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_D DATA FIRST_RESID 546 DATA SEQUENCE FDcGKPQVEP KKcPGRVVGG cVAHPHSWPW QVSLRTRFGQ HFcGGTLISP DATA SEQUENCE EWVLTAAHcL EKSPRPSSYK VILGAHQEVN LEPHVQEIEV SRLFLEPTRK DATA SEQUENCE DIALLKLSSP AVITDKVIPA cLPSPNYMVA DRTEcFITGW GETQGTFGAG DATA SEQUENCE LLKEAQLPVI ENKVcNRYEF LNGRVQSTEL cAGHLAGGTD ScQGDSGGPL DATA SEQUENCE VcFEKDKYIL QGVTSWGLGc ARPNKPGVYV RVSRFVTWIE GVLRNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 546 F HA 0.000 nan 4.527 nan 0.000 0.279 546 F C 0.000 175.840 175.800 0.067 0.000 0.967 546 F CA 0.000 58.035 58.000 0.057 0.000 1.383 546 F CB 0.000 39.042 39.000 0.071 0.000 1.145 547 D N 1.927 122.443 120.400 0.192 0.000 2.362 547 D HA 0.222 4.861 4.640 -0.002 0.000 0.242 547 D C 0.306 176.708 176.300 0.170 0.000 1.132 547 D CA 0.184 54.266 54.000 0.137 0.000 0.907 547 D CB 1.457 42.303 40.800 0.078 0.000 1.195 547 D HN 0.735 nan 8.370 nan 0.000 0.429 548 c N -0.246 118.425 118.600 0.118 0.000 2.692 548 c HA 0.406 4.975 4.570 -0.002 0.000 0.409 548 c C 1.745 175.894 174.090 0.099 0.000 1.284 548 c CA -0.155 56.239 56.329 0.108 0.000 1.909 548 c CB -0.518 42.006 42.510 0.024 0.000 2.713 548 c HN 0.900 nan 8.230 nan 0.000 0.649 549 G N 1.837 110.687 108.800 0.083 0.000 2.180 549 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.263 549 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.263 549 G C -0.046 175.115 174.900 0.434 0.000 0.989 549 G CA 0.824 45.944 45.100 0.034 0.000 0.692 549 G HN 0.979 nan 8.290 nan 0.000 0.526 550 K N 1.447 122.120 120.400 0.456 0.000 2.484 550 K HA 0.338 4.657 4.320 -0.002 0.000 0.226 550 K C -2.433 174.403 176.600 0.393 0.000 1.031 550 K CA -1.780 54.758 56.287 0.418 0.000 1.026 550 K CB 2.172 34.833 32.500 0.269 0.000 1.412 550 K HN 0.144 nan 8.250 nan 0.000 0.492 551 P HA -0.035 nan 4.420 nan 0.000 0.269 551 P C -0.020 177.323 177.300 0.071 0.000 1.215 551 P CA -0.042 63.111 63.100 0.087 0.000 0.780 551 P CB 0.946 32.537 31.700 -0.181 0.000 0.898 552 Q N 0.230 120.041 119.800 0.019 0.000 2.402 552 Q HA 0.135 4.474 4.340 -0.002 0.000 0.206 552 Q C 0.202 176.191 176.000 -0.018 0.000 0.919 552 Q CA 0.511 56.342 55.803 0.046 0.000 0.923 552 Q CB 0.245 29.032 28.738 0.081 0.000 1.048 552 Q HN 0.264 nan 8.270 nan 0.000 0.515 553 V N 2.045 121.910 119.914 -0.082 0.000 2.384 553 V HA 0.174 4.293 4.120 -0.002 0.000 0.287 553 V C 0.304 176.310 176.094 -0.146 0.000 1.020 553 V CA -0.862 61.380 62.300 -0.096 0.000 0.850 553 V CB 2.103 33.859 31.823 -0.112 0.000 0.987 553 V HN 0.021 nan 8.190 nan 0.000 0.436 554 E N 5.827 125.977 120.200 -0.083 0.000 2.417 554 E HA 0.148 4.497 4.350 -0.002 0.000 0.261 554 E C -2.417 174.000 176.600 -0.305 0.000 1.000 554 E CA -1.524 54.793 56.400 -0.139 0.000 0.919 554 E CB 1.250 30.909 29.700 -0.069 0.000 0.955 554 E HN 0.386 nan 8.360 nan 0.000 0.455 555 P HA -0.008 nan 4.420 nan 0.000 0.268 555 P C 0.491 177.407 177.300 -0.641 0.000 1.205 555 P CA 0.180 62.766 63.100 -0.857 0.000 0.771 555 P CB 0.555 31.534 31.700 -1.202 0.000 0.858 556 K N 3.100 123.067 120.400 -0.722 0.000 2.147 556 K HA -0.157 4.162 4.320 -0.002 0.000 0.205 556 K C -0.035 176.417 176.600 -0.247 0.000 1.049 556 K CA 1.047 56.959 56.287 -0.625 0.000 0.936 556 K CB -0.270 31.953 32.500 -0.462 0.000 0.722 556 K HN 0.293 nan 8.250 nan 0.000 0.446 557 K N 0.541 120.817 120.400 -0.207 0.000 3.619 557 K HA -0.200 4.119 4.320 -0.002 0.000 0.275 557 K C -0.735 176.069 176.600 0.339 0.000 0.993 557 K CA 0.348 56.654 56.287 0.031 0.000 0.787 557 K CB -2.445 30.110 32.500 0.092 0.000 1.431 557 K HN 0.402 nan 8.250 nan 0.000 0.451 558 c N 1.967 120.806 118.600 0.399 0.000 2.517 558 c HA 0.055 4.624 4.570 -0.002 0.000 0.403 558 c C -1.564 172.692 174.090 0.276 0.000 1.467 558 c CA -1.228 55.279 56.329 0.296 0.000 1.542 558 c CB -0.550 42.136 42.510 0.293 0.000 2.482 558 c HN 0.353 nan 8.230 nan 0.000 0.610 559 P HA 0.080 nan 4.420 nan 0.000 0.261 559 P C 0.857 178.217 177.300 0.101 0.000 1.173 559 P CA 1.032 64.203 63.100 0.118 0.000 0.760 559 P CB 0.372 32.117 31.700 0.076 0.000 0.783 560 G N 3.934 112.784 108.800 0.083 0.000 2.507 560 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.221 560 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.221 560 G C 1.453 176.453 174.900 0.166 0.000 1.119 560 G CA 0.583 45.758 45.100 0.126 0.000 0.751 560 G HN 0.481 nan 8.290 nan 0.000 0.574 561 R N -0.222 120.311 120.500 0.054 0.000 2.057 561 R HA 0.054 4.393 4.340 -0.002 0.000 0.229 561 R C 1.024 177.320 176.300 -0.007 0.000 1.136 561 R CA 0.322 56.406 56.100 -0.026 0.000 0.952 561 R CB -0.850 29.424 30.300 -0.042 0.000 0.848 561 R HN 0.213 nan 8.270 nan 0.000 0.430 562 V N 3.123 123.044 119.914 0.012 0.000 2.886 562 V HA -0.134 3.985 4.120 -0.002 0.000 0.294 562 V C 0.399 176.487 176.094 -0.010 0.000 1.219 562 V CA 0.508 62.806 62.300 -0.004 0.000 1.334 562 V CB -0.249 31.587 31.823 0.022 0.000 0.828 562 V HN 0.043 nan 8.190 nan 0.000 0.480 563 V N 5.714 125.597 119.914 -0.050 0.000 2.439 563 V HA 0.525 4.644 4.120 -0.002 0.000 0.271 563 V C 1.372 177.426 176.094 -0.066 0.000 1.040 563 V CA 0.889 63.160 62.300 -0.049 0.000 1.002 563 V CB 0.187 31.973 31.823 -0.063 0.000 1.000 563 V HN 1.377 nan 8.190 nan 0.000 0.477 564 G N 3.503 112.302 108.800 -0.000 0.000 2.157 564 G HA2 0.052 4.011 3.960 -0.002 0.000 0.248 564 G HA3 0.052 4.011 3.960 -0.002 0.000 0.248 564 G C 0.909 175.878 174.900 0.115 0.000 0.979 564 G CA 0.192 45.320 45.100 0.046 0.000 0.650 564 G HN 2.140 nan 8.290 nan 0.000 0.529 565 G N -1.670 107.184 108.800 0.090 0.000 2.575 565 G HA2 0.028 3.987 3.960 -0.002 0.000 0.267 565 G HA3 0.028 3.987 3.960 -0.002 0.000 0.267 565 G C 0.355 175.393 174.900 0.230 0.000 1.264 565 G CA 0.597 45.786 45.100 0.149 0.000 0.935 565 G HN 1.742 nan 8.290 nan 0.000 0.568 566 c N -1.940 116.841 118.600 0.300 0.000 3.154 566 c HA 0.692 5.261 4.570 -0.002 0.000 0.312 566 c C 0.504 174.769 174.090 0.292 0.000 1.349 566 c CA -0.504 56.074 56.329 0.415 0.000 1.518 566 c CB 1.488 44.161 42.510 0.272 0.000 1.934 566 c HN 0.861 nan 8.230 nan 0.000 0.462 567 V N 2.377 122.419 119.914 0.214 0.000 2.530 567 V HA 0.491 4.610 4.120 -0.002 0.000 0.282 567 V C 0.853 177.035 176.094 0.147 0.000 1.048 567 V CA 0.109 62.444 62.300 0.059 0.000 0.997 567 V CB 0.894 32.696 31.823 -0.035 0.000 0.987 567 V HN 1.075 nan 8.190 nan 0.000 0.477 568 A N 4.323 127.246 122.820 0.171 0.000 2.346 568 A HA 0.296 4.615 4.320 -0.002 0.000 0.252 568 A C 0.226 177.869 177.584 0.097 0.000 1.089 568 A CA -0.264 51.884 52.037 0.184 0.000 0.797 568 A CB -0.112 19.085 19.000 0.328 0.000 1.047 568 A HN 0.933 nan 8.150 nan 0.000 0.494 569 H N 0.897 119.864 119.070 -0.171 0.000 2.803 569 H HA 0.134 4.689 4.556 -0.002 0.000 0.330 569 H C -2.099 172.971 175.328 -0.430 0.000 1.057 569 H CA -1.502 54.379 56.048 -0.278 0.000 1.458 569 H CB 0.304 29.894 29.762 -0.287 0.000 1.470 569 H HN 0.391 nan 8.280 nan 0.000 0.560 570 P HA -0.109 nan 4.420 nan 0.000 0.261 570 P C -0.559 176.420 177.300 -0.534 0.000 1.173 570 P CA 0.846 63.405 63.100 -0.902 0.000 0.760 570 P CB 0.164 31.335 31.700 -0.882 0.000 0.783 571 H N -0.098 118.870 119.070 -0.170 0.000 3.047 571 H HA -0.174 4.381 4.556 -0.002 0.000 0.263 571 H C 0.934 176.062 175.328 -0.334 0.000 1.168 571 H CA 0.922 56.858 56.048 -0.186 0.000 1.152 571 H CB -2.318 27.347 29.762 -0.161 0.000 1.278 571 H HN 0.458 nan 8.280 nan 0.000 0.339 572 S N -1.475 113.968 115.700 -0.428 0.000 2.603 572 S HA 0.004 4.473 4.470 -0.002 0.000 0.220 572 S C 0.308 174.190 174.600 -1.197 0.000 0.967 572 S CA 0.188 57.933 58.200 -0.759 0.000 0.920 572 S CB -0.042 62.598 63.200 -0.933 0.000 0.773 572 S HN 0.518 nan 8.310 nan 0.000 0.529 573 W N 2.148 123.095 121.300 -0.589 0.000 2.104 573 W HA 0.403 5.062 4.660 -0.001 0.000 0.291 573 W C -2.227 173.676 176.519 -1.026 0.000 0.936 573 W CA -2.022 54.688 57.345 -1.057 0.000 1.856 573 W CB 1.145 30.184 29.460 -0.701 0.000 2.036 573 W HN 0.037 nan 8.180 nan 0.000 0.393 574 P HA -0.180 nan 4.420 nan 0.000 0.228 574 P C 0.715 177.903 177.300 -0.187 0.000 1.151 574 P CA 1.465 64.346 63.100 -0.365 0.000 0.770 574 P CB 0.049 31.607 31.700 -0.238 0.000 0.786 575 W N -0.590 120.790 121.300 0.133 0.000 3.290 575 W HA 0.393 5.052 4.660 -0.002 0.000 0.287 575 W C 0.651 177.244 176.519 0.123 0.000 1.288 575 W CA -0.642 56.773 57.345 0.117 0.000 1.725 575 W CB -1.452 28.077 29.460 0.113 0.000 1.103 575 W HN -0.153 nan 8.180 nan 0.000 0.670 576 Q N 3.075 122.871 119.800 -0.007 0.000 2.300 576 Q HA 0.252 4.591 4.340 -0.002 0.000 0.280 576 Q C -0.214 175.915 176.000 0.215 