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_H 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 0.000 176.324 176.519 -0.325 0.000 1.175 376 W CA 0.000 57.121 57.345 -0.374 0.000 1.226 376 W CB 0.000 29.068 29.460 -0.654 0.000 1.126 377 Y N 1.207 121.728 120.300 0.368 0.000 2.374 377 Y HA 0.500 5.050 4.550 -0.000 0.000 0.322 377 Y C 0.990 176.964 175.900 0.124 0.000 1.275 377 Y CA -0.032 58.196 58.100 0.212 0.000 1.307 377 Y CB 0.539 39.086 38.460 0.145 0.000 1.282 377 Y HN 0.333 nan 8.280 nan 0.000 0.509 378 G N 1.920 110.875 108.800 0.258 0.000 2.547 378 G HA2 -0.078 3.882 3.960 0.000 0.000 0.226 378 G HA3 -0.078 3.882 3.960 0.000 0.000 0.226 378 G C -0.901 174.060 174.900 0.103 0.000 0.871 378 G CA -0.279 44.911 45.100 0.151 0.000 1.142 378 G HN 0.595 nan 8.290 nan 0.000 0.362 379 E N 1.816 122.063 120.200 0.077 0.000 2.290 379 E HA 0.595 4.945 4.350 0.000 0.000 0.274 379 E C -2.276 174.345 176.600 0.035 0.000 0.889 379 E CA -1.984 54.445 56.400 0.048 0.000 0.760 379 E CB 1.583 31.303 29.700 0.033 0.000 1.206 379 E HN 0.153 nan 8.360 nan 0.000 0.419 380 P HA 0.015 nan 4.420 nan 0.000 0.231 380 P C -1.213 176.094 177.300 0.012 0.000 1.210 380 P CA 0.378 63.489 63.100 0.017 0.000 1.332 380 P CB 0.020 31.727 31.700 0.012 0.000 1.594 381 S N 2.925 118.635 115.700 0.016 0.000 2.482 381 S HA 0.531 5.001 4.470 0.000 0.000 0.303 381 S C -1.703 172.902 174.600 0.009 0.000 1.091 381 S CA -1.803 56.404 58.200 0.011 0.000 1.057 381 S CB 1.147 64.357 63.200 0.017 0.000 1.031 381 S HN 0.019 nan 8.310 nan 0.000 0.485 382 P HA 0.181 nan 4.420 nan 0.000 0.229 382 P C 0.364 177.664 177.300 0.000 0.000 1.160 382 P CA 0.791 63.886 63.100 -0.009 0.000 0.777 382 P CB -0.191 31.493 31.700 -0.027 0.000 0.814 383 A N -0.617 122.207 122.820 0.007 0.000 2.261 383 A HA -0.067 4.253 4.320 0.000 0.000 0.282 383 A C 0.773 178.384 177.584 0.044 0.000 1.403 383 A CA 0.390 52.445 52.037 0.031 0.000 0.753 383 A CB -2.001 17.045 19.000 0.078 0.000 1.125 383 A HN 0.426 nan 8.150 nan 0.000 0.358 384 A N 1.129 123.923 122.820 -0.043 0.000 2.450 384 A HA 0.554 4.874 4.320 0.000 0.000 0.255 384 A C 0.079 177.578 177.584 -0.142 0.000 1.096 384 A CA 0.224 52.206 52.037 -0.091 0.000 0.778 384 A CB 0.036 18.928 19.000 -0.180 0.000 1.031 384 A HN 0.885 nan 8.150 nan 0.000 0.494 385 H N -0.007 118.998 119.070 -0.110 0.000 2.538 385 H HA 0.412 4.968 4.556 -0.000 0.000 0.353 385 H C -1.263 174.018 175.328 -0.078 0.000 1.109 385 H CA 0.044 56.069 56.048 -0.038 0.000 1.192 385 H CB 1.035 30.808 29.762 0.018 0.000 1.555 385 H HN 0.807 nan 8.280 nan 0.000 0.518 386 W N 2.455 123.818 121.300 0.106 0.000 2.287 386 W HA 0.553 5.213 4.660 0.000 0.000 0.313 386 W C 0.047 176.638 176.519 0.120 0.000 1.267 386 W CA -0.175 57.221 57.345 0.085 0.000 1.201 386 W CB 0.829 30.319 29.460 0.049 0.000 1.196 386 W HN 0.596 nan 8.180 nan 0.000 0.536 387 A N 3.373 126.423 122.820 0.384 0.000 2.485 387 A HA 0.643 4.963 4.320 0.000 0.000 0.292 387 A C -1.401 176.367 177.584 0.307 0.000 1.147 387 A CA -0.984 51.229 52.037 0.294 0.000 0.750 387 A CB 0.599 19.722 19.000 0.204 0.000 1.331 387 A HN 0.475 nan 8.150 nan 0.000 0.419 388 F N 1.020 121.042 119.950 0.120 0.000 2.629 388 F HA 0.374 4.901 4.527 0.000 0.000 0.377 388 F C 1.420 177.275 175.800 0.091 0.000 1.101 388 F CA 1.811 59.864 58.000 0.088 0.000 1.301 388 F CB 0.293 39.328 39.000 0.058 0.000 1.062 388 F HN 1.439 nan 8.300 nan 0.000 0.583 389 G N 2.622 111.052 108.800 -0.617 0.000 2.163 389 G HA2 0.053 4.013 3.960 0.000 0.000 0.213 389 G HA3 0.053 4.013 3.960 0.000 0.000 0.213 389 G C 0.909 175.714 174.900 -0.158 0.000 0.991 389 G CA 0.292 45.105 45.100 -0.478 0.000 0.653 389 G HN 2.153 nan 8.290 nan 0.000 0.518 390 G N -0.474 108.311 108.800 -0.025 0.000 2.198 390 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 390 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 390 G C 0.200 175.243 174.900 0.239 0.000 1.042 390 G CA 1.134 46.325 45.100 0.152 0.000 0.791 390 G HN 0.918 nan 8.290 nan 0.000 0.502 391 K N -0.810 119.708 120.400 0.197 0.000 2.118 391 K HA 0.646 4.966 4.320 0.000 0.000 0.267 391 K C -0.529 176.087 176.600 0.026 0.000 0.991 391 K CA -0.895 55.451 56.287 0.099 0.000 0.916 391 K CB 1.806 34.347 32.500 0.068 0.000 1.041 391 K HN 0.099 nan 8.250 nan 0.000 0.455 392 L N 3.259 124.390 121.223 -0.153 0.000 2.342 392 L HA 0.251 4.591 4.340 0.000 0.000 0.276 392 L C -1.136 175.622 176.870 -0.188 0.000 0.997 392 L CA -0.671 53.953 54.840 -0.360 0.000 0.838 392 L CB 1.684 43.383 42.059 -0.599 0.000 1.224 392 L HN 0.295 nan 8.230 nan 0.000 0.416 393 V N 5.449 125.291 119.914 -0.121 0.000 2.498 393 V HA 0.597 4.717 4.120 0.000 0.000 0.279 393 V C -0.073 175.986 176.094 -0.059 0.000 1.048 393 V CA -0.382 61.887 62.300 -0.052 0.000 0.967 393 V CB 1.014 32.841 31.823 0.007 0.000 0.988 393 V HN 0.876 nan 8.190 nan 0.000 0.473 394 Q N 3.722 123.493 119.800 -0.048 0.000 2.472 394 Q HA 0.632 4.972 4.340 0.000 0.000 0.281 394 Q C -1.606 174.381 176.000 -0.022 0.000 0.997 394 Q CA -1.016 54.764 55.803 -0.038 0.000 0.828 394 Q CB 2.116 30.811 28.738 -0.072 0.000 1.443 394 Q HN 0.547 nan 8.270 nan 0.000 0.390 395 I N 2.456 123.020 120.570 -0.010 0.000 2.416 395 I HA 0.176 4.346 4.170 0.000 0.000 0.288 395 I C 0.601 176.711 176.117 -0.011 0.000 1.051 395 I CA -0.372 60.925 61.300 -0.005 0.000 1.375 395 I CB 1.306 39.309 38.000 0.006 0.000 1.407 395 I HN 0.711 nan 8.210 nan 0.000 0.516 396 T N 3.494 118.041 114.554 -0.011 0.000 2.932 396 T HA 0.108 4.458 4.350 0.000 0.000 0.312 396 T C -1.751 172.945 174.700 -0.008 0.000 1.071 396 T CA -1.325 60.768 62.100 -0.011 0.000 1.128 396 T CB 0.621 69.483 68.868 -0.010 0.000 0.984 396 T HN 0.377 nan 8.240 nan 0.000 0.549 397 P HA -0.142 nan 4.420 nan 0.000 0.218 397 P C 1.273 178.572 177.300 -0.003 0.000 1.146 397 P CA 1.193 64.289 63.100 -0.006 0.000 0.813 397 P CB -0.085 31.611 31.700 -0.008 0.000 0.778 398 D N -0.946 119.453 120.400 -0.003 0.000 2.221 398 D HA -0.120 4.520 4.640 0.000 0.000 0.204 398 D C 1.605 177.906 176.300 0.002 0.000 0.982 398 D CA 1.628 55.627 54.000 -0.001 0.000 0.857 398 D CB -1.246 39.553 40.800 -0.001 0.000 0.934 398 D HN 0.283 nan 8.370 nan 0.000 0.475 399 G N 0.059 108.861 108.800 0.002 0.000 2.175 399 G HA2 -0.318 3.642 3.960 0.000 0.000 0.244 399 G HA3 -0.318 3.642 3.960 0.000 0.000 0.244 399 G C 0.873 175.777 174.900 0.006 0.000 0.982 399 G CA 0.424 45.527 45.100 0.006 0.000 0.641 399 G HN 0.510 nan 8.290 nan 0.000 0.527 400 K N -0.313 120.089 120.400 0.003 0.000 2.517 400 K HA 0.442 4.762 4.320 0.000 0.000 0.210 400 K C 0.993 177.594 176.600 0.001 0.000 1.166 400 K CA 0.316 56.605 56.287 0.003 0.000 1.030 400 K CB 1.617 34.119 32.500 0.003 0.000 0.974 400 K HN 0.484 nan 8.250 nan 0.000 0.585 401 G N 0.379 109.178 108.800 -0.001 0.000 2.818 401 G HA2 0.582 4.542 3.960 0.000 0.000 0.286 401 G HA3 0.582 4.542 3.960 0.000 0.000 0.286 401 G C -1.222 173.675 174.900 -0.005 0.000 1.364 401 G CA -0.484 44.614 45.100 -0.003 0.000 0.938 401 G HN -0.089 nan 8.290 nan 0.000 0.490 402 V N -0.365 119.545 119.914 -0.007 0.000 2.769 402 V HA 0.760 4.880 4.120 0.000 0.000 0.312 402 V C -0.146 175.939 176.094 -0.014 0.000 1.061 402 V CA -0.878 61.416 62.300 -0.010 0.000 0.931 402 V CB 1.764 33.581 31.823 -0.009 0.000 1.010 402 V HN 0.737 nan 8.190 nan 0.000 0.433 403 S N 3.552 119.240 115.700 -0.021 0.000 2.659 403 S HA 0.720 5.190 4.470 0.000 0.000 0.312 403 S C -0.970 173.608 174.600 -0.036 0.000 1.114 403 S CA -0.453 57.731 58.200 -0.027 0.000 1.063 403 S CB 0.502 63.684 63.200 -0.031 0.000 0.996 403 S HN 0.555 nan 8.310 nan 0.000 0.478 404 I N 4.838 125.390 120.570 -0.030 0.000 2.362 404 I HA 0.414 4.584 4.170 0.000 0.000 0.289 404 I C 0.475 176.571 176.117 -0.035 0.000 0.994 404 I CA -0.356 60.924 61.300 -0.034 0.000 1.158 404 I CB 1.948 39.939 38.000 -0.016 0.000 1.315 404 I HN 0.684 nan 8.210 nan 0.000 0.451 405 T N 1.447 115.969 114.554 -0.053 0.000 2.888 405 T HA 0.499 4.849 4.350 0.000 0.000 0.288 405 T C -0.539 174.140 174.700 -0.034 0.000 1.063 405 T CA -1.019 61.055 62.100 -0.043 0.000 1.010 405 T CB 1.650 70.486 68.868 -0.053 0.000 1.214 405 T HN 0.448 nan 8.240 nan 0.000 0.533 406 N N 1.869 120.562 118.700 -0.011 0.000 2.776 406 N HA 0.449 5.189 4.740 0.000 0.000 0.245 406 N C -2.905 172.626 175.510 0.035 0.000 1.121 406 N CA -1.140 51.922 53.050 0.020 0.000 0.852 406 N CB 0.977 39.475 38.487 0.019 0.000 1.142 406 N HN 0.477 nan 8.380 nan 0.000 0.514 407 P HA 0.038 nan 4.420 nan 0.000 0.270 407 P C -0.331 177.035 177.300 0.110 0.000 1.242 407 P CA -0.262 62.884 63.100 0.076 0.000 0.768 407 P CB 0.522 32.282 31.700 0.101 0.000 0.820 408 K N 4.734 125.172 120.400 0.064 0.000 2.402 408 K HA 0.126 4.446 4.320 0.000 0.000 0.285 408 K C -0.238 176.399 176.600 0.062 0.000 1.054 408 K CA 0.195 56.513 56.287 0.051 0.000 1.001 408 K CB -0.191 32.326 32.500 0.028 0.000 0.946 408 K HN 0.287 nan 8.250 nan 0.000 0.473 409 I N 3.659 124.265 120.570 0.059 0.000 2.365 409 I HA 0.116 4.286 4.170 0.000 0.000 0.291 409 I C 0.141 176.271 176.117 0.023 0.000 1.004 409 I CA -0.418 60.913 61.300 0.051 0.000 1.311 409 I CB 1.116 39.136 38.000 0.032 0.000 1.401 409 I HN 0.581 nan 8.210 nan 0.000 0.491 410 S N 4.404 120.117 115.700 0.022 0.000 2.563 410 S HA 0.230 4.700 4.470 0.000 0.000 0.294 410 S C 1.184 175.784 174.600 0.000 0.000 1.279 410 S CA 0.643 58.849 58.200 0.010 0.000 1.069 410 S CB 0.305 63.511 63.200 0.010 0.000 0.828 410 S HN 1.098 nan 8.310 nan 0.000 0.497 411 G N 2.078 110.876 108.800 -0.004 0.000 2.176 411 G HA2 -0.238 3.722 3.960 0.000 0.000 0.252 411 G HA3 -0.238 3.722 3.960 0.000 0.000 0.252 411 G C -0.317 174.575 174.900 -0.013 0.000 1.024 411 G CA 0.288 45.383 45.100 -0.010 0.000 0.755 411 G HN 0.724 nan 8.290 nan 0.000 0.507 412 L N -0.460 120.757 121.223 -0.010 0.000 2.528 412 L HA 0.701 5.041 4.340 0.000 0.000 0.267 412 L C -0.415 176.450 176.870 -0.008 0.000 0.961 412 L CA -0.696 54.136 54.840 -0.014 0.000 0.866 412 L CB 1.252 43.298 42.059 -0.021 0.000 1.248 412 L HN 0.310 nan 8.230 nan 0.000 0.404 413 E N 2.056 122.249 120.200 -0.011 0.000 2.431 413 E HA 0.543 4.893 4.350 0.000 0.000 0.268 413 E C -1.044 175.549 176.600 -0.011 0.000 0.953 413 E CA -1.111 55.284 56.400 -0.009 0.000 0.810 413 E CB 1.666 31.360 29.700 -0.010 0.000 1.369 413 E HN 0.412 nan 8.360 nan 0.000 0.440 414 S N 0.894 116.587 115.700 -0.011 0.000 2.603 414 S HA 0.135 4.605 4.470 0.000 0.000 0.268 414 S C 0.021 174.616 174.600 -0.009 0.000 1.317 414 S CA -0.561 57.632 58.200 -0.011 0.000 1.012 414 S CB 0.249 63.442 63.200 -0.012 0.000 0.926 414 S HN 0.364 nan 8.310 nan 0.000 0.539 415 N N 1.675 120.372 118.700 -0.005 0.000 2.482 415 N HA 0.124 4.864 4.740 0.000 0.000 0.242 415 N C 0.815 176.322 175.510 -0.005 0.000 1.100 415 N CA 0.089 53.138 53.050 -0.001 0.000 0.946 415 N CB 0.459 38.952 38.487 0.009 0.000 1.227 415 N HN 0.484 nan 8.380 nan 0.000 0.508 416 T N 0.894 115.441 114.554 -0.010 0.000 2.701 416 T HA -0.143 4.207 4.350 0.000 0.000 0.263 416 T C 1.837 176.525 174.700 -0.019 0.000 1.040 416 T CA 2.229 64.319 62.100 -0.016 0.000 1.147 416 T CB -0.225 68.633 68.868 -0.017 0.000 0.865 416 T HN 0.638 nan 8.240 nan 0.000 0.426 417 T N 1.567 116.111 114.554 -0.017 0.000 2.777 417 T HA -0.015 4.335 4.350 0.000 0.000 0.266 417 T C 1.965 176.657 174.700 -0.013 0.000 1.040 417 T CA 0.909 62.998 62.100 -0.019 0.000 1.141 417 T CB -0.641 