407 119.800 0.008 0.000 2.373 756 Q HA 0.366 4.709 4.340 0.005 0.000 0.210 756 Q C 0.628 176.666 176.000 0.063 0.000 0.913 756 Q CA 0.717 56.550 55.803 0.050 0.000 0.911 756 Q CB 0.829 29.603 28.738 0.061 0.000 1.040 756 Q HN 0.767 nan 8.270 nan 0.000 0.521 757 G N -0.378 108.442 108.800 0.033 0.000 2.642 757 G HA2 0.553 4.516 3.960 0.005 0.000 0.293 757 G HA3 0.553 4.516 3.960 0.005 0.000 0.293 757 G C -1.465 173.509 174.900 0.123 0.000 1.341 757 G CA -0.348 44.807 45.100 0.091 0.000 0.916 757 G HN -0.066 nan 8.290 nan 0.000 0.474 758 V N 0.391 120.413 119.914 0.180 0.000 2.604 758 V HA 0.474 4.597 4.120 0.005 0.000 0.305 758 V C 0.240 176.449 176.094 0.191 0.000 1.043 758 V CA -0.668 61.711 62.300 0.132 0.000 0.888 758 V CB 1.981 33.837 31.823 0.054 0.000 0.995 758 V HN 0.848 nan 8.190 nan 0.000 0.429 759 T N 2.964 117.609 114.554 0.152 0.000 2.901 759 T HA 0.307 4.660 4.350 0.005 0.000 0.301 759 T C 0.171 174.739 174.700 -0.220 0.000 1.012 759 T CA 0.037 62.144 62.100 0.011 0.000 1.135 759 T CB 0.875 69.716 68.868 -0.046 0.000 0.936 759 T HN 0.634 nan 8.240 nan 0.000 0.539 760 S N 1.985 117.516 115.700 -0.281 0.000 2.423 760 S HA 0.197 4.670 4.470 0.005 0.000 0.213 760 S C 0.449 174.968 174.600 -0.135 0.000 1.131 760 S CA -0.796 57.264 58.200 -0.233 0.000 1.155 760 S CB 0.046 63.168 63.200 -0.131 0.000 1.202 760 S HN 0.725 nan 8.310 nan 0.000 0.441 761 W N 2.609 123.816 121.300 -0.155 0.000 2.359 761 W HA -0.030 4.633 4.660 0.004 0.000 0.275 761 W C 2.041 178.457 176.519 -0.172 0.000 1.217 761 W CA 1.088 58.334 57.345 -0.165 0.000 1.196 761 W CB -1.241 28.153 29.460 -0.110 0.000 1.129 761 W HN 0.801 nan 8.180 nan 0.000 0.566 762 G N 0.711 109.523 108.800 0.019 0.000 2.450 762 G HA2 -0.212 3.751 3.960 0.005 0.000 0.220 762 G HA3 -0.212 3.751 3.960 0.005 0.000 0.220 762 G C 1.580 176.461 174.900 -0.031 0.000 1.130 762 G CA 0.787 45.857 45.100 -0.050 0.000 0.760 762 G HN 0.238 nan 8.290 nan 0.000 0.557 763 L N 0.055 121.254 121.223 -0.040 0.000 2.291 763 L HA 0.275 4.618 4.340 0.005 0.000 0.214 763 L C 1.291 178.141 176.870 -0.033 0.000 1.120 763 L CA 0.590 55.407 54.840 -0.038 0.000 0.799 763 L CB -0.566 41.460 42.059 -0.054 0.000 0.925 763 L HN 0.384 nan 8.230 nan 0.000 0.446 764 G N -1.122 107.657 108.800 -0.035 0.000 2.462 764 G HA2 0.033 3.996 3.960 0.005 0.000 0.424 764 G HA3 0.033 3.996 3.960 0.005 0.000 0.424 764 G C -1.129 173.742 174.900 -0.048 0.000 1.573 764 G CA -1.077 44.004 45.100 -0.032 0.000 