0.000 1.033 576 Q CA -0.009 55.862 55.803 0.114 0.000 0.903 576 Q CB 1.048 29.772 28.738 -0.025 0.000 1.195 576 Q HN 0.274 nan 8.270 nan 0.000 0.386 577 V N 1.338 121.401 119.914 0.248 0.000 2.815 577 V HA 0.814 4.933 4.120 -0.002 0.000 0.314 577 V C -0.726 175.538 176.094 0.284 0.000 1.064 577 V CA -0.532 61.904 62.300 0.225 0.000 0.952 577 V CB 2.106 34.018 31.823 0.149 0.000 1.020 577 V HN 0.757 nan 8.190 nan 0.000 0.439 578 S N 4.740 120.524 115.700 0.139 0.000 2.456 578 S HA 0.605 5.074 4.470 -0.002 0.000 0.316 578 S C -0.723 173.894 174.600 0.028 0.000 1.089 578 S CA -0.707 57.501 58.200 0.013 0.000 1.101 578 S CB 0.756 63.666 63.200 -0.483 0.000 0.995 578 S HN 0.922 nan 8.310 nan 0.000 0.468 579 L N 6.177 127.384 121.223 -0.027 0.000 2.276 579 L HA 0.597 4.936 4.340 -0.002 0.000 0.286 579 L C -0.055 176.755 176.870 -0.100 0.000 1.061 579 L CA -0.392 54.361 54.840 -0.145 0.000 0.807 579 L CB 0.848 42.638 42.059 -0.449 0.000 1.177 579 L HN 0.751 nan 8.230 nan 0.000 0.429 580 R N 1.711 122.385 120.500 0.290 0.000 2.750 580 R HA 0.439 4.778 4.340 -0.002 0.000 0.281 580 R C -0.147 176.484 176.300 0.551 0.000 0.972 580 R CA -0.734 55.657 56.100 0.485 0.000 0.912 580 R CB 1.968 32.400 30.300 0.220 0.000 1.187 580 R HN 0.658 nan 8.270 nan 0.000 0.464 581 T N -1.060 113.691 114.554 0.327 0.000 2.652 581 T HA 0.086 4.435 4.350 -0.002 0.000 0.319 581 T C 1.042 175.815 174.700 0.122 0.000 1.029 581 T CA -0.385 61.727 62.100 0.020 0.000 0.990 581 T CB 0.592 69.419 68.868 -0.068 0.000 1.098 581 T HN 0.547 nan 8.240 nan 0.000 0.520 582 R N -0.718 119.884 120.500 0.171 0.000 2.313 582 R HA 0.173 4.512 4.340 -0.002 0.000 0.199 582 R C -0.055 176.110 176.300 -0.226 0.000 0.958 582 R CA 0.261 56.347 56.100 -0.022 0.000 1.047 582 R CB -0.208 30.017 30.300 -0.125 0.000 0.955 582 R HN 0.507 nan 8.270 nan 0.000 0.481 583 F N -0.164 119.749 119.950 -0.062 0.000 2.923 583 F HA 0.333 4.859 4.527 -0.002 0.000 0.314 583 F C 1.295 177.080 175.800 -0.025 0.000 1.196 583 F CA -0.862 57.110 58.000 -0.047 0.000 1.320 583 F CB 0.619 39.582 39.000 -0.062 0.000 0.953 583 F HN 0.068 nan 8.300 nan 0.000 0.505 584 G N 0.747 109.601 108.800 0.089 0.000 2.244 584 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.274 584 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.274 584 G C 0.258 175.208 174.900 0.083 0.000 1.002 584 G CA 0.296 45.432 45.100 0.060 0.000 0.740 584 G HN 0.429 nan 8.290 nan 0.000 0.516 585 Q N -0.263 119.617 119.800 0.133 0.000 2.314 585 Q HA 0.518 4.857 4.340 -0.002 0.000 0.259 585 Q C 0.173 176.309 176.000 0.228 0.000 0.951 585 Q CA -0.969 54.918 55.803 0.139 0.000 0.909 585 Q CB 0.505 29.307 28.738 0.107 0.000 1.236 585 Q HN 0.509 nan 8.270 nan 0.000 0.444 586 H N 4.161 123.269 119.070 0.063 0.000 3.091 586 H HA 0.081 4.636 4.556 -0.002 0.000 0.289 586 H C -0.315 175.124 175.328 0.185 0.000 0.995 586 H CA 0.617 56.677 56.048 0.019 0.000 1.461 586 H CB 0.095 29.747 29.762 -0.185 0.000 1.510 586 H HN 0.703 nan 8.280 nan 0.000 0.546 587 F N 1.091 120.776 119.950 -0.441 0.000 2.871 587 F HA 0.435 4.961 4.527 -0.001 0.000 0.344 587 F C -0.455 175.162 175.800 -0.304 0.000 1.078 587 F CA -0.641 57.164 58.000 -0.325 0.000 1.149 587 F CB 0.000 38.946 39.000 -0.091 0.000 1.087 587 F HN 0.457 nan 8.300 nan 0.000 0.557 588 c N 0.430 118.421 118.600 -1.014 0.000 3.321 588 c HA 0.816 5.385 4.570 -0.002 0.000 0.329 588 c C 0.485 174.464 174.090 -0.185 0.000 1.394 588 c CA -0.410 55.557 56.329 -0.603 0.000 1.291 588 c CB 1.256 43.313 42.510 -0.755 0.000 1.606 588 c HN 0.668 nan 8.230 nan 0.000 0.463 589 G N -0.342 108.428 108.800 -0.051 0.000 2.667 589 G HA2 0.865 4.824 3.960 -0.002 0.000 0.310 589 G HA3 0.865 4.824 3.960 -0.002 0.000 0.310 589 G C -0.485 174.430 174.900 0.026 0.000 1.259 589 G CA 0.096 45.269 45.100 0.122 0.000 1.019 589 G HN 1.503 nan 8.290 nan 0.000 0.496 590 G N -2.009 106.847 108.800 0.093 0.000 2.451 590 G HA2 0.536 4.495 3.960 -0.002 0.000 0.292 590 G HA3 0.536 4.495 3.960 -0.002 0.000 0.292 590 G C -1.386 173.603 174.900 0.148 0.000 1.427 590 G CA -0.394 44.755 45.100 0.081 0.000 0.792 590 G HN 0.740 nan 8.290 nan 0.000 0.498 591 T N 1.362 116.008 114.554 0.153 0.000 2.841 591 T HA 0.474 4.823 4.350 -0.002 0.000 0.285 591 T C -0.062 174.761 174.700 0.206 0.000 0.991 591 T CA -0.481 61.750 62.100 0.219 0.000 0.966 591 T CB 1.516 70.484 68.868 0.166 0.000 0.962 591 T HN 0.473 nan 8.240 nan 0.000 0.438 592 L N 5.258 126.640 121.223 0.265 0.000 2.418 592 L HA 0.299 4.638 4.340 -0.002 0.000 0.274 592 L C 0.921 177.909 176.870 0.197 0.000 1.135 592 L CA 0.243 55.218 54.840 0.224 0.000 0.870 592 L CB 0.325 42.526 42.059 0.237 0.000 1.154 592 L HN 0.794 nan 8.230 nan 0.000 0.462 593 I N 0.919 121.584 120.570 0.158 0.000 4.139 593 I HA 0.215 4.384 4.170 -0.002 0.000 0.335 593 I C 0.480 176.655 176.117 0.096 0.000 1.327 593 I CA -0.142 61.214 61.300 0.092 0.000 1.112 593 I CB 0.549 38.575 38.000 0.042 0.000 1.058 593 I HN 0.530 nan 8.210 nan 0.000 0.396 594 S N -0.653 115.144 115.700 0.161 0.000 2.587 594 S HA 0.489 4.958 4.470 -0.002 0.000 0.269 594 S C -2.574 172.138 174.600 0.187 0.000 1.154 594 S CA -0.833 57.465 58.200 0.163 0.000 0.824 594 S CB 1.336 64.636 63.200 0.167 0.000 1.118 594 S HN -0.241 nan 8.310 nan 0.000 0.462 595 P HA -0.033 nan 4.420 nan 0.000 0.218 595 P C 0.537 177.888 177.300 0.085 0.000 1.146 595 P CA 1.360 64.528 63.100 0.113 0.000 0.813 595 P CB 0.021 31.778 31.700 0.095 0.000 0.778 596 E N -3.746 116.526 120.200 0.120 0.000 2.526 596 E HA 0.070 4.419 4.350 -0.002 0.000 0.208 596 E C -0.295 176.098 176.600 -0.345 0.000 0.997 596 E CA -0.135 56.202 56.400 -0.105 0.000 0.961 596 E CB 0.232 29.831 29.700 -0.167 0.000 1.030 596 E HN 0.268 nan 8.360 nan 0.000 0.483 597 W N 0.376 121.681 121.300 0.008 0.000 2.844 597 W HA 0.520 5.179 4.660 -0.002 0.000 0.340 597 W C -0.677 175.854 176.519 0.020 0.000 1.093 597 W CA -0.675 56.669 57.345 -0.002 0.000 1.212 597 W CB 1.334 30.761 29.460 -0.055 0.000 1.422 597 W HN -0.373 nan 8.180 nan 0.000 0.515 598 V N 3.533 123.610 119.914 0.271 0.000 2.709 598 V HA 0.450 4.569 4.120 -0.002 0.000 0.308 598 V C -1.155 175.049 176.094 0.183 0.000 1.062 598 V CA -1.052 61.358 62.300 0.182 0.000 0.901 598 V CB 1.819 33.711 31.823 0.114 0.000 1.003 598 V HN 0.374 nan 8.190 nan 0.000 0.425 599 L N 4.238 125.548 121.223 0.144 0.000 2.307 599 L HA 0.853 5.192 4.340 -0.002 0.000 0.284 599 L C 0.002 176.924 176.870 0.087 0.000 1.023 599 L CA 0.866 55.782 54.840 0.127 0.000 0.810 599 L CB 1.788 43.910 42.059 0.106 0.000 1.231 599 L HN 0.849 nan 8.230 nan 0.000 0.423 600 T N 3.093 117.687 114.554 0.067 0.000 2.778 600 T HA 0.819 5.168 4.350 -0.002 0.000 0.293 600 T C -1.139 173.554 174.700 -0.011 0.000 1.144 600 T CA -0.145 61.961 62.100 0.010 0.000 1.010 600 T CB 1.338 70.192 68.868 -0.024 0.000 1.325 600 T HN 0.819 nan 8.240 nan 0.000 0.515 601 A N 1.046 123.837 122.820 -0.048 0.000 2.363 601 A HA 0.679 4.998 4.320 -0.002 0.000 0.270 601 A C 1.585 179.159 177.584 -0.018 0.000 1.121 601 A CA 0.246 52.253 52.037 -0.051 0.000 0.800 601 A CB 0.052 19.003 19.000 -0.082 0.000 1.052 601 A HN 1.226 nan 8.150 nan 0.000 0.493 602 A N 1.120 123.928 122.820 -0.020 0.000 1.917 602 A HA -0.253 4.066 4.320 -0.002 0.000 0.219 602 A C 1.948 179.548 177.584 0.026 0.000 1.182 602 A CA 2.099 54.131 52.037 -0.008 0.000 0.633 602 A CB -1.130 17.852 19.000 -0.031 0.000 0.819 602 A HN 1.082 nan 8.150 nan 0.000 0.448 603 H N -0.359 118.696 119.070 -0.025 0.000 2.431 603 H HA -0.215 4.340 4.556 -0.002 0.000 0.297 603 H C 1.855 177.217 175.328 0.058 0.000 1.115 603 H CA 2.047 58.101 56.048 0.011 0.000 1.277 603 H CB -0.321 29.440 29.762 -0.002 0.000 1.372 603 H HN 0.512 nan 8.280 nan 0.000 0.516 604 c N 0.551 119.181 118.600 0.051 0.000 2.437 604 c HA -0.020 4.549 4.570 -0.002 0.000 0.283 604 c C 2.697 176.913 174.090 0.210 0.000 1.424 604 c CA 0.312 56.717 56.329 0.127 0.000 1.782 604 c CB -0.877 41.648 42.510 0.025 0.000 1.833 604 c HN 0.474 nan 8.230 nan 0.000 0.532 605 L N -0.015 121.241 121.223 0.055 0.000 2.640 605 L HA 0.098 4.437 4.340 -0.002 0.000 0.230 605 L C 2.167 179.112 176.870 0.125 0.000 1.123 605 L CA 0.319 55.213 54.840 0.089 0.000 0.900 605 L CB -0.589 41.431 42.059 -0.066 0.000 1.146 605 L HN 0.345 nan 8.230 nan 0.000 0.484 606 E N 0.866 121.068 120.200 0.004 0.000 2.219 606 E HA -0.223 4.126 4.350 -0.002 0.000 0.198 606 E C 1.681 178.269 176.600 -0.021 0.000 0.998 606 E CA 1.026 57.400 56.400 -0.043 0.000 0.818 606 E CB 0.157 29.761 29.700 -0.159 0.000 0.741 606 E HN 0.451 nan 8.360 nan 0.000 0.477 607 K N 0.221 