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_F 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 0.000 176.239 176.519 -0.466 0.000 1.175 376 W CA 0.000 57.082 57.345 -0.439 0.000 1.226 376 W CB 0.000 29.032 29.460 -0.713 0.000 1.126 377 Y N 1.149 121.630 120.300 0.302 0.000 2.429 377 Y HA 0.532 5.082 4.550 0.000 0.000 0.342 377 Y C 0.820 176.785 175.900 0.107 0.000 1.004 377 Y CA -0.563 57.648 58.100 0.184 0.000 1.075 377 Y CB 1.741 40.278 38.460 0.129 0.000 1.214 377 Y HN 0.133 nan 8.280 nan 0.000 0.455 378 G N 2.373 111.324 108.800 0.251 0.000 2.438 378 G HA2 -0.193 3.767 3.960 0.000 0.000 0.272 378 G HA3 -0.193 3.767 3.960 0.000 0.000 0.272 378 G C -0.765 174.193 174.900 0.098 0.000 0.991 378 G CA -0.184 45.004 45.100 0.147 0.000 1.348 378 G HN 0.569 nan 8.290 nan 0.000 0.483 379 E N 1.090 121.335 120.200 0.075 0.000 2.227 379 E HA 0.655 5.005 4.350 0.000 0.000 0.268 379 E C -2.049 174.570 176.600 0.032 0.000 0.907 379 E CA -2.272 54.155 56.400 0.044 0.000 0.786 379 E CB 1.141 30.856 29.700 0.026 0.000 1.191 379 E HN 0.101 nan 8.360 nan 0.000 0.411 380 P HA 0.005 nan 4.420 nan 0.000 0.237 380 P C -1.373 175.932 177.300 0.009 0.000 1.149 380 P CA 0.441 63.550 63.100 0.014 0.000 1.254 380 P CB 0.015 31.720 31.700 0.009 0.000 1.382 381 S N 3.191 118.899 115.700 0.013 0.000 2.532 381 S HA 0.522 4.992 4.470 0.000 0.000 0.299 381 S C -1.699 172.905 174.600 0.006 0.000 1.105 381 S CA -1.664 56.541 58.200 0.007 0.000 1.018 381 S CB 1.226 64.434 63.200 0.013 0.000 1.021 381 S HN 0.015 nan 8.310 nan 0.000 0.483 382 P HA 0.140 nan 4.420 nan 0.000 0.218 382 P C 0.619 177.920 177.300 0.000 0.000 1.149 382 P CA 1.247 64.341 63.100 -0.010 0.000 0.817 382 P CB -0.075 31.608 31.700 -0.029 0.000 0.785 383 A N -1.523 121.296 122.820 -0.002 0.000 2.822 383 A HA -0.107 4.213 4.320 0.000 0.000 0.287 383 A C 0.807 178.396 177.584 0.009 0.000 1.479 383 A CA 0.321 52.365 52.037 0.013 0.000 0.779 383 A CB -2.315 16.731 19.000 0.075 0.000 1.022 383 A HN 0.463 nan 8.150 nan 0.000 0.532 384 A N 0.187 122.969 122.820 -0.063 0.000 2.553 384 A HA 0.433 4.753 4.320 0.000 0.000 0.258 384 A C 0.256 177.736 177.584 -0.174 0.000 1.069 384 A CA 0.877 52.847 52.037 -0.111 0.000 0.767 384 A CB -0.274 18.614 19.000 -0.186 0.000 0.997 384 A HN 0.833 nan 8.150 nan 0.000 0.512 385 H N 0.320 119.315 119.070 -0.125 0.000 2.502 385 H HA 0.495 5.052 4.556 0.000 0.000 0.338 385 H C -0.808 174.440 175.328 -0.134 0.000 1.155 385 H CA 0.198 56.209 56.048 -0.061 0.000 1.237 385 H CB 0.932 30.699 29.762 0.009 0.000 1.534 385 H HN 0.811 nan 8.280 nan 0.000 0.523 386 W N 1.079 122.461 121.300 0.137 0.000 2.381 386 W HA 0.604 5.265 4.660 0.000 0.000 0.329 386 W C -0.144 176.451 176.519 0.127 0.000 1.157 386 W CA -0.273 