0.913 764 G HN -0.051 nan 8.290 nan 0.000 0.672 765 c N 1.173 119.746 118.600 -0.046 0.000 2.358 765 c HA 0.911 5.484 4.570 0.005 0.000 0.354 765 c C 1.347 175.420 174.090 -0.029 0.000 1.183 765 c CA 0.248 56.540 56.329 -0.061 0.000 2.150 765 c CB 1.190 43.606 42.510 -0.157 0.000 2.361 765 c HN 1.583 nan 8.230 nan 0.000 0.535 766 A N 2.546 125.367 122.820 0.001 0.000 2.440 766 A HA 0.535 4.859 4.320 0.005 0.000 0.251 766 A C 0.258 177.843 177.584 0.002 0.000 1.089 766 A CA 0.233 52.285 52.037 0.024 0.000 0.779 766 A CB 0.225 19.261 19.000 0.059 0.000 1.022 766 A HN 0.816 nan 8.150 nan 0.000 0.492 767 R N 1.914 122.423 120.500 0.015 0.000 2.797 767 R HA 0.398 4.741 4.340 0.005 0.000 0.251 767 R C -2.046 174.267 176.300 0.022 0.000 1.107 767 R CA -2.396 53.709 56.100 0.009 0.000 1.084 767 R CB -0.126 30.183 30.300 0.015 0.000 1.205 767 R HN 0.348 nan 8.270 nan 0.000 0.515 768 P HA -0.119 nan 4.420 nan 0.000 0.218 768 P C 0.381 177.710 177.300 0.050 0.000 1.148 768 P CA 1.421 64.531 63.100 0.017 0.000 0.822 768 P CB 0.230 31.934 31.700 0.008 0.000 0.784 769 N N -1.836 116.912 118.700 0.080 0.000 2.275 769 N HA 0.096 4.840 4.740 0.005 0.000 0.236 769 N C -0.249 175.418 175.510 0.262 0.000 1.154 769 N CA 0.033 53.180 53.050 0.161 0.000 0.866 769 N CB 0.367 38.935 38.487 0.134 0.000 1.093 769 N HN 0.077 nan 8.380 nan 0.000 0.515 770 K N 0.956 121.445 120.400 0.149 0.000 2.535 770 K HA 0.416 4.740 4.320 0.005 0.000 0.251 770 K C -2.976 173.649 176.600 0.041 0.000 0.942 770 K CA -1.429 54.944 56.287 0.144 0.000 0.798 770 K CB 3.269 35.846 32.500 0.127 0.000 1.267 770 K HN -0.040 nan 8.250 nan 0.000 0.434 771 P HA 0.127 nan 4.420 nan 0.000 0.279 771 P C -0.186 177.152 177.300 0.062 0.000 1.276 771 P CA -0.314 62.793 63.100 0.012 0.000 0.801 771 P CB 0.739 32.411 31.700 -0.046 0.000 1.127 772 G N -0.836 108.042 108.800 0.131 0.000 2.528 772 G HA2 0.501 4.464 3.960 0.005 0.000 0.289 772 G HA3 0.501 4.464 3.960 0.005 0.000 0.289 772 G C -0.997 173.968 174.900 0.107 0.000 1.192 772 G CA -0.511 44.644 45.100 0.092 0.000 0.921 772 G HN 0.338 nan 8.290 nan 0.000 0.512 773 V N 0.536 120.396 119.914 -0.091 0.000 2.540 773 V HA 0.513 4.636 4.120 0.005 0.000 0.302 773 V C -1.123 174.818 176.094 -0.255 0.000 1.035 773 V CA -0.608 61.680 62.300 -0.020 0.000 0.873 773 V CB 1.073 32.891 31.823 -0.009 0.000 0.992 773 V HN 0.638 nan 8.190 nan 0.000 0.428 774 Y N 1.860 122.190 120.300 0.050 0.000 2.633 774 Y HA 0.627 5.181 4.550 0.007 