120.615 120.400 -0.010 0.000 2.005 607 K HA 0.023 4.342 4.320 -0.002 0.000 0.206 607 K C 1.308 177.887 176.600 -0.036 0.000 1.044 607 K CA 0.459 56.710 56.287 -0.060 0.000 0.942 607 K CB 0.015 32.423 32.500 -0.152 0.000 0.727 607 K HN -0.122 nan 8.250 nan 0.000 0.439 608 S N 1.543 117.249 115.700 0.011 0.000 2.478 608 S HA 0.255 4.724 4.470 -0.002 0.000 0.312 608 S C -2.210 172.482 174.600 0.153 0.000 1.094 608 S CA -1.746 56.459 58.200 0.008 0.000 1.081 608 S CB 1.563 64.671 63.200 -0.154 0.000 1.007 608 S HN -0.049 nan 8.310 nan 0.000 0.475 609 P HA 0.084 nan 4.420 nan 0.000 0.245 609 P C -0.304 177.065 177.300 0.114 0.000 1.212 609 P CA -0.012 63.146 63.100 0.098 0.000 0.774 609 P CB 0.081 31.806 31.700 0.042 0.000 0.999 610 R N 1.702 122.272 120.500 0.117 0.000 2.216 610 R HA 0.194 4.533 4.340 -0.002 0.000 0.332 610 R C -1.407 175.011 176.300 0.197 0.000 1.056 610 R CA -1.781 54.377 56.100 0.097 0.000 0.901 610 R CB 0.562 30.878 30.300 0.026 0.000 1.039 610 R HN 0.041 nan 8.270 nan 0.000 0.456 611 P HA -0.159 nan 4.420 nan 0.000 0.218 611 P C 0.534 177.965 177.300 0.219 0.000 1.146 611 P CA 1.286 64.519 63.100 0.221 0.000 0.813 611 P CB 0.264 32.016 31.700 0.086 0.000 0.778 612 S N -0.430 115.332 115.700 0.102 0.000 2.474 612 S HA -0.049 4.420 4.470 -0.002 0.000 0.235 612 S C 1.906 176.509 174.600 0.005 0.000 0.997 612 S CA 0.898 59.126 58.200 0.046 0.000 0.949 612 S CB -0.839 62.367 63.200 0.010 0.000 0.766 612 S HN 0.187 nan 8.310 nan 0.000 0.517 613 S N 0.395 116.060 115.700 -0.057 0.000 2.607 613 S HA 0.161 4.630 4.470 -0.002 0.000 0.224 613 S C -0.399 173.909 174.600 -0.487 0.000 0.969 613 S CA 0.272 58.283 58.200 -0.315 0.000 0.927 613 S CB -0.086 62.798 63.200 -0.526 0.000 0.772 613 S HN 0.533 nan 8.310 nan 0.000 0.533 614 Y N 1.172 121.517 120.300 0.076 0.000 2.409 614 Y HA 0.545 5.094 4.550 -0.002 0.000 0.343 614 Y C 0.058 176.011 175.900 0.088 0.000 0.973 614 Y CA -1.224 56.953 58.100 0.127 0.000 1.064 614 Y CB 1.094 39.651 38.460 0.162 0.000 1.207 614 Y HN -0.296 nan 8.280 nan 0.000 0.452 615 K N 2.644 123.200 120.400 0.259 0.000 2.292 615 K HA 0.554 4.873 4.320 -0.002 0.000 0.257 615 K C -1.189 175.496 176.600 0.141 0.000 0.940 615 K CA -0.879 55.495 56.287 0.145 0.000 0.811 615 K CB 2.777 35.329 32.500 0.087 0.000 1.120 615 K HN 0.435 nan 8.250 nan 0.000 0.428 616 V N 4.563 124.530 119.914 0.088 0.000 2.383 616 V HA 0.253 4.372 4.120 -0.002 0.000 0.275 616 V C -0.052 176.064 176.094 0.037 0.000 1.036 616 V CA -0.791 61.548 62.300 0.064 0.000 0.889 616 V CB 1.053 32.907 31.823 0.053 0.000 0.985 616 V HN 0.503 nan 8.190 nan 0.000 0.459 617 I N 6.885 127.467 120.570 0.021 0.000 2.321 617 I HA 0.450 4.619 4.170 -0.002 0.000 0.291 617 I C -0.003 176.130 176.117 0.026 0.000 0.998 617 I CA -0.477 60.817 61.300 -0.010 0.000 1.227 617 I CB 1.131 39.083 38.000 -0.079 0.000 1.368 617 I HN 0.382 nan 8.210 nan 0.000 0.466 618 L N 4.343 125.587 121.223 0.035 0.000 2.330 618 L HA 0.690 5.029 4.340 -0.002 0.000 0.271 618 L C 1.163 178.081 176.870 0.080 0.000 1.013 618 L CA -0.636 54.249 54.840 0.075 0.000 0.816 618 L CB 1.665 43.764 42.059 0.066 0.000 1.287 618 L HN 0.832 nan 8.230 nan 0.000 0.435 619 G N 1.196 110.083 108.800 0.145 0.000 2.168 619 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.263 619 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.263 619 G C 0.259 175.363 174.900 0.341 0.000 0.977 619 G CA 0.191 45.442 45.100 0.252 0.000 0.659 619 G HN 0.927 nan 8.290 nan 0.000 0.533 620 A N -1.017 121.939 122.820 0.227 0.000 2.322 620 A HA 0.757 5.076 4.320 -0.002 0.000 0.269 620 A C 0.634 178.430 177.584 0.354 0.000 1.094 620 A CA 0.937 53.101 52.037 0.211 0.000 0.807 620 A CB 0.803 19.837 19.000 0.057 0.000 1.047 620 A HN 1.013 nan 8.150 nan 0.000 0.487 621 H N -0.579 118.591 119.070 0.166 0.000 2.735 621 H HA 0.218 4.773 4.556 -0.001 0.000 0.250 621 H C 0.241 175.743 175.328 0.290 0.000 0.948 621 H CA 0.555 56.681 56.048 0.130 0.000 1.137 621 H CB 0.319 30.009 29.762 -0.120 0.000 1.440 621 H HN 0.573 nan 8.280 nan 0.000 0.444 622 Q N 0.974 120.815 119.800 0.068 0.000 2.260 622 Q HA 0.076 4.415 4.340 -0.002 0.000 0.242 622 Q C 0.640 176.559 176.000 -0.134 0.000 0.932 622 Q CA 0.131 55.920 55.803 -0.023 0.000 0.891 622 Q CB 1.871 30.604 28.738 -0.008 0.000 1.222 622 Q HN 0.622 nan 8.270 nan 0.000 0.453 623 E N 0.757 120.825 120.200 -0.221 0.000 2.216 623 E HA -0.054 4.295 4.350 -0.002 0.000 0.192 623 E C 0.952 177.372 176.600 -0.301 0.000 0.973 623 E CA 0.526 56.608 56.400 -0.529 0.000 0.851 623 E CB 0.564 30.018 29.700 -0.411 0.000 0.804 623 E HN 0.425 nan 8.360 nan 0.000 0.477 624 V N 0.833 120.655 119.914 -0.152 0.000 2.735 624 V HA 0.041 4.160 4.120 -0.002 0.000 0.234 624 V C 0.566 176.617 176.094 -0.071 0.000 1.121 624 V CA 0.326 62.572 62.300 -0.089 0.000 1.160 624 V CB -0.253 31.543 31.823 -0.045 0.000 0.908 624 V HN 0.109 nan 8.190 nan 0.000 0.495 625 N N 2.358 121.028 118.700 -0.049 0.000 3.050 625 N HA 0.309 5.048 4.740 -0.002 0.000 0.289 625 N C -0.365 175.127 175.510 -0.030 0.000 1.209 625 N CA 0.157 53.189 53.050 -0.029 0.000 1.154 625 N CB -0.447 38.035 38.487 -0.009 0.000 1.444 625 N HN 0.388 nan 8.380 nan 0.000 0.529 626 L N 0.428 121.617 121.223 -0.056 0.000 2.506 626 L HA 0.014 4.353 4.340 -0.002 0.000 0.281 626 L C 1.285 178.125 176.870 -0.050 0.000 1.228 626 L CA 0.131 54.929 54.840 -0.069 0.000 0.850 626 L CB 0.499 42.498 42.059 -0.101 0.000 1.110 626 L HN 0.184 nan 8.230 nan 0.000 0.496 627 E N 3.964 124.126 120.200 -0.063 0.000 2.408 627 E HA 0.030 4.379 4.350 -0.002 0.000 0.259 627 E C -1.432 175.109 176.600 -0.098 0.000 1.110 627 E CA -1.375 55.008 56.400 -0.029 0.000 0.929 627 E CB 0.519 30.235 29.700 0.027 0.000 0.971 627 E HN 0.417 nan 8.360 nan 0.000 0.438 628 P HA -0.184 nan 4.420 nan 0.000 0.220 628 P C 1.085 178.376 177.300 -0.014 0.000 1.148 628 P CA 1.500 64.600 63.100 -0.001 0.000 0.803 628 P CB -0.022 31.703 31.700 0.041 0.000 0.782 629 H N 0.400 119.471 119.070 0.002 0.000 2.470 629 H HA 0.042 4.598 4.556 -0.001 0.000 0.289 629 H C 0.990 176.315 175.328 -0.005 0.000 1.033 629 H CA 0.270 56.309 56.048 -0.015 0.000 1.331 629 H CB -1.447 28.285 29.762 -0.050 0.000 1.414 629 H HN -0.035 nan 8.280 nan 0.000 0.545 630 V N 1.517 121.034 119.914 -0.661 0.000 3.083 630 V HA 0.014 4.133 4.120 -0.002 0.000 0.303 630 V C 0.162 176.177 176.094 -0.131 0.000 1.151 630 V CA -0.033 62.052 62.300 -0.358 0.000 1.275 630 V CB 0.599 32.261 31.823 -0.267 0.000 0.950 630 V HN 0.651 nan 8.190 nan 0.000 0.506 631 Q N 1.655 121.419 119.800 -0.060 0.000 2.337 631 Q HA 0.591 4.930 4.340 -0.002 0.000 0.270 631 Q C -1.069 174.919 176.000 -0.021 0.000 1.043 631 Q CA -0.718 55.068 55.803 -0.029 0.000 0.794 631 Q CB 2.542 31.277 28.738 -0.005 0.000 1.281 631 Q HN 0.842 nan 8.270 nan 0.000 0.446 632 E N 3.738 123.925 120.200 -0.022 0.000 2.134 632 E HA 0.470 4.819 4.350 -0.002 0.000 0.278 632 E C -0.730 175.867 176.600 -0.006 0.000 0.959 632 E CA -0.437 55.955 56.400 -0.013 0.000 0.783 632 E CB 1.457 31.144 29.700 -0.020 0.000 1.095 632 E HN 0.519 nan 8.360 nan 0.000 0.399 633 I N 2.151 122.724 120.570 0.004 0.000 2.498 633 I HA 0.231 4.400 4.170 -0.002 0.000 0.290 633 I C 0.144 176.268 176.117 0.013 0.000 1.032 633 I CA -0.797 60.503 61.300 0.001 0.000 1.073 633 I CB 2.058 40.054 38.000 -0.006 0.000 1.251 633 I HN 0.468 nan 8.210 nan 0.000 0.426 634 E N 4.173 124.377 120.200 0.008 0.000 2.373 634 E HA 0.350 4.699 4.350 -0.002 0.000 0.263 634 E C -1.139 175.474 176.600 0.021 0.000 1.073 634 E CA -0.558 55.858 56.400 0.026 0.000 0.894 634 E CB 1.563 31.270 29.700 0.012 0.000 1.008 634 E HN 0.333 nan 8.360 nan 0.000 0.420 635 V N 3.405 123.357 119.914 0.062 0.000 2.498 635 V HA 0.015 4.134 4.120 -0.002 0.000 0.279 635 V C 1.026 177.133 176.094 0.021 0.000 1.048 635 V CA 0.385 62.707 62.300 0.037 0.000 0.967 635 V CB 1.366 33.245 31.823 0.094 0.000 0.988 635 V HN 0.867 nan 8.190 nan 0.000 0.473 636 S N 4.055 119.734 115.700 -0.035 0.000 2.499 636 S HA 0.312 4.781 4.470 -0.002 0.000 0.225 636 S C 0.711 175.299 174.600 -0.019 0.000 1.050 636 S CA -0.285 57.896 58.200 -0.031 0.000 0.928 636 S CB 0.343 63.505 63.200 -0.063 0.000 0.803 636 S HN 0.576 nan 8.310 nan 0.000 0.506 637 R N 0.147 120.632 120.500 -0.024 0.000 2.725 637 R HA 0.697 5.036 4.340 -0.002 0.000 0.277 637 R C -1.807 174.537 176.300 0.072 0.000 0.987 637 R CA -0.414 55.697 56.100 0.018 0.000 0.901 637 R CB 1.720 32.150 30.300 0.216 0.000 1.207 637 R HN 0.231 nan 8.270 nan 0.000 0.463 638 L N 3.709 124.916 121.223 -0.026 0.000 2.377 638 L HA 0.530 4.869 4.340 -0.002 