57.132 57.345 0.101 0.000 1.240 386 W CB 1.092 30.591 29.460 0.065 0.000 1.199 386 W HN 0.610 nan 8.180 nan 0.000 0.579 387 A N 2.336 125.409 122.820 0.423 0.000 2.524 387 A HA 0.658 4.979 4.320 0.000 0.000 0.286 387 A C -1.763 176.011 177.584 0.316 0.000 1.203 387 A CA -0.904 51.315 52.037 0.302 0.000 0.736 387 A CB 0.681 19.803 19.000 0.204 0.000 1.322 387 A HN 0.463 nan 8.150 nan 0.000 0.424 388 F N 1.208 121.227 119.950 0.116 0.000 2.541 388 F HA 0.451 4.979 4.527 0.000 0.000 0.378 388 F C 1.269 177.118 175.800 0.083 0.000 1.068 388 F CA 1.105 59.155 58.000 0.083 0.000 1.199 388 F CB 0.317 39.350 39.000 0.054 0.000 1.091 388 F HN 1.385 nan 8.300 nan 0.000 0.555 389 G N 3.355 111.868 108.800 -0.479 0.000 2.173 389 G HA2 0.078 4.039 3.960 0.000 0.000 0.174 389 G HA3 0.078 4.039 3.960 0.000 0.000 0.174 389 G C 0.817 175.660 174.900 -0.095 0.000 1.025 389 G CA 0.100 44.978 45.100 -0.370 0.000 0.706 389 G HN 1.991 nan 8.290 nan 0.000 0.499 390 G N -0.759 108.039 108.800 -0.003 0.000 2.233 390 G HA2 -0.334 3.626 3.960 0.000 0.000 0.270 390 G HA3 -0.334 3.626 3.960 0.000 0.000 0.270 390 G C 0.476 175.578 174.900 0.338 0.000 1.011 390 G CA 1.330 46.538 45.100 0.180 0.000 0.762 390 G HN 0.961 nan 8.290 nan 0.000 0.511 391 K N -0.798 119.747 120.400 0.240 0.000 2.270 391 K HA 0.514 4.835 4.320 0.000 0.000 0.276 391 K C -0.221 176.438 176.600 0.098 0.000 1.023 391 K CA -0.582 55.793 56.287 0.147 0.000 0.955 391 K CB 1.287 33.847 32.500 0.100 0.000 0.975 391 K HN 0.135 nan 8.250 nan 0.000 0.471 392 L N 4.007 125.174 121.223 -0.093 0.000 2.353 392 L HA 0.213 4.553 4.340 0.000 0.000 0.270 392 L C -1.054 175.720 176.870 -0.161 0.000 1.003 392 L CA -0.647 54.009 54.840 -0.307 0.000 0.862 392 L CB 1.420 43.151 42.059 -0.548 0.000 1.221 392 L HN 0.283 nan 8.230 nan 0.000 0.430 393 V N 4.862 124.724 119.914 -0.087 0.000 2.686 393 V HA 0.476 4.596 4.120 0.000 0.000 0.295 393 V C 0.004 176.072 176.094 -0.043 0.000 1.055 393 V CA -0.236 62.043 62.300 -0.035 0.000 1.050 393 V CB 0.914 32.743 31.823 0.011 0.000 0.984 393 V HN 0.885 nan 8.190 nan 0.000 0.482 394 Q N 3.192 122.972 119.800 -0.033 0.000 2.426 394 Q HA 0.627 4.967 4.340 0.000 0.000 0.278 394 Q C -1.484 174.509 176.000 -0.013 0.000 1.007 394 Q CA -0.984 54.803 55.803 -0.026 0.000 0.850 394 Q CB 1.808 30.509 28.738 -0.062 0.000 1.427 394 Q HN 0.537 nan 8.270 nan 0.000 0.391 395 I N 2.424 122.993 120.570 -0.001 0.000 2.634 395 I HA 0.147 4.317 4.170 0.000 0.000 0.284 395 I C 0.638 176.750 176.117 -0.008 0.000 1.124 395 I CA -0.029 61.271 61.300 -0.000 0.000 1.417 395 I CB 1.152 39.158 38.000 0.010 0.000 1.396 395 I HN 0.758 nan 8.210 nan 0.000 0.571 396 T N 2.768 117.318 114.554 -0.007 0.000 2.910 396 T HA 0.224 4.574 4.350 0.000 0.000 