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 3mzl_1_B DATA FIRST_RESID 376 DATA SEQUENCE WYGEPSPAAH WAFGGKLVQI TPDGKGVSIT NPKISGLESN TTLSEALKTK DATA SEQUENCE DFKPLINQRL VKVIDDVNEE DWNLLEKLSM DGTEEFLKEA LAFDXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXGNIEQTIS KNLVSGNIKS DATA SEQUENCE AVKNSLENDL LMEAMVIALD SNNERLKESV KNAYFAKYGS KSSLSRILYS DATA SEQUENCE ISKREVDDLV ENLDVSQWKF ISKAIQNLYP NDIAQRNEML IKLGDRLKEN DATA SEQUENCE GHRQDSLTLY LAAGSLDKVA SIWLSEFPDL EDKLKKDNKT IYEAHSECLT DATA SEQUENCE EFIERFTVFS NFINGXXXIN NEQLIAKFLE FINLTTSTGN FELATEFLNS DATA SEQUENCE LPSDNEEVKT EKARVLIASG 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 376 W HA 0.000 nan 4.660 nan 0.000 0.303 376 W C 0.000 176.248 176.519 -0.452 0.000 1.175 376 W CA 0.000 57.082 57.345 -0.438 0.000 1.226 376 W CB 0.000 29.064 29.460 -0.660 0.000 1.126 377 Y N 1.014 121.502 120.300 0.314 0.000 2.468 377 Y HA 0.560 5.110 4.550 -0.000 0.000 0.342 377 Y C 0.764 176.728 175.900 0.107 0.000 1.021 377 Y CA -0.720 57.488 58.100 0.181 0.000 1.079 377 Y CB 1.583 40.121 38.460 0.130 0.000 1.226 377 Y HN 0.224 nan 8.280 nan 0.000 0.460 378 G N 2.248 111.192 108.800 0.240 0.000 2.684 378 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.229 378 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.229 378 G C -0.914 174.043 174.900 0.096 0.000 0.927 378 G CA -0.169 45.015 45.100 0.141 0.000 1.147 378 G HN 0.642 nan 8.290 nan 0.000 0.402 379 E N 1.744 121.986 120.200 0.069 0.000 2.343 379 E HA 0.632 4.982 4.350 -0.000 0.000 0.278 379 E C -2.305 174.312 176.600 0.028 0.000 0.910 379 E CA -1.645 54.780 56.400 0.042 0.000 0.757 379 E CB 1.349 31.067 29.700 0.029 0.000 1.218 379 E HN 0.281 nan 8.360 nan 0.000 0.435 380 P HA 0.157 nan 4.420 nan 0.000 0.258 380 P C -1.342 175.960 177.300 0.003 0.000 1.172 380 P CA 0.189 63.295 63.100 0.010 0.000 0.762 380 P CB 0.535 32.239 31.700 0.005 0.000 0.764 381 S N 3.213 118.915 115.700 0.002 0.000 2.543 381 S HA 0.472 4.942 4.470 -0.000 0.000 0.273 381 S C -2.201 172.392 174.600 -0.011 0.000 1.152 381 S CA -1.115 57.081 58.200 -0.007 0.000 0.910 381 S CB 1.198 64.395 63.200 -0.004 0.000 1.105 381 S HN 0.083 nan 8.310 nan 0.000 0.465 382 P HA 0.179 nan 4.420 nan 0.000 0.223 382 P C 0.543 177.820 177.300 -0.037 0.000 1.151 382 P CA 1.090 64.170 63.100 -0.033 0.000 0.787 382 P CB -0.108 31.562 31.700 -0.050 0.000 0.788 383 A N -0.910 121.884 122.820 -0.042 0.000 2.462 383 A HA -0.086 4.234 4.320 -0.000 0.000 0.294 383 A C 0.778 178.314 177.584 -0.080 0.000 1.461 383 A CA 0.394 52.401 52.037 -0.049 0.000 0.765 383 A CB -2.055 16.952 19.000 0.011 0.000 1.071 383 A HN 0.427 nan 8.150 nan 0.000 0.401 384 A N 0.548 123.283 122.820 -0.142 0.000 2.450 384 A HA 0.539 4.859 4.320 -0.000 0.000 0.255 384 A C 0.068 177.492 177.584 -0.268 0.000 1.096 384 A CA 0.311 52.240 52.037 -0.180 0.000 0.778 384 A CB -0.004 18.852 19.000 -0.239 0.000 1.031 384 A HN 0.863 nan 8.150 nan 0.000 0.494 385 H N 0.203 119.199 119.070 -0.123 0.000 2.489 385 H HA 0.373 4.929 4.556 -0.000 0.000 0.343 385 H C -1.007 174.281 175.328 -0.066 0.000 1.086 385 H CA -0.005 56.013 56.048 -0.049 0.000 1.198 385 H CB 0.993 30.762 29.762 0.012 0.000 1.490 385 H HN 0.830 nan 8.280 nan 0.000 0.504 386 W N 2.327 123.708 121.300 0.135 0.000 2.150 386 W HA 0.501 5.161 4.660 -0.000 0.000 0.341 386 W C 0.112 176.703 176.519 0.120 0.000 1.276 386 W CA -0.088 57.316 57.345 0.098 0.000 1.238 386 W CB 0.743 30.245 29.460 0.070 0.000 1.128 386 W HN 0.582 nan 8.180 nan 0.000 0.581 387 A N 2.370 125.455 122.820 0.442 0.000 2.569 387 A HA 0.577 4.897 4.320 -0.000 0.000 0.290 387 A C -1.707 176.052 177.584 0.292 0.000 1.136 387 A CA -0.980 51.236 52.037 0.299 0.000 0.710 387 A CB 0.658 19.782 19.000 0.208 0.000 1.303 387 A HN 0.461 nan 8.150 nan 0.000 0.413 388 F N 1.433 121.446 119.950 0.104 0.000 2.571 388 F HA 0.438 4.965 4.527 -0.000 0.000 0.384 388 F C 1.297 177.138 175.800 0.069 0.000 1.058 388 F CA 1.370 59.411 58.000 0.068 0.000 1.200 388 F CB 0.169 39.195 39.000 0.044 0.000 1.077 388 F HN 1.445 nan 8.300 nan 0.000 0.558 389 G N 2.983 111.475 108.800 -0.515 0.000 2.159 389 G HA2 0.080 4.040 3.960 -0.000 0.000 0.170 389 G HA3 0.080 4.040 3.960 -0.000 0.000 0.170 389 G C 0.824 175.637 174.900 -0.145 0.000 1.007 389 G CA 0.054 44.885 45.100 -0.449 0.000 0.672 389 G HN 2.016 nan 8.290 nan 0.000 0.507 390 G N -0.447 108.337 108.800 -0.027 0.000 2.176 390 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 390 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 390 G C 0.193 175.250 174.900 0.262 0.000 1.024 390 G CA 1.041 46.214 45.100 0.123 0.000 0.755 390 G HN 0.873 nan 8.290 nan 0.000 0.507 391 K N -0.519 120.014 120.400 0.222 0.000 2.201 391 K HA 0.553 4.873 4.320 -0.000 0.000 0.278 391 K C -0.405 176.299 176.600 0.173 0.000 1.027 391 K CA -0.817 55.567 56.287 0.162 0.000 0.909 391 K CB 1.616 34.173 32.500 0.095 0.000 1.062 391 K HN 0.153 nan 8.250 nan 0.000 0.465 392 L N 4.600 125.812 121.223 -0.019 0.000 2.318 392 L HA 0.239 4.579 4.340 -0.000 0.000 0.277 392 L C -0.921 175.863 176.870 -0.143 0.000 1.008 392 L CA -0.654 54.037 54.840 -0.249 0.000 0.846 392 L CB 1.330 43.023 42.059 -0.610 0.000 1.220 392 L HN 0.278 nan 8.230 nan 0.000 0.423 393 V N 5.145 125.015 119.914 -0.073 0.000 2.686 393 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 393 V C 0.112 176.171 176.094 -0.058 0.000 1.055 393 V CA -0.297 61.985 62.300 -0.030 0.000 1.050 393 V CB 0.881 32.721 31.823 0.029 0.000 0.984 393 V HN 0.927 nan 8.190 nan 0.000 0.482 394 Q N 3.036 122.810 119.800 -0.043 0.000 2.575 394 Q HA 0.607 4.947 4.340 -0.000 0.000 0.290 394 Q C -1.779 174.208 176.000 -0.022 0.000 0.963 394 Q CA -0.994 54.783 55.803 -0.044 0.000 0.783 394 Q CB 2.049 30.738 28.738 -0.083 0.000 1.467 394 Q HN 0.560 nan 8.270 nan 0.000 0.402 395 I N 2.487 123.047 120.570 -0.016 0.000 2.342 395 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 395 I C 0.548 176.656 176.117 -0.015 0.000 1.010 395 I CA -0.544 60.752 61.300 -0.008 0.000 1.308 395 I CB 1.621 39.622 38.000 0.002 0.000 1.400 395 I HN 0.740 nan 8.210 nan 0.000 0.488 396 T N 3.166 117.712 114.554 -0.012 0.000 2.900 396 T HA 0.116 4.466 4.350 -0.000 0.000 0.307 396 T C -1.788 172.906 174.700 -0.011 0.000 1.065 396 T CA -1.304 60.788 62.100 -0.013 0.000 1.105 396 T CB 0.548 69.410 68.868 -0.010 0.000 0.979 396 T HN 0.373 nan 8.240 nan 0.000 0.544 397 P HA -0.103 nan 4.420 nan 0.000 0.221 397 P C 1.242 178.539 177.300 -0.006 0.000 1.145 397 P CA 0.986 64.080 63.100 -0.010 0.000 0.795 397 P CB -0.033 31.660 31.700 -0.011 0.000 0.775 398 D N -1.351 119.047 120.400 -0.005 0.000 2.363 398 D HA -0.016 4.624 4.640 -0.000 0.000 0.220 398 D C 1.461 177.761 176.300 0.000 0.000 0.994 398 D CA 0.982 54.981 54.000 -0.002 0.000 0.890 398 D CB -0.871 39.928 40.800 -0.002 0.000 0.906 398 D HN 0.213 nan 8.370 nan 0.000 0.530 399 G N 1.020 109.820 108.800 0.000 0.000 2.162 399 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 399 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 399 G C 0.867 175.770 174.900 0.005 0.000 0.976 399 G CA 0.537 45.639 45.100 0.004 0.000 0.655 399 G HN 0.495 nan 8.290 nan 0.000 0.533 400 K N -0.360 120.042 120.400 0.003 0.000 2.483 400 K HA 0.427 4.747 4.320 -0.000 0.000 0.206 400 K C 0.952 177.553 176.600 0.002 0.000 1.086 400 K CA 0.328 56.617 56.287 0.004 0.000 1.052 400 K CB 1.523 34.026 32.500 0.004 0.000 0.904 400 K HN 0.478 nan 8.250 nan 0.000 0.557 401 G N 0.318 109.118 108.800 0.001 0.000 2.680 401 G HA2 0.518 4.478 3.960 -0.000 0.000 0.290 401 G HA3 0.518 4.478 3.960 -0.000 0.000 0.290 401 G C -1.401 173.498 174.900 -0.002 0.000 1.355 401 G CA -0.434 44.666 45.100 -0.000 0.000 0.903 401 G HN -0.091 nan 8.290 nan 0.000 0.474 402 V N 0.717 120.630 119.914 -0.002 0.000 2.407 402 V HA 0.545 4.665 4.120 -0.000 0.000 0.291 402 V C 0.286 176.375 176.094 -0.008 0.000 1.018 402 V CA -0.765 61.533 62.300 -0.003 0.000 0.842 402 V CB 1.182 33.006 31.823 0.001 0.000 0.996 402 V HN 0.745 nan 8.190 nan 0.000 0.426 403 S N 5.810 121.501 115.700 -0.014 0.000 2.525 403 S HA 0.719 5.189 4.470 -0.000 0.000 0.278 403 S C -0.555 174.031 174.600 -0.024 0.000 1.234 403 S CA -0.389 57.799 58.200 -0.021 0.000 1.058 403 S CB 0.324 63.506 63.200 -0.029 0.000 0.983 403 S HN 0.563 nan 8.310 nan 0.000 0.495 404 I N 4.716 125.275 120.570 -0.019 0.000 2.493 404 I HA 0.264 4.434 4.170 -0.000 0.000 0.279 404 I C 0.336 176.443 176.117 -0.016 0.000 1.045 404 I CA -0.460 60.830 61.300 -0.017 0.000 1.106 404 I CB 1.832 39.832 38.000 -0.001 0.000 1.216 404 I HN 0.710 nan 8.210 nan 0.000 0.459 405 T N 1.168 115.704 114.554 -0.029 0.000 2.919 405 T HA 0.485 4.835 4.350 -0.000 0.000 0.282 405 T C -0.169 174.533 174.700 0.002 0.000 1.020 405 T CA -0.815 61.273 62.100 -0.020 0.000 0.994 405 T CB 1.640 70.487 68.868 -0.034 0.000 1.180 405 T HN 0.408 nan 8.240 nan 0.000 0.566 406 N N 1.697 120.408 118.700 0.017 0.000 2.841 406 N HA 0.406 5.146 4.740 -0.000 0.000 0.257 406 N C -2.890 172.659 175.510 0.065 0.000 1.396 406 N CA -1.110 51.970 53.050 0.050 0.000 0.823 406 N CB 0.768 39.275 38.487 0.033 0.000 1.162 406 N HN 0.491 nan 8.380 nan 0.000 0.503 407 P HA -0.021 nan 4.420 nan 0.000 0.263 407 P C -0.362 177.011 177.300 0.123 0.000 1.195 407 P CA -0.080 63.083 63.100 0.105 0.000 0.762 407 P CB 0.508 32.297 31.700 0.148 0.000 0.799 408 K N 4.857 125.302 120.400 0.074 0.000 2.338 408 K HA 0.153 4.473 4.320 -0.000 0.000 0.290 408 K C -0.394 176.245 176.600 0.064 0.000 1.069 408 K CA 0.133 56.454 56.287 0.056 0.000 0.941 408 K CB -0.272 32.247 32.500 0.032 0.000 1.023 408 K HN 0.258 nan 8.250 nan 0.000 0.477 409 I N 3.836 124.442 120.570 0.060 0.000 2.331 409 I HA 0.124 4.294 4.170 -0.000 0.000 0.292 409 I C -0.006 176.125 176.117 0.024 0.000 0.998 409 I CA -0.414 60.918 61.300 0.053 0.000 1.267 409 I CB 1.031 39.051 38.000 0.034 0.000 1.386 409 I HN 0.597 nan 8.210 nan 0.000 0.476 410 S N 4.682 120.397 115.700 0.024 0.000 2.544 410 S HA 0.269 4.739 4.470 -0.000 0.000 0.290 410 S C 1.257 175.858 174.600 0.002 0.000 1.276 410 S CA 0.424 58.631 58.200 0.012 0.000 1.075 410 S CB 0.442 63.650 63.200 0.014 0.000 0.849 410 S HN 1.086 nan 8.310 nan 0.000 0.494 411 G N 1.987 110.786 108.800 -0.003 0.000 2.155 411 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 411 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 411 G C -0.134 174.758 174.900 -0.013 0.000 0.983 411 G CA 0.290 45.384 45.100 -0.008 0.000 0.676 411 G HN 0.715 nan 8.290 nan 0.000 0.528 412 L N 0.625 121.841 121.223 -0.012 0.000 2.492 412 L HA 0.611 4.951 4.340 -0.000 0.000 0.258 412 L C -0.337 176.525 176.870 -0.014 0.000 1.028 412 L CA -0.594 54.234 54.840 -0.020 0.000 0.900 412 L CB 0.788 42.827 42.059 -0.033 0.000 1.191 412 L HN 0.248 nan 8.230 nan 0.000 0.459 413 E N 1.511 121.704 120.200 -0.013 0.000 2.221 413 E HA 0.457 4.807 4.350 -0.000 0.000 0.268 413 E C -0.553 176.040 176.600 -0.012 0.000 0.933 413 E CA -0.926 55.468 56.400 -0.010 0.000 0.809 413 E CB 1.768 31.462 29.700 -0.009 0.000 1.190 413 E HN 0.371 nan 8.360 nan 0.000 0.406 414 S N 2.082 117.776 115.700 -0.011 0.000 2.516 414 S HA 0.015 4.485 4.470 -0.000 0.000 0.282 414 S C 0.242 174.837 174.600 -0.009 0.000 1.286 414 S CA -0.383 57.809 58.200 -0.012 0.000 1.066 414 S CB 0.044 63.236 63.200 -0.013 0.000 0.884 414 S HN 0.388 nan 8.310 nan 0.000 0.491 415 N N 2.940 121.637 118.700 -0.005 0.000 2.434 415 N HA 0.023 4.763 4.740 -0.000 0.000 0.273 415 N C 0.995 176.503 175.510 -0.003 0.000 1.210 415 N CA 0.100 53.151 53.050 0.000 0.000 0.992 415 N CB 0.215 38.709 38.487 0.011 0.000 1.355 415 N HN 0.566 nan 8.380 nan 0.000 0.495 416 T N 0.392 114.941 114.554 -0.008 0.000 2.701 416 T HA -0.162 4.188 4.350 -0.000 