0.000 0.270 638 L C -1.059 175.812 176.870 0.002 0.000 0.991 638 L CA -0.404 54.464 54.840 0.046 0.000 0.851 638 L CB 1.014 43.067 42.059 -0.009 0.000 1.218 638 L HN 0.480 nan 8.230 nan 0.000 0.420 639 F N 3.856 123.941 119.950 0.226 0.000 2.308 639 F HA 0.318 4.844 4.527 -0.001 0.000 0.370 639 F C 0.131 176.141 175.800 0.351 0.000 1.100 639 F CA -0.652 57.535 58.000 0.311 0.000 1.108 639 F CB 1.402 40.635 39.000 0.388 0.000 1.293 639 F HN 0.270 nan 8.300 nan 0.000 0.478 640 L N 4.238 125.644 121.223 0.304 0.000 2.410 640 L HA 0.197 4.536 4.340 -0.002 0.000 0.273 640 L C 0.591 177.460 176.870 -0.002 0.000 1.152 640 L CA 0.051 54.972 54.840 0.134 0.000 0.855 640 L CB 0.299 42.378 42.059 0.033 0.000 1.129 640 L HN 0.444 nan 8.230 nan 0.000 0.463 641 E N 7.001 126.960 120.200 -0.403 0.000 2.480 641 E HA -0.016 4.333 4.350 -0.002 0.000 0.258 641 E C -1.968 174.266 176.600 -0.611 0.000 0.984 641 E CA -1.162 54.508 56.400 -1.217 0.000 0.930 641 E CB 1.153 30.105 29.700 -1.247 0.000 0.936 641 E HN 0.535 nan 8.360 nan 0.000 0.466 642 P HA -0.175 nan 4.420 nan 0.000 0.213 642 P C 1.392 178.604 177.300 -0.147 0.000 1.170 642 P CA 2.470 65.438 63.100 -0.221 0.000 0.898 642 P CB -0.097 31.524 31.700 -0.133 0.000 0.787 643 T N -2.013 112.463 114.554 -0.130 0.000 2.643 643 T HA -0.118 4.231 4.350 -0.002 0.000 0.264 643 T C 1.779 176.471 174.700 -0.013 0.000 1.045 643 T CA 1.151 63.234 62.100 -0.028 0.000 1.155 643 T CB -0.706 68.186 68.868 0.041 0.000 0.863 643 T HN 0.067 nan 8.240 nan 0.000 0.420 644 R N 0.603 121.096 120.500 -0.012 0.000 2.437 644 R HA 0.327 4.667 4.340 -0.002 0.000 0.257 644 R C 0.314 176.560 176.300 -0.090 0.000 0.927 644 R CA -0.206 55.882 56.100 -0.021 0.000 1.078 644 R CB 0.243 30.576 30.300 0.055 0.000 1.161 644 R HN 0.369 nan 8.270 nan 0.000 0.529 645 K N 1.054 121.358 120.400 -0.159 0.000 3.035 645 K HA -0.202 4.117 4.320 -0.002 0.000 0.262 645 K C -0.361 176.156 176.600 -0.139 0.000 1.024 645 K CA 0.852 57.048 56.287 -0.150 0.000 0.748 645 K CB -0.758 31.696 32.500 -0.078 0.000 1.247 645 K HN 0.242 nan 8.250 nan 0.000 0.482 646 D N -0.158 120.115 120.400 -0.210 0.000 2.423 646 D HA 0.142 4.781 4.640 -0.002 0.000 0.212 646 D C 0.990 177.180 176.300 -0.185 0.000 1.060 646 D CA 0.619 54.519 54.000 -0.166 0.000 0.872 646 D CB 0.362 41.067 40.800 -0.159 0.000 1.012 646 D HN 0.510 nan 8.370 nan 0.000 0.503 647 I N -2.206 118.196 120.570 -0.281 0.000 3.002 647 I HA 0.799 4.968 4.170 -0.002 0.000 0.310 647 I C -1.145 174.927 176.117 -0.076 0.000 1.087 647 I CA -1.255 59.937 61.300 -0.179 0.000 1.017 647 I CB 2.565 40.425 38.000 -0.233 0.000 1.226 647 I HN -0.259 nan 8.210 nan 0.000 0.443 648 A N 3.941 126.811 122.820 0.083 0.000 2.520 648 A HA 0.774 5.093 4.320 -0.002 0.000 0.298 648 A C -1.377 176.393 177.584 0.310 0.000 1.051 648 A CA -0.581 51.588 52.037 0.221 0.000 0.690 648 A CB 1.665 20.727 19.000 0.102 0.000 1.281 648 A HN 0.739 nan 8.150 nan 0.000 0.402 649 L N 2.092 123.595 121.223 0.466 0.000 2.295 649 L HA 0.555 4.894 4.340 -0.002 0.000 0.285 649 L C -0.814 176.314 176.870 0.430 0.000 1.035 649 L CA -0.438 54.639 54.840 0.395 0.000 0.806 649 L CB 1.346 43.561 42.059 0.259 0.000 1.214 649 L HN 0.602 nan 8.230 nan 0.000 0.426 650 L N 3.862 125.268 121.223 0.304 0.000 2.322 650 L HA 0.529 4.868 4.340 -0.002 0.000 0.281 650 L C -0.267 176.584 176.870 -0.031 0.000 1.014 650 L CA -0.662 54.266 54.840 0.146 0.000 0.815 650 L CB 1.688 43.768 42.059 0.034 0.000 1.247 650 L HN 0.522 nan 8.230 nan 0.000 0.421 651 K N 3.824 124.023 120.400 -0.335 0.000 2.183 651 K HA 0.555 4.874 4.320 -0.002 0.000 0.274 651 K C -0.840 175.480 176.600 -0.466 0.000 1.009 651 K CA -0.618 55.088 56.287 -0.969 0.000 0.888 651 K CB 1.170 32.839 32.500 -1.384 0.000 1.078 651 K HN 0.557 nan 8.250 nan 0.000 0.459 652 L N 3.578 124.553 121.223 -0.413 0.000 2.371 652 L HA 0.080 4.419 4.340 -0.002 0.000 0.272 652 L C 1.636 178.400 176.870 -0.177 0.000 1.124 652 L CA -0.368 54.352 54.840 -0.201 0.000 0.816 652 L CB 1.477 43.459 42.059 -0.127 0.000 1.129 652 L HN 0.879 nan 8.230 nan 0.000 0.448 653 S N 0.301 115.942 115.700 -0.099 0.000 2.440 653 S HA -0.091 4.378 4.470 -0.002 0.000 0.238 653 S C 0.680 175.245 174.600 -0.059 0.000 1.010 653 S CA 0.560 58.717 58.200 -0.071 0.000 0.972 653 S CB -0.306 62.871 63.200 -0.038 0.000 0.774 653 S HN 0.745 nan 8.310 nan 0.000 0.501 654 S N 0.142 115.807 115.700 -0.058 0.000 2.543 654 S HA 0.593 5.062 4.470 -0.002 0.000 0.271 654 S C -3.549 171.029 174.600 -0.037 0.000 1.148 654 S CA -1.661 56.517 58.200 -0.038 0.000 0.914 654 S CB 1.407 64.595 63.200 -0.020 0.000 1.096 654 S HN -0.073 nan 8.310 nan 0.000 0.471 655 P HA 0.204 nan 4.420 nan 0.000 0.261 655 P C -0.180 177.124 177.300 0.007 0.000 1.173 655 P CA 0.352 63.450 63.100 -0.004 0.000 0.760 655 P CB 0.156 31.867 31.700 0.018 0.000 0.783 656 A N 3.739 126.569 122.820 0.016 0.000 2.445 656 A HA 0.218 4.537 4.320 -0.002 0.000 0.242 656 A C 0.015 177.616 177.584 0.028 0.000 1.075 656 A CA -0.266 51.785 52.037 0.023 0.000 0.777 656 A CB 0.118 19.140 19.000 0.037 0.000 1.013 656 A HN 0.392 nan 8.150 nan 0.000 0.493 657 V N 3.583 123.510 119.914 0.020 0.000 2.408 657 V HA 0.121 4.240 4.120 -0.002 0.000 0.267 657 V C -0.053 176.042 176.094 0.002 0.000 1.047 657 V CA -0.059 62.254 62.300 0.022 0.000 0.937 657 V CB 0.505 32.339 31.823 0.018 0.000 0.999 657 V HN 0.623 nan 8.190 nan 0.000 0.472 658 I N 6.338 126.918 120.570 0.017 0.000 2.452 658 I HA 0.351 4.520 4.170 -0.002 0.000 0.287 658 I C 0.866 176.868 176.117 -0.191 0.000 1.079 658 I CA 0.999 62.265 61.300 -0.056 0.000 1.387 658 I CB 1.096 39.126 38.000 0.050 0.000 1.404 658 I HN 0.894 nan 8.210 nan 0.000 0.522 659 T N 0.598 114.882 114.554 -0.451 0.000 2.693 659 T HA 0.307 4.656 4.350 -0.002 0.000 0.278 659 T C 0.521 174.581 174.700 -1.068 0.000 0.994 659 T CA -0.538 61.220 62.100 -0.570 0.000 1.033 659 T CB 1.134 69.860 68.868 -0.236 0.000 1.342 659 T HN 0.582 nan 8.240 nan 0.000 0.538 660 D N -0.419 119.604 120.400 -0.629 0.000 2.378 660 D HA 0.013 4.652 4.640 -0.002 0.000 0.227 660 D C 0.940 177.050 176.300 -0.316 0.000 1.012 660 D CA 0.361 54.113 54.000 -0.414 0.000 0.905 660 D CB 0.063 40.830 40.800 -0.055 0.000 0.895 660 D HN 0.623 nan 8.370 nan 0.000 0.532 661 K N -0.386 119.824 120.400 -0.316 0.000 2.450 661 K HA 0.212 4.531 4.320 -0.002 0.000 0.206 661 K C -0.353 176.190 176.600 -0.095 0.000 1.148 661 K CA -0.016 56.148 56.287 -0.206 0.000 1.014 661 K CB 2.418 34.728 32.500 -0.316 0.000 0.966 661 K HN -0.078 nan 8.250 nan 0.000 0.566 662 V N 2.983 122.805 119.914 -0.153 0.000 2.439 662 V HA 0.421 4.540 4.120 -0.002 0.000 0.277 662 V C -0.952 175.084 176.094 -0.098 0.000 1.008 662 V CA -0.594 61.666 62.300 -0.066 0.000 0.846 662 V CB 1.193 33.002 31.823 -0.024 0.000 1.031 662 V HN 0.109 nan 8.190 nan 0.000 0.441 663 I N 5.468 126.041 120.570 0.006 0.000 2.619 663 I HA 0.488 4.657 4.170 -0.002 0.000 0.292 663 I C -2.754 173.555 176.117 0.320 0.000 1.100 663 I CA -2.257 59.109 61.300 0.110 0.000 1.043 663 I CB 3.438 41.527 38.000 0.150 0.000 1.239 663 I HN 0.334 nan 8.210 nan 0.000 0.420 664 P HA 0.172 nan 4.420 nan 0.000 0.271 664 P C -0.688 176.770 177.300 0.262 0.000 1.218 664 P CA -0.202 63.062 63.100 0.274 0.000 0.780 664 P CB 0.763 32.559 31.700 0.161 0.000 0.901 665 A N 2.206 125.063 122.820 0.061 0.000 2.322 665 A HA 0.354 4.673 4.320 -0.002 0.000 0.269 665 A C 0.091 177.511 177.584 -0.274 0.000 1.094 665 A CA -0.276 51.429 52.037 -0.554 0.000 0.807 665 A CB -0.045 18.302 19.000 -1.088 0.000 1.047 665 A HN 0.600 nan 8.150 nan 0.000 0.487 666 c N 1.276 119.703 118.600 -0.287 0.000 2.534 666 c HA 0.493 5.062 4.570 -0.002 0.000 0.385 666 c C 0.289 174.287 174.090 -0.153 0.000 1.264 666 c CA -0.536 55.694 56.329 -0.165 0.000 2.342 666 c CB -0.200 42.218 42.510 -0.153 0.000 2.564 666 c HN 0.688 nan 8.230 nan 0.000 0.603 667 L N 4.493 125.654 121.223 -0.104 0.000 2.343 667 L HA 0.543 4.882 4.340 -0.002 0.000 0.275 667 L C -1.522 175.305 176.870 -0.072 0.000 1.056 667 L CA -1.975 52.822 54.840 -0.072 0.000 0.804 667 L CB 0.445 42.470 42.059 -0.056 0.000 1.203 667 L HN 0.521 nan 8.230 nan 0.000 0.440 668 P HA 0.196 nan 4.420 nan 0.000 0.276 668 P C -0.762 176.521 177.300 -0.029 0.000 1.252 668 P CA -0.497 62.581 63.100 -0.036 0.000 0.802 668 P CB 0.772 32.531 31.700 0.097 0.000 1.035 669 S N 0.835 116.487 115.700 -0.079 0.000 2.572 669 S HA 0.222 4.691 4.470 -0.002 0.000 0.279 669 S C -2.320 172.306 174.600 0.044 0.000 1.341 669 S CA -1.105 57.069 58.200 -0.043 0.000 1.043 669 S CB -1.070 62.075 63.200 -0.092 0.000 0.887 669 