68.218 68.868 -0.015 0.000 0.868 417 T HN 0.166 nan 8.240 nan 0.000 0.444 418 L N 1.467 122.698 121.223 0.013 0.000 2.072 418 L HA 0.105 4.445 4.340 0.000 0.000 0.205 418 L C 2.544 179.420 176.870 0.010 0.000 1.079 418 L CA 1.536 56.401 54.840 0.041 0.000 0.752 418 L CB -0.854 41.246 42.059 0.068 0.000 0.906 418 L HN 0.197 nan 8.230 nan 0.000 0.436 419 S N -0.621 115.077 115.700 -0.003 0.000 2.382 419 S HA -0.221 4.249 4.470 0.000 0.000 0.228 419 S C 1.869 176.443 174.600 -0.043 0.000 1.027 419 S CA 1.499 59.691 58.200 -0.014 0.000 0.991 419 S CB -0.264 62.929 63.200 -0.010 0.000 0.823 419 S HN 0.604 nan 8.310 nan 0.000 0.469 420 E N 1.131 121.295 120.200 -0.060 0.000 2.076 420 E HA 0.016 4.366 4.350 0.000 0.000 0.190 420 E C 2.110 178.610 176.600 -0.167 0.000 0.979 420 E CA 0.736 57.082 56.400 -0.089 0.000 0.807 420 E CB -0.236 29.420 29.700 -0.074 0.000 0.761 420 E HN 0.452 nan 8.360 nan 0.000 0.454 421 A N 0.744 123.436 122.820 -0.213 0.000 2.019 421 A HA -0.135 4.185 4.320 0.000 0.000 0.219 421 A C 2.030 179.232 177.584 -0.635 0.000 1.164 421 A CA 0.902 52.643 52.037 -0.494 0.000 0.644 421 A CB -0.396 18.375 19.000 -0.383 0.000 0.805 421 A HN 0.360 nan 8.150 nan 0.000 0.449 422 L N -0.183 120.901 121.223 -0.232 0.000 2.313 422 L HA -0.007 4.333 4.340 0.000 0.000 0.214 422 L C 2.212 179.034 176.870 -0.080 0.000 1.119 422 L CA 2.301 57.097 54.840 -0.074 0.000 0.809 422 L CB -0.294 41.785 42.059 0.034 0.000 0.933 422 L HN 0.617 nan 8.230 nan 0.000 0.449 423 K N -2.509 117.826 120.400 -0.110 0.000 2.313 423 K HA 0.072 4.392 4.320 0.000 0.000 0.197 423 K C 1.449 177.992 176.600 -0.095 0.000 1.061 423 K CA 1.057 57.300 56.287 -0.074 0.000 0.980 423 K CB -0.433 32.036 32.500 -0.051 0.000 0.888 423 K HN 0.223 nan 8.250 nan 0.000 0.502 424 T N -1.347 113.115 114.554 -0.153 0.000 3.086 424 T HA 0.203 4.553 4.350 0.000 0.000 0.250 424 T C 0.202 174.797 174.700 -0.175 0.000 1.074 424 T CA -0.516 61.500 62.100 -0.139 0.000 0.988 424 T CB -0.056 68.734 68.868 -0.130 0.000 0.988 424 T HN 0.109 nan 8.240 nan 0.000 0.530 425 K N 1.534 121.762 120.400 -0.287 0.000 2.975 425 K HA -0.168 4.152 4.320 0.000 0.000 0.257 425 K C -0.582 175.866 176.600 -0.253 0.000 1.005 425 K CA 0.914 57.029 56.287 -0.286 0.000 0.738 425 K CB -1.925 30.579 32.500 0.007 0.000 1.236 425 K HN 0.563 nan 8.250 nan 0.000 0.483 426 D N -0.173 119.990 120.400 -0.395 0.000 2.460 426 D HA 0.237 4.877 4.640 0.000 0.000 0.268 426 D C 0.331 176.509 176.300 -0.204 0.000 1.153 426 D CA -0.529 53.366 54.000 -0.175 0.000 0.929 426 D CB -0.168 40.565 40.800 -0.112 0.000 1.015 426 D HN -0.013 nan 8.370 nan 0.000 0.502 427 F N 1.316 121.279 119.950 0.021 0.000 2.780 427 F HA 0.073 4.600 4.527 0.000 0.000 0.299 427 F C 2.315 178.137 175.800 0.035 0.000 1.146 427 F CA -0.047 57.974 58.000 0.035 0.000 1.428 427 F CB 0.245 39.276 39.000 0.051 0.000 1.115 427 F HN 0.064 nan 8.300 nan 0.000 0.583 428 K N 0.661 121.157 120.400 0.160 0.000 2.015 428 K HA -0.197 4.123 4.320 0.000 0.000 0.216 428 K C -0.448 176.189 176.600 0.062 0.000 1.052 428 K CA 1.783 58.129 56.287 0.098 0.000 0.937 428 K CB -2.019 30.516 32.500 0.058 0.000 0.719 428 K HN 0.236 nan 8.250 nan 0.000 0.446 429 P HA -0.157 nan 4.420 nan 0.000 0.216 429 P C 1.735 179.036 177.300 0.003 0.000 1.153 429 P CA 1.057 64.159 63.100 0.004 0.000 0.858 429 P CB -0.042 31.649 31.700 -0.015 0.000 0.789 430 L N -1.205 120.041 121.223 0.037 0.000 2.046 430 L HA -0.152 4.188 4.340 0.000 0.000 0.208 430 L C 2.110 178.964 176.870 -0.026 0.000 1.077 430 L CA 1.426 56.286 54.840 0.033 0.000 0.747 430 L CB -0.574 41.571 42.059 0.144 0.000 0.896 430 L HN -0.138 nan 8.230 nan 0.000 0.432 431 I N 0.096 120.699 120.570 0.055 0.000 2.127 431 I HA -0.327 3.843 4.170 0.000 0.000 0.241 431 I C 2.229 178.304 176.117 -0.069 0.000 1.075 431 I CA 1.404 62.724 61.300 0.033 0.000 1.334 431 I CB -1.859 36.224 38.000 0.139 0.000 1.040 431 I HN 0.354 nan 8.210 nan 0.000 0.405 432 N N 1.070 119.750 118.700 -0.034 0.000 2.036 432 N HA -0.250 4.490 4.740 0.000 0.000 0.199 432 N C 1.839 177.286 175.510 -0.105 0.000 1.036 432 N CA 1.691 54.710 53.050 -0.052 0.000 0.870 432 N CB -0.371 38.097 38.487 -0.031 0.000 1.055 432 N HN 0.459 nan 8.380 nan 0.000 0.436 433 Q N -0.348 119.379 119.800 -0.123 0.000 2.002 433 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 433 Q C 1.993 177.839 176.000 -0.257 0.000 0.988 433 Q CA 1.054 56.764 55.803 -0.155 0.000 0.843 433 Q CB -0.127 28.532 28.738 -0.131 0.000 0.908 433 Q HN 0.286 nan 8.270 nan 0.000 0.420 434 R N 0.636 120.876 120.500 -0.433 0.000 2.152 434 R HA -0.098 4.242 4.340 0.000 0.000 0.232 434 R C 2.242 178.148 176.300 -0.657 0.000 1.117 434 R CA 0.585 56.221 56.100 -0.773 0.000 0.981 434 R CB -0.737 28.548 30.300 -1.691 0.000 0.870 434 R HN 0.236 nan 8.270 nan 0.000 0.451 435 L N 0.555 121.541 121.223 -0.396 0.000 2.079 435 L HA -0.138 4.202 4.340 0.000 0.000 0.210 435 L C 2.049 178.835 176.870 -0.140 0.000 1.081 435 L CA 1.518 56.246 54.840 -0.186 0.000 0.752 435 L CB -0.291 41.721 42.059 -0.078 0.000 0.896 435 L HN -0.141 nan 8.230 nan 0.000 0.433 436 V N -0.485 119.342 119.914 -0.145 0.000 2.346 436 V HA -0.149 3.971 4.120 0.000 0.000 0.244 436 V C 2.110 178.139 176.094 -0.109 0.000 1.037 436 V CA 1.416 63.656 62.300 -0.101 0.000 1.029 436 V CB -0.720 31.052 31.823 -0.085 0.000 0.663 436 V HN 0.362 nan 8.190 nan 0.000 0.454 437 K N 0.791 121.099 120.400 -0.154 0.000 2.611 437 K HA 0.141 4.461 4.320 0.000 0.000 0.193 437 K C 0.447 176.976 176.600 -0.119 0.000 1.026 437 K CA 0.115 56.322 56.287 -0.132 0.000 1.063 437 K CB -0.534 31.876 32.500 -0.150 0.000 0.839 437 K HN 0.362 nan 8.250 nan 0.000 0.505 438 V N 2.840 122.685 119.914 -0.115 0.000 2.763 438 V HA -0.062 4.058 4.120 0.000 0.000 0.306 438 V C 1.536 177.626 176.094 -0.008 0.000 1.059 438 V CA 0.002 62.270 62.300 -0.052 0.000 1.138 438 V CB 0.278 32.092 31.823 -0.015 0.000 0.940 438 V HN 0.196 nan 8.190 nan 0.000 0.489 439 I N 2.359 122.944 120.570 0.026 0.000 2.947 439 I HA 0.347 4.517 4.170 0.000 0.000 0.263 439 I C 0.419 176.554 176.117 0.030 0.000 1.130 439 I CA 0.401 61.715 61.300 0.024 0.000 1.448 439 I CB -0.629 37.388 38.000 0.029 0.000 1.222 439 I HN 0.687 nan 8.210 nan 0.000 0.453 440 D N 0.385 120.812 120.400 0.045 0.000 2.636 440 D HA 0.159 4.799 4.640 0.000 0.000 0.275 440 D C 0.169 176.497 176.300 0.047 0.000 1.130 440 D CA -0.458 53.565 54.000 0.039 0.000 1.031 440 D CB 1.054 41.873 40.800 0.032 0.000 1.451 440 D HN -0.193 nan 8.370 nan 0.000 0.505 441 D N -0.266 120.156 120.400 0.037 0.000 2.084 441 D HA -0.103 4.537 4.640 0.000 0.000 0.194 441 D C 2.125 178.450 176.300 0.041 0.000 0.990 441 D CA 1.190 55.212 54.000 0.037 0.000 0.826 441 D CB -0.189 40.627 40.800 0.026 0.000 0.971 441 D HN 0.202 nan 8.370 nan 0.000 0.453 442 V N 1.479 121.413 119.914 0.034 0.000 2.332 442 V HA -0.275 3.845 4.120 0.000 0.000 0.248 442 V C 2.208 178.324 176.094 0.036 0.000 1.055 442 V CA 1.839 64.154 62.300 0.026 0.000 1.038 442 V CB -0.656 31.176 31.823 0.016 0.000 0.651 442 V HN 0.138 nan 8.190 nan 0.000 0.450 443 N N -0.073 118.668 118.700 0.068 0.000 2.223 443 N HA -0.199 4.541 4.740 0.000 0.000 0.185 443 N C 1.865 177.501 175.510 0.211 0.000 1.016 443 N CA 1.549 54.679 53.050 0.133 0.000 0.863 443 N CB -0.106 38.488 38.487 0.178 0.000 0.983 443 N HN 0.606 nan 8.380 nan 0.000 0.429 444 E N 0.023 120.314 120.200 0.151 0.000 2.107 444 E HA -0.113 4.237 4.350 0.000 0.000 0.191 444 E C 1.438 178.111 176.600 0.122 0.000 0.982 444 E CA 0.818 57.311 56.400 0.155 0.000 0.809 444 E CB 0.058 29.813 29.700 0.092 0.000 0.756 444 E HN 0.460 nan 8.360 nan 0.000 0.459 445 E N 0.263 120.503 120.200 0.068 0.000 2.150 445 E HA -0.165 4.185 4.350 0.000 0.000 0.193 445 E C 1.529 178.121 176.600 -0.013 0.000 0.985 445 E CA 0.970 57.390 56.400 0.034 0.000 0.814 445 E CB 0.089 29.803 29.700 0.022 0.000 0.752 445 E HN 0.292 nan 8.360 nan 0.000 0.466 446 D N -0.278 120.088 120.400 -0.056 0.000 2.144 446 D HA -0.148 4.492 4.640 0.000 0.000 0.200 446 D C 1.435 177.545 176.300 -0.317 0.000 0.978 446 D CA 0.927 54.792 54.000 -0.225 0.000 0.833 446 D CB -0.207 40.397 40.800 -0.327 0.000 0.961 446 D HN 0.316 nan 8.370 nan 0.000 0.470 447 W N 1.050 122.323 121.300 -0.044 0.000 2.576 447 W HA 0.071 4.731 4.660 0.000 0.000 0.275 447 W C 2.109 178.597 176.519 -0.052 0.000 1.241 447 W CA -0.269 57.048 57.345 -0.047 0.000 1.328 447 W CB -0.124 29.319 29.460 -0.029 0.000 1.092 447 W HN -0.135 nan 8.180 nan 0.000 0.586 448 N N 0.739 119.532 118.700 0.156 0.000 2.381 448 N HA -0.125 4.615 4.740 0.000 0.000 0.182 448 N C 1.612 177.115 175.510 -0.012 0.000 1.025 448 N CA 1.137 54.230 53.050 0.073 0.000 0.888 448 N CB -0.517 38.009 38.487 0.065 0.000 0.965 448 N HN 0.200 nan 8.380 nan 0.000 0.438 449 L N 0.699 121.875 121.223 -0.079 0.000 2.072 449 L HA 0.059 4.399 4.340 0.000 0.000 0.205 449 L C 1.872 178.554 176.870 -0.312 0.000 1.079 449 L CA 1.259 55.959 54.840 -0.233 0.000 0.752 449 L CB -0.472 41.450 42.059 -0.228 0.000 0.906 449 L HN 0.007 nan 8.230 nan 0.000 0.436 450 L N -0.452 120.640 121.223 -0.218 0.000 2.291 450 L HA -0.114 4.226 4.340 0.000 0.000 0.214 450 L C 2.549 179.365 176.870 -0.090 0.000 1.120 450 L CA 1.056 55.781 54.840 -0.193 0.000 0.799 450 L CB -0.565 41.376 42.059 -0.197 0.000 0.925 450 L HN 0.450 nan 8.230 nan 0.000 0.446 451 E N 0.444 120.629 120.200 -0.026 0.000 2.072 451 E HA -0.198 4.152 4.350 0.000 0.000 0.191 451 E C 2.019 178.591 176.600 -0.048 0.000 0.985 451 E CA 0.866 57.268 56.400 0.003 0.000 0.801 451 E CB 0.269 29.993 29.700 0.040 0.000 0.750 451 E HN 0.342 nan 8.360 nan 0.000 0.452 452 K N 0.348 120.676 120.400 -0.122 0.000 2.063 452 K HA -0.175 4.145 4.320 0.000 0.000 0.208 452 K C 2.221 178.717 176.600 -0.173 0.000 1.048 452 K CA 0.767 56.965 56.287 -0.148 0.000 0.928 452 K CB -0.356 31.950 32.500 -0.323 0.000 0.713 452 K HN 0.151 nan 8.250 nan 0.000 0.442 453 L N 1.235 122.293 121.223 -0.274 0.000 2.093 453 L HA -0.104 4.236 4.340 0.000 0.000 0.208 453 L C 2.655 179.475 176.870 -0.083 0.000 1.085 453 L CA 1.406 56.129 54.840 -0.196 0.000 0.755 453 L CB -0.899 41.015 42.059 -0.242 0.000 0.904 453 L HN 0.135 nan 8.230 nan 0.000 0.435 454 S N -1.205 114.461 115.700 -0.056 0.000 2.343 454 S HA -0.190 4.280 4.470 0.000 0.000 0.219 454 S C 2.032 176.644 174.600 0.020 0.000 1.033 454 S CA 1.449 59.654 58.200 0.007 0.000 1.014 454 S CB -0.072 63.154 63.200 0.043 0.000 0.915 454 S HN 0.298 nan 8.310 nan 0.000 0.435 455 M N 0.824 120.433 119.600 0.015 0.000 2.073 455 M HA -0.059 4.421 4.480 0.000 0.000 0.259 455 M C 1.795 178.113 176.300 0.030 0.000 1.079 455 M CA 1.670 56.985 55.300 0.026 0.000 1.131 455 M CB -0.446 32.170 32.600 0.028 0.000 1.316 455 M HN 0.256 nan 8.290 nan 0.000 0.415 456 D N -0.121 120.300 120.400 0.035 0.000 2.183 456 D HA 0.110 4.750 4.640 0.000 0.000 0.203 456 D C 0.929 177.259 176.300 0.051 0.000 0.969 456 D CA 1.169 55.203 54.000 0.056 0.000 0.842 456 D CB -0.156 40.706 40.800 0.103 0.000 0.957 456 D HN 0.482 nan 8.370 nan 0.000 0.484 457 G N -0.234 108.586 108.800 0.034 0.000 2.675 457 G HA2 -0.240 3.720 3.960 0.000 0.000 0.686 457 G HA3 -0.240 3.720 3.960 0.000 0.000 0.686 457 G C 0.644 175.571 174.900 0.044 0.000 1.215 457 G CA 0.120 45.238 45.100 0.030 0.000 0.777 457 G HN 0.066 nan 8.290 nan 0.000 0.638 458 T N -1.069 113.500 114.554 0.025 0.000 2.833 458 T HA -0.084 4.266 4.350 0.000 0.000 