0.000 0.263 416 T C 1.960 176.650 174.700 -0.017 0.000 1.040 416 T CA 2.119 64.211 62.100 -0.014 0.000 1.147 416 T CB -0.396 68.463 68.868 -0.015 0.000 0.865 416 T HN 0.635 nan 8.240 nan 0.000 0.426 417 T N 1.670 116.216 114.554 -0.014 0.000 2.684 417 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 417 T C 1.958 176.651 174.700 -0.012 0.000 1.036 417 T CA 1.100 63.191 62.100 -0.016 0.000 1.148 417 T CB -0.759 68.104 68.868 -0.008 0.000 0.863 417 T HN 0.150 nan 8.240 nan 0.000 0.436 418 L N 1.649 122.880 121.223 0.014 0.000 2.005 418 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 418 L C 2.706 179.579 176.870 0.006 0.000 1.072 418 L CA 1.912 56.775 54.840 0.039 0.000 0.744 418 L CB -1.025 41.073 42.059 0.065 0.000 0.895 418 L HN 0.272 nan 8.230 nan 0.000 0.433 419 S N -0.666 115.033 115.700 -0.002 0.000 2.387 419 S HA -0.271 4.199 4.470 -0.000 0.000 0.230 419 S C 1.895 176.469 174.600 -0.043 0.000 1.035 419 S CA 1.655 59.846 58.200 -0.014 0.000 1.014 419 S CB -0.389 62.804 63.200 -0.011 0.000 0.836 419 S HN 0.555 nan 8.310 nan 0.000 0.466 420 E N 0.896 121.062 120.200 -0.057 0.000 2.072 420 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 420 E C 2.099 178.606 176.600 -0.156 0.000 0.982 420 E CA 0.775 57.125 56.400 -0.084 0.000 0.803 420 E CB -0.195 29.463 29.700 -0.070 0.000 0.755 420 E HN 0.498 nan 8.360 nan 0.000 0.453 421 A N 0.291 122.988 122.820 -0.204 0.000 2.119 421 A HA -0.082 4.237 4.320 -0.000 0.000 0.217 421 A C 1.911 179.141 177.584 -0.591 0.000 1.153 421 A CA 0.648 52.402 52.037 -0.471 0.000 0.692 421 A CB -0.168 18.580 19.000 -0.421 0.000 0.799 421 A HN 0.302 nan 8.150 nan 0.000 0.458 422 L N -0.431 120.657 121.223 -0.224 0.000 2.446 422 L HA 0.073 4.413 4.340 -0.000 0.000 0.219 422 L C 2.179 179.008 176.870 -0.069 0.000 1.116 422 L CA 1.799 56.592 54.840 -0.077 0.000 0.844 422 L CB -0.170 41.906 42.059 0.027 0.000 0.970 422 L HN 0.570 nan 8.230 nan 0.000 0.457 423 K N -2.203 118.139 120.400 -0.097 0.000 2.172 423 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 423 K C 1.631 178.180 176.600 -0.084 0.000 1.040 423 K CA 1.159 57.407 56.287 -0.066 0.000 0.974 423 K CB -0.867 31.605 32.500 -0.048 0.000 0.857 423 K HN 0.188 nan 8.250 nan 0.000 0.464 424 T N -0.710 113.770 114.554 -0.123 0.000 3.118 424 T HA 0.103 4.453 4.350 -0.000 0.000 0.260 424 T C 0.317 174.928 174.700 -0.150 0.000 1.139 424 T CA -0.079 61.952 62.100 -0.116 0.000 1.085 424 T CB -0.256 68.546 68.868 -0.111 0.000 0.934 424 T HN 0.193 nan 8.240 nan 0.000 0.518 425 K N 0.999 121.254 120.400 -0.242 0.000 3.069 425 K HA -0.152 4.168 4.320 -0.000 0.000 0.267 425 K C -0.642 175.749 176.600 -0.348 0.000 1.082 425 K CA 0.918 57.035 56.287 -0.284 0.000 0.782 425 K CB -2.101 30.389 32.500 -0.017 0.000 1.230 425 K HN 0.562 nan 8.250 nan 0.000 0.488 426 D N 0.092 120.211 120.400 -0.468 0.000 2.479 426 D HA 0.254 4.894 4.640 -0.000 0.000 0.247 426 D C 0.180 176.291 176.300 -0.315 0.000 1.119 426 D CA -0.551 53.293 54.000 -0.259 0.000 0.922 426 D CB -0.159 40.554 40.800 -0.146 0.000 1.014 426 D HN 0.015 nan 8.370 nan 0.000 0.510 427 F N 1.619 121.582 119.950 0.022 0.000 2.731 427 F HA 0.142 4.669 4.527 -0.000 0.000 0.304 427 F C 2.188 178.012 175.800 0.040 0.000 1.133 427 F CA -0.257 57.766 58.000 0.038 0.000 1.380 427 F CB 0.368 39.397 39.000 0.049 0.000 1.079 427 F HN 0.060 nan 8.300 nan 0.000 0.550 428 K N 0.665 121.144 120.400 0.132 0.000 2.025 428 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 428 K C -0.493 176.141 176.600 0.057 0.000 1.049 428 K CA 1.331 57.671 56.287 0.088 0.000 0.933 428 K CB -1.656 30.873 32.500 0.050 0.000 0.714 428 K HN 0.236 nan 8.250 nan 0.000 0.438 429 P HA -0.104 nan 4.420 nan 0.000 0.217 429 P C 1.696 179.000 177.300 0.006 0.000 1.150 429 P CA 0.810 63.913 63.100 0.005 0.000 0.832 429 P CB 0.006 31.698 31.700 -0.013 0.000 0.787 430 L N -0.848 120.400 121.223 0.042 0.000 2.042 430 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 430 L C 2.017 178.880 176.870 -0.010 0.000 1.076 430 L CA 1.525 56.393 54.840 0.047 0.000 0.749 430 L CB -0.562 41.598 42.059 0.168 0.000 0.893 430 L HN -0.121 nan 8.230 nan 0.000 0.432 431 I N -0.019 120.589 120.570 0.063 0.000 2.286 431 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 431 I C 2.220 178.296 176.117 -0.069 0.000 1.115 431 I CA 1.261 62.584 61.300 0.039 0.000 1.392 431 I CB -1.722 36.356 38.000 0.131 0.000 1.065 431 I HN 0.391 nan 8.210 nan 0.000 0.418 432 N N 0.725 119.398 118.700 -0.045 0.000 2.166 432 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 432 N C 1.853 177.296 175.510 -0.110 0.000 1.019 432 N CA 1.000 54.012 53.050 -0.063 0.000 0.856 432 N CB -0.096 38.370 38.487 -0.036 0.000 0.993 432 N HN 0.503 nan 8.380 nan 0.000 0.426 433 Q N 0.097 119.818 119.800 -0.132 0.000 1.990 433 Q HA 0.018 4.358 4.340 -0.000 0.000 0.200 433 Q C 1.671 177.509 176.000 -0.270 0.000 0.980 433 Q CA 0.848 56.554 55.803 -0.162 0.000 0.832 433 Q CB -0.026 28.634 28.738 -0.132 0.000 0.897 433 Q HN 0.214 nan 8.270 nan 0.000 0.427 434 R N 0.501 120.725 120.500 -0.461 0.000 2.276 434 R HA -0.013 4.327 4.340 -0.000 0.000 0.203 434 R C 1.972 177.834 176.300 -0.731 0.000 1.017 434 R CA 0.304 55.919 56.100 -0.808 0.000 1.010 434 R CB -0.204 29.069 30.300 -1.712 0.000 0.900 434 R HN 0.180 nan 8.270 nan 0.000 0.469 435 L N 0.021 120.990 121.223 -0.423 0.000 2.240 435 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 435 L C 1.982 178.758 176.870 -0.156 0.000 1.106 435 L CA 1.086 55.791 54.840 -0.225 0.000 0.793 435 L CB 0.063 42.059 42.059 -0.105 0.000 0.927 435 L HN -0.178 nan 8.230 nan 0.000 0.446 436 V N -1.140 118.680 119.914 -0.157 0.000 2.379 436 V HA -0.100 4.020 4.120 -0.000 0.000 0.243 436 V C 1.679 177.702 176.094 -0.119 0.000 1.035 436 V CA 0.898 63.132 62.300 -0.109 0.000 1.035 436 V CB -0.613 31.156 31.823 -0.089 0.000 0.673 436 V HN 0.254 nan 8.190 nan 0.000 0.457 437 K N 1.348 121.648 120.400 -0.166 0.000 2.878 437 K HA 0.159 4.479 4.320 -0.000 0.000 0.242 437 K C 0.121 176.633 176.600 -0.146 0.000 0.985 437 K CA 0.116 56.315 56.287 -0.148 0.000 1.168 437 K CB -0.440 31.961 32.500 -0.166 0.000 0.993 437 K HN 0.349 nan 8.250 nan 0.000 0.476 438 V N 2.417 122.257 119.914 -0.122 0.000 2.614 438 V HA 0.022 4.142 4.120 -0.000 0.000 0.291 438 V C 1.392 177.477 176.094 -0.015 0.000 1.049 438 V CA -0.324 61.937 62.300 -0.066 0.000 1.038 438 V CB 0.237 32.039 31.823 -0.035 0.000 0.980 438 V HN 0.201 nan 8.190 nan 0.000 0.481 439 I N 3.680 124.264 120.570 0.023 0.000 3.313 439 I HA 0.320 4.490 4.170 -0.000 0.000 0.233 439 I C 0.591 176.727 176.117 0.031 0.000 1.050 439 I CA 0.343 61.658 61.300 0.026 0.000 1.499 439 I CB -1.034 36.988 38.000 0.037 0.000 1.373 439 I HN 0.667 nan 8.210 nan 0.000 0.458 440 D N 0.747 121.174 120.400 0.045 0.000 2.616 440 D HA 0.141 4.781 4.640 -0.000 0.000 0.260 440 D C 0.374 176.701 176.300 0.045 0.000 1.158 440 D CA -0.440 53.582 54.000 0.037 0.000 1.085 440 D CB 0.519 41.338 40.800 0.031 0.000 1.222 440 D HN 0.037 nan 8.370 nan 0.000 0.626 441 D N -0.470 119.952 120.400 0.035 0.000 2.084 441 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 441 D C 2.146 178.470 176.300 0.041 0.000 0.990 441 D CA 0.977 54.999 54.000 0.035 0.000 0.826 441 D CB -0.611 40.204 40.800 0.026 0.000 0.971 441 D HN 0.196 nan 8.370 nan 0.000 0.453 442 V N 1.358 121.293 119.914 0.034 0.000 2.252 442 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 442 V C 2.265 178.382 176.094 0.039 0.000 1.056 442 V CA 2.117 64.433 62.300 0.027 0.000 1.022 442 V CB -0.730 31.103 31.823 0.017 0.000 0.641 442 V HN 0.174 nan 8.190 nan 0.000 0.445 443 N N -0.130 118.611 118.700 0.069 0.000 2.149 443 N HA -0.234 4.505 4.740 -0.000 0.000 0.188 443 N C 1.897 177.536 175.510 0.215 0.000 1.019 443 N CA 1.863 54.994 53.050 0.135 0.000 0.857 443 N CB -0.178 38.416 38.487 0.177 0.000 0.997 443 N HN 0.605 nan 8.380 nan 0.000 0.426 444 E N 0.091 120.385 120.200 0.158 0.000 2.077 444 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 444 E C 1.514 178.191 176.600 0.128 0.000 0.989 444 E CA 1.130 57.624 56.400 0.157 0.000 0.800 444 E CB -0.009 29.744 29.700 0.089 0.000 0.746 444 E HN 0.510 nan 8.360 nan 0.000 0.452 445 E N 0.276 120.518 120.200 0.071 0.000 2.110 445 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 445 E C 1.676 178.274 176.600 -0.004 0.000 0.988 445 E CA 1.226 57.647 56.400 0.035 0.000 0.804 445 E CB 0.016 29.729 29.700 0.022 0.000 0.745 445 E HN 0.327 nan 8.360 nan 0.000 0.458 446 D N -0.060 120.314 120.400 -0.043 0.000 2.117 446 D HA -0.143 4.496 4.640 -0.000 0.000 0.198 446 D C 1.558 177.716 176.300 -0.238 0.000 0.982 446 D CA 0.876 54.763 54.000 -0.187 0.000 0.828 446 D CB -0.444 40.178 40.800 -0.297 0.000 0.967 446 D HN 0.298 nan 8.370 nan 0.000 0.464 447 W N 1.413 122.684 121.300 -0.048 0.000 2.409 447 W HA -0.032 4.628 4.660 -0.000 0.000 0.299 447 W C 2.228 178.712 176.519 -0.059 0.000 1.203 447 W CA 0.177 57.492 57.345 -0.050 0.000 1.298 447 W CB -0.361 29.080 29.460 -0.032 0.000 1.127 447 W HN -0.101 nan 8.180 nan 0.000 0.528 448 N N 0.653 119.450 118.700 0.161 0.000 2.104 448 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 448 N C 1.640 177.140 175.510 -0.017 0.000 1.024 448 N CA 1.631 54.723 53.050 0.069 0.000 0.853 448 N CB -1.093 37.428 38.487 0.057 0.000 1.008 448 N HN 0.139 nan 8.380 nan 0.000 0.424 449 L N 0.979 122.155 121.223 -0.078 0.000 2.046 449 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 449 L C 1.945 178.640 176.870 -0.293 0.000 1.077 449 L CA 1.405 56.106 54.840 -0.231 0.000 0.747 449 L CB -0.663 41.261 42.059 -0.225 0.000 0.896 449 L HN 0.108 nan 8.230 nan 0.000 0.432 450 L N -0.546 120.562 121.223 -0.192 0.000 2.141 450 L HA -0.178 4.161 4.340 -0.000 0.000 0.209 450 L C 2.635 179.456 176.870 -0.082 0.000 1.094 450 L CA 1.521 56.260 54.840 -0.168 0.000 0.763 450 L CB -0.551 41.419 42.059 -0.149 0.000 0.908 450 L HN 0.470 nan 8.230 nan 0.000 0.437 451 E N 0.313 120.505 120.200 -0.013 0.000 2.051 451 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 451 E C 2.129 178.706 176.600 -0.038 0.000 0.991 451 E CA 1.026 57.431 56.400 0.010 0.000 0.799 451 E CB 0.226 29.951 29.700 0.041 0.000 0.748 451 E HN 0.324 nan 8.360 nan 0.000 0.449 452 K N 0.430 120.775 120.400 -0.092 0.000 2.001 452 K HA -0.211 4.109 4.320 -0.000 0.000 0.214 452 K C 2.310 178.824 176.600 -0.144 0.000 1.050 452 K CA 0.957 57.176 56.287 -0.112 0.000 0.934 452 K CB -0.667 31.711 32.500 -0.203 0.000 0.718 452 K HN 0.169 nan 8.250 nan 0.000 0.443 453 L N 1.568 122.627 121.223 -0.274 0.000 2.081 453 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 453 L C 2.690 179.508 176.870 -0.088 0.000 1.080 453 L CA 1.610 56.316 54.840 -0.222 0.000 0.754 453 L CB -0.685 41.205 42.059 -0.282 0.000 0.893 453 L HN 0.183 nan 8.230 nan 0.000 0.433 454 S N -1.562 114.104 115.700 -0.057 0.000 2.345 454 S HA -0.172 4.298 4.470 -0.000 0.000 0.219 454 S C 2.021 176.633 174.600 0.020 0.000 1.031 454 S CA 1.405 59.607 58.200 0.004 0.000 0.984 454 S CB -0.120 63.104 63.200 0.040 0.000 0.874 454 S HN 0.377 nan 8.310 nan 0.000 0.451 455 M N 0.936 120.546 119.600 0.016 0.000 2.064 455 M HA -0.098 4.382 4.480 -0.000 0.000 0.260 455 M C 1.811 178.127 176.300 0.028 0.000 1.073 455 M CA 1.869 57.184 55.300 0.024 0.000 1.124 455 M CB -0.488 32.127 32.600 0.024 0.000 1.326 455 M HN 0.302 nan 8.290 nan 0.000 0.410 456 D N -0.221 120.197 120.400 0.031 0.000 2.077 456 D HA 0.107 4.747 4.640 -0.000 0.000 0.196 456 D C 0.941 177.268 176.300 0.045 0.000 0.986 456 D CA 1.520 55.548 54.000 0.047 0.000 0.829 456 D CB -0.369 40.479 40.800 0.080 0.000 0.983 456 D HN 0.463 nan 8.370 nan 0.000 0.453 457 G N -1.223 107.602 108.800 0.041 0.000 2.453 457 