S HN 0.301 nan 8.310 nan 0.000 0.516 670 P HA -0.037 nan 4.420 nan 0.000 0.259 670 P C 0.768 178.093 177.300 0.041 0.000 1.163 670 P CA 0.830 63.945 63.100 0.024 0.000 0.760 670 P CB -0.123 31.577 31.700 0.001 0.000 0.762 671 N N 1.428 120.140 118.700 0.021 0.000 2.900 671 N HA -0.295 4.444 4.740 -0.002 0.000 0.240 671 N C -0.132 175.397 175.510 0.032 0.000 0.953 671 N CA 0.002 53.050 53.050 -0.003 0.000 0.950 671 N CB -0.999 37.477 38.487 -0.019 0.000 1.102 671 N HN 0.415 nan 8.380 nan 0.000 0.593 672 Y N 2.219 122.498 120.300 -0.034 0.000 2.895 672 Y HA 0.017 4.567 4.550 -0.001 0.000 0.334 672 Y C 0.318 176.203 175.900 -0.024 0.000 1.261 672 Y CA 0.684 58.766 58.100 -0.030 0.000 1.560 672 Y CB 0.361 38.802 38.460 -0.032 0.000 1.253 672 Y HN 0.044 nan 8.280 nan 0.000 0.582 673 M N 7.940 127.069 119.600 -0.785 0.000 2.061 673 M HA 0.199 4.678 4.480 -0.002 0.000 0.346 673 M C -0.840 174.869 176.300 -0.986 0.000 1.112 673 M CA -0.764 54.156 55.300 -0.634 0.000 1.021 673 M CB 0.660 33.055 32.600 -0.341 0.000 1.530 673 M HN 0.355 nan 8.290 nan 0.000 0.437 674 V N 3.426 122.959 119.914 -0.636 0.000 2.557 674 V HA 0.058 4.177 4.120 -0.002 0.000 0.301 674 V C 1.081 177.038 176.094 -0.229 0.000 1.026 674 V CA -0.414 61.676 62.300 -0.350 0.000 1.137 674 V CB 0.014 31.780 31.823 -0.095 0.000 0.917 674 V HN 0.928 nan 8.190 nan 0.000 0.484 675 A N 3.880 126.623 122.820 -0.128 0.000 2.462 675 A HA 0.215 4.534 4.320 -0.002 0.000 0.243 675 A C 0.370 177.922 177.584 -0.052 0.000 1.076 675 A CA -0.264 51.730 52.037 -0.072 0.000 0.773 675 A CB -0.064 18.932 19.000 -0.006 0.000 1.010 675 A HN 0.972 nan 8.150 nan 0.000 0.493 676 D N -0.151 120.220 120.400 -0.050 0.000 2.478 676 D HA 0.138 4.777 4.640 -0.002 0.000 0.234 676 D C 1.151 177.430 176.300 -0.035 0.000 1.154 676 D CA 1.210 55.183 54.000 -0.044 0.000 0.874 676 D CB 0.261 41.041 40.800 -0.033 0.000 1.198 676 D HN 0.703 nan 8.370 nan 0.000 0.455 677 R N 0.359 120.832 120.500 -0.046 0.000 4.010 677 R HA -0.204 4.135 4.340 -0.002 0.000 0.409 677 R C -0.361 175.916 176.300 -0.037 0.000 1.120 677 R CA 1.519 57.594 56.100 -0.043 0.000 1.244 677 R CB -2.233 28.054 30.300 -0.021 0.000 1.799 677 R HN 0.590 nan 8.270 nan 0.000 0.559 678 T N 2.218 116.755 114.554 -0.028 0.000 2.905 678 T HA 0.018 4.367 4.350 -0.002 0.000 0.299 678 T C 0.085 174.765 174.700 -0.034 0.000 1.024 678 T CA 0.098 62.195 62.100 -0.005 0.000 1.151 678 T CB 0.636 69.512 68.868 0.014 0.000 0.987 678 T HN 0.070 nan 8.240 nan 0.000 0.535 679 E N 1.784 121.976 120.200 -0.013 0.000 2.289 679 E HA 0.360 4.709 4.350 -0.002 0.000 0.278 679 E C -0.301 176.265 176.600 -0.057 0.000 1.032 679 E CA -0.238 56.112 56.400 -0.084 0.000 0.854 679 E CB 0.869 30.529 29.700 -0.066 0.000 1.046 679 E HN 0.632 nan 8.360 nan 0.000 0.409 680 c N 2.215 120.690 118.600 -0.208 0.000 3.108 680 c HA 0.650 5.219 4.570 -0.002 0.000 0.321 680 c C -0.698 173.149 174.090 -0.406 0.000 1.357 680 c CA -0.773 55.498 56.329 -0.096 0.000 1.562 680 c CB 0.838 43.294 42.510 -0.089 0.000 2.003 680 c HN 0.634 nan 8.230 nan 0.000 0.460 681 F N 0.945 120.882 119.950 -0.022 0.000 2.556 681 F HA 0.644 5.170 4.527 -0.002 0.000 0.314 681 F C -0.129 175.507 175.800 -0.272 0.000 1.106 681 F CA -0.595 57.318 58.000 -0.145 0.000 0.911 681 F CB 1.222 40.085 39.000 -0.228 0.000 1.190 681 F HN 0.415 nan 8.300 nan 0.000 0.448 682 I N 3.008 123.526 120.570 -0.086 0.000 2.359 682 I HA 0.623 4.792 4.170 -0.002 0.000 0.294 682 I C -0.526 175.481 176.117 -0.182 0.000 0.987 682 I CA -0.013 61.219 61.300 -0.113 0.000 1.225 682 I CB 1.166 39.164 38.000 -0.002 0.000 1.366 682 I HN 0.770 nan 8.210 nan 0.000 0.466 683 T N 2.760 117.148 114.554 -0.275 0.000 2.916 683 T HA 0.975 5.324 4.350 -0.002 0.000 0.292 683 T C -0.272 174.266 174.700 -0.270 0.000 1.055 683 T CA -0.506 61.356 62.100 -0.396 0.000 1.009 683 T CB 1.929 70.323 68.868 -0.790 0.000 1.118 683 T HN 1.087 nan 8.240 nan 0.000 0.497 684 G N -0.570 108.007 108.800 -0.373 0.000 2.336 684 G HA2 0.284 4.243 3.960 -0.002 0.000 0.300 684 G HA3 0.284 4.243 3.960 -0.002 0.000 0.300 684 G C -0.596 174.076 174.900 -0.381 0.000 1.375 684 G CA -0.686 44.228 45.100 -0.311 0.000 0.885 684 G HN 0.663 nan 8.290 nan 0.000 0.599 685 W N 0.283 121.604 121.300 0.035 0.000 2.630 685 W HA 0.379 5.038 4.660 -0.002 0.000 0.271 685 W C 1.550 178.150 176.519 0.134 0.000 1.244 685 W CA 1.483 58.834 57.345 0.009 0.000 1.353 685 W CB 0.014 29.367 29.460 -0.179 0.000 1.080 685 W HN 1.669 nan 8.180 nan 0.000 0.594 686 G N 1.730 110.812 108.800 0.470 0.000 2.860 686 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.553 686 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.553 686 G C 0.342 175.461 174.900 0.366 0.000 1.439 686 G CA 0.258 45.595 45.100 0.394 0.000 0.879 686 G HN 0.388 nan 8.290 nan 0.000 0.545 687 E N -2.273 118.083 120.200 0.259 0.000 2.514 687 E HA 0.214 4.563 4.350 -0.002 0.000 0.215 687 E C 0.790 177.465 176.600 0.125 0.000 0.946 687 E CA 0.360 56.880 56.400 0.201 0.000 1.038 687 E CB 0.170 29.978 29.700 0.181 0.000 1.069 687 E HN 0.532 nan 8.360 nan 0.000 0.503 688 T N 3.442 118.053 114.554 0.095 0.000 2.778 688 T HA -0.046 4.303 4.350 -0.002 0.000 0.282 688 T C 0.048 174.792 174.700 0.074 0.000 0.983 688 T CA 0.278 62.416 62.100 0.063 0.000 1.193 688 T CB 0.276 69.175 68.868 0.051 0.000 0.938 688 T HN 0.128 nan 8.240 nan 0.000 0.523 689 Q N 1.844 121.679 119.800 0.060 0.000 2.352 689 Q HA 0.303 4.642 4.340 -0.002 0.000 0.260 689 Q C 1.357 177.388 176.000 0.052 0.000 0.976 689 Q CA 0.252 56.088 55.803 0.056 0.000 0.881 689 Q CB 0.836 29.601 28.738 0.044 0.000 1.235 689 Q HN 1.084 nan 8.270 nan 0.000 0.419 690 G N 2.477 111.308 108.800 0.051 0.000 2.356 690 G HA2 -0.284 3.676 3.960 -0.002 0.000 0.296 690 G HA3 -0.284 3.676 3.960 -0.002 0.000 0.296 690 G C 0.261 175.200 174.900 0.064 0.000 1.022 690 G CA 0.917 46.047 45.100 0.050 0.000 0.961 690 G HN 0.731 nan 8.290 nan 0.000 0.510 691 T N -2.992 111.609 114.554 0.079 0.000 2.905 691 T HA 0.680 5.029 4.350 -0.002 0.000 0.283 691 T C 0.344 175.139 174.700 0.158 0.000 1.031 691 T CA -0.851 61.320 62.100 0.117 0.000 1.002 691 T CB 1.624 70.565 68.868 0.120 0.000 1.200 691 T HN 1.057 nan 8.240 nan 0.000 0.560 692 F N 1.833 121.804 119.950 0.036 0.000 2.637 692 F HA 0.323 4.849 4.527 -0.002 0.000 0.372 692 F C 1.637 177.464 175.800 0.045 0.000 1.107 692 F CA 0.950 58.973 58.000 0.039 0.000 1.325 692 F CB -0.634 38.389 39.000 0.038 0.000 1.016 692 F HN 1.132 nan 8.300 nan 0.000 0.593 693 G N 4.432 112.831 108.800 -0.669 0.000 2.380 693 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.298 693 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.298 693 G C 0.384 175.174 174.900 -0.183 0.000 0.989 693 G CA 0.307 45.093 45.100 -0.524 0.000 0.836 693 G HN 1.425 nan 8.290 nan 0.000 0.511 694 A N -1.193 121.586 122.820 -0.069 0.000 2.520 694 A HA 0.605 4.924 4.320 -0.002 0.000 0.235 694 A C 2.072 179.664 177.584 0.014 0.000 1.065 694 A CA 1.626 53.670 52.037 0.013 0.000 0.764 694 A CB -0.060 18.962 19.000 0.036 0.000 1.002 694 A HN 2.358 nan 8.150 nan 0.000 0.502 695 G N -0.081 108.764 108.800 0.076 0.000 2.245 695 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.264 695 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.264 695 G C -0.079 174.891 174.900 0.117 0.000 0.985 695 G CA 0.737 45.880 45.100 0.072 0.000 0.625 695 G HN 0.899 nan 8.290 nan 0.000 0.536 696 L N 0.021 121.271 121.223 0.045 0.000 2.334 696 L HA 0.797 5.136 4.340 -0.002 0.000 0.272 696 L C 0.463 177.145 176.870 -0.314 0.000 1.020 696 L CA -1.322 53.420 54.840 -0.163 0.000 0.812 696 L CB 1.304 43.208 42.059 -0.258 0.000 1.264 696 L HN 0.161 nan 8.230 nan 0.000 0.439 697 L N 2.500 123.338 121.223 -0.641 0.000 2.455 697 L HA 0.261 4.600 4.340 -0.002 0.000 0.272 697 L C -0.186 176.453 176.870 -0.385 0.000 1.174 697 L CA 0.677 54.967 54.840 -0.916 0.000 0.869 697 L CB -0.322 41.359 42.059 -0.630 0.000 1.130 697 L HN 0.558 nan 8.230 nan 0.000 0.474 698 K N 3.907 124.090 120.400 -0.361 0.000 2.350 698 K HA 0.628 4.947 4.320 -0.002 0.000 0.241 698 K C -1.168 175.373 176.600 -0.098 0.000 0.994 698 K CA -0.807 55.410 56.287 -0.116 0.000 0.839 698 K CB 2.130 34.602 32.500 -0.047 0.000 1.244 698 K HN 0.735 nan 8.250 nan 0.000 0.443 699 E N -0.213 120.008 120.200 0.035 0.000 2.416 699 E HA 0.782 5.131 4.350 -0.002 0.000 0.273 699 E C -1.700 174.990 176.600 0.149 0.000 0.935 699 E CA -1.372 55.047 56.400 0.033 0.000 0.784 699 E CB 2.148 31.935 29.700 0.146 0.000 1.301 699 E HN 0.521 nan 8.360 nan 0.000 0.454 700 A N 1.558 124.472 122.820 0.157 0.000 2.517 