0.269 458 T C 1.802 176.548 174.700 0.076 0.000 1.054 458 T CA 2.458 64.579 62.100 0.036 0.000 1.135 458 T CB -0.170 68.698 68.868 0.001 0.000 0.869 458 T HN 0.631 nan 8.240 nan 0.000 0.466 459 E N -0.477 119.754 120.200 0.053 0.000 2.112 459 E HA -0.089 4.261 4.350 0.000 0.000 0.190 459 E C 2.152 178.780 176.600 0.047 0.000 0.979 459 E CA 0.669 57.094 56.400 0.041 0.000 0.814 459 E CB 0.082 29.796 29.700 0.023 0.000 0.762 459 E HN 0.455 nan 8.360 nan 0.000 0.460 460 E N 0.094 120.332 120.200 0.063 0.000 2.152 460 E HA -0.141 4.209 4.350 0.000 0.000 0.192 460 E C 1.750 178.394 176.600 0.074 0.000 0.983 460 E CA 0.467 56.900 56.400 0.055 0.000 0.818 460 E CB -0.287 29.447 29.700 0.057 0.000 0.758 460 E HN 0.282 nan 8.360 nan 0.000 0.467 461 F N 1.378 121.312 119.950 -0.026 0.000 2.134 461 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 461 F C 2.104 177.879 175.800 -0.042 0.000 1.097 461 F CA 1.033 59.014 58.000 -0.031 0.000 1.264 461 F CB -0.192 38.789 39.000 -0.031 0.000 1.001 461 F HN -0.081 nan 8.300 nan 0.000 0.479 462 L N -0.024 121.205 121.223 0.009 0.000 2.131 462 L HA -0.220 4.120 4.340 0.000 0.000 0.210 462 L C 2.361 179.135 176.870 -0.161 0.000 1.092 462 L CA 1.419 56.207 54.840 -0.088 0.000 0.759 462 L CB -0.625 41.437 42.059 0.005 0.000 0.903 462 L HN 0.075 nan 8.230 nan 0.000 0.435 463 K N -0.218 120.109 120.400 -0.122 0.000 2.097 463 K HA -0.207 4.113 4.320 0.000 0.000 0.205 463 K C 2.067 178.554 176.600 -0.189 0.000 1.050 463 K CA 1.261 57.469 56.287 -0.133 0.000 0.938 463 K CB -0.030 32.422 32.500 -0.079 0.000 0.718 463 K HN 0.271 nan 8.250 nan 0.000 0.442 464 E N 0.314 120.380 120.200 -0.223 0.000 2.072 464 E HA -0.125 4.225 4.350 0.000 0.000 0.190 464 E C 1.813 178.215 176.600 -0.330 0.000 0.982 464 E CA 0.862 57.113 56.400 -0.248 0.000 0.803 464 E CB 0.061 29.623 29.700 -0.231 0.000 0.755 464 E HN 0.315 nan 8.360 nan 0.000 0.453 465 A N 0.507 123.040 122.820 -0.479 0.000 2.016 465 A HA 0.019 4.339 4.320 0.000 0.000 0.217 465 A C 1.748 179.152 177.584 -0.300 0.000 1.162 465 A CA 0.479 52.241 52.037 -0.457 0.000 0.662 465 A CB -0.091 18.510 19.000 -0.666 0.000 0.812 465 A HN 0.239 nan 8.150 nan 0.000 0.450 466 L N -0.071 120.979 121.223 -0.288 0.000 2.728 466 L HA 0.363 4.703 4.340 0.000 0.000 0.235 466 L C 0.813 177.428 176.870 -0.426 0.000 1.197 466 L CA -0.258 54.415 54.840 -0.278 0.000 0.992 466 L CB -0.211 41.719 42.059 -0.215 0.000 1.263 466 L HN 0.352 nan 8.230 nan 0.000 0.484 467 A N -0.587 121.983 122.820 -0.416 0.000 2.269 467 A HA 0.779 5.099 4.320 0.000 0.000 0.327 467 A C -0.342 176.930 177.584 -0.520 0.000 1.112 467 A CA -0.417 51.297 52.037 -0.538 0.000 0.865 467 A CB 0.650 19.480 19.000 -0.284 0.000 1.227 467 A HN 0.085 nan 8.150 nan 0.000 0.498 468 F N -0.352 119.575 119.950 -0.038 0.000 2.363 468 F HA 0.315 4.842 4.527 -0.000 0.000 0.332 468 F C 0.794 176.577 175.800 -0.028 0.000 1.039 468 F CA -0.696 57.285 58.000 -0.030 0.000 1.127 468 F CB 0.146 39.132 39.000 -0.024 0.000 1.701 468 F HN 0.438 nan 8.300 nan 0.000 0.532 509 N N -0.118 118.576 118.700 -0.011 0.000 2.309 509 N HA -0.076 4.664 4.740 0.000 0.000 0.182 509 N C 2.046 177.542 175.510 -0.022 0.000 1.018 509 N CA 0.816 53.856 53.050 -0.016 0.000 0.876 509 N CB 0.044 38.523 38.487 -0.013 0.000 0.972 509 N HN 0.415 nan 8.380 nan 0.000 0.434 510 I N 1.454 122.012 120.570 -0.019 0.000 2.127 510 I HA -0.279 3.891 4.170 0.000 0.000 0.241 510 I C 2.330 178.431 176.117 -0.026 0.000 1.075 510 I CA 1.456 62.743 61.300 -0.022 0.000 1.334 510 I CB -0.342 37.648 38.000 -0.016 0.000 1.040 510 I HN 0.144 nan 8.210 nan 0.000 0.405 511 E N 0.111 120.298 120.200 -0.022 0.000 2.153 511 E HA -0.254 4.096 4.350 0.000 0.000 0.194 511 E C 2.225 178.806 176.600 -0.031 0.000 0.988 511 E CA 0.899 57.285 56.400 -0.023 0.000 0.811 511 E CB 0.013 29.703 29.700 -0.016 0.000 0.746 511 E HN 0.550 nan 8.360 nan 0.000 0.466 512 Q N -0.609 119.171 119.800 -0.032 0.000 2.119 512 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 512 Q C 2.034 177.992 176.000 -0.071 0.000 0.972 512 Q CA 1.763 57.540 55.803 -0.042 0.000 0.847 512 Q CB 0.145 28.863 28.738 -0.032 0.000 0.903 512 Q HN 0.274 nan 8.270 nan 0.000 0.433 513 T N 0.801 115.314 114.554 -0.068 0.000 2.867 513 T HA -0.094 4.256 4.350 0.000 0.000 0.268 513 T C 1.766 176.409 174.700 -0.096 0.000 1.057 513 T CA 0.854 62.900 62.100 -0.090 0.000 1.136 513 T CB -0.116 68.712 68.868 -0.067 0.000 0.874 513 T HN 0.156 nan 8.240 nan 0.000 0.466 514 I N 1.506 122.035 120.570 -0.069 0.000 2.286 514 I HA -0.143 4.027 4.170 0.000 0.000 0.248 514 I C 2.628 178.701 176.117 -0.074 0.000 1.115 514 I CA 0.925 62.187 61.300 -0.062 0.000 1.392 514 I CB -0.372 37.603 38.000 -0.042 0.000 1.065 514 I HN 0.131 nan 8.210 nan 0.000 0.418 515 S N 0.514 116.168 115.700 -0.076 0.000 2.368 515 S HA -0.181 4.289 4.470 0.000 0.000 0.225 515 S C 1.925 176.446 174.600 -0.132 0.000 1.030 515 S CA 1.186 59.340 58.200 -0.078 0.000 0.999 515 S CB -0.252 62.914 63.200 -0.057 0.000 0.844 515 S HN 0.404 nan 8.310 nan 0.000 0.459 516 K N 1.497 121.770 120.400 -0.211 0.000 2.063 516 K HA -0.063 4.257 4.320 0.000 0.000 0.208 516 K C 1.743 178.158 176.600 -0.309 0.000 1.048 516 K CA 1.358 57.399 56.287 -0.410 0.000 0.928 516 K CB -0.273 31.941 32.500 -0.477 0.000 0.713 516 K HN 0.207 nan 8.250 nan 0.000 0.442 517 N N 0.897 119.487 118.700 -0.183 0.000 2.244 517 N HA -0.071 4.669 4.740 0.000 0.000 0.183 517 N C 1.809 177.274 175.510 -0.076 0.000 1.016 517 N CA 0.915 53.895 53.050 -0.116 0.000 0.866 517 N CB -0.078 38.360 38.487 -0.083 0.000 0.980 517 N HN 0.156 nan 8.380 nan 0.000 0.430 518 L N 0.400 121.582 121.223 -0.068 0.000 2.049 518 L HA -0.043 4.297 4.340 0.000 0.000 0.203 518 L C 2.257 179.115 176.870 -0.020 0.000 1.074 518 L CA 0.761 55.578 54.840 -0.038 0.000 0.749 518 L CB -0.663 41.376 42.059 -0.033 0.000 0.907 518 L HN 0.026 nan 8.230 nan 0.000 0.439 519 V N -3.143 116.761 119.914 -0.017 0.000 2.913 519 V HA -0.109 4.011 4.120 0.000 0.000 0.260 519 V C 2.145 178.277 176.094 0.064 0.000 1.098 519 V CA 1.625 63.943 62.300 0.031 0.000 1.121 519 V CB -0.655 31.209 31.823 0.068 0.000 0.714 519 V HN 0.518 nan 8.190 nan 0.000 0.487 520 S N -0.495 115.223 115.700 0.030 0.000 2.556 520 S HA 0.450 4.920 4.470 0.000 0.000 0.216 520 S C 1.678 176.296 174.600 0.030 0.000 0.970 520 S CA 0.554 58.793 58.200 0.065 0.000 0.912 520 S CB 0.238 63.466 63.200 0.046 0.000 0.790 520 S HN 1.761 nan 8.310 nan 0.000 0.504 521 G N 2.016 110.822 108.800 0.010 0.000 2.148 521 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 521 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 521 G C 0.019 174.916 174.900 -0.004 0.000 0.981 521 G CA 0.129 45.231 45.100 0.004 0.000 0.670 521 G HN 0.563 nan 8.290 nan 0.000 0.528 522 N N 1.006 119.698 118.700 -0.014 0.000 3.034 522 N HA 0.238 4.978 4.740 0.000 0.000 0.265 522 N C 1.728 177.225 175.510 -0.022 0.000 1.166 522 N CA -0.532 52.507 53.050 -0.018 0.000 1.081 522 N CB -0.115 38.357 38.487 -0.025 0.000 1.378 522 N HN 0.195 nan 8.380 nan 0.000 0.520 523 I N 1.564 122.124 120.570 -0.017 0.000 2.756 523 I HA -0.204 3.966 4.170 0.000 0.000 0.262 523 I C 1.646 177.753 176.117 -0.016 0.000 1.225 523 I CA 0.784 62.074 61.300 -0.017 0.000 1.472 523 I CB -0.332 37.659 38.000 -0.014 0.000 1.094 523 I HN 0.328 nan 8.210 nan 0.000 0.454 524 K N 0.946 121.337 120.400 -0.014 0.000 2.001 524 K HA -0.038 4.282 4.320 0.000 0.000 0.208 524 K C 2.069 178.661 176.600 -0.014 0.000 1.048 524 K CA 1.486 57.766 56.287 -0.011 0.000 0.932 524 K CB -0.324 32.171 32.500 -0.008 0.000 0.715 524 K HN 0.068 nan 8.250 nan 0.000 0.437 525 S N 0.561 116.249 115.700 -0.019 0.000 2.562 525 S HA 0.090 4.560 4.470 0.000 0.000 0.221 525 S C 1.809 176.393 174.600 -0.027 0.000 0.975 525 S CA 0.511 58.697 58.200 -0.022 0.000 0.918 525 S CB 0.048 63.232 63.200 -0.027 0.000 0.772 525 S HN 0.386 nan 8.310 nan 0.000 0.531 526 A N 1.339 124.142 122.820 -0.029 0.000 1.854 526 A HA 0.026 4.346 4.320 0.000 0.000 0.214 526 A C 2.233 179.803 177.584 -0.023 0.000 1.192 526 A CA 1.161 53.180 52.037 -0.031 0.000 0.611 526 A CB -0.909 18.072 19.000 -0.032 0.000 0.832 526 A HN 0.317 nan 8.150 nan 0.000 0.442 527 V N 0.500 120.404 119.914 -0.018 0.000 2.287 527 V HA -0.307 3.813 4.120 0.000 0.000 0.248 527 V C 2.564 178.653 176.094 -0.009 0.000 1.053 527 V CA 2.524 64.816 62.300 -0.013 0.000 1.027 527 V CB -0.715 31.101 31.823 -0.011 0.000 0.646 527 V HN 0.669 nan 8.190 nan 0.000 0.447 528 K N 0.055 120.450 120.400 -0.009 0.000 2.032 528 K HA -0.223 4.097 4.320 0.000 0.000 0.209 528 K C 2.087 178.683 176.600 -0.007 0.000 1.048 528 K CA 1.886 58.170 56.287 -0.006 0.000 0.927 528 K CB -0.192 32.305 32.500 -0.006 0.000 0.712 528 K HN 0.418 nan 8.250 nan 0.000 0.441 529 N N 0.301 118.992 118.700 -0.014 0.000 2.120 529 N HA -0.107 4.633 4.740 0.000 0.000 0.188 529 N C 1.767 177.270 175.510 -0.012 0.000 1.024 529 N CA 1.568 54.609 53.050 -0.016 0.000 0.852 529 N CB -0.316 38.156 38.487 -0.025 0.000 1.003 529 N HN 0.141 nan 8.380 nan 0.000 0.424 530 S N 0.961 116.654 115.700 -0.011 0.000 2.368 530 S HA 0.037 4.507 4.470 0.000 0.000 0.224 530 S C 2.145 176.746 174.600 0.002 0.000 1.029 530 S CA 0.596 58.792 58.200 -0.007 0.000 0.988 530 S CB -0.263 62.932 63.200 -0.009 0.000 0.838 530 S HN 0.238 nan 8.310 nan 0.000 0.462 531 L N 1.329 122.555 121.223 0.004 0.000 2.056 531 L HA -0.065 4.275 4.340 0.000 0.000 0.207 531 L C 2.511 179.386 176.870 0.010 0.000 1.078 531 L CA 1.211 56.058 54.840 0.012 0.000 0.749 531 L CB -0.521 41.546 42.059 0.014 0.000 0.901 531 L HN 0.330 nan 8.230 nan 0.000 0.433 532 E N -0.089 120.113 120.200 0.004 0.000 2.409 532 E HA -0.095 4.255 4.350 0.000 0.000 0.198 532 E C 0.433 177.033 176.600 0.000 0.000 1.024 532 E CA 0.410 56.811 56.400 0.002 0.000 0.861 532 E CB 0.112 29.811 29.700 -0.001 0.000 0.788 532 E HN 0.426 nan 8.360 nan 0.000 0.521 533 N N 1.262 119.963 118.700 0.001 0.000 2.599 533 N HA 0.020 4.760 4.740 0.000 0.000 0.309 533 N C -1.204 174.308 175.510 0.005 0.000 1.743 533 N CA 0.054 53.104 53.050 -0.000 0.000 0.918 533 N CB 0.949 39.434 38.487 -0.004 0.000 1.339 533 N HN -0.055 nan 8.380 nan 0.000 0.493 534 D N 0.512 120.917 120.400 0.009 0.000 2.792 534 D HA -0.197 4.443 4.640 0.000 0.000 0.231 534 D C -0.507 175.808 176.300 0.025 0.000 1.160 534 D CA 0.829 54.840 54.000 0.018 0.000 0.697 534 D CB -1.214 39.592 40.800 0.011 0.000 1.070 534 D HN 0.444 nan 8.370 nan 0.000 0.426 535 L N 0.455 121.691 121.223 0.021 0.000 2.371 535 L HA 0.276 4.616 4.340 0.000 0.000 0.262 535 L C 1.109 177.993 176.870 0.023 0.000 1.054 535 L CA -0.601 54.250 54.840 0.019 0.000 0.924 535 L CB 0.916 42.978 42.059 0.005 0.000 1.295 535 L HN 0.018 nan 8.230 nan 0.000 0.441 536 L N 2.145 123.393 121.223 0.043 0.000 2.145 536 L HA 0.066 4.406 4.340 0.000 0.000 0.201 536 L C 2.155 179.032 176.870 0.013 0.000 1.075 536 L CA 1.477 56.346 54.840 0.048 0.000 0.773 536 L CB -0.149 41.980 42.059 0.116 0.000 0.936 536 L HN 0.509 nan 8.230 nan 0.000 0.451 537 M N 0.212 119.816 119.600 0.006 0.000 2.110 537 M HA -0.239 4.241 4.480 0.000 0.000 0.257 537 M C 2.058 178.340 176.300 -0.029 0.000 1.071 537 M CA 2.213 57.499 55.300 -0.024 0.000 1.096 537 M CB -0.978 31.611 32.600 -0.019 0.000 1.300 537 M HN 0.398 nan 8.290 nan 0.000 0.411 538 E N 0.186 120.376 120.200 -0.018 0.000 2.204 538 E HA -0.088 4.262 4.350 0.000 0.000 0.194 538 E C 1.895 178.481 