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.665 457 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.665 457 G C 0.478 175.414 174.900 0.060 0.000 1.411 457 G CA 0.201 45.325 45.100 0.040 0.000 0.889 457 G HN 0.076 nan 8.290 nan 0.000 0.651 458 T N -0.819 113.760 114.554 0.042 0.000 2.788 458 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 458 T C 1.784 176.539 174.700 0.092 0.000 1.044 458 T CA 2.548 64.684 62.100 0.060 0.000 1.139 458 T CB -0.208 68.673 68.868 0.021 0.000 0.867 458 T HN 0.625 nan 8.240 nan 0.000 0.454 459 E N -0.431 119.803 120.200 0.058 0.000 2.106 459 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 459 E C 2.150 178.775 176.600 0.041 0.000 0.984 459 E CA 1.004 57.428 56.400 0.040 0.000 0.806 459 E CB 0.063 29.777 29.700 0.023 0.000 0.750 459 E HN 0.532 nan 8.360 nan 0.000 0.458 460 E N 0.132 120.368 120.200 0.061 0.000 2.107 460 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 460 E C 1.798 178.440 176.600 0.071 0.000 0.982 460 E CA 0.571 57.003 56.400 0.053 0.000 0.809 460 E CB -0.459 29.276 29.700 0.059 0.000 0.756 460 E HN 0.321 nan 8.360 nan 0.000 0.459 461 F N 1.478 121.414 119.950 -0.024 0.000 2.186 461 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 461 F C 2.038 177.815 175.800 -0.039 0.000 1.090 461 F CA 0.914 58.897 58.000 -0.029 0.000 1.307 461 F CB -0.154 38.829 39.000 -0.028 0.000 1.019 461 F HN -0.104 nan 8.300 nan 0.000 0.489 462 L N 0.171 121.333 121.223 -0.102 0.000 2.093 462 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 462 L C 2.373 179.106 176.870 -0.229 0.000 1.085 462 L CA 1.399 56.121 54.840 -0.195 0.000 0.755 462 L CB -0.653 41.379 42.059 -0.045 0.000 0.904 462 L HN 0.056 nan 8.230 nan 0.000 0.435 463 K N -0.217 120.089 120.400 -0.157 0.000 2.147 463 K HA -0.212 4.107 4.320 -0.000 0.000 0.205 463 K C 2.022 178.502 176.600 -0.201 0.000 1.049 463 K CA 1.252 57.449 56.287 -0.149 0.000 0.936 463 K CB -0.042 32.407 32.500 -0.084 0.000 0.722 463 K HN 0.303 nan 8.250 nan 0.000 0.446 464 E N 0.049 120.102 120.200 -0.244 0.000 2.158 464 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 464 E C 1.606 178.002 176.600 -0.340 0.000 0.982 464 E CA 0.610 56.861 56.400 -0.248 0.000 0.823 464 E CB 0.164 29.748 29.700 -0.192 0.000 0.766 464 E HN 0.306 nan 8.360 nan 0.000 0.468 465 A N 0.100 122.605 122.820 -0.525 0.000 2.147 465 A HA 0.120 4.440 4.320 -0.000 0.000 0.211 465 A C 1.671 179.061 177.584 -0.323 0.000 1.160 465 A CA 0.118 51.864 52.037 -0.485 0.000 0.781 465 A CB 0.129 18.670 19.000 -0.764 0.000 0.842 465 A HN 0.184 nan 8.150 nan 0.000 0.475 466 L N -0.573 120.459 121.223 -0.318 0.000 2.640 466 L HA 0.318 4.658 4.340 -0.000 0.000 0.230 466 L C 1.134 177.738 176.870 -0.442 0.000 1.123 466 L CA -0.121 54.537 54.840 -0.304 0.000 0.900 466 L CB 0.068 41.977 42.059 -0.251 0.000 1.146 466 L HN 0.333 nan 8.230 nan 0.000 0.484 467 A N -0.270 122.306 122.820 -0.408 0.000 2.287 467 A HA 0.545 4.865 4.320 -0.000 0.000 0.273 467 A C 0.014 177.315 177.584 -0.471 0.000 1.091 467 A CA -0.311 51.426 52.037 -0.500 0.000 0.817 467 A CB 0.309 19.158 19.000 -0.250 0.000 1.069 467 A HN 0.076 nan 8.150 nan 0.000 0.492 468 F N 0.015 119.943 119.950 -0.038 0.000 2.310 468 F HA 0.239 4.766 4.527 -0.000 0.000 0.209 468 F C 0.848 176.632 175.800 -0.026 0.000 0.781 468 F CA -0.357 57.625 58.000 -0.030 0.000 1.090 468 F CB -0.248 38.739 39.000 -0.023 0.000 2.167 468 F HN 0.442 nan 8.300 nan 0.000 0.662 509 N N -0.176 118.518 118.700 -0.010 0.000 2.223 509 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 509 N C 2.034 177.531 175.510 -0.022 0.000 1.016 509 N CA 1.033 54.074 53.050 -0.015 0.000 0.863 509 N CB 0.084 38.563 38.487 -0.012 0.000 0.983 509 N HN 0.465 nan 8.380 nan 0.000 0.429 510 I N 1.468 122.026 120.570 -0.019 0.000 2.179 510 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 510 I C 2.362 178.464 176.117 -0.026 0.000 1.088 510 I CA 1.205 62.491 61.300 -0.022 0.000 1.357 510 I CB -0.283 37.707 38.000 -0.017 0.000 1.051 510 I HN 0.078 nan 8.210 nan 0.000 0.409 511 E N 0.317 120.504 120.200 -0.021 0.000 2.265 511 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 511 E C 2.112 178.696 176.600 -0.027 0.000 0.996 511 E CA 0.919 57.307 56.400 -0.021 0.000 0.832 511 E CB 0.044 29.735 29.700 -0.014 0.000 0.756 511 E HN 0.605 nan 8.360 nan 0.000 0.491 512 Q N -0.710 119.072 119.800 -0.030 0.000 2.137 512 Q HA -0.058 4.282 4.340 -0.000 0.000 0.198 512 Q C 2.033 177.993 176.000 -0.066 0.000 0.960 512 Q CA 1.345 57.125 55.803 -0.039 0.000 0.847 512 Q CB 0.209 28.929 28.738 -0.029 0.000 0.915 512 Q HN 0.215 nan 8.270 nan 0.000 0.448 513 T N 1.213 115.727 114.554 -0.066 0.000 2.788 513 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 513 T C 1.797 176.441 174.700 -0.094 0.000 1.044 513 T CA 0.994 63.041 62.100 -0.088 0.000 1.139 513 T CB -0.160 68.668 68.868 -0.066 0.000 0.867 513 T HN 0.112 nan 8.240 nan 0.000 0.454 514 I N 1.521 122.051 120.570 -0.067 0.000 2.226 514 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 514 I C 2.669 178.745 176.117 -0.070 0.000 1.100 514 I CA 1.070 62.334 61.300 -0.059 0.000 1.374 514 I CB -0.473 37.504 38.000 -0.039 0.000 1.057 514 I HN 0.119 nan 8.210 nan 0.000 0.413 515 S N 0.310 115.969 115.700 -0.068 0.000 2.383 515 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 515 S C 1.939 176.472 174.600 -0.112 0.000 1.030 515 S CA 1.314 59.474 58.200 -0.066 0.000 1.002 515 S CB -0.288 62.884 63.200 -0.047 0.000 0.829 515 S HN 0.418 nan 8.310 nan 0.000 0.467 516 K N 1.373 121.659 120.400 -0.189 0.000 2.026 516 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 516 K C 1.894 178.326 176.600 -0.280 0.000 1.048 516 K CA 1.375 57.439 56.287 -0.372 0.000 0.929 516 K CB -0.332 31.884 32.500 -0.473 0.000 0.713 516 K HN 0.246 nan 8.250 nan 0.000 0.439 517 N N 1.367 119.961 118.700 -0.178 0.000 2.069 517 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 517 N C 1.975 177.441 175.510 -0.074 0.000 1.031 517 N CA 1.243 54.225 53.050 -0.113 0.000 0.852 517 N CB -0.506 37.934 38.487 -0.080 0.000 1.018 517 N HN 0.134 nan 8.380 nan 0.000 0.423 518 L N 0.824 122.010 121.223 -0.062 0.000 1.994 518 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 518 L C 2.444 179.303 176.870 -0.017 0.000 1.071 518 L CA 1.205 56.025 54.840 -0.034 0.000 0.745 518 L CB -0.854 41.188 42.059 -0.029 0.000 0.892 518 L HN 0.095 nan 8.230 nan 0.000 0.431 519 V N -3.046 116.860 119.914 -0.013 0.000 2.626 519 V HA -0.145 3.975 4.120 -0.000 0.000 0.252 519 V C 2.316 178.445 176.094 0.058 0.000 1.067 519 V CA 1.721 64.040 62.300 0.032 0.000 1.081 519 V CB -0.816 31.049 31.823 0.071 0.000 0.686 519 V HN 0.538 nan 8.190 nan 0.000 0.468 520 S N 0.007 115.726 115.700 0.031 0.000 2.593 520 S HA 0.378 4.847 4.470 -0.000 0.000 0.217 520 S C 1.718 176.337 174.600 0.030 0.000 0.966 520 S CA 0.582 58.818 58.200 0.060 0.000 0.914 520 S CB 0.009 63.226 63.200 0.029 0.000 0.776 520 S HN 1.835 nan 8.310 nan 0.000 0.523 521 G N 1.863 110.670 108.800 0.011 0.000 2.147 521 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 521 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 521 G C -0.010 174.888 174.900 -0.002 0.000 1.005 521 G CA 0.120 45.223 45.100 0.006 0.000 0.713 521 G HN 0.553 nan 8.290 nan 0.000 0.515 522 N N 0.820 119.512 118.700 -0.013 0.000 3.228 522 N HA 0.245 4.985 4.740 -0.000 0.000 0.289 522 N C 1.794 177.291 175.510 -0.022 0.000 1.419 522 N CA -0.609 52.431 53.050 -0.017 0.000 1.088 522 N CB -0.081 38.392 38.487 -0.024 0.000 1.357 522 N HN 0.142 nan 8.380 nan 0.000 0.504 523 I N 1.475 122.035 120.570 -0.016 0.000 2.264 523 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 523 I C 1.826 177.933 176.117 -0.016 0.000 1.111 523 I CA 1.154 62.443 61.300 -0.017 0.000 1.382 523 I CB -0.514 37.478 38.000 -0.013 0.000 1.060 523 I HN 0.334 nan 8.210 nan 0.000 0.418 524 K N 1.055 121.446 120.400 -0.014 0.000 2.001 524 K HA -0.163 4.157 4.320 -0.000 0.000 0.214 524 K C 2.127 178.718 176.600 -0.014 0.000 1.050 524 K CA 2.081 58.361 56.287 -0.011 0.000 0.934 524 K CB -0.664 31.831 32.500 -0.009 0.000 0.718 524 K HN 0.142 nan 8.250 nan 0.000 0.443 525 S N 0.703 116.391 115.700 -0.019 0.000 2.447 525 S HA -0.046 4.424 4.470 -0.000 0.000 0.233 525 S C 2.114 176.698 174.600 -0.026 0.000 1.006 525 S CA 0.879 59.065 58.200 -0.022 0.000 0.957 525 S CB -0.261 62.921 63.200 -0.029 0.000 0.773 525 S HN 0.447 nan 8.310 nan 0.000 0.507 526 A N 1.152 123.955 122.820 -0.029 0.000 1.930 526 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 526 A C 2.292 179.863 177.584 -0.022 0.000 1.175 526 A CA 1.171 53.190 52.037 -0.030 0.000 0.627 526 A CB -0.724 18.257 19.000 -0.032 0.000 0.815 526 A HN 0.345 nan 8.150 nan 0.000 0.443 527 V N 0.074 119.978 119.914 -0.017 0.000 2.307 527 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 527 V C 2.536 178.626 176.094 -0.008 0.000 1.045 527 V CA 2.377 64.670 62.300 -0.011 0.000 1.024 527 V CB -0.580 31.238 31.823 -0.009 0.000 0.651 527 V HN 0.682 nan 8.190 nan 0.000 0.449 528 K N 0.121 120.517 120.400 -0.008 0.000 2.026 528 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 528 K C 2.071 178.667 176.600 -0.007 0.000 1.048 528 K CA 1.798 58.082 56.287 -0.005 0.000 0.929 528 K CB -0.195 32.302 32.500 -0.005 0.000 0.713 528 K HN 0.368 nan 8.250 nan 0.000 0.439 529 N N 0.307 118.999 118.700 -0.013 0.000 2.149 529 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 529 N C 1.710 177.213 175.510 -0.013 0.000 1.019 529 N CA 1.576 54.616 53.050 -0.016 0.000 0.857 529 N CB -0.284 38.188 38.487 -0.025 0.000 0.997 529 N HN 0.137 nan 8.380 nan 0.000 0.426 530 S N 0.645 116.338 115.700 -0.011 0.000 2.371 530 S HA 0.053 4.523 4.470 -0.000 0.000 0.224 530 S C 2.111 176.711 174.600 -0.000 0.000 1.029 530 S CA 0.547 58.742 58.200 -0.007 0.000 0.978 530 S CB -0.176 63.019 63.200 -0.008 0.000 0.833 530 S HN 0.242 nan 8.310 nan 0.000 0.466 531 L N 1.458 122.683 121.223 0.002 0.000 2.056 531 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 531 L C 2.440 179.312 176.870 0.004 0.000 1.078 531 L CA 1.176 56.020 54.840 0.008 0.000 0.749 531 L CB -0.564 41.501 42.059 0.011 0.000 0.901 531 L HN 0.309 nan 8.230 nan 0.000 0.433 532 E N 0.105 120.305 120.200 -0.000 0.000 2.409 532 E HA -0.109 4.240 4.350 -0.000 0.000 0.198 532 E C 0.450 177.047 176.600 -0.004 0.000 1.024 532 E CA 0.514 56.912 56.400 -0.003 0.000 0.861 532 E CB -0.011 29.686 29.700 -0.005 0.000 0.788 532 E HN 0.512 nan 8.360 nan 0.000 0.521 533 N N 1.389 120.087 118.700 -0.003 0.000 2.541 533 N HA 0.017 4.757 4.740 -0.000 0.000 0.297 533 N C -1.151 174.359 175.510 0.001 0.000 1.503 533 N CA 0.002 53.050 53.050 -0.004 0.000 0.919 533 N CB 0.908 39.391 38.487 -0.006 0.000 1.305 533 N HN -0.061 nan 8.380 nan 0.000 0.501 534 D N 0.869 121.271 120.400 0.003 0.000 2.692 534 D HA -0.190 4.450 4.640 -0.000 0.000 0.233 534 D C -0.399 175.914 176.300 0.021 0.000 1.172 534 D CA 0.781 54.787 54.000 0.011 0.000 0.636 534 D CB -1.161 39.642 40.800 0.004 0.000 1.028 534 D HN 0.456 nan 8.370 nan 0.000 0.419 535 L N 0.399 121.633 121.223 0.018 0.000 2.603 535 L HA 0.232 4.572 4.340 -0.000 0.000 0.242 535 L C 1.358 178.243 176.870 0.024 0.000 1.169 535 L CA -0.660 54.191 54.840 0.018 0.000 1.029 535 L CB 0.576 42.639 42.059 0.006 0.000 1.361 535 L HN 0.069 nan 8.230 nan 0.000 0.439 536 L N 1.291 122.542 121.223 0.047 0.000 2.056 536 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 536 L C 2.298 179.185 176.870 0.027 0.000 1.078 536 L CA 1.824 56.699 54.840 0.058 0.000 0.749 536 L CB -0.192 41.945 42.059 0.129 0.000 0.901 536 L HN 0.513 nan 8.230 nan 0.000 0.433 537 M N -0.357 119.255 119.600 0.019 0.000 2.080 537 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 537 M C 1.899 