700 A HA 0.350 4.669 4.320 -0.002 0.000 0.297 700 A C -1.285 176.315 177.584 0.026 0.000 1.050 700 A CA -0.702 51.413 52.037 0.130 0.000 0.694 700 A CB 2.023 21.071 19.000 0.081 0.000 1.277 700 A HN 0.602 nan 8.150 nan 0.000 0.400 701 Q N 1.298 121.036 119.800 -0.103 0.000 2.267 701 Q HA 0.706 5.045 4.340 -0.002 0.000 0.255 701 Q C -1.553 174.234 176.000 -0.355 0.000 0.923 701 Q CA -0.206 55.268 55.803 -0.549 0.000 0.925 701 Q CB 0.683 29.092 28.738 -0.548 0.000 1.195 701 Q HN 0.687 nan 8.270 nan 0.000 0.417 702 L N 6.037 127.007 121.223 -0.422 0.000 2.455 702 L HA 0.575 4.914 4.340 -0.002 0.000 0.264 702 L C -2.429 174.231 176.870 -0.349 0.000 0.968 702 L CA -2.201 52.407 54.840 -0.388 0.000 0.827 702 L CB 2.420 44.310 42.059 -0.281 0.000 1.317 702 L HN 0.620 nan 8.230 nan 0.000 0.407 703 P HA 0.169 nan 4.420 nan 0.000 0.282 703 P C -0.543 176.645 177.300 -0.186 0.000 1.249 703 P CA -0.350 62.616 63.100 -0.224 0.000 0.806 703 P CB 1.818 33.404 31.700 -0.190 0.000 0.984 704 V N 4.198 124.032 119.914 -0.133 0.000 2.614 704 V HA 0.074 4.193 4.120 -0.002 0.000 0.291 704 V C 0.793 176.829 176.094 -0.096 0.000 1.049 704 V CA 0.075 62.310 62.300 -0.108 0.000 1.038 704 V CB 0.255 32.029 31.823 -0.082 0.000 0.980 704 V HN 0.375 nan 8.190 nan 0.000 0.481 705 I N 4.413 124.930 120.570 -0.089 0.000 2.330 705 I HA 0.273 4.442 4.170 -0.002 0.000 0.286 705 I C 0.546 176.628 176.117 -0.059 0.000 1.025 705 I CA -0.318 60.925 61.300 -0.094 0.000 1.197 705 I CB 1.094 39.010 38.000 -0.140 0.000 1.358 705 I HN 0.778 nan 8.210 nan 0.000 0.467 706 E N 5.996 126.166 120.200 -0.050 0.000 2.568 706 E HA -0.085 4.264 4.350 -0.002 0.000 0.262 706 E C 0.713 177.304 176.600 -0.016 0.000 0.961 706 E CA 0.213 56.592 56.400 -0.036 0.000 0.945 706 E CB 0.697 30.378 29.700 -0.031 0.000 0.924 706 E HN 0.567 nan 8.360 nan 0.000 0.467 707 N N 3.505 122.199 118.700 -0.009 0.000 2.060 707 N HA -0.224 4.515 4.740 -0.002 0.000 0.195 707 N C 1.345 176.872 175.510 0.029 0.000 1.028 707 N CA 1.570 54.627 53.050 0.011 0.000 0.861 707 N CB -0.035 38.456 38.487 0.007 0.000 1.029 707 N HN 0.469 nan 8.380 nan 0.000 0.428 708 K N 0.564 120.978 120.400 0.022 0.000 2.152 708 K HA -0.096 4.223 4.320 -0.002 0.000 0.206 708 K C 1.975 178.614 176.600 0.065 0.000 1.048 708 K CA 0.824 57.133 56.287 0.037 0.000 0.933 708 K CB 0.023 32.538 32.500 0.025 0.000 0.721 708 K HN 0.055 nan 8.250 nan 0.000 0.447 709 V N 0.277 120.228 119.914 0.061 0.000 2.446 709 V HA -0.218 3.901 4.120 -0.002 0.000 0.244 709 V C 2.328 178.523 176.094 0.168 0.000 1.039 709 V CA 1.150 63.512 62.300 0.104 0.000 1.045 709 V CB 0.025 31.878 31.823 0.049 0.000 0.681 709 V HN 0.494 nan 8.190 nan 0.000 0.459 710 c N 0.687 119.335 118.600 0.080 0.000 2.413 710 c HA -0.185 4.384 4.570 -0.002 0.000 0.276 710 c C 2.475 176.674 174.090 0.182 0.000 1.248 710 c CA 1.800 58.180 56.329 0.085 0.000 1.742 710 c CB -1.630 40.897 42.510 0.029 0.000 2.017 710 c HN 0.661 nan 8.230 nan 0.000 0.481 711 N N -0.527 118.251 118.700 0.131 0.000 2.550 711 N HA 0.006 4.745 4.740 -0.002 0.000 0.186 711 N C 0.392 175.979 175.510 0.128 0.000 1.110 711 N CA -0.058 53.059 53.050 0.112 0.000 0.912 711 N CB -0.001 38.530 38.487 0.074 0.000 0.968 711 N HN 0.558 nan 8.380 nan 0.000 0.448 712 R N 0.167 120.775 120.500 0.181 0.000 2.758 712 R HA -0.136 4.203 4.340 -0.002 0.000 0.263 712 R C 0.888 177.225 176.300 0.062 0.000 1.010 712 R CA -0.033 56.148 56.100 0.135 0.000 1.114 712 R CB 0.240 30.633 30.300 0.156 0.000 0.985 712 R HN 0.255 nan 8.270 nan 0.000 0.439 713 Y N 2.570 122.833 120.300 -0.062 0.000 2.132 713 Y HA -0.315 4.234 4.550 -0.002 0.000 0.280 713 Y C 1.851 177.642 175.900 -0.181 0.000 1.193 713 Y CA 2.263 60.308 58.100 -0.092 0.000 1.157 713 Y CB 0.106 38.517 38.460 -0.082 0.000 0.966 713 Y HN 0.632 nan 8.280 nan 0.000 0.511 714 E N -0.744 119.209 120.200 -0.413 0.000 2.478 714 E HA -0.083 4.266 4.350 -0.002 0.000 0.198 714 E C 0.887 177.013 176.600 -0.789 0.000 1.046 714 E CA 0.705 56.689 56.400 -0.693 0.000 0.870 714 E CB -0.721 28.562 29.700 -0.695 0.000 0.818 714 E HN 0.568 nan 8.360 nan 0.000 0.527 715 F N -0.100 119.793 119.950 -0.095 0.000 2.243 715 F HA 0.190 4.716 4.527 -0.001 0.000 0.205 715 F C 1.778 177.530 175.800 -0.082 0.000 1.141 715 F CA -0.777 57.184 58.000 -0.066 0.000 1.193 715 F CB -0.043 38.944 39.000 -0.021 0.000 1.576 715 F HN -0.196 nan 8.300 nan 0.000 0.484 716 L N 1.033 122.366 121.223 0.184 0.000 2.592 716 L HA 0.102 4.441 4.340 -0.002 0.000 0.227 716 L C -0.031 176.854 176.870 0.025 0.000 1.127 716 L CA 0.466 55.350 54.840 0.073 0.000 0.884 716 L CB -1.731 40.375 42.059 0.077 0.000 1.065 716 L HN 0.531 nan 8.230 nan 0.000 0.457 717 N N 1.546 120.248 118.700 0.002 0.000 2.699 717 N HA -0.229 4.510 4.740 -0.002 0.000 0.256 717 N C 1.188 176.724 175.510 0.044 0.000 0.993 717 N CA 1.015 54.069 53.050 0.006 0.000 0.759 717 N CB -0.910 37.538 38.487 -0.065 0.000 0.906 717 N HN 0.601 nan 8.380 nan 0.000 0.541 718 G N -0.711 108.123 108.800 0.056 0.000 2.175 718 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.265 718 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.265 718 G C 1.234 176.157 174.900 0.038 0.000 0.979 718 G CA 0.691 45.821 45.100 0.050 0.000 0.663 718 G HN 0.530 nan 8.290 nan 0.000 0.533 719 R N -0.286 120.234 120.500 0.033 0.000 2.115 719 R HA 0.088 4.427 4.340 -0.002 0.000 0.226 719 R C 1.740 178.056 176.300 0.028 0.000 1.100 719 R CA 1.053 57.169 56.100 0.026 0.000 0.980 719 R CB -0.682 29.628 30.300 0.017 0.000 0.875 719 R HN 0.918 nan 8.270 nan 0.000 0.445 720 V N 2.533 122.468 119.914 0.035 0.000 2.508 720 V HA 0.108 4.227 4.120 -0.002 0.000 0.281 720 V C 0.008 176.123 176.094 0.034 0.000 1.041 720 V CA -0.323 61.998 62.300 0.036 0.000 1.016 720 V CB 1.254 33.102 31.823 0.042 0.000 0.984 720 V HN 0.068 nan 8.190 nan 0.000 0.478 721 Q N 3.533 123.354 119.800 0.036 0.000 2.180 721 Q HA 0.318 4.657 4.340 -0.002 0.000 0.241 721 Q C 1.546 177.562 176.000 0.027 0.000 0.970 721 Q CA 0.624 56.445 55.803 0.030 0.000 0.919 721 Q CB 1.674 30.431 28.738 0.032 0.000 1.222 721 Q HN 1.061 nan 8.270 nan 0.000 0.482 722 S N 0.638 116.344 115.700 0.010 0.000 2.390 722 S HA -0.239 4.231 4.470 -0.002 0.000 0.234 722 S C 1.437 176.035 174.600 -0.003 0.000 1.063 722 S CA 2.693 60.887 58.200 -0.009 0.000 1.108 722 S CB -0.435 62.747 63.200 -0.030 0.000 0.975 722 S HN 0.797 nan 8.310 nan 0.000 0.442 723 T N -0.490 114.073 114.554 0.015 0.000 3.227 723 T HA 0.219 4.568 4.350 -0.002 0.000 0.257 723 T C 0.272 175.081 174.700 0.181 0.000 1.162 723 T CA 0.216 62.357 62.100 0.067 0.000 1.051 723 T CB -0.463 68.484 68.868 0.133 0.000 0.953 723 T HN 0.678 nan 8.240 nan 0.000 0.535 724 E N 0.411 120.677 120.200 0.111 0.000 2.392 724 E HA 0.770 5.119 4.350 -0.002 0.000 0.269 724 E C -0.994 175.660 176.600 0.089 0.000 0.924 724 E CA -1.220 55.250 56.400 0.116 0.000 0.784 724 E CB 2.473 32.226 29.700 0.088 0.000 1.292 724 E HN 0.262 nan 8.360 nan 0.000 0.447 725 L N -0.881 120.410 121.223 0.113 0.000 2.415 725 L HA 0.755 5.094 4.340 -0.002 0.000 0.256 725 L C -1.671 175.282 176.870 0.138 0.000 1.010 725 L CA -0.684 54.209 54.840 0.089 0.000 0.826 725 L CB 2.011 44.111 42.059 0.067 0.000 1.405 725 L HN 0.722 nan 8.230 nan 0.000 0.410 726 c N 2.412 121.066 118.600 0.089 0.000 2.435 726 c HA 0.990 5.560 4.570 -0.002 0.000 0.333 726 c C 0.284 174.416 174.090 0.071 0.000 1.202 726 c CA -0.207 56.191 56.329 0.115 0.000 1.830 726 c CB 0.901 43.431 42.510 0.034 0.000 2.326 726 c HN 0.950 nan 8.230 nan 0.000 0.507 727 A N 1.745 124.645 122.820 0.134 0.000 2.520 727 A HA 0.990 5.309 4.320 -0.002 0.000 0.298 727 A C -0.430 177.161 177.584 0.011 0.000 1.051 727 A CA 0.335 52.354 52.037 -0.029 0.000 0.690 727 A CB 1.333 20.184 19.000 -0.249 0.000 1.281 727 A HN 2.362 nan 8.150 nan 0.000 0.402 728 G N 1.032 109.747 108.800 -0.142 0.000 2.402 728 G HA2 0.339 4.298 3.960 -0.002 0.000 0.666 728 G HA3 0.339 4.298 3.960 -0.002 0.000 0.666 728 G C -0.960 173.798 174.900 -0.237 0.000 1.402 728 G CA -1.059 43.938 45.100 -0.171 0.000 0.920 728 G HN 1.111 nan 8.290 nan 0.000 0.651 729 H N 0.606 119.638 119.070 -0.065 0.000 2.948 729 H HA 0.136 4.691 4.556 -0.002 0.000 0.351 729 H C 1.291 176.544 175.328 -0.124 0.000 1.079 729 H CA 0.262 56.261 56.048 -0.083 0.000 1.407 729 H CB 1.349 31.081 29.762 -0.050 0.000 1.373 729 H HN 0.295 nan 8.280 nan 0.000 0.605 730 L N 1.675 122.875 121.223 -0.038 0.000 2.341 730 L HA 0.132 4.471 4.340 -0.002 0.000 0.214 730 L C 1.020 177.911 176.870 0.036 0.000 1.115 730 L CA 1.044 55.766 54.840 -0.197 0.000 0.820 730 L CB -0.075 