176.600 -0.023 0.000 0.989 538 E CA 1.336 57.724 56.400 -0.021 0.000 0.824 538 E CB -0.725 28.966 29.700 -0.016 0.000 0.756 538 E HN 0.516 nan 8.360 nan 0.000 0.477 539 A N 1.593 124.402 122.820 -0.018 0.000 1.933 539 A HA -0.086 4.234 4.320 0.000 0.000 0.218 539 A C 2.338 179.903 177.584 -0.032 0.000 1.175 539 A CA 1.542 53.567 52.037 -0.019 0.000 0.628 539 A CB -0.485 18.511 19.000 -0.008 0.000 0.814 539 A HN 0.178 nan 8.150 nan 0.000 0.444 540 M N -0.589 118.984 119.600 -0.045 0.000 2.200 540 M HA -0.097 4.383 4.480 0.000 0.000 0.265 540 M C 2.037 178.303 176.300 -0.057 0.000 1.066 540 M CA 1.193 56.454 55.300 -0.065 0.000 1.127 540 M CB -0.352 32.188 32.600 -0.099 0.000 1.379 540 M HN 0.256 nan 8.290 nan 0.000 0.420 541 V N 0.741 120.626 119.914 -0.049 0.000 2.332 541 V HA -0.281 3.839 4.120 0.000 0.000 0.248 541 V C 2.160 178.232 176.094 -0.035 0.000 1.055 541 V CA 1.847 64.122 62.300 -0.042 0.000 1.038 541 V CB -0.879 30.922 31.823 -0.036 0.000 0.651 541 V HN 0.445 nan 8.190 nan 0.000 0.450 542 I N 0.771 121.322 120.570 -0.032 0.000 2.226 542 I HA -0.194 3.976 4.170 0.000 0.000 0.245 542 I C 2.622 178.723 176.117 -0.028 0.000 1.100 542 I CA 1.543 62.827 61.300 -0.027 0.000 1.374 542 I CB -0.549 37.436 38.000 -0.025 0.000 1.057 542 I HN 0.283 nan 8.210 nan 0.000 0.413 543 A N 0.238 123.038 122.820 -0.032 0.000 2.014 543 A HA -0.099 4.221 4.320 0.000 0.000 0.218 543 A C 2.154 179.717 177.584 -0.035 0.000 1.163 543 A CA 0.890 52.907 52.037 -0.032 0.000 0.652 543 A CB -0.505 18.473 19.000 -0.036 0.000 0.808 543 A HN 0.331 nan 8.150 nan 0.000 0.449 544 L N -0.438 120.761 121.223 -0.040 0.000 2.275 544 L HA -0.091 4.249 4.340 0.000 0.000 0.215 544 L C 1.120 177.971 176.870 -0.033 0.000 1.119 544 L CA 1.890 56.705 54.840 -0.042 0.000 0.790 544 L CB -0.292 41.739 42.059 -0.047 0.000 0.919 544 L HN 0.286 nan 8.230 nan 0.000 0.443 545 D N -2.140 118.243 120.400 -0.028 0.000 2.324 545 D HA -0.028 4.612 4.640 0.000 0.000 0.212 545 D C 2.331 178.619 176.300 -0.020 0.000 0.984 545 D CA 1.062 55.048 54.000 -0.023 0.000 0.885 545 D CB 0.108 40.895 40.800 -0.020 0.000 0.996 545 D HN 0.355 nan 8.370 nan 0.000 0.505 546 S N 1.493 117.181 115.700 -0.020 0.000 2.407 546 S HA -0.347 4.123 4.470 0.000 0.000 0.244 546 S C 1.017 175.609 174.600 -0.014 0.000 1.077 546 S CA 1.642 59.833 58.200 -0.016 0.000 1.159 546 S CB -0.562 62.628 63.200 -0.017 0.000 1.045 546 S HN 0.192 nan 8.310 nan 0.000 0.438 547 N N 1.475 120.166 118.700 -0.016 0.000 2.725 547 N HA -0.136 4.604 4.740 0.000 0.000 0.249 547 N C -0.096 175.408 175.510 -0.011 0.000 1.103 547 N CA 1.002 54.044 53.050 -0.014 0.000 0.707 547 N CB -1.797 36.682 38.487 -0.013 0.000 1.043 547 N HN 0.643 nan 8.380 nan 0.000 0.553 548 N N 0.279 118.973 118.700 -0.011 0.000 2.454 548 N HA 0.019 4.759 4.740 0.000 0.000 0.177 548 N C 0.346 175.852 175.510 -0.007 0.000 1.049 548 N CA 0.514 53.559 53.050 -0.008 0.000 0.887 548 N CB 0.469 38.952 38.487 -0.008 0.000 1.095 548 N HN 0.406 nan 8.380 nan 0.000 0.446 549 E N -0.452 119.744 120.200 -0.008 0.000 9.238 549 E HA -0.272 4.078 4.350 0.000 0.000 0.434 549 E C 0.393 176.991 176.600 -0.002 0.000 1.429 549 E CA 0.769 57.166 56.400 -0.005 0.000 2.485 549 E CB 0.005 29.702 29.700 -0.005 0.000 1.045 549 E HN 0.134 nan 8.360 nan 0.000 0.377 550 R N -1.633 118.867 120.500 0.001 0.000 1.384 550 R HA -0.287 4.053 4.340 0.000 0.000 0.053 550 R C 1.876 178.180 176.300 0.006 0.000 0.951 550 R CA 2.358 58.461 56.100 0.004 0.000 1.970 550 R CB -1.987 28.315 30.300 0.003 0.000 0.294 550 R HN 0.560 nan 8.270 nan 0.000 0.723 551 L N 0.966 122.190 121.223 0.001 0.000 2.179 551 L HA -0.015 4.325 4.340 0.000 0.000 0.208 551 L C 2.526 179.395 176.870 -0.002 0.000 1.096 551 L CA 1.189 56.029 54.840 0.000 0.000 0.779 551 L CB -0.347 41.709 42.059 -0.004 0.000 0.922 551 L HN 0.236 nan 8.230 nan 0.000 0.443 552 K N 0.085 120.482 120.400 -0.005 0.000 2.097 552 K HA -0.229 4.091 4.320 0.000 0.000 0.206 552 K C 1.994 178.594 176.600 -0.001 0.000 1.049 552 K CA 1.405 57.686 56.287 -0.010 0.000 0.933 552 K CB 0.072 32.564 32.500 -0.013 0.000 0.717 552 K HN 0.104 nan 8.250 nan 0.000 0.442 553 E N 0.191 120.398 120.200 0.011 0.000 2.216 553 E HA -0.086 4.264 4.350 0.000 0.000 0.192 553 E C 1.757 178.384 176.600 0.044 0.000 0.988 553 E CA 1.062 57.480 56.400 0.030 0.000 0.834 553 E CB 0.171 29.886 29.700 0.025 0.000 0.772 553 E HN 0.263 nan 8.360 nan 0.000 0.479 554 S N -1.066 114.652 115.700 0.031 0.000 2.406 554 S HA -0.089 4.381 4.470 0.000 0.000 0.228 554 S C 2.004 176.626 174.600 0.036 0.000 1.020 554 S CA 0.946 59.169 58.200 0.037 0.000 0.965 554 S CB -0.331 62.883 63.200 0.024 0.000 0.798 554 S HN 0.105 nan 8.310 nan 0.000 0.488 555 V N 2.079 122.003 119.914 0.017 0.000 2.358 555 V HA -0.098 4.022 4.120 0.000 0.000 0.246 555 V C 2.690 178.783 176.094 -0.002 0.000 1.047 555 V CA 1.839 64.141 62.300 0.003 0.000 1.035 555 V CB -0.718 31.090 31.823 -0.025 0.000 0.658 555 V HN 0.451 nan 8.190 nan 0.000 0.452 556 K N 0.345 120.742 120.400 -0.006 0.000 2.026 556 K HA -0.166 4.154 4.320 0.000 0.000 0.208 556 K C 2.110 178.751 176.600 0.068 0.000 1.048 556 K CA 1.686 57.949 56.287 -0.040 0.000 0.929 556 K CB -0.299 32.246 32.500 0.075 0.000 0.713 556 K HN 0.422 nan 8.250 nan 0.000 0.439 557 N N 1.035 119.847 118.700 0.188 0.000 2.094 557 N HA -0.185 4.555 4.740 0.000 0.000 0.191 557 N C 1.622 177.248 175.510 0.193 0.000 1.023 557 N CA 1.518 54.724 53.050 0.259 0.000 0.857 557 N CB -0.445 38.145 38.487 0.171 0.000 1.013 557 N HN 0.205 nan 8.380 nan 0.000 0.426 558 A N -0.048 122.840 122.820 0.113 0.000 1.930 558 A HA -0.168 4.152 4.320 0.000 0.000 0.217 558 A C 2.158 179.800 177.584 0.096 0.000 1.175 558 A CA 1.116 53.206 52.037 0.088 0.000 0.627 558 A CB -0.940 18.100 19.000 0.067 0.000 0.815 558 A HN 0.442 nan 8.150 nan 0.000 0.443 559 Y N -0.410 119.845 120.300 -0.074 0.000 2.200 559 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 559 Y C 1.676 177.547 175.900 -0.049 0.000 1.137 559 Y CA 1.749 59.785 58.100 -0.108 0.000 1.163 559 Y CB -0.400 37.838 38.460 -0.369 0.000 0.988 559 Y HN 0.283 nan 8.280 nan 0.000 0.518 560 F N -0.378 119.662 119.950 0.150 0.000 2.748 560 F HA 0.111 4.638 4.527 -0.000 0.000 0.299 560 F C 2.170 177.974 175.800 0.007 0.000 1.154 560 F CA 0.246 58.293 58.000 0.079 0.000 1.446 560 F CB -0.169 39.034 39.000 0.339 0.000 1.112 560 F HN 0.153 nan 8.300 nan 0.000 0.584 561 A N -0.406 122.494 122.820 0.134 0.000 2.278 561 A HA 0.101 4.421 4.320 0.000 0.000 0.212 561 A C 1.721 179.271 177.584 -0.057 0.000 1.213 561 A CA 0.581 52.648 52.037 0.050 0.000 0.840 561 A CB -0.208 18.826 19.000 0.057 0.000 0.866 561 A HN 0.387 nan 8.150 nan 0.000 0.489 562 K N -2.281 118.034 120.400 -0.141 0.000 2.868 562 K HA 0.207 4.527 4.320 0.000 0.000 0.217 562 K C -0.061 176.295 176.600 -0.407 0.000 1.712 562 K CA 0.018 56.107 56.287 -0.330 0.000 1.134 562 K CB 0.152 32.352 32.500 -0.499 0.000 2.040 562 K HN 0.213 nan 8.250 nan 0.000 0.487 563 Y N 1.357 121.463 120.300 -0.323 0.000 2.547 563 Y HA 0.247 4.797 4.550 0.000 0.000 0.325 563 Y C 1.433 177.157 175.900 -0.293 0.000 1.165 563 Y CA 0.094 57.977 58.100 -0.361 0.000 1.300 563 Y CB -0.008 38.119 38.460 -0.555 0.000 1.126 563 Y HN 0.340 nan 8.280 nan 0.000 0.513 564 G N 0.716 109.489 108.800 -0.044 0.000 2.575 564 G HA2 -0.202 3.758 3.960 0.000 0.000 0.215 564 G HA3 -0.202 3.758 3.960 0.000 0.000 0.215 564 G C 0.882 175.797 174.900 0.026 0.000 1.262 564 G CA 0.936 46.102 45.100 0.110 0.000 0.807 564 G HN 0.404 nan 8.290 nan 0.000 0.567 565 S N -0.050 115.614 115.700 -0.061 0.000 2.256 565 S HA 0.532 5.002 4.470 0.000 0.000 0.210 565 S C 0.572 175.149 174.600 -0.038 0.000 1.329 565 S CA -0.770 57.381 58.200 -0.082 0.000 1.267 565 S CB 1.198 64.303 63.200 -0.159 0.000 1.086 565 S HN 0.187 nan 8.310 nan 0.000 0.468 566 K N 2.016 122.415 120.400 -0.002 0.000 2.253 566 K HA 0.274 4.594 4.320 0.000 0.000 0.225 566 K C 1.309 177.923 176.600 0.023 0.000 1.037 566 K CA 0.742 57.034 56.287 0.008 0.000 0.928 566 K CB -1.063 31.450 32.500 0.021 0.000 1.057 566 K HN 0.593 nan 8.250 nan 0.000 0.462 567 S N 0.469 116.195 115.700 0.043 0.000 2.641 567 S HA 0.163 4.633 4.470 0.000 0.000 0.261 567 S C 1.369 175.996 174.600 0.045 0.000 1.257 567 S CA -0.265 57.962 58.200 0.046 0.000 0.983 567 S CB 1.222 64.455 63.200 0.054 0.000 0.990 567 S HN 0.142 nan 8.310 nan 0.000 0.572 568 S N 0.147 115.874 115.700 0.045 0.000 2.377 568 S HA -0.043 4.427 4.470 0.000 0.000 0.223 568 S C 1.785 176.404 174.600 0.032 0.000 1.030 568 S CA 0.875 59.102 58.200 0.045 0.000 0.970 568 S CB -0.838 62.399 63.200 0.061 0.000 0.830 568 S HN 0.664 nan 8.310 nan 0.000 0.473 569 L N 2.136 123.373 121.223 0.023 0.000 2.042 569 L HA -0.078 4.262 4.340 0.000 0.000 0.210 569 L C 1.985 178.905 176.870 0.083 0.000 1.076 569 L CA 1.893 56.740 54.840 0.012 0.000 0.749 569 L CB -1.064 40.998 42.059 0.005 0.000 0.893 569 L HN 0.128 nan 8.230 nan 0.000 0.432 570 S N -0.575 115.205 115.700 0.133 0.000 2.399 570 S HA -0.174 4.296 4.470 0.000 0.000 0.231 570 S C 2.073 176.803 174.600 0.217 0.000 1.022 570 S CA 1.388 59.734 58.200 0.245 0.000 0.983 570 S CB -0.427 62.904 63.200 0.218 0.000 0.803 570 S HN 0.516 nan 8.310 nan 0.000 0.480 571 R N 0.317 120.879 120.500 0.102 0.000 2.153 571 R HA 0.122 4.462 4.340 0.000 0.000 0.218 571 R C 1.855 178.196 176.300 0.069 0.000 1.072 571 R CA 0.692 56.822 56.100 0.051 0.000 0.990 571 R CB -0.156 30.150 30.300 0.010 0.000 0.889 571 R HN 0.309 nan 8.270 nan 0.000 0.452 572 I N 0.616 121.217 120.570 0.051 0.000 2.286 572 I HA -0.241 3.929 4.170 0.000 0.000 0.245 572 I C 2.008 178.149 176.117 0.040 0.000 1.104 572 I CA 1.018 62.328 61.300 0.017 0.000 1.397 572 I CB -0.087 37.875 38.000 -0.064 0.000 1.072 572 I HN 0.147 nan 8.210 nan 0.000 0.417 573 L N -0.952 120.336 121.223 0.109 0.000 2.012 573 L HA -0.293 4.047 4.340 0.000 0.000 0.210 573 L C 2.570 179.518 176.870 0.130 0.000 1.073 573 L CA 1.703 56.657 54.840 0.190 0.000 0.748 573 L CB -0.767 41.522 42.059 0.383 0.000 0.891 573 L HN 0.267 nan 8.230 nan 0.000 0.431 574 Y N -0.041 120.144 120.300 -0.191 0.000 2.207 574 Y HA -0.283 4.267 4.550 -0.000 0.000 0.287 574 Y C 2.671 178.363 175.900 -0.348 0.000 1.156 574 Y CA 1.859 59.539 58.100 -0.700 0.000 1.182 574 Y CB -0.028 38.015 38.460 -0.695 0.000 0.979 574 Y HN 0.079 nan 8.280 nan 0.000 0.521 575 S N -0.259 115.399 115.700 -0.070 0.000 2.461 575 S HA -0.043 4.427 4.470 0.000 0.000 0.228 575 S C 1.744 176.273 174.600 -0.118 0.000 1.005 575 S CA 0.915 59.067 58.200 -0.080 0.000 0.942 575 S CB -0.099 63.104 63.200 0.006 0.000 0.776 575 S HN 0.364 nan 8.310 nan 0.000 0.514 576 I N 0.982 121.498 120.570 -0.089 0.000 2.339 576 I HA -0.004 4.166 4.170 0.000 0.000 0.245 576 I C 2.608 178.675 176.117 -0.083 0.000 1.096 576 I CA 0.918 62.173 61.300 -0.075 0.000 1.408 576 I CB -1.611 36.366 38.000 -0.038 0.000 1.092 576 I HN 0.304 nan 8.210 nan 0.000 0.423 577 S N 1.079 116.737 115.700 -0.071 0.000 2.356 577 S HA -0.168 4.302 4.470 0.000 0.000 0.223 577 S C 1.862 176.386 174.600 -0.127 0.000 1.032 577 S CA 1.381 59.560 58.200 -0.035 0.000 1.005 577 S CB -0.049 63.245 63.200 0.156 0.000 0.867 577 S HN 0.361 nan 8.310 nan 0.000 0.449 578 K N -0.039 120.181 120.400 -0.299 0.000 2.374 578 K HA 0.254 4.574 4.320 0.000 0.000 0.196 578 K C -0.034 176.442 176.600 -0.206 0.000 1.023 578 K CA -0.062 56.042 56.287 -0.305 