178.189 176.300 -0.017 0.000 1.068 537 M CA 1.725 57.020 55.300 -0.009 0.000 1.109 537 M CB -0.807 31.788 32.600 -0.008 0.000 1.342 537 M HN 0.371 nan 8.290 nan 0.000 0.405 538 E N -0.001 120.194 120.200 -0.009 0.000 2.435 538 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 538 E C 1.755 178.346 176.600 -0.015 0.000 1.029 538 E CA 0.927 57.319 56.400 -0.014 0.000 0.865 538 E CB -0.447 29.246 29.700 -0.012 0.000 0.833 538 E HN 0.434 nan 8.360 nan 0.000 0.510 539 A N 1.250 124.063 122.820 -0.011 0.000 2.016 539 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 539 A C 2.244 179.815 177.584 -0.022 0.000 1.162 539 A CA 0.787 52.817 52.037 -0.012 0.000 0.662 539 A CB -0.326 18.673 19.000 -0.001 0.000 0.812 539 A HN 0.124 nan 8.150 nan 0.000 0.450 540 M N -0.927 118.654 119.600 -0.032 0.000 2.160 540 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 540 M C 2.068 178.341 176.300 -0.046 0.000 1.073 540 M CA 1.072 56.342 55.300 -0.051 0.000 1.142 540 M CB -0.286 32.267 32.600 -0.078 0.000 1.358 540 M HN 0.221 nan 8.290 nan 0.000 0.422 541 V N 1.081 120.971 119.914 -0.039 0.000 2.324 541 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 541 V C 2.197 178.274 176.094 -0.029 0.000 1.060 541 V CA 1.853 64.133 62.300 -0.034 0.000 1.042 541 V CB -0.723 31.082 31.823 -0.029 0.000 0.650 541 V HN 0.431 nan 8.190 nan 0.000 0.450 542 I N 0.595 121.150 120.570 -0.026 0.000 2.127 542 I HA -0.257 3.913 4.170 -0.000 0.000 0.241 542 I C 2.631 178.735 176.117 -0.023 0.000 1.075 542 I CA 1.751 63.037 61.300 -0.022 0.000 1.334 542 I CB -0.637 37.350 38.000 -0.021 0.000 1.040 542 I HN 0.297 nan 8.210 nan 0.000 0.405 543 A N 0.205 123.010 122.820 -0.026 0.000 2.067 543 A HA -0.130 4.189 4.320 -0.000 0.000 0.219 543 A C 2.190 179.757 177.584 -0.028 0.000 1.158 543 A CA 1.067 53.088 52.037 -0.025 0.000 0.661 543 A CB -0.601 18.382 19.000 -0.027 0.000 0.801 543 A HN 0.359 nan 8.150 nan 0.000 0.452 544 L N -0.630 120.573 121.223 -0.033 0.000 2.201 544 L HA -0.089 4.250 4.340 -0.000 0.000 0.212 544 L C 0.764 177.617 176.870 -0.027 0.000 1.105 544 L CA 1.672 56.492 54.840 -0.035 0.000 0.775 544 L CB -0.046 41.990 42.059 -0.040 0.000 0.913 544 L HN 0.258 nan 8.230 nan 0.000 0.440 545 D N -2.533 117.853 120.400 -0.023 0.000 2.398 545 D HA 0.054 4.694 4.640 -0.000 0.000 0.210 545 D C 2.162 178.453 176.300 -0.016 0.000 1.094 545 D CA 0.846 54.834 54.000 -0.019 0.000 0.839 545 D CB 0.372 41.162 40.800 -0.017 0.000 0.963 545 D HN 0.344 nan 8.370 nan 0.000 0.506 546 S N 0.929 116.619 115.700 -0.016 0.000 2.345 546 S HA -0.186 4.284 4.470 -0.000 0.000 0.220 546 S C 1.059 175.653 174.600 -0.011 0.000 1.031 546 S CA 0.584 58.776 58.200 -0.013 0.000 0.996 546 S CB -0.196 62.996 63.200 -0.013 0.000 0.882 546 S HN 0.048 nan 8.310 nan 0.000 0.445 547 N N 2.059 120.752 118.700 -0.013 0.000 2.721 547 N HA -0.129 4.611 4.740 -0.000 0.000 0.249 547 N C -0.166 175.339 175.510 -0.009 0.000 1.072 547 N CA 0.901 53.945 53.050 -0.011 0.000 0.710 547 N CB -1.758 36.723 38.487 -0.010 0.000 0.993 547 N HN 0.615 nan 8.380 nan 0.000 0.547 548 N N 0.095 118.790 118.700 -0.008 0.000 2.463 548 N HA 0.009 4.749 4.740 -0.000 0.000 0.183 548 N C 0.427 175.934 175.510 -0.005 0.000 1.064 548 N CA 0.465 53.511 53.050 -0.006 0.000 0.879 548 N CB 0.619 39.102 38.487 -0.006 0.000 1.148 548 N HN 0.419 nan 8.380 nan 0.000 0.451 549 E N -0.204 119.992 120.200 -0.006 0.000 8.957 549 E HA -0.293 4.056 4.350 -0.000 0.000 0.219 549 E C 0.391 176.990 176.600 -0.001 0.000 1.448 549 E CA 0.932 57.330 56.400 -0.004 0.000 2.519 549 E CB -0.037 29.660 29.700 -0.004 0.000 1.189 549 E HN 0.140 nan 8.360 nan 0.000 0.444 550 R N -2.275 118.226 120.500 0.002 0.000 1.384 550 R HA -0.292 4.048 4.340 -0.000 0.000 0.053 550 R C 1.712 178.017 176.300 0.008 0.000 0.951 550 R CA 2.229 58.332 56.100 0.005 0.000 1.970 550 R CB -2.007 28.296 30.300 0.004 0.000 0.294 550 R HN 0.437 nan 8.270 nan 0.000 0.723 551 L N 1.838 123.063 121.223 0.004 0.000 2.109 551 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 551 L C 2.422 179.295 176.870 0.004 0.000 1.086 551 L CA 1.840 56.682 54.840 0.004 0.000 0.760 551 L CB -0.406 41.652 42.059 -0.001 0.000 0.910 551 L HN 0.228 nan 8.230 nan 0.000 0.437 552 K N -0.637 119.763 120.400 -0.000 0.000 2.160 552 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 552 K C 1.859 178.465 176.600 0.011 0.000 1.047 552 K CA 1.368 57.653 56.287 -0.003 0.000 0.930 552 K CB -0.010 32.486 32.500 -0.007 0.000 0.720 552 K HN 0.148 nan 8.250 nan 0.000 0.450 553 E N -0.045 120.166 120.200 0.019 0.000 2.435 553 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 553 E C 1.715 178.347 176.600 0.053 0.000 1.029 553 E CA 0.683 57.106 56.400 0.037 0.000 0.865 553 E CB 0.259 29.974 29.700 0.025 0.000 0.833 553 E HN 0.282 nan 8.360 nan 0.000 0.510 554 S N -1.500 114.222 115.700 0.038 0.000 2.421 554 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 554 S C 1.999 176.626 174.600 0.044 0.000 1.035 554 S CA 0.628 58.853 58.200 0.042 0.000 0.953 554 S CB -0.272 62.944 63.200 0.027 0.000 0.810 554 S HN 0.077 nan 8.310 nan 0.000 0.497 555 V N 2.608 122.537 119.914 0.025 0.000 2.343 555 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 555 V C 2.700 178.800 176.094 0.009 0.000 1.051 555 V CA 1.984 64.290 62.300 0.011 0.000 1.036 555 V CB -0.767 31.047 31.823 -0.015 0.000 0.654 555 V HN 0.478 nan 8.190 nan 0.000 0.451 556 K N 0.143 120.552 120.400 0.016 0.000 2.026 556 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 556 K C 2.138 178.808 176.600 0.117 0.000 1.048 556 K CA 1.550 57.838 56.287 0.001 0.000 0.929 556 K CB -0.382 32.216 32.500 0.163 0.000 0.713 556 K HN 0.405 nan 8.250 nan 0.000 0.439 557 N N 1.035 119.874 118.700 0.231 0.000 2.137 557 N HA -0.188 4.551 4.740 -0.000 0.000 0.190 557 N C 1.692 177.322 175.510 0.201 0.000 1.017 557 N CA 1.535 54.756 53.050 0.285 0.000 0.859 557 N CB -0.291 38.302 38.487 0.176 0.000 1.002 557 N HN 0.223 nan 8.380 nan 0.000 0.428 558 A N -0.077 122.809 122.820 0.110 0.000 1.929 558 A HA -0.145 4.174 4.320 -0.000 0.000 0.216 558 A C 2.129 179.747 177.584 0.056 0.000 1.176 558 A CA 0.887 52.965 52.037 0.069 0.000 0.628 558 A CB -0.825 18.206 19.000 0.051 0.000 0.816 558 A HN 0.430 nan 8.150 nan 0.000 0.444 559 Y N -0.379 119.856 120.300 -0.108 0.000 2.242 559 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 559 Y C 1.619 177.446 175.900 -0.122 0.000 1.137 559 Y CA 1.724 59.731 58.100 -0.155 0.000 1.181 559 Y CB -0.344 37.884 38.460 -0.385 0.000 0.989 559 Y HN 0.286 nan 8.280 nan 0.000 0.527 560 F N -0.506 119.530 119.950 0.143 0.000 2.710 560 F HA 0.137 4.664 4.527 -0.000 0.000 0.298 560 F C 2.217 178.004 175.800 -0.022 0.000 1.137 560 F CA 0.321 58.365 58.000 0.075 0.000 1.444 560 F CB -0.215 38.995 39.000 0.351 0.000 1.111 560 F HN 0.128 nan 8.300 nan 0.000 0.580 561 A N -0.348 122.529 122.820 0.096 0.000 2.278 561 A HA 0.068 4.388 4.320 -0.000 0.000 0.212 561 A C 1.845 179.353 177.584 -0.127 0.000 1.213 561 A CA 0.679 52.720 52.037 0.006 0.000 0.840 561 A CB -0.277 18.739 19.000 0.026 0.000 0.866 561 A HN 0.379 nan 8.150 nan 0.000 0.489 562 K N -2.668 117.578 120.400 -0.256 0.000 2.631 562 K HA 0.221 4.541 4.320 -0.000 0.000 0.200 562 K C -0.212 175.915 176.600 -0.789 0.000 1.481 562 K CA 0.270 56.225 56.287 -0.554 0.000 1.087 562 K CB 0.549 32.627 32.500 -0.704 0.000 1.502 562 K HN 0.343 nan 8.250 nan 0.000 0.560 563 Y N -0.610 119.495 120.300 -0.324 0.000 2.738 563 Y HA 0.350 4.900 4.550 -0.000 0.000 0.249 563 Y C 1.252 177.010 175.900 -0.236 0.000 1.157 563 Y CA -0.477 57.427 58.100 -0.326 0.000 1.189 563 Y CB 0.904 39.072 38.460 -0.487 0.000 1.262 563 Y HN 0.124 nan 8.280 nan 0.000 0.554 564 G N 1.169 109.952 108.800 -0.029 0.000 2.736 564 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.214 564 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.214 564 G C 1.431 176.338 174.900 0.012 0.000 1.327 564 G CA 1.246 46.408 45.100 0.104 0.000 0.818 564 G HN 0.387 nan 8.290 nan 0.000 0.611 565 S N 0.440 116.093 115.700 -0.079 0.000 2.677 565 S HA 0.341 4.811 4.470 -0.000 0.000 0.246 565 S C 1.258 175.834 174.600 -0.040 0.000 1.005 565 S CA -0.216 57.927 58.200 -0.095 0.000 1.062 565 S CB 0.384 63.498 63.200 -0.144 0.000 0.778 565 S HN 0.182 nan 8.310 nan 0.000 0.461 566 K N 2.756 123.153 120.400 -0.005 0.000 2.143 566 K HA 0.180 4.499 4.320 -0.000 0.000 0.209 566 K C 1.551 178.160 176.600 0.015 0.000 1.042 566 K CA 0.863 57.156 56.287 0.009 0.000 1.000 566 K CB -1.246 31.273 32.500 0.032 0.000 1.134 566 K HN 0.558 nan 8.250 nan 0.000 0.456 567 S N 0.093 115.810 115.700 0.029 0.000 2.640 567 S HA 0.105 4.574 4.470 -0.000 0.000 0.262 567 S C 1.478 176.090 174.600 0.020 0.000 1.232 567 S CA -0.019 58.195 58.200 0.023 0.000 0.988 567 S CB 1.000 64.213 63.200 0.023 0.000 1.034 567 S HN 0.218 nan 8.310 nan 0.000 0.569 568 S N 0.249 115.955 115.700 0.010 0.000 2.355 568 S HA -0.068 4.402 4.470 -0.000 0.000 0.222 568 S C 1.800 176.393 174.600 -0.012 0.000 1.031 568 S CA 1.079 59.279 58.200 -0.001 0.000 0.993 568 S CB -0.928 62.267 63.200 -0.010 0.000 0.859 568 S HN 0.663 nan 8.310 nan 0.000 0.453 569 L N 2.048 123.259 121.223 -0.021 0.000 2.043 569 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 569 L C 2.111 179.017 176.870 0.061 0.000 1.075 569 L CA 1.864 56.693 54.840 -0.018 0.000 0.752 569 L CB -1.120 40.927 42.059 -0.020 0.000 0.891 569 L HN 0.144 nan 8.230 nan 0.000 0.432 570 S N -0.721 115.043 115.700 0.105 0.000 2.399 570 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 570 S C 2.083 176.807 174.600 0.207 0.000 1.022 570 S CA 1.413 59.740 58.200 0.212 0.000 0.983 570 S CB -0.375 62.934 63.200 0.182 0.000 0.803 570 S HN 0.508 nan 8.310 nan 0.000 0.480 571 R N 0.363 120.920 120.500 0.096 0.000 2.115 571 R HA 0.046 4.386 4.340 -0.000 0.000 0.226 571 R C 1.942 178.287 176.300 0.075 0.000 1.100 571 R CA 0.956 57.089 56.100 0.054 0.000 0.980 571 R CB -0.240 30.065 30.300 0.009 0.000 0.875 571 R HN 0.296 nan 8.270 nan 0.000 0.445 572 I N 0.778 121.379 120.570 0.052 0.000 2.226 572 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 572 I C 2.046 178.198 176.117 0.059 0.000 1.100 572 I CA 1.195 62.511 61.300 0.027 0.000 1.374 572 I CB -0.144 37.829 38.000 -0.046 0.000 1.057 572 I HN 0.184 nan 8.210 nan 0.000 0.413 573 L N -1.197 120.103 121.223 0.129 0.000 2.042 573 L HA -0.284 4.055 4.340 -0.000 0.000 0.210 573 L C 2.554 179.517 176.870 0.154 0.000 1.076 573 L CA 1.581 56.546 54.840 0.209 0.000 0.749 573 L CB -0.747 41.550 42.059 0.396 0.000 0.893 573 L HN 0.277 nan 8.230 nan 0.000 0.432 574 Y N 0.171 120.378 120.300 -0.154 0.000 2.181 574 Y HA -0.257 4.293 4.550 -0.000 0.000 0.288 574 Y C 2.711 178.414 175.900 -0.327 0.000 1.146 574 Y CA 1.852 59.563 58.100 -0.648 0.000 1.164 574 Y CB -0.010 38.084 38.460 -0.610 0.000 0.982 574 Y HN 0.056 nan 8.280 nan 0.000 0.515 575 S N -0.160 115.522 115.700 -0.030 0.000 2.489 575 S HA -0.038 4.431 4.470 -0.000 0.000 0.228 575 S C 1.693 176.237 174.600 -0.092 0.000 0.995 575 S CA 0.856 59.027 58.200 -0.048 0.000 0.934 575 S CB -0.097 63.118 63.200 0.025 0.000 0.771 575 S HN 0.359 nan 8.310 nan 0.000 0.522 576 I N 0.800 121.325 120.570 -0.074 0.000 2.429 576 I HA 0.013 4.183 4.170 -0.000 0.000 0.247 576 I C 2.598 178.665 176.117 -0.083 0.000 1.099 576 I CA 0.808 62.070 61.300 -0.064 0.000 1.422 576 I CB -1.674 36.311 38.000 -0.024 0.000 1.112 576 I HN 0.304 nan 8.210 nan 0.000 0.430 577 S N 1.459 117.111 115.700 -0.080 0.000 2.354 577 S HA -0.208 4.262 4.470 -0.000 0.000 0.219 577 S C 1.911 176.421 174.600 -0.151 0.000 1.035 577 S CA 1.518 59.681 58.200 -0.062 0.000 1.037 577 S CB -0.155 63.088 63.200 0.072 0.000 0.956 577 S HN 0.333 nan 8.310 nan 0.000 0.428 