41.788 42.059 -0.327 0.000 0.944 730 L HN 0.685 nan 8.230 nan 0.000 0.452 731 A N -2.719 120.142 122.820 0.068 0.000 2.515 731 A HA 0.614 4.934 4.320 -0.002 0.000 0.296 731 A C 0.843 178.439 177.584 0.020 0.000 1.094 731 A CA -0.107 51.968 52.037 0.065 0.000 0.718 731 A CB 0.789 19.821 19.000 0.053 0.000 1.307 731 A HN 0.263 nan 8.150 nan 0.000 0.408 732 G N 0.032 108.833 108.800 0.001 0.000 2.321 732 G HA2 0.098 4.057 3.960 -0.002 0.000 0.287 732 G HA3 0.098 4.057 3.960 -0.002 0.000 0.287 732 G C 0.813 175.695 174.900 -0.030 0.000 1.018 732 G CA 1.207 46.282 45.100 -0.042 0.000 0.855 732 G HN 1.813 nan 8.290 nan 0.000 0.507 733 G N -1.476 107.355 108.800 0.051 0.000 2.563 733 G HA2 0.589 4.548 3.960 -0.002 0.000 0.283 733 G HA3 0.589 4.548 3.960 -0.002 0.000 0.283 733 G C 0.148 175.090 174.900 0.071 0.000 1.309 733 G CA 0.294 45.464 45.100 0.116 0.000 1.022 733 G HN 0.456 nan 8.290 nan 0.000 0.501 734 T N 0.434 115.036 114.554 0.080 0.000 2.845 734 T HA 0.275 4.624 4.350 -0.002 0.000 0.288 734 T C -0.529 174.186 174.700 0.025 0.000 0.980 734 T CA 0.007 62.136 62.100 0.048 0.000 1.071 734 T CB 1.330 70.231 68.868 0.057 0.000 0.941 734 T HN 0.438 nan 8.240 nan 0.000 0.487 735 D N 2.892 123.296 120.400 0.007 0.000 2.485 735 D HA 0.404 5.043 4.640 -0.002 0.000 0.221 735 D C -0.678 175.602 176.300 -0.034 0.000 1.112 735 D CA -0.195 53.798 54.000 -0.012 0.000 0.911 735 D CB -0.349 40.444 40.800 -0.012 0.000 1.019 735 D HN 0.642 nan 8.370 nan 0.000 0.516 736 S N 0.980 116.646 115.700 -0.057 0.000 2.735 736 S HA 0.113 4.582 4.470 -0.002 0.000 0.279 736 S C -0.894 173.618 174.600 -0.147 0.000 0.989 736 S CA -1.047 57.087 58.200 -0.109 0.000 0.883 736 S CB -0.379 62.778 63.200 -0.073 0.000 1.117 736 S HN 0.311 nan 8.310 nan 0.000 0.458 737 c N 2.506 120.915 118.600 -0.319 0.000 2.499 737 c HA 0.563 5.132 4.570 -0.002 0.000 0.386 737 c C 0.881 174.874 174.090 -0.161 0.000 1.293 737 c CA -0.307 55.740 56.329 -0.471 0.000 1.884 737 c CB -0.466 41.203 42.510 -1.402 0.000 2.509 737 c HN 0.804 nan 8.230 nan 0.000 0.566 738 Q N 1.420 121.328 119.800 0.180 0.000 2.180 738 Q HA 0.562 4.901 4.340 -0.002 0.000 0.241 738 Q C 1.007 177.298 176.000 0.485 0.000 0.970 738 Q CA 0.321 56.294 55.803 0.283 0.000 0.919 738 Q CB 1.264 30.128 28.738 0.210 0.000 1.222 738 Q HN 1.065 nan 8.270 nan 0.000 0.482 739 G N 1.254 110.241 108.800 0.312 0.000 2.596 739 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.295 739 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.295 739 G C -0.783 174.362 174.900 0.409 0.000 1.240 739 G CA 0.120 45.370 45.100 0.251 0.000 0.985 739 G HN 0.676 nan 8.290 nan 0.000 0.555 740 D N -0.442 120.072 120.400 0.190 0.000 2.601 740 D HA 0.521 5.160 4.640 -0.002 0.000 0.230 740 D C 0.007 175.905 176.300 -0.671 0.000 1.106 740 D CA 0.236 54.230 54.000 -0.009 0.000 0.873 740 D CB 1.787 42.680 40.800 0.155 0.000 1.515 740 D HN 0.567 nan 8.370 nan 0.000 0.468 741 S N -0.283 114.583 115.700 -1.389 0.000 2.563 741 S HA 0.303 4.772 4.470 -0.002 0.000 0.294 741 S C 1.335 175.639 174.600 -0.493 0.000 1.279 741 S CA 1.272 58.751 58.200 -1.202 0.000 1.069 741 S CB -0.009 62.744 63.200 -0.745 0.000 0.828 741 S HN 0.744 nan 8.310 nan 0.000 0.497 742 G N 3.256 111.846 108.800 -0.350 0.000 2.184 742 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.264 742 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.264 742 G C 0.597 175.444 174.900 -0.088 0.000 0.975 742 G CA 0.247 45.249 45.100 -0.163 0.000 0.642 742 G HN 1.324 nan 8.290 nan 0.000 0.536 743 G N 0.552 109.290 108.800 -0.103 0.000 2.606 743 G HA2 0.584 4.543 3.960 -0.002 0.000 0.252 743 G HA3 0.584 4.543 3.960 -0.002 0.000 0.252 743 G C -1.756 173.161 174.900 0.029 0.000 1.206 743 G CA -0.256 44.841 45.100 -0.005 0.000 0.861 743 G HN 0.333 nan 8.290 nan 0.000 0.561 744 P HA 0.250 nan 4.420 nan 0.000 0.278 744 P C -0.966 176.326 177.300 -0.012 0.000 1.238 744 P CA -0.525 62.605 63.100 0.051 0.000 0.794 744 P CB 1.843 33.632 31.700 0.149 0.000 0.955 745 L N 4.941 126.139 121.223 -0.042 0.000 2.353 745 L HA 0.335 4.674 4.340 -0.002 0.000 0.270 745 L C -0.562 176.270 176.870 -0.064 0.000 1.003 745 L CA -0.793 53.956 54.840 -0.152 0.000 0.862 745 L CB 0.875 42.706 42.059 -0.379 0.000 1.221 745 L HN 0.189 nan 8.230 nan 0.000 0.430 746 V N 1.113 121.037 119.914 0.016 0.000 2.732 746 V HA 0.765 4.884 4.120 -0.002 0.000 0.310 746 V C -0.388 175.877 176.094 0.285 0.000 1.053 746 V CA -0.667 61.711 62.300 0.130 0.000 0.957 746 V CB 1.464 33.414 31.823 0.213 0.000 1.018 746 V HN 0.768 nan 8.190 nan 0.000 0.452 747 c N 3.757 122.523 118.600 0.277 0.000 2.446 747 c HA 0.523 5.092 4.570 -0.002 0.000 0.329 747 c C -0.247 173.956 174.090 0.189 0.000 1.166 747 c CA -0.706 55.789 56.329 0.277 0.000 1.341 747 c CB 0.516 43.098 42.510 0.121 0.000 1.970 747 c HN 0.910 nan 8.230 nan 0.000 0.452 748 F N 2.962 122.943 119.950 0.051 0.000 2.578 748 F HA 0.274 4.800 4.527 -0.002 0.000 0.376 748 F C 0.687 176.409 175.800 -0.131 0.000 1.085 748 F CA 0.957 58.763 58.000 -0.323 0.000 1.260 748 F CB 0.439 39.185 39.000 -0.423 0.000 1.095 748 F HN 0.707 nan 8.300 nan 0.000 0.573 749 E N 6.497 126.210 120.200 -0.811 0.000 2.302 749 E HA 0.246 4.595 4.350 -0.002 0.000 0.263 749 E C -0.042 176.219 176.600 -0.565 0.000 0.897 749 E CA -0.514 55.622 56.400 -0.441 0.000 0.809 749 E CB 0.802 30.326 29.700 -0.294 0.000 1.270 749 E HN 0.796 nan 8.360 nan 0.000 0.410 750 K N 2.445 122.683 120.400 -0.270 0.000 11.208 750 K HA -0.323 3.996 4.320 -0.002 0.000 0.528 750 K C 0.560 177.093 176.600 -0.112 0.000 0.393 750 K CA 2.287 58.499 56.287 -0.125 0.000 1.921 750 K CB -1.087 31.330 32.500 -0.138 0.000 0.787 750 K HN 0.542 nan 8.250 nan 0.000 1.252 751 D N 1.038 121.237 120.400 -0.335 0.000 2.479 751 D HA 0.108 4.747 4.640 -0.002 0.000 0.216 751 D C -0.260 175.850 176.300 -0.316 0.000 1.110 751 D CA 0.643 54.538 54.000 -0.175 0.000 0.841 751 D CB 0.639 41.377 40.800 -0.102 0.000 1.040 751 D HN 0.377 nan 8.370 nan 0.000 0.505 752 K N -1.681 118.197 120.400 -0.869 0.000 2.507 752 K HA 0.257 4.576 4.320 -0.002 0.000 0.284 752 K C -1.339 174.768 176.600 -0.822 0.000 1.038 752 K CA -0.871 55.090 56.287 -0.543 0.000 0.903 752 K CB 0.591 32.965 32.500 -0.209 0.000 1.531 752 K HN -0.200 nan 8.250 nan 0.000 0.430 753 Y N 0.573 120.788 120.300 -0.142 0.000 2.323 753 Y HA 0.467 5.016 4.550 -0.002 0.000 0.331 753 Y C 0.078 175.808 175.900 -0.283 0.000 1.092 753 Y CA -0.543 57.509 58.100 -0.079 0.000 1.150 753 Y CB 1.339 39.892 38.460 0.156 0.000 1.200 753 Y HN 0.273 nan 8.280 nan 0.000 0.472 754 I N 4.410 124.928 120.570 -0.087 0.000 2.433 754 I HA 0.179 4.348 4.170 -0.002 0.000 0.292 754 I C -0.962 175.097 176.117 -0.096 0.000 1.001 754 I CA -1.125 60.090 61.300 -0.143 0.000 1.119 754 I CB 1.824 39.745 38.000 -0.132 0.000 1.289 754 I HN 0.361 nan 8.210 nan 0.000 0.438 755 L N 7.002 128.134 121.223 -0.153 0.000 2.515 755 L HA 0.101 4.440 4.340 -0.002 0.000 0.281 755 L C 1.017 177.876 176.870 -0.019 0.000 1.131 755 L CA 0.733 55.512 54.840 -0.101 0.000 0.905 755 L CB 0.056 42.042 42.059 -0.122 0.000 1.246 755 L HN 0.585 nan 8.230 nan 0.000 0.463 756 Q N 3.631 123.433 119.800 0.004 0.000 2.373 756 Q HA 0.366 4.705 4.340 -0.002 0.000 0.210 756 Q C 0.600 176.625 176.000 0.040 0.000 0.913 756 Q CA 0.720 56.546 55.803 0.038 0.000 0.911 756 Q CB 0.835 29.595 28.738 0.038 0.000 1.040 756 Q HN 0.754 nan 8.270 nan 0.000 0.521 757 G N -0.185 108.618 108.800 0.005 0.000 2.612 757 G HA2 0.527 4.486 3.960 -0.002 0.000 0.298 757 G HA3 0.527 4.486 3.960 -0.002 0.000 0.298 757 G C -1.421 173.527 174.900 0.080 0.000 1.336 757 G CA -0.335 44.795 45.100 0.051 0.000 0.953 757 G HN -0.069 nan 8.290 nan 0.000 0.482 758 V N 1.038 121.034 119.914 0.137 0.000 2.417 758 V HA 0.403 4.522 4.120 -0.002 0.000 0.291 758 V C 0.440 176.629 176.094 0.157 0.000 1.024 758 V CA -0.595 61.765 62.300 0.100 0.000 0.861 758 V CB 1.681 33.525 31.823 0.034 0.000 0.985 758 V HN 0.818 nan 8.190 nan 0.000 0.436 759 T N 3.560 118.195 114.554 0.135 0.000 2.888 759 T HA 0.206 4.555 4.350 -0.002 0.000 0.301 759 T C 0.252 174.813 174.700 -0.232 0.000 1.001 759 T CA 0.309 62.421 62.100 0.020 0.000 1.147 759 T CB 0.664 69.492 68.868 -0.066 0.000 0.931 759 T HN 0.656 nan 8.240 nan 0.000 0.541 760 S N 2.636 118.171 115.700 -0.275 0.000 2.571 760 S HA 0.212 4.681 4.470 -0.002 0.000 0.238 760 S C 0.553 175.061 174.600 -0.153 0.000 1.153 760 S CA -0.821 57.234 58.200 -0.242 0.000 1.141 760 S CB 0.080 63.200 63.200 -0.133 0.000 1.133 760 S HN 0.725 nan 8.310 nan 0.000 0.464 761 W N 2.900 124.080 121.300 -0.199 0.000 