0.000 1.103 578 K CB 0.211 32.371 32.500 -0.567 0.000 0.848 578 K HN 0.286 nan 8.250 nan 0.000 0.528 579 R N 1.475 121.868 120.500 -0.179 0.000 3.422 579 R HA -0.166 4.174 4.340 0.000 0.000 0.267 579 R C -1.136 175.094 176.300 -0.117 0.000 1.074 579 R CA 0.749 56.765 56.100 -0.140 0.000 0.718 579 R CB -1.664 28.568 30.300 -0.113 0.000 1.157 579 R HN 0.275 nan 8.270 nan 0.000 0.440 580 E N -0.186 119.950 120.200 -0.107 0.000 2.255 580 E HA 0.161 4.511 4.350 0.000 0.000 0.256 580 E C 0.834 177.445 176.600 0.018 0.000 0.887 580 E CA -0.193 56.193 56.400 -0.024 0.000 0.782 580 E CB 1.595 31.289 29.700 -0.010 0.000 1.214 580 E HN 0.133 nan 8.360 nan 0.000 0.417 581 V N -0.370 119.573 119.914 0.047 0.000 3.306 581 V HA -0.064 4.056 4.120 0.000 0.000 0.264 581 V C 1.029 177.176 176.094 0.088 0.000 1.149 581 V CA 0.900 63.241 62.300 0.068 0.000 1.143 581 V CB -0.258 31.616 31.823 0.085 0.000 0.767 581 V HN 0.421 nan 8.190 nan 0.000 0.476 582 D N 1.563 122.021 120.400 0.095 0.000 2.149 582 D HA -0.241 4.399 4.640 0.000 0.000 0.194 582 D C 1.797 178.137 176.300 0.067 0.000 1.001 582 D CA 2.243 56.292 54.000 0.081 0.000 0.849 582 D CB -0.199 40.648 40.800 0.077 0.000 0.939 582 D HN 0.711 nan 8.370 nan 0.000 0.449 583 D N -0.924 119.522 120.400 0.077 0.000 2.103 583 D HA -0.082 4.558 4.640 0.000 0.000 0.199 583 D C 1.873 178.196 176.300 0.038 0.000 0.978 583 D CA 0.356 54.385 54.000 0.048 0.000 0.829 583 D CB -0.028 40.802 40.800 0.051 0.000 0.981 583 D HN 0.038 nan 8.370 nan 0.000 0.464 584 L N 0.015 121.274 121.223 0.060 0.000 2.083 584 L HA -0.098 4.242 4.340 0.000 0.000 0.209 584 L C 2.181 179.088 176.870 0.061 0.000 1.083 584 L CA 1.120 55.995 54.840 0.058 0.000 0.752 584 L CB -0.274 41.826 42.059 0.067 0.000 0.899 584 L HN 0.039 nan 8.230 nan 0.000 0.433 585 V N -0.542 119.410 119.914 0.063 0.000 2.295 585 V HA -0.271 3.849 4.120 0.000 0.000 0.246 585 V C 2.591 178.710 176.094 0.042 0.000 1.049 585 V CA 1.998 64.333 62.300 0.060 0.000 1.024 585 V CB -0.463 31.397 31.823 0.062 0.000 0.648 585 V HN 0.515 nan 8.190 nan 0.000 0.447 586 E N 0.179 120.399 120.200 0.034 0.000 2.122 586 E HA -0.069 4.281 4.350 0.000 0.000 0.190 586 E C 1.891 178.501 176.600 0.017 0.000 0.977 586 E CA 1.158 57.571 56.400 0.022 0.000 0.820 586 E CB -0.130 29.581 29.700 0.018 0.000 0.770 586 E HN 0.584 nan 8.360 nan 0.000 0.462 587 N N -0.358 118.351 118.700 0.015 0.000 2.282 587 N HA 0.040 4.780 4.740 0.000 0.000 0.185 587 N C -0.136 175.385 175.510 0.019 0.000 1.099 587 N CA -0.153 52.901 53.050 0.006 0.000 0.878 587 N CB 0.724 39.201 38.487 -0.017 0.000 0.993 587 N HN 0.133 nan 8.380 nan 0.000 0.481 588 L N 2.285 123.530 121.223 0.036 0.000 2.397 588 L HA 0.095 4.435 4.340 0.000 0.000 0.271 588 L C 0.332 177.239 176.870 0.062 0.000 1.148 588 L CA -0.215 54.658 54.840 0.055 0.000 0.825 588 L CB 0.494 42.601 42.059 0.080 0.000 1.117 588 L HN -0.015 nan 8.230 nan 0.000 0.456 589 D N 3.067 123.509 120.400 0.070 0.000 2.819 589 D HA -0.147 4.493 4.640 0.000 0.000 0.236 589 D C 1.021 177.369 176.300 0.079 0.000 1.181 589 D CA 0.567 54.611 54.000 0.074 0.000 0.855 589 D CB 0.753 41.604 40.800 0.084 0.000 1.146 589 D HN 0.408 nan 8.370 nan 0.000 0.540 590 V N 3.561 123.509 119.914 0.057 0.000 3.241 590 V HA -0.198 3.922 4.120 0.000 0.000 0.269 590 V C 2.098 178.207 176.094 0.026 0.000 1.151 590 V CA 2.164 64.473 62.300 0.014 0.000 1.158 590 V CB -0.415 31.378 31.823 -0.050 0.000 0.764 590 V HN 0.717 nan 8.190 nan 0.000 0.508 591 S N -1.214 114.542 115.700 0.093 0.000 2.470 591 S HA -0.041 4.429 4.470 0.000 0.000 0.225 591 S C 1.482 176.111 174.600 0.049 0.000 1.006 591 S CA 0.223 58.515 58.200 0.153 0.000 0.934 591 S CB -0.139 63.144 63.200 0.138 0.000 0.778 591 S HN 0.660 nan 8.310 nan 0.000 0.517 592 Q N 1.045 120.861 119.800 0.027 0.000 2.253 592 Q HA 0.062 4.402 4.340 0.000 0.000 0.210 592 Q C 1.210 177.137 176.000 -0.122 0.000 0.907 592 Q CA -0.013 55.741 55.803 -0.082 0.000 0.948 592 Q CB -0.333 28.528 28.738 0.205 0.000 1.033 592 Q HN 0.962 nan 8.270 nan 0.000 0.471 593 W N 0.541 121.749 121.300 -0.153 0.000 2.421 593 W HA -0.091 4.569 4.660 0.000 0.000 0.270 593 W C 0.690 177.136 176.519 -0.120 0.000 1.233 593 W CA 0.319 57.587 57.345 -0.128 0.000 1.226 593 W CB -0.351 28.999 29.460 -0.185 0.000 1.121 593 W HN 0.037 nan 8.180 nan 0.000 0.579 594 K N -0.037 119.706 120.400 -1.095 0.000 2.148 594 K HA -0.107 4.213 4.320 0.000 0.000 0.204 594 K C 1.802 178.153 176.600 -0.415 0.000 1.050 594 K CA 1.400 57.091 56.287 -0.994 0.000 0.942 594 K CB -0.520 31.290 32.500 -1.150 0.000 0.724 594 K HN -0.022 nan 8.250 nan 0.000 0.446 595 F N 1.302 121.111 119.950 -0.234 0.000 2.134 595 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 595 F C 2.056 177.819 175.800 -0.062 0.000 1.097 595 F CA 0.814 58.743 58.000 -0.118 0.000 1.264 595 F CB -0.719 38.233 39.000 -0.080 0.000 1.001 595 F HN -0.068 nan 8.300 nan 0.000 0.479 596 I N -1.334 119.329 120.570 0.155 0.000 2.286 596 I HA -0.277 3.893 4.170 0.000 0.000 0.248 596 I C 2.624 178.806 176.117 0.108 0.000 1.115 596 I CA 1.365 62.742 61.300 0.129 0.000 1.392 596 I CB -0.799 37.288 38.000 0.145 0.000 1.065 596 I HN 0.102 nan 8.210 nan 0.000 0.418 597 S N 0.880 116.634 115.700 0.090 0.000 2.356 597 S HA -0.181 4.289 4.470 0.000 0.000 0.223 597 S C 2.202 176.835 174.600 0.054 0.000 1.032 597 S CA 1.394 59.647 58.200 0.089 0.000 1.005 597 S CB -0.069 63.165 63.200 0.058 0.000 0.867 597 S HN 0.229 nan 8.310 nan 0.000 0.449 598 K N 1.253 121.671 120.400 0.029 0.000 2.063 598 K HA 0.032 4.352 4.320 0.000 0.000 0.208 598 K C 2.294 178.912 176.600 0.030 0.000 1.048 598 K CA 1.280 57.586 56.287 0.031 0.000 0.928 598 K CB -1.024 31.502 32.500 0.042 0.000 0.713 598 K HN 0.434 nan 8.250 nan 0.000 0.442 599 A N 1.551 124.395 122.820 0.040 0.000 1.978 599 A HA -0.168 4.152 4.320 0.000 0.000 0.220 599 A C 2.044 179.621 177.584 -0.011 0.000 1.170 599 A CA 1.296 53.339 52.037 0.010 0.000 0.636 599 A CB -0.422 18.594 19.000 0.026 0.000 0.810 599 A HN 0.167 nan 8.150 nan 0.000 0.448 600 I N -0.273 120.322 120.570 0.041 0.000 2.252 600 I HA -0.192 3.978 4.170 0.000 0.000 0.245 600 I C 2.472 178.632 176.117 0.073 0.000 1.102 600 I CA 1.133 62.485 61.300 0.087 0.000 1.385 600 I CB -1.597 36.489 38.000 0.145 0.000 1.064 600 I HN 0.407 nan 8.210 nan 0.000 0.414 601 Q N 0.758 120.591 119.800 0.054 0.000 2.167 601 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 601 Q C 1.711 177.716 176.000 0.009 0.000 0.970 601 Q CA 1.021 56.853 55.803 0.048 0.000 0.855 601 Q CB -0.353 28.408 28.738 0.039 0.000 0.911 601 Q HN 0.599 nan 8.270 nan 0.000 0.438 602 N N 0.202 118.885 118.700 -0.028 0.000 2.424 602 N HA -0.043 4.697 4.740 0.000 0.000 0.178 602 N C 1.646 177.084 175.510 -0.121 0.000 1.060 602 N CA 0.247 53.264 53.050 -0.055 0.000 0.901 602 N CB 0.204 38.663 38.487 -0.047 0.000 0.979 602 N HN 0.125 nan 8.380 nan 0.000 0.451 603 L N -0.233 120.856 121.223 -0.225 0.000 2.168 603 L HA 0.110 4.450 4.340 0.000 0.000 0.203 603 L C -0.251 176.287 176.870 -0.553 0.000 1.078 603 L CA 1.257 55.810 54.840 -0.480 0.000 0.780 603 L CB -0.132 41.474 42.059 -0.755 0.000 0.939 603 L HN -0.007 nan 8.230 nan 0.000 0.451 604 Y N -0.155 120.150 120.300 0.008 0.000 2.805 604 Y HA 0.404 4.954 4.550 0.000 0.000 0.339 604 Y C -1.853 174.052 175.900 0.009 0.000 1.012 604 Y CA -1.886 56.219 58.100 0.008 0.000 1.262 604 Y CB 0.487 38.954 38.460 0.011 0.000 1.100 604 Y HN 0.086 nan 8.280 nan 0.000 0.559 605 P HA 0.047 nan 4.420 nan 0.000 0.257 605 P C -0.220 177.121 177.300 0.068 0.000 1.241 605 P CA 0.582 63.723 63.100 0.069 0.000 0.816 605 P CB 0.517 32.237 31.700 0.033 0.000 1.150 606 N N -0.681 118.070 118.700 0.085 0.000 2.588 606 N HA 0.135 4.875 4.740 0.000 0.000 0.298 606 N C -1.015 174.535 175.510 0.068 0.000 1.718 606 N CA -0.219 52.869 53.050 0.063 0.000 0.888 606 N CB 0.374 38.888 38.487 0.044 0.000 1.389 606 N HN -0.202 nan 8.380 nan 0.000 0.491 607 D N 1.298 121.745 120.400 0.079 0.000 2.527 607 D HA 0.126 4.766 4.640 0.000 0.000 0.242 607 D C 0.462 176.751 176.300 -0.018 0.000 1.285 607 D CA -0.558 53.456 54.000 0.023 0.000 0.886 607 D CB 0.808 41.617 40.800 0.015 0.000 1.402 607 D HN 0.147 nan 8.370 nan 0.000 0.528 608 I N 2.245 122.810 120.570 -0.008 0.000 2.423 608 I HA -0.127 4.043 4.170 0.000 0.000 0.254 608 I C 1.911 178.000 176.117 -0.046 0.000 1.151 608 I CA 1.861 63.153 61.300 -0.013 0.000 1.421 608 I CB 0.244 38.242 38.000 -0.003 0.000 1.079 608 I HN 0.360 nan 8.210 nan 0.000 0.431 609 A N -0.465 122.313 122.820 -0.069 0.000 1.873 609 A HA -0.234 4.086 4.320 0.000 0.000 0.215 609 A C 2.288 179.788 177.584 -0.141 0.000 1.186 609 A CA 1.815 53.801 52.037 -0.084 0.000 0.616 609 A CB -0.667 18.289 19.000 -0.073 0.000 0.823 609 A HN 0.522 nan 8.150 nan 0.000 0.442 610 Q N -0.648 118.997 119.800 -0.258 0.000 2.212 610 Q HA 0.019 4.359 4.340 0.000 0.000 0.199 610 Q C 2.141 177.876 176.000 -0.442 0.000 0.950 610 Q CA 1.247 56.777 55.803 -0.456 0.000 0.863 610 Q CB -0.205 28.021 28.738 -0.852 0.000 0.944 610 Q HN 0.631 nan 8.270 nan 0.000 0.465 611 R N -0.112 120.216 120.500 -0.288 0.000 2.080 611 R HA -0.152 4.188 4.340 0.000 0.000 0.236 611 R C 1.363 177.668 176.300 0.008 0.000 1.137 611 R CA 1.788 57.873 56.100 -0.024 0.000 0.943 611 R CB -0.153 30.188 30.300 0.069 0.000 0.846 611 R HN 0.297 nan 8.270 nan 0.000 0.431 612 N N 0.766 119.459 118.700 -0.013 0.000 2.188 612 N HA -0.182 4.558 4.740 0.000 0.000 0.184 612 N C 1.490 177.008 175.510 0.014 0.000 1.018 612 N CA 1.189 54.247 53.050 0.014 0.000 0.858 612 N CB -0.291 38.202 38.487 0.009 0.000 0.989 612 N HN 0.404 nan 8.380 nan 0.000 0.426 613 E N -0.445 119.741 120.200 -0.023 0.000 2.209 613 E HA -0.126 4.224 4.350 0.000 0.000 0.196 613 E C 1.170 177.776 176.600 0.011 0.000 0.993 613 E CA 0.839 57.230 56.400 -0.016 0.000 0.819 613 E CB 0.162 29.830 29.700 -0.054 0.000 0.745 613 E HN 0.191 nan 8.360 nan 0.000 0.477 614 M N -0.451 119.162 119.600 0.023 0.000 2.545 614 M HA 0.049 4.529 4.480 0.000 0.000 0.264 614 M C 2.099 178.440 176.300 0.068 0.000 1.155 614 M CA 0.547 55.885 55.300 0.063 0.000 1.162 614 M CB -0.268 32.404 32.600 0.120 0.000 1.330 614 M HN 0.170 nan 8.290 nan 0.000 0.479 615 L N -0.338 120.927 121.223 0.069 0.000 2.275 615 L HA -0.143 4.197 4.340 0.000 0.000 0.215 615 L C 2.223 179.121 176.870 0.047 0.000 1.119 615 L CA 0.455 55.331 54.840 0.061 0.000 0.790 615 L CB -0.399 41.704 42.059 0.073 0.000 0.919 615 L HN 0.195 nan 8.230 nan 0.000 0.443 616 I N 0.053 120.670 120.570 0.079 0.000 2.277 616 I HA -0.214 3.956 4.170 0.000 0.000 0.243 616 I C 2.478 178.650 176.117 0.092 0.000 1.094 616 I CA 1.278 62.660 61.300 0.136 0.000 1.393 616 I CB -0.711 37.364 38.000 0.125 0.000 1.078 616 I HN 0.236 nan 8.210 nan 0.000 0.417 617 K N 0.572 121.006 120.400 0.057 0.000 2.152 617 K HA -0.209 4.111 4.320 0.000 0.000 0.206 617 K C 2.096 178.705 176.600 0.015 0.000 1.048 617 K CA 1.166 57.477 56.287 0.039 0.000 0.933 617 K CB 0.003 32.526 32.500 0.038 0.000 0.721 617 K HN 0.078 nan 8.250 nan 0.000 0.447 618 L N -0.077 121.147 121.223 0.001 0.000 2.068 618 L HA 0.081 4.421 4.340 0.000 0.000 0.204 618 L C 2.098 178.885 176.870 -0.139 0.000 1.076 618 L CA 1.928 56.748 54.840 -0.034 0.000 0.753 618 L CB -0.886 41.179 42.059 0.010 0.000 0.910 618 L HN 0.191 nan 8.230 nan 0.000 0.439 619 G N -0.871 107.801 108.800 -0.213 0.000 2.440 619 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 