578 K N 0.216 120.423 120.400 -0.322 0.000 2.487 578 K HA 0.183 4.503 4.320 -0.000 0.000 0.192 578 K C 0.056 176.528 176.600 -0.213 0.000 1.027 578 K CA 0.128 56.226 56.287 -0.315 0.000 1.054 578 K CB 0.042 32.209 32.500 -0.556 0.000 0.824 578 K HN 0.383 nan 8.250 nan 0.000 0.510 579 R N 1.260 121.648 120.500 -0.186 0.000 3.422 579 R HA -0.170 4.170 4.340 -0.000 0.000 0.267 579 R C -1.101 175.118 176.300 -0.135 0.000 1.074 579 R CA 0.751 56.759 56.100 -0.153 0.000 0.718 579 R CB -1.748 28.471 30.300 -0.134 0.000 1.157 579 R HN 0.289 nan 8.270 nan 0.000 0.440 580 E N -0.140 119.993 120.200 -0.111 0.000 2.283 580 E HA 0.176 4.525 4.350 -0.000 0.000 0.258 580 E C 0.680 177.291 176.600 0.018 0.000 0.893 580 E CA -0.246 56.138 56.400 -0.028 0.000 0.798 580 E CB 1.701 31.396 29.700 -0.008 0.000 1.242 580 E HN 0.132 nan 8.360 nan 0.000 0.414 581 V N -0.475 119.468 119.914 0.047 0.000 3.608 581 V HA 0.005 4.125 4.120 -0.000 0.000 0.269 581 V C 0.869 177.014 176.094 0.086 0.000 1.245 581 V CA 0.630 62.970 62.300 0.067 0.000 1.138 581 V CB -0.188 31.680 31.823 0.075 0.000 0.841 581 V HN 0.404 nan 8.190 nan 0.000 0.451 582 D N 1.756 122.211 120.400 0.092 0.000 2.133 582 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 582 D C 1.781 178.119 176.300 0.063 0.000 0.997 582 D CA 2.192 56.239 54.000 0.079 0.000 0.840 582 D CB -0.213 40.632 40.800 0.074 0.000 0.947 582 D HN 0.651 nan 8.370 nan 0.000 0.452 583 D N -0.757 119.684 120.400 0.068 0.000 2.117 583 D HA -0.102 4.537 4.640 -0.000 0.000 0.198 583 D C 1.846 178.166 176.300 0.032 0.000 0.982 583 D CA 0.419 54.442 54.000 0.038 0.000 0.828 583 D CB -0.029 40.786 40.800 0.025 0.000 0.967 583 D HN 0.056 nan 8.370 nan 0.000 0.464 584 L N -0.193 121.062 121.223 0.054 0.000 2.093 584 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 584 L C 2.153 179.057 176.870 0.057 0.000 1.085 584 L CA 1.098 55.970 54.840 0.053 0.000 0.755 584 L CB -0.236 41.861 42.059 0.063 0.000 0.904 584 L HN 0.010 nan 8.230 nan 0.000 0.435 585 V N -0.615 119.336 119.914 0.061 0.000 2.343 585 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 585 V C 2.550 178.671 176.094 0.045 0.000 1.051 585 V CA 1.876 64.211 62.300 0.059 0.000 1.036 585 V CB -0.419 31.441 31.823 0.061 0.000 0.654 585 V HN 0.481 nan 8.190 nan 0.000 0.451 586 E N 0.431 120.654 120.200 0.037 0.000 2.051 586 E HA -0.078 4.272 4.350 -0.000 0.000 0.189 586 E C 1.819 178.433 176.600 0.022 0.000 0.979 586 E CA 1.181 57.597 56.400 0.027 0.000 0.803 586 E CB -0.039 29.674 29.700 0.021 0.000 0.761 586 E HN 0.546 nan 8.360 nan 0.000 0.451 587 N N -0.434 118.276 118.700 0.017 0.000 2.184 587 N HA 0.075 4.815 4.740 -0.000 0.000 0.206 587 N C -0.224 175.296 175.510 0.016 0.000 1.151 587 N CA -0.171 52.884 53.050 0.008 0.000 0.878 587 N CB 0.781 39.259 38.487 -0.015 0.000 1.014 587 N HN 0.122 nan 8.380 nan 0.000 0.512 588 L N 1.569 122.811 121.223 0.031 0.000 2.456 588 L HA 0.169 4.508 4.340 -0.000 0.000 0.257 588 L C 0.350 177.252 176.870 0.052 0.000 1.162 588 L CA -0.282 54.583 54.840 0.042 0.000 0.808 588 L CB 0.519 42.613 42.059 0.059 0.000 1.136 588 L HN -0.031 nan 8.230 nan 0.000 0.466 589 D N 1.453 121.889 120.400 0.059 0.000 2.472 589 D HA -0.088 4.552 4.640 -0.000 0.000 0.248 589 D C 0.707 177.058 176.300 0.084 0.000 1.174 589 D CA 0.509 54.551 54.000 0.070 0.000 0.883 589 D CB 0.869 41.713 40.800 0.074 0.000 1.149 589 D HN 0.323 nan 8.370 nan 0.000 0.488 590 V N 3.337 123.294 119.914 0.071 0.000 3.510 590 V HA -0.108 4.012 4.120 -0.000 0.000 0.270 590 V C 1.799 177.916 176.094 0.038 0.000 1.201 590 V CA 1.665 63.992 62.300 0.045 0.000 1.166 590 V CB -0.475 31.351 31.823 0.004 0.000 0.825 590 V HN 0.702 nan 8.190 nan 0.000 0.484 591 S N -1.184 114.572 115.700 0.095 0.000 2.470 591 S HA -0.018 4.452 4.470 -0.000 0.000 0.225 591 S C 1.442 176.075 174.600 0.055 0.000 1.006 591 S CA 0.104 58.390 58.200 0.144 0.000 0.934 591 S CB -0.151 63.134 63.200 0.142 0.000 0.778 591 S HN 0.608 nan 8.310 nan 0.000 0.517 592 Q N 1.367 121.209 119.800 0.070 0.000 2.307 592 Q HA 0.032 4.372 4.340 -0.000 0.000 0.216 592 Q C 1.175 177.165 176.000 -0.016 0.000 0.931 592 Q CA 0.054 55.897 55.803 0.067 0.000 0.953 592 Q CB -0.520 28.384 28.738 0.277 0.000 1.006 592 Q HN 0.946 nan 8.270 nan 0.000 0.472 593 W N 0.339 121.583 121.300 -0.093 0.000 2.392 593 W HA -0.115 4.545 4.660 -0.000 0.000 0.279 593 W C 0.735 177.187 176.519 -0.112 0.000 1.225 593 W CA 0.341 57.623 57.345 -0.106 0.000 1.233 593 W CB -0.444 28.913 29.460 -0.173 0.000 1.122 593 W HN 0.070 nan 8.180 nan 0.000 0.561 594 K N 0.060 119.911 120.400 -0.914 0.000 2.148 594 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 594 K C 1.789 178.120 176.600 -0.448 0.000 1.050 594 K CA 1.537 57.308 56.287 -0.860 0.000 0.942 594 K CB -0.556 31.241 32.500 -1.173 0.000 0.724 594 K HN 0.015 nan 8.250 nan 0.000 0.446 595 F N 1.005 120.837 119.950 -0.196 0.000 2.186 595 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 595 F C 1.964 177.739 175.800 -0.042 0.000 1.090 595 F CA 0.776 58.716 58.000 -0.100 0.000 1.307 595 F CB -0.459 38.493 39.000 -0.079 0.000 1.019 595 F HN -0.078 nan 8.300 nan 0.000 0.489 596 I N -1.248 119.415 120.570 0.154 0.000 2.546 596 I HA -0.209 3.960 4.170 -0.000 0.000 0.255 596 I C 2.550 178.731 176.117 0.106 0.000 1.163 596 I CA 1.120 62.496 61.300 0.127 0.000 1.457 596 I CB -0.682 37.398 38.000 0.134 0.000 1.092 596 I HN 0.123 nan 8.210 nan 0.000 0.434 597 S N 1.328 117.081 115.700 0.088 0.000 2.345 597 S HA -0.161 4.308 4.470 -0.000 0.000 0.220 597 S C 2.191 176.825 174.600 0.057 0.000 1.031 597 S CA 1.231 59.482 58.200 0.085 0.000 0.996 597 S CB -0.038 63.208 63.200 0.075 0.000 0.882 597 S HN 0.242 nan 8.310 nan 0.000 0.445 598 K N 1.279 121.700 120.400 0.034 0.000 2.097 598 K HA 0.120 4.440 4.320 -0.000 0.000 0.205 598 K C 2.378 179.003 176.600 0.042 0.000 1.050 598 K CA 1.104 57.412 56.287 0.036 0.000 0.938 598 K CB -0.938 31.586 32.500 0.041 0.000 0.718 598 K HN 0.489 nan 8.250 nan 0.000 0.442 599 A N 1.765 124.618 122.820 0.054 0.000 1.940 599 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 599 A C 2.076 179.666 177.584 0.010 0.000 1.176 599 A CA 1.215 53.270 52.037 0.029 0.000 0.631 599 A CB -0.400 18.626 19.000 0.043 0.000 0.814 599 A HN 0.133 nan 8.150 nan 0.000 0.446 600 I N -0.335 120.268 120.570 0.055 0.000 2.202 600 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 600 I C 2.299 178.471 176.117 0.091 0.000 1.091 600 I CA 1.098 62.461 61.300 0.104 0.000 1.368 600 I CB -1.700 36.391 38.000 0.151 0.000 1.058 600 I HN 0.382 nan 8.210 nan 0.000 0.410 601 Q N 0.865 120.706 119.800 0.070 0.000 2.291 601 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 601 Q C 1.424 177.440 176.000 0.027 0.000 0.976 601 Q CA 0.939 56.777 55.803 0.059 0.000 0.875 601 Q CB -0.345 28.420 28.738 0.046 0.000 0.927 601 Q HN 0.598 nan 8.270 nan 0.000 0.450 602 N N -0.333 118.365 118.700 -0.004 0.000 2.282 602 N HA 0.000 4.740 4.740 -0.000 0.000 0.185 602 N C 1.400 176.853 175.510 -0.096 0.000 1.099 602 N CA 0.080 53.110 53.050 -0.033 0.000 0.878 602 N CB 0.386 38.858 38.487 -0.025 0.000 0.993 602 N HN 0.126 nan 8.380 nan 0.000 0.481 603 L N -0.435 120.683 121.223 -0.175 0.000 2.221 603 L HA 0.178 4.518 4.340 -0.000 0.000 0.202 603 L C -0.250 176.302 176.870 -0.530 0.000 1.074 603 L CA 1.321 55.909 54.840 -0.420 0.000 0.795 603 L CB -0.091 41.589 42.059 -0.632 0.000 0.960 603 L HN -0.013 nan 8.230 nan 0.000 0.458 604 Y N -0.222 120.083 120.300 0.009 0.000 2.638 604 Y HA 0.392 4.942 4.550 -0.000 0.000 0.367 604 Y C -1.769 174.136 175.900 0.009 0.000 1.001 604 Y CA -1.921 56.184 58.100 0.009 0.000 1.133 604 Y CB 0.122 38.588 38.460 0.011 0.000 1.199 604 Y HN 0.126 nan 8.280 nan 0.000 0.642 605 P HA -0.071 nan 4.420 nan 0.000 0.225 605 P C -0.196 177.148 177.300 0.074 0.000 1.156 605 P CA 1.130 64.271 63.100 0.069 0.000 0.787 605 P CB 0.366 32.086 31.700 0.033 0.000 0.802 606 N N -0.196 118.559 118.700 0.091 0.000 2.818 606 N HA 0.180 4.919 4.740 -0.000 0.000 0.301 606 N C -0.937 174.633 175.510 0.101 0.000 1.821 606 N CA -0.230 52.866 53.050 0.077 0.000 0.930 606 N CB 0.358 38.877 38.487 0.052 0.000 1.263 606 N HN -0.167 nan 8.380 nan 0.000 0.487 607 D N 1.328 121.790 120.400 0.104 0.000 2.914 607 D HA 0.035 4.675 4.640 -0.000 0.000 0.236 607 D C 0.509 176.795 176.300 -0.024 0.000 1.405 607 D CA -0.489 53.536 54.000 0.042 0.000 0.900 607 D CB 0.494 41.333 40.800 0.066 0.000 1.518 607 D HN 0.224 nan 8.370 nan 0.000 0.548 608 I N 2.320 122.882 120.570 -0.013 0.000 2.194 608 I HA -0.178 3.992 4.170 -0.000 0.000 0.246 608 I C 2.031 178.111 176.117 -0.061 0.000 1.093 608 I CA 2.446 63.733 61.300 -0.021 0.000 1.355 608 I CB 0.121 38.116 38.000 -0.009 0.000 1.046 608 I HN 0.337 nan 8.210 nan 0.000 0.413 609 A N -0.576 122.196 122.820 -0.080 0.000 1.902 609 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 609 A C 2.320 179.811 177.584 -0.154 0.000 1.181 609 A CA 2.002 53.983 52.037 -0.093 0.000 0.623 609 A CB -0.816 18.138 19.000 -0.077 0.000 0.818 609 A HN 0.582 nan 8.150 nan 0.000 0.443 610 Q N -0.711 118.920 119.800 -0.283 0.000 2.137 610 Q HA -0.033 4.307 4.340 -0.000 0.000 0.198 610 Q C 2.219 177.937 176.000 -0.471 0.000 0.960 610 Q CA 1.324 56.832 55.803 -0.492 0.000 0.847 610 Q CB -0.190 27.976 28.738 -0.952 0.000 0.915 610 Q HN 0.624 nan 8.270 nan 0.000 0.448 611 R N -0.087 120.211 120.500 -0.337 0.000 2.080 611 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 611 R C 1.552 177.843 176.300 -0.016 0.000 1.137 611 R CA 1.800 57.864 56.100 -0.060 0.000 0.943 611 R CB -0.198 30.127 30.300 0.041 0.000 0.846 611 R HN 0.315 nan 8.270 nan 0.000 0.431 612 N N 0.742 119.424 118.700 -0.030 0.000 2.043 612 N HA -0.218 4.521 4.740 -0.000 0.000 0.193 612 N C 1.565 177.079 175.510 0.007 0.000 1.037 612 N CA 1.530 54.581 53.050 0.002 0.000 0.851 612 N CB -0.452 38.034 38.487 -0.003 0.000 1.027 612 N HN 0.367 nan 8.380 nan 0.000 0.422 613 E N -0.243 119.941 120.200 -0.027 0.000 2.114 613 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 613 E C 1.473 178.081 176.600 0.013 0.000 1.008 613 E CA 1.204 57.596 56.400 -0.013 0.000 0.810 613 E CB 0.062 29.734 29.700 -0.046 0.000 0.739 613 E HN 0.202 nan 8.360 nan 0.000 0.456 614 M N -0.024 119.586 119.600 0.016 0.000 2.193 614 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 614 M C 2.441 178.776 176.300 0.059 0.000 1.071 614 M CA 0.942 56.276 55.300 0.057 0.000 1.140 614 M CB -0.742 31.924 32.600 0.111 0.000 1.369 614 M HN 0.201 nan 8.290 nan 0.000 0.423 615 L N -0.269 120.988 121.223 0.057 0.000 2.131 615 L HA -0.199 4.140 4.340 -0.000 0.000 0.210 615 L C 2.356 179.241 176.870 0.026 0.000 1.092 615 L CA 0.584 55.450 54.840 0.043 0.000 0.759 615 L CB -0.549 41.541 42.059 0.051 0.000 0.903 615 L HN 0.199 nan 8.230 nan 0.000 0.435 616 I N -0.058 120.554 120.570 0.070 0.000 2.233 616 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 616 I C 2.507 178.683 176.117 0.098 0.000 1.093 616 I CA 1.394 62.776 61.300 0.138 0.000 1.380 616 I CB -0.871 37.211 38.000 0.136 0.000 1.067 616 I HN 0.261 nan 8.210 nan 0.000 0.413 617 K N 0.562 120.999 120.400 0.061 0.000 2.063 617 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 617 K C 2.106 178.721 176.600 0.025 0.000 1.048 617 K CA 1.403 57.718 56.287 0.046 0.000 0.928 617 K CB -0.169 32.357 32.500 0.043 0.000 0.713 617 K HN 0.097 nan 8.250 nan 0.000 0.442 618 L N 0.023 121.251 121.223 0.008 0.000 2.109 618 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 618 L C 1.980 178.781 176.870 -0.114 0.000 1.086 618 L CA 1.969 56.795 54.840 -0.022 0.000 0.760 618 L CB -0.785 41.280 42.059 0.010 0.000 0.910 618 L HN 0.192 nan 8.230 nan 0.000 0.437 619 G N -1.062 107.626 108.800 -0.186 0.000 