0.000 0.339 774 Y C 0.114 176.042 175.900 0.047 0.000 1.045 774 Y CA -1.219 56.908 58.100 0.044 0.000 1.098 774 Y CB 1.743 40.229 38.460 0.044 0.000 1.296 774 Y HN 0.332 nan 8.280 nan 0.000 0.494 775 V N 2.407 122.427 119.914 0.176 0.000 2.455 775 V HA 0.199 4.322 4.120 0.005 0.000 0.273 775 V C 0.334 176.554 176.094 0.211 0.000 1.045 775 V CA -0.689 61.691 62.300 0.132 0.000 0.976 775 V CB 0.623 32.443 31.823 -0.004 0.000 0.993 775 V HN 0.597 nan 8.190 nan 0.000 0.475 776 R N 4.258 124.915 120.500 0.263 0.000 2.351 776 R HA 0.162 4.505 4.340 0.005 0.000 0.321 776 R C 0.814 177.316 176.300 0.337 0.000 1.182 776 R CA -0.244 56.001 56.100 0.242 0.000 1.011 776 R CB 0.437 30.843 30.300 0.177 0.000 1.048 776 R HN 0.674 nan 8.270 nan 0.000 0.490 777 V N 2.997 123.071 119.914 0.266 0.000 2.380 777 V HA -0.327 3.796 4.120 0.005 0.000 0.251 777 V C 2.332 178.584 176.094 0.263 0.000 1.063 777 V CA 2.316 64.791 62.300 0.292 0.000 1.055 777 V CB -0.566 31.355 31.823 0.162 0.000 0.657 777 V HN 0.915 nan 8.190 nan 0.000 0.455 778 S N 0.343 116.146 115.700 0.172 0.000 2.440 778 S HA -0.204 4.269 4.470 0.005 0.000 0.238 778 S C 1.837 176.456 174.600 0.032 0.000 1.010 778 S CA 0.979 59.246 58.200 0.113 0.000 0.972 778 S CB -0.401 62.881 63.200 0.137 0.000 0.774 778 S HN 0.531 nan 8.310 nan 0.000 0.501 779 R N -0.147 120.326 120.500 -0.045 0.000 2.310 779 R HA 0.272 4.615 4.340 0.005 0.000 0.202 779 R C -0.062 175.813 176.300 -0.708 0.000 0.933 779 R CA 0.275 56.155 56.100 -0.365 0.000 1.054 779 R CB -0.546 29.450 30.300 -0.506 0.000 0.985 779 R HN 0.597 nan 8.270 nan 0.000 0.489 780 F N -1.574 118.444 119.950 0.114 0.000 2.772 780 F HA 0.151 4.682 4.527 0.005 0.000 0.316 780 F C 1.711 177.648 175.800 0.229 0.000 1.114 780 F CA -0.259 57.865 58.000 0.207 0.000 1.191 780 F CB 0.238 39.384 39.000 0.244 0.000 1.065 780 F HN -0.324 nan 8.300 nan 0.000 0.534 781 V N 0.062 120.093 119.914 0.195 0.000 2.358 781 V HA -0.255 3.868 4.120 0.005 0.000 0.246 781 V C 2.596 178.712 176.094 0.038 0.000 1.047 781 V CA 2.635 64.991 62.300 0.094 0.000 1.035 781 V CB -1.016 30.831 31.823 0.040 0.000 0.658 781 V HN 0.551 nan 8.190 nan 0.000 0.452 782 T N -2.485 112.099 114.554 0.050 0.000 2.788 782 T HA -0.293 4.060 4.350 0.005 0.000 0.268 782 T C 1.594 176.317 174.700 0.038 0.000 1.044 782 T CA 1.586 63.696 62.100 0.018 0.000 1.139 782 T CB -0.610 68.270 68.868 0.020 0.000 0.867 782 T HN 0.633 nan 8.240 nan 0.000 0.454 783 W N 1.956 123.248 121.300 -0.013 0.000 2.358 783 W HA 0.101 4.763 4.660 0.004 0.000 0.303 783 W C 1.776 178.258 176.519 -0.061 0.000 1.208 783 W CA 0.575 57.920 57.345 0.000 0.000 1.274 783 W CB -0.499 29.019 29.460 0.096 0.000 1.138 783 W HN 0.239 nan 8.180 nan 0.000 0.515 784 I N 1.294 121.599 120.570 -0.442 0.000 2.142 784 I HA -0.328 3.845 4.170 0.005 0.000 0.240 784 I C 2.552 178.271 176.117 -0.665 0.000 1.078 784 I CA 2.267 63.089 61.300 -0.797 0.000 1.343 784 I CB -0.874 36.916 38.000 -0.349 0.000 1.046 784 I HN 0.145 nan 8.210 nan 0.000 0.405 785 E N 1.223 121.190 120.200 -0.388 0.000 2.204 785 E HA -0.146 4.207 4.350 0.005 0.000 0.195 785 E C 2.194 178.569 176.600 -0.375 0.000 0.990 785 E CA 1.241 57.433 56.400 -0.346 0.000 0.821 785 E CB -0.586 28.992 29.700 -0.203 0.000 0.750 785 E HN 0.525 nan 8.360 nan 0.000 0.477 786 G N 1.715 110.299 108.800 -0.361 0.000 2.414 786 G HA2 -0.231 3.732 3.960 0.005 0.000 0.215 786 G HA3 -0.231 3.732 3.960 0.005 0.000 0.215 786 G C 1.748 176.383 174.900 -0.442 0.000 1.188 786 G CA 0.966 45.883 45.100 -0.305 0.000 0.783 786 G HN 0.212 nan 8.290 nan 0.000 0.537 787 V N 1.218 120.708 119.914 -0.706 0.000 2.568 787 V HA -0.090 4.034 4.120 0.005 0.000 0.253 787 V C 2.731 178.231 176.094 -0.991 0.000 1.072 787 V CA 1.056 62.834 62.300 -0.870 0.000 1.084 787 V CB -0.280 30.802 31.823 -1.235 0.000 0.676 787 V HN 0.304 nan 8.190 nan 0.000 0.469 788 L N 0.307 120.925 121.223 -1.009 0.000 2.395 788 L HA -0.021 4.322 4.340 0.005 0.000 0.218 788 L C 2.534 179.123 176.870 -0.469 0.000 1.130 788 L CA 1.374 55.600 54.840 -1.024 0.000 0.826 788 L CB -0.607 40.862 42.059 -0.983 0.000 0.941 788 L HN 0.508 nan 8.230 nan 0.000 0.451 789 R N -1.297 118.998 120.500 -0.341 0.000 2.290 789 R HA 0.065 4.408 4.340 0.005 0.000 0.197 789 R C 1.192 177.421 176.300 -0.119 0.000 0.913 789 R CA 0.434 56.425 56.100 -0.180 0.000 1.040 789 R CB -0.023 30.188 30.300 -0.149 0.000 0.992 789 R HN 0.187 nan 8.270 nan 0.000 0.500 790 N N 0.004 118.616 118.700 -0.147 0.000 2.439 790 N HA 0.037 4.780 4.740 0.005 0.000 0.176 790 N C -0.473 175.029 175.510 -0.012 0.000 1.029 790 N CA 0.516 53.525 53.050 -0.069 0.000 0.886 790 N CB 0.193 38.638 38.487 -0.069 0.000 1.057 790 N HN 0.204 nan 8.380 nan 0.000 0.437 791 N N 0.000 118.680 118.700 -0.034 0.000 1.763 791 N HA 0.000 4.743 4.740 0.005 0.000 0.220 791 N CA 0.000 53.132 53.050 0.136 0.000 0.885 791 N CB 0.000 38.609 38.487 0.203 0.000 1.341 791 N HN 0.000 nan 8.380 nan 0.000 0.667