619 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 619 G C 1.251 175.922 174.900 -0.380 0.000 1.154 619 G CA 0.948 45.730 45.100 -0.529 0.000 0.767 619 G HN 0.417 nan 8.290 nan 0.000 0.552 620 D N -0.028 120.332 120.400 -0.066 0.000 2.123 620 D HA -0.088 4.552 4.640 0.000 0.000 0.196 620 D C 2.376 178.667 176.300 -0.016 0.000 0.992 620 D CA 0.699 54.732 54.000 0.055 0.000 0.833 620 D CB -0.251 40.601 40.800 0.086 0.000 0.954 620 D HN 0.292 nan 8.370 nan 0.000 0.455 621 R N 0.358 120.828 120.500 -0.050 0.000 2.070 621 R HA -0.063 4.277 4.340 0.000 0.000 0.233 621 R C 2.569 178.821 176.300 -0.080 0.000 1.137 621 R CA 0.717 56.788 56.100 -0.048 0.000 0.945 621 R CB -0.433 29.842 30.300 -0.042 0.000 0.845 621 R HN 0.164 nan 8.270 nan 0.000 0.430 622 L N 0.985 122.104 121.223 -0.173 0.000 2.043 622 L HA -0.254 4.086 4.340 0.000 0.000 0.212 622 L C 2.620 179.436 176.870 -0.090 0.000 1.075 622 L CA 1.726 56.433 54.840 -0.222 0.000 0.752 622 L CB -0.484 41.298 42.059 -0.462 0.000 0.891 622 L HN 0.184 nan 8.230 nan 0.000 0.432 623 K N 0.725 121.063 120.400 -0.104 0.000 2.063 623 K HA -0.257 4.063 4.320 0.000 0.000 0.208 623 K C 1.932 178.536 176.600 0.007 0.000 1.048 623 K CA 1.768 58.039 56.287 -0.026 0.000 0.928 623 K CB -0.288 32.233 32.500 0.034 0.000 0.713 623 K HN 0.266 nan 8.250 nan 0.000 0.442 624 E N -0.458 119.746 120.200 0.007 0.000 2.338 624 E HA -0.114 4.236 4.350 0.000 0.000 0.197 624 E C 0.220 176.833 176.600 0.023 0.000 1.007 624 E CA 0.679 57.088 56.400 0.016 0.000 0.849 624 E CB 0.087 29.795 29.700 0.014 0.000 0.774 624 E HN 0.353 nan 8.360 nan 0.000 0.506 625 N N -0.794 117.930 118.700 0.040 0.000 2.282 625 N HA 0.093 4.833 4.740 0.000 0.000 0.240 625 N C 0.400 175.962 175.510 0.087 0.000 1.182 625 N CA 0.675 53.773 53.050 0.079 0.000 0.874 625 N CB 1.520 40.076 38.487 0.114 0.000 1.126 625 N HN 0.240 nan 8.380 nan 0.000 0.516 626 G N 0.789 109.600 108.800 0.019 0.000 2.179 626 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 626 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 626 G C -0.245 174.559 174.900 -0.159 0.000 0.977 626 G CA 0.029 45.087 45.100 -0.069 0.000 0.641 626 G HN 0.522 nan 8.290 nan 0.000 0.533 627 H N 0.234 119.240 119.070 -0.106 0.000 2.982 627 H HA 0.466 5.022 4.556 -0.000 0.000 0.261 627 H C 1.444 176.668 175.328 -0.174 0.000 1.603 627 H CA 0.184 56.137 56.048 -0.158 0.000 1.398 627 H CB 0.598 30.198 29.762 -0.270 0.000 1.693 627 H HN 0.345 nan 8.280 nan 0.000 0.535 628 R N 1.381 121.856 120.500 -0.043 0.000 2.055 628 R HA -0.164 4.176 4.340 0.000 0.000 0.228 628 R C 1.761 178.028 176.300 -0.054 0.000 1.143 628 R CA 1.278 57.356 56.100 -0.036 0.000 0.945 628 R CB 0.207 30.506 30.300 -0.001 0.000 0.841 628 R HN 0.411 nan 8.270 nan 0.000 0.429 629 Q N 0.813 120.594 119.800 -0.033 0.000 2.181 629 Q HA -0.164 4.176 4.340 0.000 0.000 0.205 629 Q C 1.093 177.049 176.000 -0.073 0.000 0.980 629 Q CA 2.145 57.936 55.803 -0.019 0.000 0.862 629 Q CB -0.052 28.695 28.738 0.015 0.000 0.905 629 Q HN 0.384 nan 8.270 nan 0.000 0.429 630 D N -1.404 118.901 120.400 -0.159 0.000 2.249 630 D HA -0.063 4.577 4.640 0.000 0.000 0.205 630 D C 1.807 177.769 176.300 -0.564 0.000 0.962 630 D CA 1.198 54.949 54.000 -0.415 0.000 0.860 630 D CB -0.283 40.088 40.800 -0.716 0.000 0.955 630 D HN 0.382 nan 8.370 nan 0.000 0.505 631 S N 0.161 115.603 115.700 -0.429 0.000 2.428 631 S HA -0.031 4.439 4.470 0.000 0.000 0.230 631 S C 2.095 176.385 174.600 -0.516 0.000 1.014 631 S CA 0.331 58.211 58.200 -0.534 0.000 0.957 631 S CB -0.493 62.471 63.200 -0.394 0.000 0.784 631 S HN 0.198 nan 8.310 nan 0.000 0.499 632 L N 1.328 122.413 121.223 -0.229 0.000 2.072 632 L HA -0.064 4.276 4.340 0.000 0.000 0.205 632 L C 2.934 179.777 176.870 -0.045 0.000 1.079 632 L CA 1.543 56.331 54.840 -0.087 0.000 0.752 632 L CB -1.364 40.643 42.059 -0.086 0.000 0.906 632 L HN 0.377 nan 8.230 nan 0.000 0.436 633 T N 0.498 115.008 114.554 -0.074 0.000 2.699 633 T HA -0.223 4.127 4.350 0.000 0.000 0.268 633 T C 1.903 176.612 174.700 0.015 0.000 1.036 633 T CA 1.435 63.543 62.100 0.013 0.000 1.147 633 T CB -0.312 68.597 68.868 0.068 0.000 0.862 633 T HN 0.210 nan 8.240 nan 0.000 0.446 634 L N -1.020 120.132 121.223 -0.120 0.000 2.240 634 L HA 0.086 4.426 4.340 0.000 0.000 0.211 634 L C 2.314 179.168 176.870 -0.027 0.000 1.106 634 L CA 0.961 55.744 54.840 -0.094 0.000 0.793 634 L CB -0.458 41.470 42.059 -0.218 0.000 0.927 634 L HN 0.318 nan 8.230 nan 0.000 0.446 635 Y N -0.879 119.410 120.300 -0.018 0.000 2.263 635 Y HA -0.265 4.285 4.550 0.000 0.000 0.292 635 Y C 2.420 178.359 175.900 0.064 0.000 1.130 635 Y CA 0.352 58.449 58.100 -0.004 0.000 1.179 635 Y CB 0.090 38.512 38.460 -0.064 0.000 0.998 635 Y HN 0.126 nan 8.280 nan 0.000 0.532 636 L N 0.581 121.963 121.223 0.264 0.000 1.994 636 L HA -0.151 4.189 4.340 0.000 0.000 0.208 636 L C 2.421 179.369 176.870 0.131 0.000 1.071 636 L CA 2.088 57.075 54.840 0.246 0.000 0.745 636 L CB -1.078 41.140 42.059 0.265 0.000 0.892 636 L HN 0.095 nan 8.230 nan 0.000 0.431 637 A N -0.628 122.260 122.820 0.112 0.000 2.024 637 A HA -0.039 4.281 4.320 0.000 0.000 0.220 637 A C 2.238 179.868 177.584 0.077 0.000 1.164 637 A CA 1.623 53.710 52.037 0.084 0.000 0.643 637 A CB -1.016 18.036 19.000 0.087 0.000 0.806 637 A HN 0.602 nan 8.150 nan 0.000 0.451 638 A N -1.328 121.550 122.820 0.095 0.000 2.275 638 A HA 0.447 4.767 4.320 0.000 0.000 0.212 638 A C 1.504 179.128 177.584 0.067 0.000 1.201 638 A CA 0.889 52.977 52.037 0.085 0.000 0.843 638 A CB -0.982 18.086 19.000 0.113 0.000 0.873 638 A HN 1.876 nan 8.150 nan 0.000 0.492 639 G N -0.064 108.773 108.800 0.062 0.000 2.354 639 G HA2 -0.067 3.893 3.960 0.000 0.000 0.278 639 G HA3 -0.067 3.893 3.960 0.000 0.000 0.278 639 G C -0.007 174.908 174.900 0.025 0.000 0.953 639 G CA 0.666 45.779 45.100 0.023 0.000 1.346 639 G HN 1.283 nan 8.290 nan 0.000 0.467 640 S N 1.290 117.020 115.700 0.051 0.000 2.775 640 S HA 0.518 4.988 4.470 0.000 0.000 0.277 640 S C 1.227 175.841 174.600 0.023 0.000 1.156 640 S CA -0.895 57.316 58.200 0.019 0.000 1.081 640 S CB 0.608 63.808 63.200 -0.000 0.000 1.054 640 S HN 0.323 nan 8.310 nan 0.000 0.482 641 L N 3.440 124.690 121.223 0.045 0.000 2.056 641 L HA 0.022 4.362 4.340 0.000 0.000 0.207 641 L C 2.027 178.957 176.870 0.100 0.000 1.078 641 L CA 1.687 56.599 54.840 0.120 0.000 0.749 641 L CB -1.235 40.914 42.059 0.150 0.000 0.901 641 L HN 0.675 nan 8.230 nan 0.000 0.433 642 D N -0.009 120.407 120.400 0.028 0.000 2.133 642 D HA -0.204 4.436 4.640 0.000 0.000 0.195 642 D C 2.056 178.276 176.300 -0.134 0.000 0.997 642 D CA 1.077 55.066 54.000 -0.019 0.000 0.840 642 D CB 0.171 40.946 40.800 -0.042 0.000 0.947 642 D HN 0.268 nan 8.370 nan 0.000 0.452 643 K N 0.613 120.831 120.400 -0.303 0.000 2.167 643 K HA 0.004 4.324 4.320 0.000 0.000 0.203 643 K C 2.309 178.433 176.600 -0.793 0.000 1.052 643 K CA 0.174 56.058 56.287 -0.672 0.000 0.956 643 K CB -0.165 31.649 32.500 -1.143 0.000 0.735 643 K HN 0.091 nan 8.250 nan 0.000 0.451 644 V N 1.583 121.150 119.914 -0.578 0.000 2.358 644 V HA -0.190 3.930 4.120 0.000 0.000 0.246 644 V C 2.492 178.279 176.094 -0.512 0.000 1.047 644 V CA 1.819 63.738 62.300 -0.635 0.000 1.035 644 V CB -0.807 30.574 31.823 -0.737 0.000 0.658 644 V HN 0.225 nan 8.190 nan 0.000 0.452 645 A N 0.228 122.989 122.820 -0.100 0.000 1.892 645 A HA -0.252 4.067 4.320 0.000 0.000 0.218 645 A C 2.486 180.133 177.584 0.105 0.000 1.188 645 A CA 2.430 54.591 52.037 0.206 0.000 0.631 645 A CB -0.884 18.278 19.000 0.270 0.000 0.822 645 A HN 0.521 nan 8.150 nan 0.000 0.447 646 S N -0.020 115.651 115.700 -0.048 0.000 2.387 646 S HA -0.167 4.303 4.470 0.000 0.000 0.230 646 S C 1.707 176.303 174.600 -0.008 0.000 1.035 646 S CA 1.611 59.783 58.200 -0.046 0.000 1.014 646 S CB -0.403 62.725 63.200 -0.119 0.000 0.836 646 S HN 0.524 nan 8.310 nan 0.000 0.466 647 I N -0.539 119.987 120.570 -0.073 0.000 2.406 647 I HA -0.036 4.134 4.170 0.000 0.000 0.249 647 I C 1.866 178.085 176.117 0.170 0.000 1.122 647 I CA 0.657 61.947 61.300 -0.015 0.000 1.431 647 I CB -1.371 36.550 38.000 -0.133 0.000 1.087 647 I HN 0.381 nan 8.210 nan 0.000 0.424 648 W N 1.119 122.495 121.300 0.128 0.000 2.539 648 W HA 0.133 4.793 4.660 -0.000 0.000 0.281 648 W C 2.425 179.067 176.519 0.204 0.000 1.220 648 W CA 0.094 57.566 57.345 0.212 0.000 1.332 648 W CB -1.093 28.576 29.460 0.349 0.000 1.095 648 W HN 0.083 nan 8.180 nan 0.000 0.571 649 L N 0.847 122.281 121.223 0.351 0.000 2.141 649 L HA -0.193 4.147 4.340 0.000 0.000 0.209 649 L C 2.554 179.493 176.870 0.114 0.000 1.094 649 L CA 1.763 56.670 54.840 0.110 0.000 0.763 649 L CB -1.012 41.058 42.059 0.019 0.000 0.908 649 L HN -0.090 nan 8.230 nan 0.000 0.437 650 S N -0.792 114.985 115.700 0.129 0.000 2.428 650 S HA -0.139 4.331 4.470 0.000 0.000 0.230 650 S C 1.620 176.292 174.600 0.120 0.000 1.014 650 S CA 0.752 59.012 58.200 0.100 0.000 0.957 650 S CB -0.255 62.991 63.200 0.077 0.000 0.784 650 S HN 0.489 nan 8.310 nan 0.000 0.499 651 E N 0.014 120.312 120.200 0.164 0.000 2.478 651 E HA 0.180 4.530 4.350 0.000 0.000 0.194 651 E C 1.186 177.852 176.600 0.109 0.000 1.045 651 E CA -0.109 56.371 56.400 0.133 0.000 0.868 651 E CB -0.200 29.598 29.700 0.162 0.000 0.885 651 E HN 0.569 nan 8.360 nan 0.000 0.505 652 F N 2.597 122.538 119.950 -0.016 0.000 2.043 652 F HA -0.174 4.353 4.527 0.000 0.000 0.297 652 F C -0.920 174.841 175.800 -0.064 0.000 1.121 652 F CA 1.705 59.652 58.000 -0.088 0.000 1.199 652 F CB -0.814 38.069 39.000 -0.196 0.000 0.968 652 F HN 0.031 nan 8.300 nan 0.000 0.478 653 P HA -0.130 nan 4.420 nan 0.000 0.220 653 P C 1.016 178.287 177.300 -0.048 0.000 1.148 653 P CA 1.761 64.887 63.100 0.044 0.000 0.803 653 P CB -0.131 31.625 31.700 0.093 0.000 0.782 654 D N -0.968 119.409 120.400 -0.037 0.000 2.178 654 D HA -0.099 4.542 4.640 0.000 0.000 0.202 654 D C 1.736 177.979 176.300 -0.096 0.000 0.974 654 D CA 0.941 54.913 54.000 -0.047 0.000 0.841 654 D CB -0.119 40.672 40.800 -0.015 0.000 0.953 654 D HN 0.130 nan 8.370 nan 0.000 0.478 655 L N 1.006 122.128 121.223 -0.168 0.000 2.209 655 L HA -0.014 4.326 4.340 0.000 0.000 0.207 655 L C 2.167 178.875 176.870 -0.269 0.000 1.094 655 L CA 1.248 55.959 54.840 -0.215 0.000 0.790 655 L CB -0.129 41.772 42.059 -0.262 0.000 0.932 655 L HN -0.129 nan 8.230 nan 0.000 0.447 656 E N -0.675 119.305 120.200 -0.367 0.000 2.106 656 E HA -0.230 4.120 4.350 0.000 0.000 0.192 656 E C 1.369 177.878 176.600 -0.152 0.000 0.984 656 E CA 1.356 57.573 56.400 -0.305 0.000 0.806 656 E CB 0.112 29.613 29.700 -0.331 0.000 0.750 656 E HN 0.457 nan 8.360 nan 0.000 0.458 657 D N 0.226 120.558 120.400 -0.114 0.000 2.219 657 D HA -0.089 4.551 4.640 0.000 0.000 0.205 657 D C 1.513 177.777 176.300 -0.061 0.000 0.970 657 D CA 0.875 54.836 54.000 -0.065 0.000 0.851 657 D CB 0.062 40.835 40.800 -0.044 0.000 0.943 657 D HN 0.109 nan 8.370 nan 0.000 0.488 658 K N -0.239 120.116 120.400 -0.076 0.000 2.228 658 K HA 0.083 4.403 4.320 0.000 0.000 0.202 658 K C 1.949 178.512 176.600 -0.063 0.000 1.051 658 K CA 0.260 56.509 56.287 -0.062 0.000 0.960 658 K CB 0.165 32.627 32.500 -0.063 0.000 0.743 658 K HN 0.155 nan 8.250 nan 0.000 0.458 659 L N 0.669 121.843 121.223 -0.081 0.000 2.156 659 L HA -0.129 4.211 4.340 0.000 0.000 0.208 659 L C 2.345 179.184 176.870 -0.052 0.000 1.095 659 L CA 0.837 55.633 54.840 -0.073 0.000 0.770 659 L CB -0.176 41.824 