2.408 619 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 619 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 619 G C 1.139 175.893 174.900 -0.242 0.000 1.150 619 G CA 0.773 45.586 45.100 -0.479 0.000 0.776 619 G HN 0.436 nan 8.290 nan 0.000 0.542 620 D N -0.470 119.949 120.400 0.030 0.000 2.348 620 D HA 0.006 4.646 4.640 -0.000 0.000 0.216 620 D C 2.239 178.563 176.300 0.040 0.000 0.970 620 D CA 0.285 54.356 54.000 0.119 0.000 0.889 620 D CB 0.077 40.951 40.800 0.123 0.000 0.912 620 D HN 0.322 nan 8.370 nan 0.000 0.524 621 R N 0.129 120.624 120.500 -0.008 0.000 2.156 621 R HA 0.143 4.483 4.340 -0.000 0.000 0.207 621 R C 2.123 178.406 176.300 -0.029 0.000 1.040 621 R CA 0.020 56.115 56.100 -0.008 0.000 1.013 621 R CB 0.074 30.372 30.300 -0.004 0.000 0.931 621 R HN 0.132 nan 8.270 nan 0.000 0.465 622 L N 1.078 122.241 121.223 -0.100 0.000 2.093 622 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 622 L C 2.444 179.295 176.870 -0.031 0.000 1.085 622 L CA 1.279 56.044 54.840 -0.126 0.000 0.755 622 L CB -0.344 41.519 42.059 -0.326 0.000 0.904 622 L HN 0.093 nan 8.230 nan 0.000 0.435 623 K N 0.769 121.150 120.400 -0.032 0.000 2.057 623 K HA -0.218 4.101 4.320 -0.000 0.000 0.206 623 K C 1.926 178.544 176.600 0.030 0.000 1.050 623 K CA 1.509 57.808 56.287 0.020 0.000 0.935 623 K CB -0.161 32.389 32.500 0.084 0.000 0.715 623 K HN 0.195 nan 8.250 nan 0.000 0.439 624 E N -0.387 119.832 120.200 0.032 0.000 2.268 624 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 624 E C 0.569 177.191 176.600 0.036 0.000 0.995 624 E CA 0.690 57.110 56.400 0.032 0.000 0.836 624 E CB 0.111 29.829 29.700 0.031 0.000 0.763 624 E HN 0.374 nan 8.360 nan 0.000 0.491 625 N N -1.186 117.547 118.700 0.055 0.000 2.184 625 N HA 0.066 4.805 4.740 -0.000 0.000 0.206 625 N C 0.615 176.166 175.510 0.068 0.000 1.151 625 N CA 0.744 53.845 53.050 0.085 0.000 0.878 625 N CB 1.739 40.306 38.487 0.133 0.000 1.014 625 N HN 0.243 nan 8.380 nan 0.000 0.512 626 G N 0.779 109.590 108.800 0.019 0.000 2.179 626 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 626 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 626 G C -0.279 174.517 174.900 -0.174 0.000 0.990 626 G CA -0.318 44.735 45.100 -0.079 0.000 0.646 626 G HN 0.473 nan 8.290 nan 0.000 0.517 627 H N 0.632 119.646 119.070 -0.094 0.000 2.799 627 H HA 0.413 4.969 4.556 -0.000 0.000 0.225 627 H C 1.631 176.849 175.328 -0.183 0.000 1.904 627 H CA 0.269 56.223 56.048 -0.157 0.000 1.344 627 H CB 0.430 30.036 29.762 -0.261 0.000 1.744 627 H HN 0.348 nan 8.280 nan 0.000 0.542 628 R N 0.871 121.337 120.500 -0.057 0.000 2.073 628 R HA -0.202 4.137 4.340 -0.000 0.000 0.234 628 R C 1.659 177.916 176.300 -0.072 0.000 1.134 628 R CA 1.561 57.633 56.100 -0.047 0.000 0.952 628 R CB 0.246 30.538 30.300 -0.014 0.000 0.850 628 R HN 0.387 nan 8.270 nan 0.000 0.433 629 Q N 0.803 120.565 119.800 -0.064 0.000 2.079 629 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 629 Q C 1.418 177.334 176.000 -0.140 0.000 0.974 629 Q CA 2.077 57.843 55.803 -0.062 0.000 0.840 629 Q CB -0.138 28.588 28.738 -0.020 0.000 0.898 629 Q HN 0.346 nan 8.270 nan 0.000 0.430 630 D N -0.975 119.286 120.400 -0.232 0.000 2.178 630 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 630 D C 1.897 177.820 176.300 -0.629 0.000 0.974 630 D CA 1.362 55.025 54.000 -0.561 0.000 0.841 630 D CB -0.310 39.931 40.800 -0.931 0.000 0.953 630 D HN 0.389 nan 8.370 nan 0.000 0.478 631 S N 0.443 115.871 115.700 -0.453 0.000 2.368 631 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 631 S C 2.205 176.474 174.600 -0.552 0.000 1.029 631 S CA 0.528 58.401 58.200 -0.544 0.000 0.988 631 S CB -0.697 62.280 63.200 -0.372 0.000 0.838 631 S HN 0.238 nan 8.310 nan 0.000 0.462 632 L N 1.276 122.362 121.223 -0.228 0.000 2.131 632 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 632 L C 2.912 179.755 176.870 -0.046 0.000 1.092 632 L CA 1.562 56.364 54.840 -0.063 0.000 0.759 632 L CB -1.509 40.479 42.059 -0.118 0.000 0.903 632 L HN 0.409 nan 8.230 nan 0.000 0.435 633 T N 0.485 114.971 114.554 -0.113 0.000 2.720 633 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 633 T C 1.962 176.639 174.700 -0.038 0.000 1.037 633 T CA 1.277 63.352 62.100 -0.042 0.000 1.144 633 T CB -0.182 68.658 68.868 -0.047 0.000 0.864 633 T HN 0.235 nan 8.240 nan 0.000 0.444 634 L N -0.886 120.231 121.223 -0.178 0.000 2.240 634 L HA 0.072 4.411 4.340 -0.000 0.000 0.211 634 L C 2.195 179.026 176.870 -0.065 0.000 1.106 634 L CA 0.996 55.747 54.840 -0.148 0.000 0.793 634 L CB -0.448 41.448 42.059 -0.272 0.000 0.927 634 L HN 0.345 nan 8.230 nan 0.000 0.446 635 Y N -0.873 119.417 120.300 -0.017 0.000 2.314 635 Y HA -0.238 4.312 4.550 -0.000 0.000 0.293 635 Y C 2.405 178.344 175.900 0.066 0.000 1.129 635 Y CA 0.268 58.370 58.100 0.003 0.000 1.201 635 Y CB 0.116 38.551 38.460 -0.041 0.000 0.999 635 Y HN 0.118 nan 8.280 nan 0.000 0.541 636 L N 0.319 121.701 121.223 0.265 0.000 2.093 636 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 636 L C 2.267 179.204 176.870 0.110 0.000 1.085 636 L CA 1.862 56.837 54.840 0.224 0.000 0.755 636 L CB -0.762 41.460 42.059 0.272 0.000 0.904 636 L HN 0.082 nan 8.230 nan 0.000 0.435 637 A N -0.890 121.987 122.820 0.095 0.000 2.067 637 A HA 0.247 4.567 4.320 -0.000 0.000 0.217 637 A C 2.117 179.738 177.584 0.062 0.000 1.156 637 A CA 1.024 53.102 52.037 0.068 0.000 0.683 637 A CB -0.698 18.340 19.000 0.064 0.000 0.808 637 A HN 0.499 nan 8.150 nan 0.000 0.455 638 A N -1.202 121.665 122.820 0.079 0.000 2.387 638 A HA 0.470 4.789 4.320 -0.000 0.000 0.234 638 A C 1.372 178.990 177.584 0.056 0.000 1.253 638 A CA 0.686 52.765 52.037 0.069 0.000 0.894 638 A CB -0.926 18.128 19.000 0.090 0.000 0.963 638 A HN 1.740 nan 8.150 nan 0.000 0.508 639 G N 0.094 108.923 108.800 0.049 0.000 2.363 639 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.286 639 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.286 639 G C 0.042 174.949 174.900 0.012 0.000 0.975 639 G CA 0.700 45.807 45.100 0.011 0.000 1.309 639 G HN 1.339 nan 8.290 nan 0.000 0.491 640 S N 1.076 116.798 115.700 0.036 0.000 2.721 640 S HA 0.489 4.959 4.470 -0.000 0.000 0.264 640 S C 1.277 175.878 174.600 0.002 0.000 1.161 640 S CA -0.819 57.389 58.200 0.013 0.000 1.113 640 S CB 0.532 63.741 63.200 0.016 0.000 1.079 640 S HN 0.309 nan 8.310 nan 0.000 0.479 641 L N 3.982 125.212 121.223 0.012 0.000 2.046 641 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 641 L C 1.753 178.651 176.870 0.047 0.000 1.077 641 L CA 2.011 56.891 54.840 0.066 0.000 0.747 641 L CB -1.544 40.573 42.059 0.097 0.000 0.896 641 L HN 0.658 nan 8.230 nan 0.000 0.432 642 D N -0.604 119.797 120.400 0.002 0.000 2.149 642 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 642 D C 2.151 178.379 176.300 -0.121 0.000 1.001 642 D CA 1.209 55.193 54.000 -0.027 0.000 0.849 642 D CB 0.023 40.797 40.800 -0.042 0.000 0.939 642 D HN 0.177 nan 8.370 nan 0.000 0.449 643 K N 0.343 120.573 120.400 -0.283 0.000 2.031 643 K HA 0.004 4.323 4.320 -0.000 0.000 0.205 643 K C 2.319 178.580 176.600 -0.565 0.000 1.049 643 K CA 0.450 56.399 56.287 -0.565 0.000 0.939 643 K CB -0.625 31.162 32.500 -1.189 0.000 0.717 643 K HN 0.160 nan 8.250 nan 0.000 0.438 644 V N 1.861 121.464 119.914 -0.519 0.000 2.407 644 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 644 V C 2.516 178.331 176.094 -0.465 0.000 1.055 644 V CA 1.960 63.904 62.300 -0.592 0.000 1.049 644 V CB -0.969 30.485 31.823 -0.616 0.000 0.662 644 V HN 0.253 nan 8.190 nan 0.000 0.455 645 A N -0.143 122.648 122.820 -0.048 0.000 1.930 645 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 645 A C 2.488 180.179 177.584 0.178 0.000 1.175 645 A CA 2.118 54.320 52.037 0.274 0.000 0.627 645 A CB -0.665 18.558 19.000 0.371 0.000 0.815 645 A HN 0.503 nan 8.150 nan 0.000 0.443 646 S N 0.019 115.728 115.700 0.015 0.000 2.382 646 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 646 S C 1.780 176.389 174.600 0.014 0.000 1.027 646 S CA 1.300 59.500 58.200 0.001 0.000 0.991 646 S CB -0.338 62.825 63.200 -0.062 0.000 0.823 646 S HN 0.478 nan 8.310 nan 0.000 0.469 647 I N 0.247 120.774 120.570 -0.072 0.000 2.226 647 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 647 I C 1.962 178.166 176.117 0.146 0.000 1.100 647 I CA 1.061 62.332 61.300 -0.048 0.000 1.374 647 I CB -1.352 36.519 38.000 -0.215 0.000 1.057 647 I HN 0.420 nan 8.210 nan 0.000 0.413 648 W N 0.771 122.165 121.300 0.157 0.000 2.518 648 W HA 0.064 4.724 4.660 -0.000 0.000 0.273 648 W C 2.424 179.108 176.519 0.276 0.000 1.247 648 W CA 0.190 57.696 57.345 0.268 0.000 1.288 648 W CB -1.009 28.702 29.460 0.418 0.000 1.107 648 W HN 0.127 nan 8.180 nan 0.000 0.586 649 L N 0.635 122.088 121.223 0.383 0.000 2.240 649 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 649 L C 2.479 179.420 176.870 0.118 0.000 1.106 649 L CA 1.516 56.432 54.840 0.126 0.000 0.793 649 L CB -0.711 41.361 42.059 0.022 0.000 0.927 649 L HN -0.104 nan 8.230 nan 0.000 0.446 650 S N -1.195 114.587 115.700 0.138 0.000 2.461 650 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 650 S C 1.481 176.158 174.600 0.128 0.000 1.005 650 S CA 0.397 58.660 58.200 0.106 0.000 0.942 650 S CB -0.147 63.099 63.200 0.077 0.000 0.776 650 S HN 0.467 nan 8.310 nan 0.000 0.514 651 E N -0.055 120.254 120.200 0.182 0.000 2.479 651 E HA 0.213 4.563 4.350 -0.000 0.000 0.193 651 E C 1.000 177.680 176.600 0.132 0.000 1.049 651 E CA -0.209 56.284 56.400 0.155 0.000 0.870 651 E CB -0.125 29.694 29.700 0.198 0.000 0.944 651 E HN 0.577 nan 8.360 nan 0.000 0.492 652 F N 2.591 122.538 119.950 -0.005 0.000 2.051 652 F HA -0.075 4.452 4.527 -0.000 0.000 0.296 652 F C -0.928 174.831 175.800 -0.068 0.000 1.122 652 F CA 1.235 59.183 58.000 -0.086 0.000 1.201 652 F CB -0.680 38.194 39.000 -0.211 0.000 0.978 652 F HN -0.005 nan 8.300 nan 0.000 0.472 653 P HA -0.106 nan 4.420 nan 0.000 0.222 653 P C 0.964 178.234 177.300 -0.050 0.000 1.147 653 P CA 1.552 64.671 63.100 0.032 0.000 0.790 653 P CB -0.044 31.715 31.700 0.098 0.000 0.780 654 D N -0.913 119.466 120.400 -0.036 0.000 2.123 654 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 654 D C 1.759 178.006 176.300 -0.088 0.000 0.976 654 D CA 0.911 54.886 54.000 -0.043 0.000 0.831 654 D CB -0.387 40.407 40.800 -0.010 0.000 0.974 654 D HN 0.068 nan 8.370 nan 0.000 0.469 655 L N 1.245 122.388 121.223 -0.133 0.000 2.291 655 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 655 L C 2.039 178.759 176.870 -0.249 0.000 1.120 655 L CA 1.284 56.020 54.840 -0.173 0.000 0.799 655 L CB -0.177 41.774 42.059 -0.179 0.000 0.925 655 L HN -0.036 nan 8.230 nan 0.000 0.446 656 E N -0.886 119.114 120.200 -0.333 0.000 2.112 656 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 656 E C 0.906 177.409 176.600 -0.163 0.000 0.979 656 E CA 0.969 57.176 56.400 -0.323 0.000 0.814 656 E CB 0.168 29.624 29.700 -0.406 0.000 0.762 656 E HN 0.431 nan 8.360 nan 0.000 0.460 657 D N 0.071 120.401 120.400 -0.117 0.000 2.349 657 D HA -0.009 4.631 4.640 -0.000 0.000 0.224 657 D C 0.974 177.238 176.300 -0.059 0.000 1.029 657 D CA 0.530 54.490 54.000 -0.066 0.000 0.879 657 D CB 0.235 41.009 40.800 -0.042 0.000 0.906 657 D HN 0.113 nan 8.370 nan 0.000 0.528 658 K N -0.500 119.855 120.400 -0.076 0.000 2.352 658 K HA 0.219 4.539 4.320 -0.000 0.000 0.194 658 K C 1.632 178.194 176.600 -0.062 0.000 1.038 658 K CA 0.041 56.291 56.287 -0.062 0.000 1.023 658 K CB 0.589 33.053 32.500 -0.061 0.000 0.840 658 K HN 0.085 nan 8.250 nan 0.000 0.519 659 L N 0.699 121.874 121.223 -0.080 0.000 2.341 659 L HA -0.029 4.311 4.340 -0.000 0.000 0.214 659 L C 2.185 179.023 176.870 -0.053 0.000 1.115 659 L CA 0.676 55.472 54.840 -0.072 0.000 0.820 659 L CB 0.011 42.012 42.059 -0.096 