0.293 396 T C -1.768 172.928 174.700 -0.007 0.000 1.015 396 T CA -1.715 60.380 62.100 -0.010 0.000 1.094 396 T CB 1.180 70.043 68.868 -0.009 0.000 0.968 396 T HN 0.341 nan 8.240 nan 0.000 0.521 397 P HA -0.237 nan 4.420 nan 0.000 0.220 397 P C 1.476 178.774 177.300 -0.003 0.000 1.155 397 P CA 1.563 64.659 63.100 -0.006 0.000 0.880 397 P CB -0.037 31.659 31.700 -0.008 0.000 0.790 398 D N -1.437 118.962 120.400 -0.002 0.000 2.263 398 D HA -0.115 4.525 4.640 0.000 0.000 0.208 398 D C 1.507 177.809 176.300 0.003 0.000 0.971 398 D CA 1.624 55.624 54.000 0.000 0.000 0.867 398 D CB -0.834 39.966 40.800 -0.000 0.000 0.929 398 D HN 0.317 nan 8.370 nan 0.000 0.492 399 G N 0.724 109.526 108.800 0.003 0.000 2.176 399 G HA2 -0.287 3.673 3.960 0.000 0.000 0.232 399 G HA3 -0.287 3.673 3.960 0.000 0.000 0.232 399 G C 0.960 175.865 174.900 0.008 0.000 0.986 399 G CA 0.404 45.508 45.100 0.007 0.000 0.643 399 G HN 0.489 nan 8.290 nan 0.000 0.522 400 K N -0.131 120.271 120.400 0.005 0.000 2.477 400 K HA 0.443 4.763 4.320 0.000 0.000 0.208 400 K C 1.067 177.668 176.600 0.002 0.000 1.117 400 K CA 0.344 56.633 56.287 0.004 0.000 1.039 400 K CB 1.500 34.002 32.500 0.004 0.000 0.937 400 K HN 0.450 nan 8.250 nan 0.000 0.570 401 G N 0.256 109.057 108.800 0.000 0.000 2.685 401 G HA2 0.588 4.549 3.960 0.000 0.000 0.298 401 G HA3 0.588 4.549 3.960 0.000 0.000 0.298 401 G C -1.278 173.620 174.900 -0.003 0.000 1.277 401 G CA -0.477 44.622 45.100 -0.002 0.000 0.986 401 G HN -0.080 nan 8.290 nan 0.000 0.487 402 V N 0.115 120.026 119.914 -0.005 0.000 2.577 402 V HA 0.591 4.712 4.120 0.000 0.000 0.303 402 V C -0.170 175.917 176.094 -0.011 0.000 1.042 402 V CA -0.819 61.476 62.300 -0.007 0.000 0.872 402 V CB 1.545 33.364 31.823 -0.007 0.000 0.998 402 V HN 0.764 nan 8.190 nan 0.000 0.423 403 S N 5.593 121.284 115.700 -0.016 0.000 2.451 403 S HA 0.771 5.241 4.470 0.000 0.000 0.301 403 S C -0.748 173.836 174.600 -0.027 0.000 1.116 403 S CA -0.461 57.726 58.200 -0.021 0.000 1.093 403 S CB 0.509 63.692 63.200 -0.028 0.000 1.017 403 S HN 0.549 nan 8.310 nan 0.000 0.482 404 I N 4.832 125.389 120.570 -0.021 0.000 2.410 404 I HA 0.368 4.538 4.170 0.000 0.000 0.286 404 I C 0.385 176.490 176.117 -0.020 0.000 1.009 404 I CA -0.460 60.828 61.300 -0.020 0.000 1.111 404 I CB 1.996 39.993 38.000 -0.004 0.000 1.262 404 I HN 0.719 nan 8.210 nan 0.000 0.443 405 T N 1.352 115.886 114.554 -0.034 0.000 2.773 405 T HA 0.521 4.871 4.350 0.000 0.000 0.278 405 T C -0.435 174.260 174.700 -0.009 0.000 1.011 405 T CA -0.953 61.131 62.100 -0.025 0.000 1.014 405 T CB 1.714 70.559 68.868 -0.039 0.000 1.293 405 T HN 0.430 nan 8.240 nan 0.000 0.554 406 N N 1.577 120.280 118.700 0.006 0.000 2.727 406 N HA 0.444 5.184 4.740 0.000 0.000 0.252 406 N C -2.973 172.566 175.510 0.049 0.000 1.283 406 N CA -0.942 52.131 53.050 0.039 0.000 0.782 406 N CB 0.985 39.491 38.487 0.032 0.000 1.199 406 N HN 0.475 nan 8.380 nan 0.000 0.520 407 P HA 0.014 nan 4.420 nan 0.000 0.267 407 P C -0.320 177.042 177.300 0.103 0.000 1.209 407 P CA -0.187 62.958 63.100 0.076 0.000 0.763 407 P CB 0.565 32.320 31.700 0.093 0.000 0.816 408 K N 4.777 125.215 120.400 0.064 0.000 2.336 408 K HA 0.112 4.432 4.320 0.000 0.000 0.290 408 K C -0.269 176.369 176.600 0.064 0.000 1.067 408 K CA 0.122 56.441 56.287 0.052 0.000 0.962 408 K CB -0.446 32.072 32.500 0.030 0.000 1.008 408 K HN 0.260 nan 8.250 nan 0.000 0.467 409 I N 3.848 124.459 120.570 0.069 0.000 2.371 409 I HA 0.071 4.242 4.170 0.000 0.000 0.290 409 I C 0.224 176.359 176.117 0.029 0.000 1.028 409 I CA -0.215 61.122 61.300 0.062 0.000 1.345 409 I CB 0.719 38.748 38.000 0.048 0.000 1.407 409 I HN 0.604 nan 8.210 nan 0.000 0.501 410 S N 4.522 120.238 115.700 0.027 0.000 2.558 410 S HA 0.212 4.682 4.470 0.000 0.000 0.291 410 S C 1.349 175.951 174.600 0.003 0.000 1.306 410 S CA 0.547 58.755 58.200 0.014 0.000 1.056 410 S CB 0.446 63.655 63.200 0.014 0.000 0.836 410 S HN 1.097 nan 8.310 nan 0.000 0.504 411 G N 1.134 109.933 108.800 -0.001 0.000 2.175 411 G HA2 -0.211 3.749 3.960 0.000 0.000 0.265 411 G HA3 -0.211 3.749 3.960 0.000 0.000 0.265 411 G C -0.170 174.724 174.900 -0.011 0.000 0.979 411 G CA 0.305 45.401 45.100 -0.007 0.000 0.663 411 G HN 0.623 nan 8.290 nan 0.000 0.533 412 L N 0.325 121.543 121.223 -0.008 0.000 2.406 412 L HA 0.761 5.102 4.340 0.000 0.000 0.272 412 L C -0.520 176.345 176.870 -0.008 0.000 0.980 412 L CA -0.421 54.411 54.840 -0.013 0.000 0.831 412 L CB 1.387 43.434 42.059 -0.020 0.000 1.253 412 L HN 0.326 nan 8.230 nan 0.000 0.406 413 E N 2.141 122.335 120.200 -0.010 0.000 2.392 413 E HA 0.444 4.795 4.350 0.000 0.000 0.269 413 E C -0.806 175.787 176.600 -0.010 0.000 0.924 413 E CA -0.904 55.492 56.400 -0.008 0.000 0.784 413 E CB 2.002 31.697 29.700 -0.008 0.000 1.292 413 E HN 0.515 nan 8.360 nan 0.000 0.447 414 S N 1.676 117.370 115.700 -0.009 0.000 2.505 414 S HA 0.086 4.556 4.470 0.000 0.000 0.276 414 S C 0.122 174.718 174.600 -0.006 0.000 1.274 414 S CA -0.477 57.717 58.200 -0.009 0.000 1.053 414 S CB 0.122 63.316 63.200 -0.009 0.000 0.919 414 S HN 0.357 nan 8.310 nan 0.000 0.490 415 N N 2.871 121.570 118.700 -0.002 0.000 2.410 415 N HA 0.019 4.759 4.740 0.000 0.000 0.281 415 N C 0.989 176.501 175.510 0.003 0.000 1.241 415 N CA 0.201 53.253 53.050 0.003 0.000 0.998 415 N CB 0.285 38.780 38.487 0.013 0.000 1.376 415 N HN 0.541 nan 8.380 nan 0.000 0.490 416 T N 1.134 115.687 114.554 -0.002 0.000 2.668 416 T HA -0.152 4.198 4.350 0.000 0.000 0.262 416 T C 1.882 176.579 174.700 -0.005 