2.350 761 W HA -0.019 4.640 4.660 -0.002 0.000 0.289 761 W C 2.112 178.514 176.519 -0.196 0.000 1.215 761 W CA 1.230 58.451 57.345 -0.205 0.000 1.236 761 W CB -1.202 28.154 29.460 -0.174 0.000 1.130 761 W HN 0.813 nan 8.180 nan 0.000 0.541 762 G N 0.365 109.172 108.800 0.011 0.000 2.470 762 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.220 762 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.220 762 G C 1.607 176.493 174.900 -0.023 0.000 1.121 762 G CA 0.517 45.599 45.100 -0.030 0.000 0.766 762 G HN 0.210 nan 8.290 nan 0.000 0.553 763 L N -0.056 121.144 121.223 -0.038 0.000 2.291 763 L HA 0.247 4.586 4.340 -0.002 0.000 0.214 763 L C 1.306 178.150 176.870 -0.044 0.000 1.120 763 L CA 0.691 55.506 54.840 -0.043 0.000 0.799 763 L CB -0.366 41.655 42.059 -0.063 0.000 0.925 763 L HN 0.372 nan 8.230 nan 0.000 0.446 764 G N -1.203 107.567 108.800 -0.050 0.000 2.542 764 G HA2 0.032 3.991 3.960 -0.002 0.000 0.391 764 G HA3 0.032 3.991 3.960 -0.002 0.000 0.391 764 G C -1.124 173.733 174.900 -0.071 0.000 1.551 764 G CA -1.075 43.995 45.100 -0.049 0.000 0.946 764 G HN -0.056 nan 8.290 nan 0.000 0.662 765 c N 1.356 119.920 118.600 -0.061 0.000 2.349 765 c HA 0.936 5.505 4.570 -0.002 0.000 0.361 765 c C 1.477 175.543 174.090 -0.040 0.000 1.189 765 c CA 0.253 56.541 56.329 -0.068 0.000 2.155 765 c CB 1.111 43.537 42.510 -0.141 0.000 2.336 765 c HN 1.541 nan 8.230 nan 0.000 0.540 766 A N 2.071 124.884 122.820 -0.012 0.000 2.429 766 A HA 0.617 4.936 4.320 -0.002 0.000 0.242 766 A C 0.168 177.753 177.584 0.000 0.000 1.088 766 A CA 0.446 52.491 52.037 0.013 0.000 0.784 766 A CB 0.284 19.309 19.000 0.042 0.000 1.038 766 A HN 0.850 nan 8.150 nan 0.000 0.501 767 R N -0.108 120.403 120.500 0.019 0.000 2.799 767 R HA 0.351 4.691 4.340 -0.002 0.000 0.270 767 R C -2.481 173.842 176.300 0.038 0.000 1.010 767 R CA -1.959 54.152 56.100 0.018 0.000 0.916 767 R CB 0.598 30.910 30.300 0.021 0.000 1.228 767 R HN 0.329 nan 8.270 nan 0.000 0.469 768 P HA -0.115 nan 4.420 nan 0.000 0.217 768 P C 0.251 177.588 177.300 0.062 0.000 1.148 768 P CA 1.472 64.596 63.100 0.039 0.000 0.834 768 P CB 0.328 32.043 31.700 0.025 0.000 0.783 769 N N -1.541 117.208 118.700 0.082 0.000 2.282 769 N HA 0.144 4.883 4.740 -0.002 0.000 0.240 769 N C -0.373 175.271 175.510 0.222 0.000 1.182 769 N CA 0.172 53.310 53.050 0.147 0.000 0.874 769 N CB 0.396 38.965 38.487 0.137 0.000 1.126 769 N HN 0.143 nan 8.380 nan 0.000 0.516 770 K N 0.418 120.895 120.400 0.128 0.000 2.523 770 K HA 0.411 4.730 4.320 -0.002 0.000 0.257 770 K C -2.916 173.697 176.600 0.022 0.000 0.932 770 K CA -1.525 54.835 56.287 0.122 0.000 0.812 770 K CB 3.245 35.821 32.500 0.126 0.000 1.326 770 K HN -0.108 nan 8.250 nan 0.000 0.433 771 P HA 0.138 nan 4.420 nan 0.000 0.282 771 P C -0.267 177.047 177.300 0.023 0.000 1.259 771 P CA -0.307 62.777 63.100 -0.026 0.000 0.826 771 P CB 1.071 32.717 31.700 -0.092 0.000 1.064 772 G N 0.162 109.006 108.800 0.073 0.000 2.562 772 G HA2 0.468 4.427 3.960 -0.002 0.000 0.275 772 G HA3 0.468 4.427 3.960 -0.002 0.000 0.275 772 G C -0.786 174.113 174.900 -0.002 0.000 1.196 772 G CA -0.466 44.633 45.100 -0.003 0.000 0.908 772 G HN 0.353 nan 8.290 nan 0.000 0.524 773 V N 0.315 120.122 119.914 -0.178 0.000 2.628 773 V HA 0.559 4.678 4.120 -0.002 0.000 0.306 773 V C -1.065 174.849 176.094 -0.300 0.000 1.045 773 V CA -0.559 61.694 62.300 -0.079 0.000 0.905 773 V CB 1.227 33.025 31.823 -0.042 0.000 0.997 773 V HN 0.636 nan 8.190 nan 0.000 0.436 774 Y N 1.332 121.646 120.300 0.022 0.000 2.605 774 Y HA 0.597 5.146 4.550 -0.001 0.000 0.343 774 Y C 0.040 175.956 175.900 0.027 0.000 1.036 774 Y CA -1.098 57.011 58.100 0.016 0.000 1.065 774 Y CB 1.853 40.319 38.460 0.011 0.000 1.288 774 Y HN 0.333 nan 8.280 nan 0.000 0.481 775 V N 2.348 122.355 119.914 0.154 0.000 2.555 775 V HA 0.168 4.287 4.120 -0.002 0.000 0.286 775 V C 0.277 176.491 176.094 0.200 0.000 1.044 775 V CA -0.539 61.841 62.300 0.133 0.000 1.026 775 V CB 0.804 32.634 31.823 0.011 0.000 0.981 775 V HN 0.619 nan 8.190 nan 0.000 0.480 776 R N 4.223 124.875 120.500 0.253 0.000 2.309 776 R HA 0.190 4.529 4.340 -0.002 0.000 0.331 776 R C 0.782 177.271 176.300 0.315 0.000 1.116 776 R CA -0.212 56.016 56.100 0.214 0.000 0.970 776 R CB 0.396 30.777 30.300 0.136 0.000 1.024 776 R HN 0.645 nan 8.270 nan 0.000 0.472 777 V N 3.024 123.084 119.914 0.242 0.000 2.324 777 V HA -0.344 3.775 4.120 -0.002 0.000 0.250 777 V C 2.269 178.521 176.094 0.264 0.000 1.060 777 V CA 2.382 64.845 62.300 0.271 0.000 1.042 777 V CB -0.581 31.331 31.823 0.148 0.000 0.650 777 V HN 0.959 nan 8.190 nan 0.000 0.450 778 S N 0.478 116.274 115.700 0.160 0.000 2.419 778 S HA -0.219 4.250 4.470 -0.002 0.000 0.235 778 S C 1.770 176.384 174.600 0.024 0.000 1.019 778 S CA 1.047 59.311 58.200 0.105 0.000 0.982 778 S CB -0.465 62.805 63.200 0.116 0.000 0.789 778 S HN 0.541 nan 8.310 nan 0.000 0.490 779 R N 0.051 120.508 120.500 -0.071 0.000 2.319 779 R HA 0.265 4.604 4.340 -0.002 0.000 0.204 779 R C -0.204 175.677 176.300 -0.699 0.000 0.954 779 R CA 0.231 56.096 56.100 -0.392 0.000 1.066 779 R CB -0.698 29.276 30.300 -0.543 0.000 0.991 779 R HN 0.603 nan 8.270 nan 0.000 0.486 780 F N -2.344 117.672 119.950 0.109 0.000 2.899 780 F HA 0.098 4.624 4.527 -0.002 0.000 0.337 780 F C 1.558 177.485 175.800 0.211 0.000 1.129 780 F CA -0.412 57.711 58.000 0.205 0.000 1.128 780 F CB -0.014 39.132 39.000 0.243 0.000 1.154 780 F HN -0.253 nan 8.300 nan 0.000 0.531 781 V N -0.217 119.822 119.914 0.208 0.000 2.427 781 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 781 V C 2.055 178.173 176.094 0.040 0.000 1.051 781 V CA 2.945 65.304 62.300 0.099 0.000 1.048 781 V CB -0.260 31.591 31.823 0.048 0.000 0.666 781 V HN 0.406 nan 8.190 nan 0.000 0.456 782 T N -0.521 114.068 114.554 0.058 0.000 2.708 782 T HA -0.231 4.118 4.350 -0.002 0.000 0.266 782 T C 1.239 175.964 174.700 0.041 0.000 1.037 782 T CA 2.080 64.195 62.100 0.026 0.000 1.146 782 T CB -0.496 68.391 68.868 0.032 0.000 0.865 782 T HN 0.841 nan 8.240 nan 0.000 0.435 783 W N 2.030 123.330 121.300 -0.001 0.000 2.315 783 W HA -0.170 4.489 4.660 -0.001 0.000 0.323 783 W C 1.804 178.288 176.519 -0.059 0.000 1.233 783 W CA 0.955 58.307 57.345 0.011 0.000 1.267 783 W CB -0.922 28.608 29.460 0.117 0.000 1.160 783 W HN 0.210 nan 8.180 nan 0.000 0.474 784 I N 1.127 121.450 120.570 -0.412 0.000 2.151 784 I HA -0.393 3.776 4.170 -0.002 0.000 0.243 784 I C 2.424 178.160 176.117 -0.635 0.000 1.080 784 I CA 2.401 63.265 61.300 -0.726 0.000 1.339 784 I CB -0.860 36.951 38.000 -0.316 0.000 1.039 784 I HN 0.214 nan 8.210 nan 0.000 0.409 785 E N 0.902 120.874 120.200 -0.379 0.000 2.204 785 E HA -0.114 4.235 4.350 -0.002 0.000 0.194 785 E C 2.286 178.659 176.600 -0.378 0.000 0.989 785 E CA 1.086 57.279 56.400 -0.346 0.000 0.824 785 E CB -0.527 29.050 29.700 -0.206 0.000 0.756 785 E HN 0.583 nan 8.360 nan 0.000 0.477 786 G N 1.904 110.485 108.800 -0.364 0.000 2.459 786 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.217 786 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.217 786 G C 1.780 176.424 174.900 -0.427 0.000 1.183 786 G CA 1.035 45.950 45.100 -0.307 0.000 0.776 786 G HN 0.193 nan 8.290 nan 0.000 0.552 787 V N 1.175 120.671 119.914 -0.697 0.000 2.343 787 V HA -0.086 4.033 4.120 -0.002 0.000 0.247 787 V C 2.841 178.343 176.094 -0.986 0.000 1.051 787 V CA 1.283 63.043 62.300 -0.900 0.000 1.036 787 V CB -0.377 30.646 31.823 -1.332 0.000 0.654 787 V HN 0.337 nan 8.190 nan 0.000 0.451 788 L N -0.635 119.951 121.223 -1.063 0.000 2.362 788 L HA -0.084 4.255 4.340 -0.002 0.000 0.219 788 L C 2.598 179.193 176.870 -0.458 0.000 1.134 788 L CA 1.244 55.471 54.840 -1.021 0.000 0.807 788 L CB -0.616 40.901 42.059 -0.904 0.000 0.927 788 L HN 0.303 nan 8.230 nan 0.000 0.447 789 R N 0.197 120.481 120.500 -0.359 0.000 2.173 789 R HA -0.002 4.337 4.340 -0.002 0.000 0.208 789 R C 0.831 177.057 176.300 -0.125 0.000 1.035 789 R CA 0.683 56.667 56.100 -0.193 0.000 1.004 789 R CB 0.024 30.226 30.300 -0.165 0.000 0.917 789 R HN 0.369 nan 8.270 nan 0.000 0.462 790 N N 0.082 118.691 118.700 -0.152 0.000 2.238 790 N HA 0.095 4.834 4.740 -0.002 0.000 0.222 790 N C -1.096 174.423 175.510 0.014 0.000 1.133 790 N CA -0.094 52.921 53.050 -0.058 0.000 0.854 790 N CB 0.598 39.055 38.487 -0.050 0.000 1.041 790 N HN 0.115 nan 8.380 nan 0.000 0.510 791 N N 0.000 118.723 118.700 0.038 0.000 1.763 791 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 791 N CA 0.000 53.185 53.050 0.226 0.000 0.885 791 N CB 0.000 38.689 38.487 0.337 0.000 1.341 791 N HN 0.000 nan 8.380 nan 0.000 0.667