0.000 0.944 659 L HN -0.017 nan 8.230 nan 0.000 0.452 660 K N 0.874 121.245 120.400 -0.048 0.000 2.148 660 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 660 K C 1.835 178.421 176.600 -0.023 0.000 1.050 660 K CA 1.428 57.697 56.287 -0.029 0.000 0.942 660 K CB 0.088 32.574 32.500 -0.024 0.000 0.724 660 K HN 0.093 nan 8.250 nan 0.000 0.446 661 K N -0.109 120.274 120.400 -0.027 0.000 2.365 661 K HA -0.035 4.285 4.320 -0.000 0.000 0.197 661 K C 0.442 177.029 176.600 -0.022 0.000 1.042 661 K CA 0.825 57.099 56.287 -0.022 0.000 0.987 661 K CB 0.166 32.652 32.500 -0.022 0.000 0.779 661 K HN 0.095 nan 8.250 nan 0.000 0.484 662 D N 1.373 121.757 120.400 -0.027 0.000 2.676 662 D HA -0.003 4.637 4.640 -0.000 0.000 0.239 662 D C -0.814 175.473 176.300 -0.021 0.000 1.213 662 D CA -0.031 53.954 54.000 -0.026 0.000 0.835 662 D CB -0.654 40.125 40.800 -0.034 0.000 1.009 662 D HN -0.011 nan 8.370 nan 0.000 0.479 663 N N 1.157 119.848 118.700 -0.016 0.000 2.671 663 N HA -0.228 4.512 4.740 -0.000 0.000 0.261 663 N C -0.931 174.573 175.510 -0.010 0.000 1.053 663 N CA 0.803 53.847 53.050 -0.011 0.000 0.732 663 N CB -0.758 37.723 38.487 -0.009 0.000 0.887 663 N HN 0.485 nan 8.380 nan 0.000 0.546 664 K N -0.554 119.840 120.400 -0.010 0.000 2.498 664 K HA 0.381 4.701 4.320 -0.000 0.000 0.254 664 K C 0.132 176.734 176.600 0.004 0.000 0.933 664 K CA -0.773 55.510 56.287 -0.007 0.000 0.806 664 K CB 1.655 34.142 32.500 -0.022 0.000 1.301 664 K HN 0.219 nan 8.250 nan 0.000 0.432 665 T N -0.656 113.911 114.554 0.022 0.000 2.856 665 T HA 0.105 4.455 4.350 -0.000 0.000 0.306 665 T C 1.700 176.430 174.700 0.050 0.000 1.062 665 T CA -0.670 61.455 62.100 0.042 0.000 1.083 665 T CB 0.402 69.312 68.868 0.070 0.000 0.984 665 T HN 0.378 nan 8.240 nan 0.000 0.542 666 I N 0.620 121.226 120.570 0.059 0.000 2.185 666 I HA -0.190 3.979 4.170 -0.000 0.000 0.246 666 I C 2.081 178.265 176.117 0.112 0.000 1.088 666 I CA 2.005 63.345 61.300 0.067 0.000 1.347 666 I CB -1.138 36.895 38.000 0.055 0.000 1.041 666 I HN 0.828 nan 8.210 nan 0.000 0.415 667 Y N 1.766 122.079 120.300 0.020 0.000 2.184 667 Y HA -0.173 4.376 4.550 -0.000 0.000 0.290 667 Y C 2.562 178.505 175.900 0.071 0.000 1.129 667 Y CA 1.644 59.770 58.100 0.043 0.000 1.144 667 Y CB -0.360 38.109 38.460 0.015 0.000 0.995 667 Y HN 0.201 nan 8.280 nan 0.000 0.513 668 E N 0.040 120.206 120.200 -0.056 0.000 2.130 668 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 668 E C 2.293 178.806 176.600 -0.145 0.000 0.998 668 E CA 1.066 57.385 56.400 -0.136 0.000 0.806 668 E CB -0.298 29.390 29.700 -0.021 0.000 0.738 668 E HN 0.590 nan 8.360 nan 0.000 0.459 669 A N 0.672 123.445 122.820 -0.079 0.000 1.873 669 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 669 A C 1.938 179.465 177.584 -0.095 0.000 1.186 669 A CA 1.965 53.955 52.037 -0.078 0.000 0.616 669 A CB -0.746 18.231 19.000 -0.039 0.000 0.823 669 A HN 0.352 nan 8.150 nan 0.000 0.442 670 H N -0.622 118.354 119.070 -0.156 0.000 2.357 670 H HA -0.063 4.493 4.556 -0.000 0.000 0.301 670 H C 2.422 177.647 175.328 -0.172 0.000 1.082 670 H CA 1.964 57.940 56.048 -0.120 0.000 1.342 670 H CB -0.121 29.611 29.762 -0.050 0.000 1.389 670 H HN 0.413 nan 8.280 nan 0.000 0.511 671 S N -0.679 114.837 115.700 -0.306 0.000 2.368 671 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 671 S C 2.134 176.608 174.600 -0.210 0.000 1.030 671 S CA 1.662 59.642 58.200 -0.365 0.000 0.999 671 S CB -0.253 62.537 63.200 -0.682 0.000 0.844 671 S HN 0.538 nan 8.310 nan 0.000 0.459 672 E N 0.279 120.364 120.200 -0.192 0.000 2.112 672 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 672 E C 2.252 178.774 176.600 -0.131 0.000 0.979 672 E CA 0.960 57.281 56.400 -0.131 0.000 0.814 672 E CB -0.813 28.817 29.700 -0.116 0.000 0.762 672 E HN 0.549 nan 8.360 nan 0.000 0.460 673 C N -0.107 119.082 119.300 -0.186 0.000 2.435 673 C HA 0.042 4.502 4.460 -0.000 0.000 0.279 673 C C 2.460 177.391 174.990 -0.099 0.000 1.321 673 C CA 0.412 59.285 59.018 -0.243 0.000 1.752 673 C CB -1.129 26.333 27.740 -0.462 0.000 1.959 673 C HN 0.443 nan 8.230 nan 0.000 0.500 674 L N 0.102 121.284 121.223 -0.068 0.000 1.988 674 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 674 L C 2.828 179.704 176.870 0.010 0.000 1.071 674 L CA 2.181 57.048 54.840 0.045 0.000 0.744 674 L CB -1.066 40.981 42.059 -0.020 0.000 0.893 674 L HN 0.309 nan 8.230 nan 0.000 0.433 675 T N -0.947 113.611 114.554 0.007 0.000 2.665 675 T HA -0.267 4.082 4.350 -0.000 0.000 0.268 675 T C 1.763 176.407 174.700 -0.093 0.000 1.035 675 T CA 1.637 63.732 62.100 -0.009 0.000 1.151 675 T CB -0.244 68.649 68.868 0.041 0.000 0.862 675 T HN 0.320 nan 8.240 nan 0.000 0.438 676 E N 0.519 120.681 120.200 -0.063 0.000 2.031 676 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 676 E C 2.063 178.608 176.600 -0.091 0.000 0.994 676 E CA 1.156 57.508 56.400 -0.080 0.000 0.800 676 E CB -0.379 29.271 29.700 -0.084 0.000 0.752 676 E HN 0.520 nan 8.360 nan 0.000 0.447 677 F N 1.617 121.468 119.950 -0.164 0.000 2.065 677 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 677 F C 2.247 177.963 175.800 -0.140 0.000 1.112 677 F CA 1.475 59.394 58.000 -0.135 0.000 1.212 677 F CB -0.298 38.734 39.000 0.052 0.000 0.975 677 F HN 0.005 nan 8.300 nan 0.000 0.476 678 I N 0.894 121.322 120.570 -0.236 0.000 2.127 678 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 678 I C 2.383 178.316 176.117 -0.306 0.000 1.075 678 I CA 1.761 62.762 61.300 -0.497 0.000 1.334 678 I CB -1.484 35.845 38.000 -1.119 0.000 1.040 678 I HN 0.329 nan 8.210 nan 0.000 0.405 679 E N 0.080 120.126 120.200 -0.256 0.000 2.070 679 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 679 E C 2.400 178.949 176.600 -0.086 0.000 1.004 679 E CA 1.292 57.621 56.400 -0.118 0.000 0.805 679 E CB -0.157 29.489 29.700 -0.090 0.000 0.744 679 E HN 0.323 nan 8.360 nan 0.000 0.451 680 R N 0.011 120.402 120.500 -0.181 0.000 2.073 680 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 680 R C 2.290 178.517 176.300 -0.121 0.000 1.134 680 R CA 1.379 57.342 56.100 -0.230 0.000 0.952 680 R CB -0.372 29.627 30.300 -0.501 0.000 0.850 680 R HN 0.191 nan 8.270 nan 0.000 0.433 681 F N 1.174 120.925 119.950 -0.332 0.000 2.202 681 F HA -0.195 4.332 4.527 -0.000 0.000 0.301 681 F C 1.926 177.818 175.800 0.153 0.000 1.082 681 F CA 1.942 59.926 58.000 -0.027 0.000 1.313 681 F CB -0.110 38.730 39.000 -0.267 0.000 1.024 681 F HN -0.012 nan 8.300 nan 0.000 0.495 682 T N -0.491 114.162 114.554 0.165 0.000 2.896 682 T HA -0.075 4.275 4.350 -0.000 0.000 0.263 682 T C 2.126 176.841 174.700 0.025 0.000 1.050 682 T CA 1.255 63.420 62.100 0.108 0.000 1.140 682 T CB -0.504 68.471 68.868 0.178 0.000 0.877 682 T HN 0.116 nan 8.240 nan 0.000 0.457 683 V N 1.183 121.145 119.914 0.081 0.000 2.358 683 V HA -0.086 4.033 4.120 -0.000 0.000 0.246 683 V C 2.014 178.267 176.094 0.264 0.000 1.047 683 V CA 1.434 63.819 62.300 0.143 0.000 1.035 683 V CB -0.724 31.205 31.823 0.177 0.000 0.658 683 V HN 0.431 nan 8.190 nan 0.000 0.452 684 F N 0.718 120.743 119.950 0.125 0.000 2.325 684 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 684 F C 2.587 178.400 175.800 0.022 0.000 1.090 684 F CA 1.354 59.462 58.000 0.180 0.000 1.392 684 F CB -0.255 38.901 39.000 0.261 0.000 1.053 684 F HN 0.084 nan 8.300 nan 0.000 0.521 685 S N 0.119 115.690 115.700 -0.215 0.000 2.419 685 S HA -0.248 4.222 4.470 -0.000 0.000 0.233 685 S C 1.942 176.349 174.600 -0.321 0.000 1.016 685 S CA 1.665 59.644 58.200 -0.368 0.000 0.974 685 S CB -0.671 62.327 63.200 -0.338 0.000 0.786 685 S HN 0.622 nan 8.310 nan 0.000 0.492 686 N N -0.179 118.332 118.700 -0.316 0.000 2.270 686 N HA 0.059 4.799 4.740 -0.000 0.000 0.181 686 N C 0.835 176.020 175.510 -0.542 0.000 1.016 686 N CA 1.181 53.956 53.050 -0.458 0.000 0.870 686 N CB -0.239 37.874 38.487 -0.622 0.000 0.979 686 N HN 0.457 nan 8.380 nan 0.000 0.431 687 F N -0.297 119.507 119.950 -0.245 0.000 2.732 687 F HA 0.376 4.903 4.527 -0.000 0.000 0.303 687 F C 0.584 176.222 175.800 -0.271 0.000 1.110 687 F CA -0.133 57.737 58.000 -0.215 0.000 1.355 687 F CB 0.307 39.208 39.000 -0.165 0.000 1.081 687 F HN -0.009 nan 8.300 nan 0.000 0.565 688 I N 0.037 120.470 120.570 -0.230 0.000 2.846 688 I HA 0.344 4.513 4.170 -0.000 0.000 0.307 688 I C -0.992 175.028 176.117 -0.162 0.000 1.053 688 I CA -0.944 60.214 61.300 -0.237 0.000 1.050 688 I CB 1.523 39.267 38.000 -0.428 0.000 1.239 688 I HN -0.149 nan 8.210 nan 0.000 0.439 689 N N 5.156 123.792 118.700 -0.107 0.000 2.546 689 N HA 0.611 5.351 4.740 -0.000 0.000 0.238 689 N C -0.416 175.056 175.510 -0.063 0.000 0.984 689 N CA -0.296 52.709 53.050 -0.075 0.000 0.935 689 N CB 1.523 39.982 38.487 -0.046 0.000 1.122 689 N HN 0.909 nan 8.380 nan 0.000 0.510 695 N N -0.509 118.169 118.700 -0.036 0.000 2.238 695 N HA 0.085 4.825 4.740 -0.000 0.000 0.235 695 N C 0.234 175.722 175.510 -0.037 0.000 1.209 695 N CA -0.444 52.583 53.050 -0.039 0.000 0.879 695 N CB 0.417 38.887 38.487 -0.027 0.000 1.136 695 N HN 0.224 nan 8.380 nan 0.000 0.517 696 N N 1.867 120.544 118.700 -0.039 0.000 2.416 696 N HA -0.019 4.721 4.740 -0.000 0.000 0.265 696 N C 0.272 175.756 175.510 -0.043 0.000 1.195 696 N CA 0.342 53.373 53.050 -0.033 0.000 0.943 696 N CB 0.762 39.239 38.487 -0.017 0.000 1.115 696 N HN 0.349 nan 8.380 nan 0.000 0.481 697 E N 2.243 122.422 120.200 -0.035 0.000 2.209 697 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 697 E C 1.281 177.858 176.600 -0.040 0.000 0.993 697 E CA 1.004 57.384 56.400 -0.033 0.000 0.819 697 E CB 0.202 29.887 29.700 -0.024 0.000 0.745 697 E HN 0.686 nan 8.360 nan 0.000 0.477 698 Q N 0.239 120.010 119.800 -0.047 0.000 2.137 698 Q HA -0.118 4.222 4.340 -0.000 0.000 0.198 698 Q C 2.200 178.150 176.000 -0.083 0.000 0.960 698 Q CA 0.494 56.252 55.803 -0.074 0.000 0.847 698 Q CB 0.116 28.805 28.738 -0.082 0.000 0.915 698 Q HN 0.218 nan 8.270 nan 0.000 0.448 699 L N 0.698 121.890 121.223 -0.052 0.000 2.056 699 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 699 L C 1.957 178.815 176.870 -0.020 0.000 1.078 699 L CA 1.378 56.200 54.840 -0.031 0.000 0.749 699 L CB -0.382 41.630 42.059 -0.078 0.000 0.901 699 L HN 0.221 nan 8.230 nan 0.000 0.433 700 I N 0.140 120.667 120.570 -0.073 0.000 2.286 700 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 700 I C 2.669 178.823 176.117 0.061 0.000 1.115 700 I CA 1.408 62.679 61.300 -0.047 0.000 1.392 700 I CB -2.080 35.888 38.000 -0.053 0.000 1.065 700 I HN 0.362 nan 8.210 nan 0.000 0.418 701 A N 0.901 123.734 122.820 0.023 0.000 1.898 701 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 701 A C 2.323 179.927 177.584 0.034 0.000 1.181 701 A CA 1.236 53.286 52.037 0.022 0.000 0.620 701 A CB -0.314 18.672 19.000 -0.023 0.000 0.819 701 A HN 0.210 nan 8.150 nan 0.000 0.442 702 K N -0.877 119.519 120.400 -0.007 0.000 2.057 702 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 702 K C 1.654 178.324 176.600 0.117 0.000 1.049 702 K CA 1.071 57.323 56.287 -0.059 0.000 0.931 702 K CB -0.738 31.603 32.500 -0.266 0.000 0.714 702 K HN 0.471 nan 8.250 nan 0.000 0.440 703 F N 1.697 121.653 119.950 0.011 0.000 2.091 703 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 703 F C 2.401 178.287 175.800 0.144 0.000 1.103 703 F CA 1.202 59.263 58.000 0.102 0.000 1.228 703 F CB -0.726 38.344 39.000 0.117 0.000 0.984 703 F HN -0.074 nan 8.300 nan 0.000 0.477 704 L N -0.374 121.019 121.223 0.283 0.000 2.012 704 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 704 L C 2.345 179.296 176.870 0.135 0.000 1.073 704 L CA 1.611 56.560 54.840 0.181 0.000 0.748 704 L CB -0.643 41.492 42.059 0.126 0.000 0.891 704 L HN 0.180 nan 8.230 nan 0.000 0.431 705 E N -0.713 119.562 120.200 0.125 0.000 2.097 705 E HA -0.291 