42.059 -0.098 0.000 0.914 659 L HN 0.030 nan 8.230 nan 0.000 0.439 660 K N 1.077 121.448 120.400 -0.048 0.000 2.057 660 K HA -0.160 4.160 4.320 0.000 0.000 0.206 660 K C 1.874 178.460 176.600 -0.022 0.000 1.050 660 K CA 1.564 57.834 56.287 -0.029 0.000 0.935 660 K CB -0.050 32.436 32.500 -0.024 0.000 0.715 660 K HN 0.061 nan 8.250 nan 0.000 0.439 661 K N 0.097 120.481 120.400 -0.026 0.000 2.442 661 K HA -0.080 4.240 4.320 0.000 0.000 0.198 661 K C 0.258 176.846 176.600 -0.020 0.000 1.042 661 K CA 0.982 57.257 56.287 -0.021 0.000 0.958 661 K CB 0.006 32.493 32.500 -0.022 0.000 0.766 661 K HN 0.145 nan 8.250 nan 0.000 0.474 662 D N 1.156 121.542 120.400 -0.024 0.000 3.072 662 D HA 0.042 4.682 4.640 0.000 0.000 0.250 662 D C -0.828 175.462 176.300 -0.017 0.000 1.304 662 D CA -0.084 53.903 54.000 -0.022 0.000 0.861 662 D CB -0.568 40.214 40.800 -0.029 0.000 1.062 662 D HN 0.012 nan 8.370 nan 0.000 0.481 663 N N 1.161 119.854 118.700 -0.012 0.000 2.714 663 N HA -0.229 4.511 4.740 0.000 0.000 0.253 663 N C -0.767 174.740 175.510 -0.004 0.000 1.024 663 N CA 0.860 53.906 53.050 -0.007 0.000 0.726 663 N CB -0.781 37.702 38.487 -0.006 0.000 0.908 663 N HN 0.507 nan 8.380 nan 0.000 0.542 664 K N -0.540 119.858 120.400 -0.004 0.000 2.435 664 K HA 0.458 4.778 4.320 0.000 0.000 0.251 664 K C 0.463 177.070 176.600 0.012 0.000 0.954 664 K CA -0.751 55.537 56.287 0.002 0.000 0.820 664 K CB 1.637 34.131 32.500 -0.011 0.000 1.292 664 K HN 0.187 nan 8.250 nan 0.000 0.436 665 T N -1.348 113.224 114.554 0.031 0.000 2.788 665 T HA 0.166 4.516 4.350 0.000 0.000 0.287 665 T C 1.625 176.359 174.700 0.056 0.000 1.007 665 T CA -0.717 61.412 62.100 0.048 0.000 1.005 665 T CB 0.395 69.306 68.868 0.072 0.000 1.012 665 T HN 0.328 nan 8.240 nan 0.000 0.530 666 I N 0.277 120.885 120.570 0.064 0.000 2.208 666 I HA -0.123 4.047 4.170 0.000 0.000 0.245 666 I C 2.187 178.369 176.117 0.108 0.000 1.097 666 I CA 1.818 63.157 61.300 0.064 0.000 1.363 666 I CB -1.449 36.580 38.000 0.048 0.000 1.051 666 I HN 0.819 nan 8.210 nan 0.000 0.413 667 Y N 1.995 122.313 120.300 0.031 0.000 2.200 667 Y HA -0.207 4.343 4.550 0.000 0.000 0.290 667 Y C 2.538 178.490 175.900 0.086 0.000 1.137 667 Y CA 1.766 59.906 58.100 0.066 0.000 1.163 667 Y CB -0.229 38.251 38.460 0.033 0.000 0.988 667 Y HN 0.239 nan 8.280 nan 0.000 0.518 668 E N -0.018 120.194 120.200 0.019 0.000 2.077 668 E HA -0.192 4.158 4.350 0.000 0.000 0.193 668 E C 2.357 178.888 176.600 -0.116 0.000 0.989 668 E CA 0.993 57.351 56.400 -0.070 0.000 0.800 668 E CB -0.308 29.410 29.700 0.029 0.000 0.746 668 E HN 0.578 nan 8.360 nan 0.000 0.452 669 A N 0.849 123.633 122.820 -0.060 0.000 1.898 669 A HA -0.236 4.084 4.320 0.000 0.000 0.216 669 A C 1.952 179.487 177.584 -0.082 0.000 1.181 669 A CA 1.948 53.945 52.037 -0.067 0.000 0.620 669 A CB -0.713 18.265 19.000 -0.037 0.000 0.819 669 A HN 0.326 nan 8.150 nan 0.000 0.442 670 H N -0.432 118.545 119.070 -0.156 0.000 2.357 670 H HA -0.058 4.498 4.556 0.000 0.000 0.301 670 H C 2.375 177.587 175.328 -0.194 0.000 1.082 670 H CA 2.024 57.992 56.048 -0.133 0.000 1.342 670 H CB -0.161 29.541 29.762 -0.101 0.000 1.389 670 H HN 0.403 nan 8.280 nan 0.000 0.511 671 S N -0.918 114.511 115.700 -0.452 0.000 2.406 671 S HA -0.128 4.342 4.470 0.000 0.000 0.228 671 S C 2.047 176.488 174.600 -0.265 0.000 1.020 671 S CA 1.426 59.319 58.200 -0.511 0.000 0.965 671 S CB -0.165 62.536 63.200 -0.832 0.000 0.798 671 S HN 0.567 nan 8.310 nan 0.000 0.488 672 E N -0.210 119.868 120.200 -0.203 0.000 2.340 672 E HA 0.090 4.440 4.350 0.000 0.000 0.194 672 E C 1.971 178.510 176.600 -0.101 0.000 0.996 672 E CA 0.571 56.902 56.400 -0.116 0.000 0.869 672 E CB -0.568 29.074 29.700 -0.096 0.000 0.835 672 E HN 0.501 nan 8.360 nan 0.000 0.493 673 C N -0.225 118.987 119.300 -0.146 0.000 2.467 673 C HA 0.178 4.638 4.460 0.000 0.000 0.279 673 C C 2.300 177.278 174.990 -0.019 0.000 1.347 673 C CA 0.267 59.177 59.018 -0.180 0.000 1.748 673 C CB -1.026 26.493 27.740 -0.368 0.000 1.977 673 C HN 0.469 nan 8.230 nan 0.000 0.501 674 L N 0.029 121.270 121.223 0.030 0.000 2.023 674 L HA -0.091 4.249 4.340 0.000 0.000 0.205 674 L C 2.804 179.760 176.870 0.143 0.000 1.073 674 L CA 2.016 56.956 54.840 0.166 0.000 0.745 674 L CB -1.025 41.063 42.059 0.049 0.000 0.900 674 L HN 0.254 nan 8.230 nan 0.000 0.435 675 T N -0.831 113.801 114.554 0.130 0.000 2.624 675 T HA -0.280 4.070 4.350 0.000 0.000 0.268 675 T C 1.765 176.465 174.700 -0.000 0.000 1.041 675 T CA 1.718 63.907 62.100 0.148 0.000 1.159 675 T CB -0.264 68.678 68.868 0.124 0.000 0.863 675 T HN 0.313 nan 8.240 nan 0.000 0.434 676 E N 0.589 120.788 120.200 -0.001 0.000 2.021 676 E HA -0.167 4.183 4.350 0.000 0.000 0.200 676 E C 2.031 178.607 176.600 -0.039 0.000 1.015 676 E CA 1.458 57.838 56.400 -0.033 0.000 0.824 676 E CB -0.495 29.175 29.700 -0.050 0.000 0.762 676 E HN 0.499 nan 8.360 nan 0.000 0.454 677 F N 1.764 121.644 119.950 -0.118 0.000 2.027 677 F HA -0.282 4.245 4.527 0.000 0.000 0.297 677 F C 2.338 178.079 175.800 -0.099 0.000 1.129 677 F CA 1.881 59.827 58.000 -0.091 0.000 1.195 677 F CB -0.541 38.510 39.000 0.085 0.000 0.960 677 F HN 0.027 nan 8.300 nan 0.000 0.485 678 I N 0.885 121.257 120.570 -0.330 0.000 2.194 678 I HA -0.305 3.865 4.170 0.000 0.000 0.246 678 I C 2.392 178.297 176.117 -0.354 0.000 1.093 678 I CA 1.819 62.745 61.300 -0.624 0.000 1.355 678 I CB -1.563 35.662 38.000 -1.291 0.000 1.046 678 I HN 0.398 nan 8.210 nan 0.000 0.413 679 E N 0.036 120.081 120.200 -0.258 0.000 2.077 679 E HA -0.235 4.115 4.350 0.000 0.000 0.193 679 E C 2.378 178.942 176.600 -0.060 0.000 0.989 679 E CA 0.895 57.235 56.400 -0.099 0.000 0.800 679 E CB -0.146 29.519 29.700 -0.058 0.000 0.746 679 E HN 0.360 nan 8.360 nan 0.000 0.452 680 R N 0.128 120.545 120.500 -0.139 0.000 2.081 680 R HA -0.150 4.190 4.340 0.000 0.000 0.235 680 R C 2.238 178.512 176.300 -0.043 0.000 1.131 680 R CA 1.154 57.154 56.100 -0.168 0.000 0.960 680 R CB -0.285 29.769 30.300 -0.410 0.000 0.856 680 R HN 0.164 nan 8.270 nan 0.000 0.436 681 F N 1.211 121.024 119.950 -0.229 0.000 2.102 681 F HA -0.191 4.336 4.527 0.000 0.000 0.298 681 F C 2.119 178.024 175.800 0.176 0.000 1.105 681 F CA 2.115 60.133 58.000 0.030 0.000 1.239 681 F CB -0.390 38.486 39.000 -0.207 0.000 0.991 681 F HN -0.026 nan 8.300 nan 0.000 0.474 682 T N -0.085 114.610 114.554 0.236 0.000 2.746 682 T HA -0.157 4.193 4.350 0.000 0.000 0.267 682 T C 2.110 176.834 174.700 0.041 0.000 1.039 682 T CA 1.587 63.777 62.100 0.149 0.000 1.142 682 T CB -0.699 68.270 68.868 0.170 0.000 0.866 682 T HN 0.149 nan 8.240 nan 0.000 0.444 683 V N 0.847 120.817 119.914 0.092 0.000 2.427 683 V HA -0.065 4.055 4.120 0.000 0.000 0.248 683 V C 1.978 178.217 176.094 0.241 0.000 1.051 683 V CA 1.282 63.665 62.300 0.139 0.000 1.048 683 V CB -0.760 31.169 31.823 0.177 0.000 0.666 683 V HN 0.419 nan 8.190 nan 0.000 0.456 684 F N 0.933 120.936 119.950 0.089 0.000 2.259 684 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 684 F C 2.609 178.384 175.800 -0.041 0.000 1.088 684 F CA 1.397 59.466 58.000 0.115 0.000 1.358 684 F CB -0.251 38.845 39.000 0.160 0.000 1.040 684 F HN 0.104 nan 8.300 nan 0.000 0.505 685 S N 0.064 115.624 115.700 -0.233 0.000 2.419 685 S HA -0.223 4.247 4.470 0.000 0.000 0.233 685 S C 1.984 176.390 174.600 -0.323 0.000 1.016 685 S CA 1.606 59.593 58.200 -0.356 0.000 0.974 685 S CB -0.670 62.364 63.200 -0.277 0.000 0.786 685 S HN 0.576 nan 8.310 nan 0.000 0.492 686 N N 0.412 118.905 118.700 -0.345 0.000 2.216 686 N HA 0.062 4.802 4.740 0.000 0.000 0.183 686 N C 0.532 175.703 175.510 -0.565 0.000 1.017 686 N CA 1.112 53.863 53.050 -0.499 0.000 0.861 686 N CB -0.359 37.710 38.487 -0.696 0.000 0.986 686 N HN 0.480 nan 8.380 nan 0.000 0.428 687 F N 0.017 119.822 119.950 -0.242 0.000 2.701 687 F HA 0.390 4.917 4.527 0.000 0.000 0.295 687 F C 0.487 176.106 175.800 -0.302 0.000 1.165 687 F CA -0.199 57.666 58.000 -0.224 0.000 1.399 687 F CB 0.075 38.971 39.000 -0.173 0.000 0.996 687 F HN -0.032 nan 8.300 nan 0.000 0.513 688 I N -0.005 120.424 120.570 -0.234 0.000 3.002 688 I HA 0.380 4.550 4.170 0.000 0.000 0.310 688 I C -1.069 174.958 176.117 -0.150 0.000 1.087 688 I CA -0.918 60.237 61.300 -0.241 0.000 1.017 688 I CB 1.865 39.617 38.000 -0.414 0.000 1.226 688 I HN -0.099 nan 8.210 nan 0.000 0.443 689 N N 4.380 123.019 118.700 -0.102 0.000 2.569 689 N HA 0.611 5.351 4.740 0.000 0.000 0.254 689 N C -0.542 174.937 175.510 -0.052 0.000 1.004 689 N CA -0.361 52.649 53.050 -0.066 0.000 0.904 689 N CB 1.763 40.226 38.487 -0.040 0.000 1.165 689 N HN 0.932 nan 8.380 nan 0.000 0.513 695 N N 0.484 119.157 118.700 -0.044 0.000 2.305 695 N HA 0.086 4.826 4.740 0.000 0.000 0.248 695 N C 0.121 175.605 175.510 -0.044 0.000 1.290 695 N CA -0.547 52.477 53.050 -0.045 0.000 0.873 695 N CB 0.534 39.003 38.487 -0.030 0.000 1.261 695 N HN 0.288 nan 8.380 nan 0.000 0.504 696 N N 2.134 120.804 118.700 -0.049 0.000 2.427 696 N HA -0.020 4.720 4.740 0.000 0.000 0.269 696 N C 0.551 176.029 175.510 -0.052 0.000 1.235 696 N CA 0.432 53.456 53.050 -0.044 0.000 0.934 696 N CB 0.825 39.291 38.487 -0.034 0.000 1.121 696 N HN 0.306 nan 8.380 nan 0.000 0.480 697 E N 2.267 122.443 120.200 -0.041 0.000 2.160 697 E HA -0.242 4.108 4.350 0.000 0.000 0.195 697 E C 1.043 177.615 176.600 -0.046 0.000 0.991 697 E CA 1.025 57.402 56.400 -0.039 0.000 0.810 697 E CB 0.207 29.889 29.700 -0.029 0.000 0.742 697 E HN 0.702 nan 8.360 nan 0.000 0.466 698 Q N 0.183 119.952 119.800 -0.052 0.000 2.311 698 Q HA -0.103 4.237 4.340 0.000 0.000 0.203 698 Q C 2.092 178.042 176.000 -0.084 0.000 0.954 698 Q CA 0.330 56.088 55.803 -0.076 0.000 0.885 698 Q CB 0.204 28.894 28.738 -0.080 0.000 0.963 698 Q HN 0.176 nan 8.270 nan 0.000 0.471 699 L N 0.287 121.475 121.223 -0.059 0.000 2.162 699 L HA -0.092 4.248 4.340 0.000 0.000 0.205 699 L C 1.851 178.676 176.870 -0.075 0.000 1.086 699 L CA 1.046 55.854 54.840 -0.053 0.000 0.778 699 L CB -0.167 41.833 42.059 -0.098 0.000 0.928 699 L HN 0.175 nan 8.230 nan 0.000 0.446 700 I N 0.112 120.623 120.570 -0.099 0.000 2.315 700 I HA -0.191 3.979 4.170 0.000 0.000 0.248 700 I C 2.657 178.799 176.117 0.042 0.000 1.117 700 I CA 1.292 62.560 61.300 -0.055 0.000 1.404 700 I CB -2.019 35.951 38.000 -0.051 0.000 1.071 700 I HN 0.314 nan 8.210 nan 0.000 0.419 701 A N 0.993 123.814 122.820 0.001 0.000 1.940 701 A HA -0.186 4.134 4.320 0.000 0.000 0.219 701 A C 2.293 179.878 177.584 0.001 0.000 1.176 701 A CA 1.474 53.507 52.037 -0.007 0.000 0.631 701 A CB -0.315 18.653 19.000 -0.053 0.000 0.814 701 A HN 0.221 nan 8.150 nan 0.000 0.446 702 K N -1.170 119.225 120.400 -0.007 0.000 2.116 702 K HA 0.044 4.364 4.320 0.000 0.000 0.203 702 K C 1.596 178.283 176.600 0.145 0.000 1.052 702 K CA 0.732 57.002 56.287 -0.028 0.000 0.952 702 K CB -0.666 31.727 32.500 -0.178 0.000 0.729 702 K HN 0.473 nan 8.250 nan 0.000 0.446 703 F N 1.740 121.686 119.950 -0.008 0.000 2.095 703 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 703 F C 2.264 178.111 175.800 0.079 0.000 1.104 703 F CA 1.021 59.044 58.000 0.038 0.000 1.232 703 F CB -0.699 38.333 39.000 0.054 0.000 0.987 703 F HN -0.104 nan 8.300 nan 0.000 0.475 704 L N -0.407 120.956 121.223 0.233 0.000 2.042 704 L HA -0.248 4.092 4.340 0.000 0.000 0.210 704 L C 2.284 179.211 176.870 0.095 0.000 1.076 704 L CA 1.564 56.490 54.840 0.143 0.000 0.749 704 L CB -0.634 41.486 42.059 0.102 0.000 0.893 704 L HN 0.182 nan 8.230 nan 0.000 0.432 705 E N -0.731 119.521 120.200 0.087 0.000 2.110 705 E HA -0.249 4.101 4.350 0.000 0.000 0.193 705 E C 1.969 178.598 176.600 0.049 0.000 0.988 705 E CA 1.201 57.646 56.400 0.076 0.000 0.804 705 E CB -0.120 29.629 29.700 0.082 0.000 0.745 705 E HN 0.380 nan 8.360 nan 0.000 0.458 706 F N 1.123 120.995 119.950 -0.131 0.000 2.325 706 F HA -0.111 4.416 4.527 0.000 0.000 0.299 706 F C 1.784 177.453 175.800 -0.218 0.000 1.090 706 F CA 0.623 58.480 58.000 -0.237 0.000 1.392 706 F CB 0.217 38.960 39.000 -0.429 0.000 1.053 706 F HN -0.048 nan 8.300 nan 0.000 0.521 707 I N 0.300 120.848 120.570 -0.036 0.000 2.361 707 I HA -0.268 3.902 4.170 0.000 0.000 0.251 707 I C 1.826 177.873 176.117 -0.117 0.000 1.133 707 I CA 1.005 62.274 61.300 -0.051 0.000 1.413 707 I CB -1.517 36.523 38.000 0.067 0.000 1.073 707 I HN 0.217 nan 8.210 nan 0.000 0.424 708 N N 1.015 119.661 118.700 -0.090 0.000 2.207 708 N HA -0.031 4.709 4.740 0.000 0.000 0.182 708 N C 2.094 177.524 175.510 -0.134 0.000 1.020 708 N CA 0.843 53.848 53.050 -0.075 0.000 0.858 708 N CB -0.300 38.184 38.487 -0.005 0.000 0.991 708 N HN 0.305 nan 8.380 nan 0.000 0.427 709 L N 0.838 121.939 121.223 -0.203 0.000 2.042 709 L HA -0.171 4.169 4.340 0.000 0.000 0.210 709 L C 2.114 178.773 176.870 -0.351 0.000 1.076 709 L CA 1.224 55.911 54.840 -0.255 0.000 0.749 709 L CB -0.754 41.074 42.059 -0.386 0.000 0.893 709 L HN 0.192 nan 8.230 nan 0.000 0.432 710 T N -1.381 112.872 114.554 -0.502 0.000 2.770 710 T HA -0.143 4.207 4.350 0.000 0.000 0.263 710 T C 1.901 176.395 174.700 -0.344 0.000 1.039 710 T CA 1.798 63.624 62.100 -0.457 0.000 1.142 710 T CB -0.408 68.165 68.868 -0.492 0.000 0.868 710 T HN 0.528 nan 8.240 nan 0.000 0.435 711 T N 1.867 116.231 114.554 -0.317 0.000 2.788 711 T HA -0.137 4.213 4.350 0.000 0.000 0.268 711 T C 2.293 176.794 174.700 -0.332 0.000 1.044 711 T CA 1.482 63.347 62.100 -0.392 0.000 1.139 711 T CB -0.735 67.993 68.868 -0.234 0.000 0.867 711 T HN 0.508 nan 8.240 nan 0.000 0.454 712 S N 2.089 117.665 115.700 -0.207 0.000 2.447 712 S HA -0.121 4.349 4.470 0.000 0.000 0.233 712 S C 2.152 176.669 174.600 -0.138 0.000 1.006 712 S CA 1.286 59.404 58.200 -0.137 0.000 0.957 712 S CB -1.248 61.902 63.200 -0.084 0.000 0.773 712 S HN 0.797 nan 8.310 nan 0.000 0.507 713 T N -2.493 111.954 114.554 -0.178 0.000 3.100 713 T HA 0.424 4.774 4.350 0.000 0.000 0.253 713 T C 1.570 176.170 174.700 -0.166 0.000 1.118 713 T CA 0.760 62.773 62.100 -0.145 0.000 1.058 713 T CB -0.535 68.249 68.868 -0.140 0.000 0.953 713 T HN 1.242 nan 8.240 nan 0.000 0.515 714 G N 1.588 110.213 108.800 -0.290 0.000 2.143 714 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 714 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 714 G C 0.048 174.714 174.900 -0.391 0.000 0.991 714 G CA 0.017 44.901 45.100 -0.359 0.000 0.689 714 G HN 0.649 nan 8.290 nan 0.000 0.522 715 N N 0.387 118.858 118.700 -0.382 0.000 2.868 715 N HA 0.454 5.194 4.740 0.000 0.000 0.252 715 N C 1.147 176.534 175.510 -0.204 0.000 1.130 715 N CA -0.680 52.256 53.050 -0.189 0.000 1.026 715 N CB -0.323 38.098 38.487 -0.110 0.000 1.335 715 N HN 0.183 nan 8.380 nan 0.000 0.516 716 F N 0.409 120.373 119.950 0.023 0.000 2.325 716 F HA 0.025 4.552 4.527 0.000 0.000 0.299 716 F C 2.203 178.036 175.800 0.055 0.000 1.090 716 F CA 0.506 58.527 58.000 0.034 0.000 1.392 716 F CB 0.187 39.203 39.000 0.027 0.000 1.053 716 F HN 0.408 nan 8.300 nan 0.000 0.521 717 E N 0.485 120.819 120.200 0.223 0.000 2.072 717 E HA -0.206 4.144 4.350 0.000 0.000 0.191 717 E C 2.104 178.795 176.600 0.152 0.000 0.985 717 E CA 0.809 57.304 56.400 0.158 0.000 0.801 717 E CB -0.167 29.606 29.700 0.122 0.000 0.750 717 E HN 0.295 nan 8.360 nan 0.000 0.452 718 L N 0.091 121.406 121.223 0.152 0.000 2.156 718 L HA 0.023 4.363 4.340 0.000 0.000 0.208 718 L C 2.019 179.077 176.870 0.313 0.000 1.095 718 L CA 1.649 56.628 54.840 0.231 0.000 0.770 718 L CB -0.302 41.878 42.059 0.202 0.000 0.914 718 L HN 0.129 nan 8.230 nan 0.000 0.439 719 A N -1.548 121.382 122.820 0.184 0.000 1.897 719 A HA -0.141 4.179 4.320 0.000 0.000 0.215 719 A C 2.226 179.950 177.584 0.234 0.000 1.181 719 A CA 2.021 54.164 52.037 0.176 0.000 0.620 719 A CB -1.045 17.992 19.000 0.062 0.000 0.821 719 A HN 0.457 nan 8.150 nan 0.000 0.443 720 T N -0.384 114.292 114.554 0.204 0.000 2.708 720 T HA -0.133 4.217 4.350 0.000 0.000 0.266 720 T C 1.859 176.657 174.700 0.163 0.000 1.037 720 T CA 1.676 63.879 62.100 0.172 0.000 1.146 720 T CB -0.240 68.713 68.868 0.141 0.000 0.865 720 T HN 0.580 nan 8.240 nan 0.000 0.435 721 E N 0.382 120.674 120.200 0.153 0.000 2.118 721 E HA -0.078 4.272 4.350 0.000 0.000 0.195 721 E C 1.643 178.268 176.600 0.041 0.000 0.992 721 E CA 1.203 57.642 56.400 0.065 0.000 0.804 721 E CB -0.351 29.357 29.700 0.012 0.000 0.741 721 E HN 0.557 nan 8.360 nan 0.000 0.458 722 F N -0.379 119.663 119.950 0.154 0.000 2.234 722 F HA 0.007 4.534 4.527 -0.000 0.000 0.296 722 F C 1.933 177.893 175.800 0.267 0.000 1.089 722 F CA 0.630 58.762 58.000 0.221 0.000 1.343 722 F CB -0.057 39.044 39.000 0.169 0.000 1.040 722 F HN 0.013 nan 8.300 nan 0.000 0.498 723 L N -0.108 121.333 121.223 0.364 0.000 2.131 723 L HA -0.249 4.091 4.340 0.000 0.000 0.210 723 L C 1.890 178.868 176.870 0.179 0.000 1.092 723 L CA 0.924 55.917 54.840 0.255 0.000 0.759 723 L CB -0.596 41.578 42.059 0.191 0.000 0.903 723 L HN 0.128 nan 8.230 nan 0.000 0.435 724 N N -0.789 117.998 118.700 0.145 0.000 2.381 724 N HA -0.115 4.625 4.740 0.000 0.000 0.182 724 N C 1.920 177.474 175.510 0.074 0.000 1.025 724 N CA 1.013 54.115 53.050 0.087 0.000 0.888 724 N CB -0.140 38.381 38.487 0.058 0.000 0.965 724 N HN 0.157 nan 8.380 nan 0.000 0.438 725 S N 0.404 116.169 115.700 0.109 0.000 2.447 725 S HA 0.072 4.542 4.470 0.000 0.000 0.233 725 S C 0.913 175.533 174.600 0.032 0.000 1.006 725 S CA 0.341 58.592 58.200 0.086 0.000 0.957 725 S CB 0.042 63.352 63.200 0.185 0.000 0.773 725 S HN 0.214 nan 8.310 nan 0.000 0.507 726 L N 1.731 122.986 121.223 0.054 0.000 2.399 726 L HA 0.367 4.707 4.340 0.000 0.000 0.266 726 L C -2.502 174.373 176.870 0.009 0.000 1.114 726 L CA -2.420 52.422 54.840 0.002 0.000 0.804 726 L CB -0.240 41.845 42.059 0.043 0.000 1.146 726 L HN -0.149 nan 8.230 nan 0.000 0.451 727 P HA 0.021 nan 4.420 nan 0.000 0.267 727 P C -0.308 176.999 177.300 0.012 0.000 1.209 727 P CA -0.248 62.851 63.100 -0.001 0.000 0.763 727 P CB 0.549 32.243 31.700 -0.011 0.000 0.816 728 S N 1.066 116.775 115.700 0.016 0.000 3.811 728 S HA 0.114 4.583 4.470 0.000 0.000 0.205 728 S C 0.249 174.858 174.600 0.015 0.000 1.445 728 S CA -0.160 58.052 58.200 0.021 0.000 1.097 728 S CB -0.623 62.591 63.200 0.023 0.000 1.350 728 S HN 0.304 nan 8.310 nan 0.000 0.471 729 D N 0.849 121.257 120.400 0.013 0.000 2.457 729 D HA 0.049 4.689 4.640 0.000 0.000 0.254 729 D C 0.393 176.700 176.300 0.011 0.000 1.097 729 D CA 0.027 54.032 54.000 0.009 0.000 0.870 729 D CB -0.189 40.613 40.800 0.004 0.000 1.253 729 D HN 0.608 nan 8.370 nan 0.000 0.500 730 N N 2.316 121.024 118.700 0.014 0.000 2.497 730 N HA -0.040 4.700 4.740 0.000 0.000 0.268 730 N C 1.184 176.707 175.510 0.021 0.000 1.171 730 N CA 0.134 53.194 53.050 0.016 0.000 0.948 730 N CB 1.643 40.140 38.487 0.017 0.000 1.069 730 N HN 0.076 nan 8.380 nan 0.000 0.460 731 E N 3.244 123.455 120.200 0.018 0.000 2.110 731 E HA -0.227 4.123 4.350 0.000 0.000 0.193 731 E C 0.809 177.424 176.600 0.026 0.000 0.988 731 E CA 1.226 57.638 56.400 0.020 0.000 0.804 731 E CB -0.103 29.607 29.700 0.016 0.000 0.745 731 E HN 0.703 nan 8.360 nan 0.000 0.458 732 E N 0.940 121.156 120.200 0.027 0.000 2.072 732 E HA -0.132 4.218 4.350 0.000 0.000 0.191 732 E C 2.325 178.952 176.600 0.045 0.000 0.985 732 E CA 1.325 57.746 56.400 0.034 0.000 0.801 732 E CB 0.013 29.733 29.700 0.033 0.000 0.750 732 E HN 0.134 nan 8.360 nan 0.000 0.452 733 V N 1.832 121.774 119.914 0.048 0.000 2.343 733 V HA -0.264 3.856 4.120 0.000 0.000 0.247 733 V C 2.410 178.538 176.094 0.056 0.000 1.051 733 V CA 1.736 64.072 62.300 0.061 0.000 1.036 733 V CB -0.430 31.428 31.823 0.059 0.000 0.654 733 V HN 0.211 nan 8.190 nan 0.000 0.451 734 K N -0.140 120.286 120.400 0.043 0.000 2.063 734 K HA -0.200 4.120 4.320 0.000 0.000 0.208 734 K C 2.083 178.706 176.600 0.039 0.000 1.048 734 K CA 2.072 58.382 56.287 0.037 0.000 0.928 734 K CB -0.212 32.304 32.500 0.028 0.000 0.713 734 K HN 0.563 nan 8.250 nan 0.000 0.442 735 T N 1.040 115.617 114.554 0.039 0.000 2.896 735 T HA -0.037 4.313 4.350 0.000 0.000 0.263 735 T C 1.535 176.264 174.700 0.049 0.000 1.050 735 T CA 0.676 62.800 62.100 0.038 0.000 1.140 735 T CB -0.050 68.838 68.868 0.033 0.000 0.877 735 T HN 0.223 nan 8.240 nan 0.000 0.457 736 E N 1.671 121.906 120.200 0.058 0.000 2.110 736 E HA -0.081 4.269 4.350 0.000 0.000 0.193 736 E C 2.196 178.848 176.600 0.086 0.000 0.988 736 E CA 1.019 57.463 56.400 0.074 0.000 0.804 736 E CB -0.123 29.625 29.700 0.081 0.000 0.745 736 E HN 0.490 nan 8.360 nan 0.000 0.458 737 K N 0.331 120.778 120.400 0.079 0.000 2.026 737 K HA -0.099 4.221 4.320 0.000 0.000 0.208 737 K C 2.143 178.782 176.600 0.064 0.000 1.048 737 K CA 1.275 57.609 56.287 0.078 0.000 0.929 737 K CB -0.136 32.404 32.500 0.066 0.000 0.713 737 K HN 0.035 nan 8.250 nan 0.000 0.439 738 A N 1.298 124.148 122.820 0.051 0.000 1.930 738 A HA -0.151 4.169 4.320 0.000 0.000 0.217 738 A C 2.079 179.687 177.584 0.040 0.000 1.175 738 A CA 1.237 53.297 52.037 0.037 0.000 0.627 738 A CB -0.366 18.652 19.000 0.030 0.000 0.815 738 A HN 0.188 nan 8.150 nan 0.000 0.443 739 R N -0.558 119.975 120.500 0.056 0.000 2.115 739 R HA -0.039 4.301 4.340 0.000 0.000 0.226 739 R C 1.678 178.036 176.300 0.096 0.000 1.100 739 R CA 1.421 57.561 56.100 0.066 0.000 0.980 739 R CB -0.136 30.208 30.300 0.073 0.000 0.875 739 R HN 0.358 nan 8.270 nan 0.000 0.445 740 V N 0.779 120.769 119.914 0.126 0.000 2.788 740 V HA -0.143 3.977 4.120 0.000 0.000 0.251 740 V C 1.985 178.116 176.094 0.062 0.000 1.068 740 V CA 0.751 63.168 62.300 0.196 0.000 1.090 740 V CB -0.088 31.887 31.823 0.254 0.000 0.710 740 V HN 0.257 nan 8.190 nan 0.000 0.467 741 L N -0.195 121.049 121.223 0.035 0.000 2.027 741 L HA -0.073 4.267 4.340 0.000 0.000 0.206 741 L C 2.081 178.919 176.870 -0.054 0.000 1.074 741 L CA 2.015 56.852 54.840 -0.004 0.000 0.745 741 L CB -0.285 41.781 42.059 0.012 0.000 0.898 741 L HN 0.172 nan 8.230 nan 0.000 0.433 742 I N -0.563 119.979 120.570 -0.046 0.000 2.333 742 I HA -0.138 4.032 4.170 0.000 0.000 0.246 742 I C 2.504 178.545 176.117 -0.126 0.000 1.106 742 I CA 1.276 62.538 61.300 -0.064 0.000 1.411 742 I CB -0.695 37.286 38.000 -0.031 0.000 1.082 742 I HN 0.245 nan 8.210 nan 0.000 0.420 743 A N -0.077 122.646 122.820 -0.161 0.000 2.015 743 A HA -0.171 4.149 4.320 0.000 0.000 0.219 743 A C 2.412 179.624 177.584 -0.621 0.000 1.163 743 A CA 2.062 53.933 52.037 -0.277 0.000 0.646 743 A CB -0.728 18.200 19.000 -0.120 0.000 0.806 743 A HN 0.513 nan 8.150 nan 0.000 0.448 744 S N -0.457 114.819 115.700 -0.708 0.000 2.310 744 S HA 0.354 4.824 4.470 0.000 0.000 0.205 744 S C 1.451 175.864 174.600 -0.312 0.000 1.020 744 S CA 0.383 58.155 58.200 -0.715 0.000 0.939 744 S CB -1.319 61.535 63.200 -0.578 0.000 0.919 744 S HN 0.682 nan 8.310 nan 0.000 0.501 745 G N 0.000 108.683 108.800 -0.196 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 45.034 45.100 -0.110 0.000 0.502 745 G HN 0.000 nan 8.290 nan 0.000 0.925