4.059 4.350 -0.000 0.000 0.196 705 E C 1.959 178.635 176.600 0.127 0.000 1.000 705 E CA 1.617 58.093 56.400 0.127 0.000 0.804 705 E CB -0.192 29.583 29.700 0.126 0.000 0.740 705 E HN 0.416 nan 8.360 nan 0.000 0.454 706 F N 1.010 120.928 119.950 -0.055 0.000 2.325 706 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 706 F C 1.799 177.522 175.800 -0.128 0.000 1.090 706 F CA 0.606 58.521 58.000 -0.142 0.000 1.392 706 F CB 0.179 38.999 39.000 -0.300 0.000 1.053 706 F HN -0.067 nan 8.300 nan 0.000 0.521 707 I N 0.729 121.276 120.570 -0.038 0.000 2.226 707 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 707 I C 1.806 177.864 176.117 -0.098 0.000 1.100 707 I CA 1.159 62.423 61.300 -0.059 0.000 1.374 707 I CB -1.570 36.489 38.000 0.098 0.000 1.057 707 I HN 0.197 nan 8.210 nan 0.000 0.413 708 N N 0.952 119.628 118.700 -0.040 0.000 2.309 708 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 708 N C 2.012 177.479 175.510 -0.072 0.000 1.018 708 N CA 0.884 53.921 53.050 -0.022 0.000 0.876 708 N CB -0.272 38.231 38.487 0.026 0.000 0.972 708 N HN 0.364 nan 8.380 nan 0.000 0.434 709 L N 0.330 121.466 121.223 -0.145 0.000 2.072 709 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 709 L C 1.998 178.688 176.870 -0.299 0.000 1.079 709 L CA 1.076 55.812 54.840 -0.174 0.000 0.752 709 L CB -0.693 41.258 42.059 -0.181 0.000 0.906 709 L HN 0.138 nan 8.230 nan 0.000 0.436 710 T N -1.009 113.237 114.554 -0.513 0.000 2.777 710 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 710 T C 1.909 176.423 174.700 -0.310 0.000 1.040 710 T CA 1.830 63.637 62.100 -0.488 0.000 1.141 710 T CB -0.346 68.131 68.868 -0.653 0.000 0.868 710 T HN 0.516 nan 8.240 nan 0.000 0.444 711 T N 1.346 115.766 114.554 -0.225 0.000 2.833 711 T HA -0.110 4.239 4.350 -0.000 0.000 0.269 711 T C 2.199 176.765 174.700 -0.223 0.000 1.054 711 T CA 1.433 63.419 62.100 -0.190 0.000 1.135 711 T CB -0.615 68.288 68.868 0.059 0.000 0.869 711 T HN 0.473 nan 8.240 nan 0.000 0.466 712 S N 1.821 117.435 115.700 -0.142 0.000 2.561 712 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 712 S C 2.035 176.558 174.600 -0.128 0.000 0.977 712 S CA 0.894 59.034 58.200 -0.101 0.000 0.926 712 S CB -1.026 62.143 63.200 -0.052 0.000 0.769 712 S HN 0.787 nan 8.310 nan 0.000 0.533 713 T N -3.472 110.972 114.554 -0.183 0.000 3.067 713 T HA 0.479 4.829 4.350 -0.000 0.000 0.257 713 T C 1.683 176.249 174.700 -0.224 0.000 1.105 713 T CA 0.865 62.865 62.100 -0.167 0.000 1.104 713 T CB -0.207 68.567 68.868 -0.156 0.000 0.925 713 T HN 1.137 nan 8.240 nan 0.000 0.498 714 G N 1.562 110.132 108.800 -0.384 0.000 2.213 714 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.226 714 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.226 714 G C 0.116 174.571 174.900 -0.742 0.000 0.992 714 G CA -0.097 44.669 45.100 -0.556 0.000 0.632 714 G HN 0.677 nan 8.290 nan 0.000 0.511 715 N N 1.078 119.478 118.700 -0.500 0.000 2.739 715 N HA 0.459 5.199 4.740 -0.000 0.000 0.266 715 N C 1.114 176.465 175.510 -0.265 0.000 1.168 715 N CA -0.614 52.255 53.050 -0.301 0.000 1.055 715 N CB -0.669 37.722 38.487 -0.159 0.000 1.393 715 N HN 0.289 nan 8.380 nan 0.000 0.514 716 F N 0.452 120.406 119.950 0.007 0.000 2.259 716 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 716 F C 2.166 177.992 175.800 0.042 0.000 1.088 716 F CA 0.411 58.422 58.000 0.018 0.000 1.358 716 F CB 0.170 39.180 39.000 0.017 0.000 1.040 716 F HN 0.428 nan 8.300 nan 0.000 0.505 717 E N 0.743 121.063 120.200 0.199 0.000 2.038 717 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 717 E C 2.129 178.822 176.600 0.155 0.000 1.000 717 E CA 1.240 57.730 56.400 0.151 0.000 0.803 717 E CB -0.222 29.543 29.700 0.109 0.000 0.750 717 E HN 0.290 nan 8.360 nan 0.000 0.448 718 L N 0.299 121.611 121.223 0.148 0.000 2.141 718 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 718 L C 2.075 179.138 176.870 0.322 0.000 1.094 718 L CA 1.925 56.901 54.840 0.227 0.000 0.763 718 L CB -0.449 41.718 42.059 0.180 0.000 0.908 718 L HN 0.154 nan 8.230 nan 0.000 0.437 719 A N -1.638 121.303 122.820 0.203 0.000 1.898 719 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 719 A C 2.230 179.974 177.584 0.267 0.000 1.181 719 A CA 2.023 54.184 52.037 0.206 0.000 0.620 719 A CB -1.081 17.991 19.000 0.121 0.000 0.819 719 A HN 0.479 nan 8.150 nan 0.000 0.442 720 T N -0.342 114.345 114.554 0.222 0.000 2.746 720 T HA -0.150 4.199 4.350 -0.000 0.000 0.267 720 T C 1.848 176.656 174.700 0.179 0.000 1.039 720 T CA 1.729 63.936 62.100 0.178 0.000 1.142 720 T CB -0.234 68.715 68.868 0.136 0.000 0.866 720 T HN 0.605 nan 8.240 nan 0.000 0.444 721 E N 0.330 120.642 120.200 0.187 0.000 2.160 721 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 721 E C 1.485 178.140 176.600 0.091 0.000 0.991 721 E CA 1.080 57.546 56.400 0.110 0.000 0.810 721 E CB -0.338 29.409 29.700 0.077 0.000 0.742 721 E HN 0.566 nan 8.360 nan 0.000 0.466 722 F N -0.704 119.364 119.950 0.198 0.000 2.512 722 F HA 0.115 4.642 4.527 -0.000 0.000 0.296 722 F C 1.674 177.651 175.800 0.295 0.000 1.110 722 F CA 0.355 58.531 58.000 0.293 0.000 1.446 722 F CB 0.167 39.355 39.000 0.314 0.000 1.092 722 F HN 0.016 nan 8.300 nan 0.000 0.554 723 L N -0.374 121.061 121.223 0.353 0.000 2.131 723 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 723 L C 1.988 178.952 176.870 0.157 0.000 1.087 723 L CA 0.727 55.711 54.840 0.240 0.000 0.767 723 L CB -0.526 41.642 42.059 0.182 0.000 0.917 723 L HN 0.075 nan 8.230 nan 0.000 0.441 724 N N -0.460 118.316 118.700 0.125 0.000 2.188 724 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 724 N C 1.938 177.477 175.510 0.049 0.000 1.018 724 N CA 1.391 54.483 53.050 0.069 0.000 0.858 724 N CB -0.310 38.206 38.487 0.048 0.000 0.989 724 N HN 0.183 nan 8.380 nan 0.000 0.426 725 S N 0.961 116.699 115.700 0.063 0.000 2.419 725 S HA -0.025 4.445 4.470 -0.000 0.000 0.235 725 S C 1.026 175.618 174.600 -0.013 0.000 1.019 725 S CA 0.538 58.756 58.200 0.030 0.000 0.982 725 S CB -0.165 63.082 63.200 0.078 0.000 0.789 725 S HN 0.234 nan 8.310 nan 0.000 0.490 726 L N 1.974 123.200 121.223 0.004 0.000 2.395 726 L HA 0.349 4.689 4.340 -0.000 0.000 0.269 726 L C -2.494 174.367 176.870 -0.015 0.000 1.133 726 L CA -2.326 52.488 54.840 -0.043 0.000 0.812 726 L CB -0.274 41.781 42.059 -0.007 0.000 1.125 726 L HN -0.121 nan 8.230 nan 0.000 0.452 727 P HA 0.021 nan 4.420 nan 0.000 0.268 727 P C -0.259 177.041 177.300 -0.001 0.000 1.205 727 P CA -0.263 62.829 63.100 -0.014 0.000 0.771 727 P CB 0.646 32.333 31.700 -0.021 0.000 0.858 728 S N 0.161 115.864 115.700 0.004 0.000 2.704 728 S HA 0.139 4.609 4.470 -0.000 0.000 0.241 728 S C 0.385 174.989 174.600 0.007 0.000 1.264 728 S CA -0.295 57.911 58.200 0.011 0.000 1.236 728 S CB -0.642 62.566 63.200 0.014 0.000 0.928 728 S HN 0.257 nan 8.310 nan 0.000 0.492 729 D N 1.596 121.997 120.400 0.003 0.000 2.262 729 D HA 0.017 4.657 4.640 -0.000 0.000 0.212 729 D C 0.622 176.924 176.300 0.004 0.000 0.964 729 D CA 0.288 54.288 54.000 0.002 0.000 0.875 729 D CB -0.210 40.589 40.800 -0.003 0.000 0.996 729 D HN 0.587 nan 8.370 nan 0.000 0.497 730 N N 1.875 120.578 118.700 0.006 0.000 2.518 730 N HA -0.050 4.690 4.740 -0.000 0.000 0.266 730 N C 1.250 176.769 175.510 0.013 0.000 1.196 730 N CA 0.020 53.075 53.050 0.009 0.000 0.947 730 N CB 1.442 39.936 38.487 0.011 0.000 1.098 730 N HN 0.103 nan 8.380 nan 0.000 0.450 731 E N 2.786 122.993 120.200 0.012 0.000 2.107 731 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 731 E C 0.831 177.443 176.600 0.019 0.000 0.982 731 E CA 1.098 57.507 56.400 0.013 0.000 0.809 731 E CB -0.114 29.593 29.700 0.010 0.000 0.756 731 E HN 0.676 nan 8.360 nan 0.000 0.459 732 E N 1.002 121.215 120.200 0.022 0.000 2.072 732 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 732 E C 2.315 178.939 176.600 0.039 0.000 0.985 732 E CA 1.340 57.757 56.400 0.029 0.000 0.801 732 E CB 0.052 29.770 29.700 0.030 0.000 0.750 732 E HN 0.129 nan 8.360 nan 0.000 0.452 733 V N 1.838 121.776 119.914 0.041 0.000 2.343 733 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 733 V C 2.406 178.528 176.094 0.046 0.000 1.051 733 V CA 1.781 64.113 62.300 0.053 0.000 1.036 733 V CB -0.474 31.379 31.823 0.049 0.000 0.654 733 V HN 0.215 nan 8.190 nan 0.000 0.451 734 K N 0.064 120.484 120.400 0.033 0.000 2.032 734 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 734 K C 2.136 178.752 176.600 0.026 0.000 1.048 734 K CA 2.123 58.425 56.287 0.027 0.000 0.927 734 K CB -0.297 32.214 32.500 0.018 0.000 0.712 734 K HN 0.536 nan 8.250 nan 0.000 0.441 735 T N 1.332 115.901 114.554 0.025 0.000 2.821 735 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 735 T C 1.556 176.272 174.700 0.028 0.000 1.046 735 T CA 0.962 63.075 62.100 0.022 0.000 1.139 735 T CB -0.079 68.801 68.868 0.020 0.000 0.871 735 T HN 0.260 nan 8.240 nan 0.000 0.454 736 E N 1.329 121.553 120.200 0.040 0.000 2.150 736 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 736 E C 2.203 178.838 176.600 0.058 0.000 0.985 736 E CA 0.784 57.216 56.400 0.053 0.000 0.814 736 E CB -0.088 29.654 29.700 0.070 0.000 0.752 736 E HN 0.490 nan 8.360 nan 0.000 0.466 737 K N 0.501 120.933 120.400 0.055 0.000 2.026 737 K HA -0.078 4.241 4.320 -0.000 0.000 0.208 737 K C 2.153 178.770 176.600 0.028 0.000 1.048 737 K CA 1.234 57.552 56.287 0.051 0.000 0.929 737 K CB -0.131 32.397 32.500 0.047 0.000 0.713 737 K HN 0.019 nan 8.250 nan 0.000 0.439 738 A N 1.652 124.483 122.820 0.018 0.000 1.933 738 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 738 A C 2.105 179.683 177.584 -0.011 0.000 1.175 738 A CA 1.405 53.443 52.037 0.002 0.000 0.628 738 A CB -0.460 18.542 19.000 0.003 0.000 0.814 738 A HN 0.251 nan 8.150 nan 0.000 0.444 739 R N -0.183 120.316 120.500 -0.002 0.000 2.070 739 R HA -0.112 4.227 4.340 -0.000 0.000 0.232 739 R C 1.906 178.174 176.300 -0.053 0.000 1.138 739 R CA 2.105 58.197 56.100 -0.015 0.000 0.936 739 R CB -0.542 29.765 30.300 0.012 0.000 0.839 739 R HN 0.272 nan 8.270 nan 0.000 0.429 740 V N 1.586 121.482 119.914 -0.029 0.000 2.407 740 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 740 V C 2.398 178.404 176.094 -0.147 0.000 1.055 740 V CA 1.358 63.609 62.300 -0.082 0.000 1.049 740 V CB -0.594 31.267 31.823 0.064 0.000 0.662 740 V HN 0.296 nan 8.190 nan 0.000 0.455 741 L N -0.238 120.943 121.223 -0.070 0.000 1.990 741 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 741 L C 2.124 178.935 176.870 -0.099 0.000 1.072 741 L CA 2.224 57.027 54.840 -0.062 0.000 0.755 741 L CB -0.463 41.579 42.059 -0.028 0.000 0.889 741 L HN 0.209 nan 8.230 nan 0.000 0.432 742 I N -1.162 119.349 120.570 -0.099 0.000 2.617 742 I HA -0.097 4.072 4.170 -0.000 0.000 0.256 742 I C 2.418 178.438 176.117 -0.163 0.000 1.167 742 I CA 1.021 62.260 61.300 -0.102 0.000 1.469 742 I CB -0.690 37.270 38.000 -0.067 0.000 1.098 742 I HN 0.229 nan 8.210 nan 0.000 0.436 743 A N 0.426 123.096 122.820 -0.250 0.000 1.877 743 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 743 A C 2.536 179.779 177.584 -0.568 0.000 1.186 743 A CA 2.267 54.062 52.037 -0.402 0.000 0.620 743 A CB -0.967 17.716 19.000 -0.528 0.000 0.822 743 A HN 0.487 nan 8.150 nan 0.000 0.443 744 S N -0.403 114.911 115.700 -0.643 0.000 2.371 744 S HA 0.242 4.712 4.470 -0.000 0.000 0.224 744 S C 1.375 175.870 174.600 -0.175 0.000 1.029 744 S CA 0.614 58.542 58.200 -0.454 0.000 0.978 744 S CB -1.074 61.959 63.200 -0.279 0.000 0.833 744 S HN 0.752 nan 8.310 nan 0.000 0.466 745 G N 0.000 108.716 108.800 -0.140 0.000 5.446 745 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 745 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 745 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 745 G HN 0.000 nan 8.290 nan 0.000 0.925