0.000 1.045 416 T CA 2.244 64.340 62.100 -0.006 0.000 1.152 416 T CB -0.393 68.469 68.868 -0.010 0.000 0.864 416 T HN 0.634 nan 8.240 nan 0.000 0.419 417 T N 2.133 116.685 114.554 -0.003 0.000 2.665 417 T HA -0.144 4.206 4.350 0.000 0.000 0.268 417 T C 1.934 176.644 174.700 0.016 0.000 1.035 417 T CA 1.274 63.374 62.100 0.000 0.000 1.151 417 T CB -0.817 68.052 68.868 0.001 0.000 0.862 417 T HN 0.129 nan 8.240 nan 0.000 0.438 418 L N 1.453 122.698 121.223 0.037 0.000 1.994 418 L HA -0.012 4.328 4.340 0.000 0.000 0.208 418 L C 2.688 179.582 176.870 0.040 0.000 1.071 418 L CA 1.833 56.714 54.840 0.069 0.000 0.745 418 L CB -0.958 41.147 42.059 0.077 0.000 0.892 418 L HN 0.246 nan 8.230 nan 0.000 0.431 419 S N -0.689 115.023 115.700 0.019 0.000 2.370 419 S HA -0.262 4.208 4.470 0.000 0.000 0.226 419 S C 1.906 176.494 174.600 -0.020 0.000 1.033 419 S CA 1.625 59.828 58.200 0.004 0.000 1.011 419 S CB -0.390 62.810 63.200 0.001 0.000 0.852 419 S HN 0.580 nan 8.310 nan 0.000 0.457 420 E N 0.999 121.180 120.200 -0.032 0.000 2.107 420 E HA -0.039 4.311 4.350 0.000 0.000 0.191 420 E C 2.015 178.549 176.600 -0.111 0.000 0.982 420 E CA 0.790 57.156 56.400 -0.058 0.000 0.809 420 E CB -0.195 29.475 29.700 -0.049 0.000 0.756 420 E HN 0.491 nan 8.360 nan 0.000 0.459 421 A N 0.461 123.205 122.820 -0.127 0.000 2.119 421 A HA -0.081 4.239 4.320 0.000 0.000 0.217 421 A C 1.914 179.247 177.584 -0.419 0.000 1.153 421 A CA 0.638 52.494 52.037 -0.301 0.000 0.692 421 A CB -0.164 18.729 19.000 -0.178 0.000 0.799 421 A HN 0.333 nan 8.150 nan 0.000 0.458 422 L N -0.359 120.778 121.223 -0.144 0.000 2.416 422 L HA 0.121 4.462 4.340 0.000 0.000 0.216 422 L C 2.095 178.926 176.870 -0.064 0.000 1.098 422 L CA 1.917 56.727 54.840 -0.049 0.000 0.840 422 L CB -0.199 41.891 42.059 0.052 0.000 0.981 422 L HN 0.544 nan 8.230 nan 0.000 0.462 423 K N -2.248 118.104 120.400 -0.080 0.000 2.334 423 K HA 0.082 4.403 4.320 0.000 0.000 0.195 423 K C 1.273 177.823 176.600 -0.083 0.000 1.045 423 K CA 1.121 57.372 56.287 -0.061 0.000 1.004 423 K CB -0.258 32.218 32.500 -0.041 0.000 0.837 423 K HN 0.258 nan 8.250 nan 0.000 0.510 424 T N -1.879 112.595 114.554 -0.133 0.000 3.054 424 T HA 0.241 4.591 4.350 0.000 0.000 0.255 424 T C 0.332 174.916 174.700 -0.194 0.000 1.035 424 T CA -0.563 61.456 62.100 -0.135 0.000 0.941 424 T CB 0.108 68.903 68.868 -0.122 0.000 1.026 424 T HN 0.089 nan 8.240 nan 0.000 0.533 425 K N 0.936 121.152 120.400 -0.307 0.000 3.193 425 K HA -0.166 4.154 4.320 0.000 0.000 0.294 425 K C -0.567 175.673 176.600 -0.601 0.000 1.185 425 K CA 1.034 57.053 56.287 -0.447 0.000 0.866 425 K CB -1.913 30.518 32.500 -0.115 0.000 1.227 425 K HN 0.541 nan 8.250 nan 0.000 0.467 426 D N 0.080 120.153 120.400 -0.545 0.000 2.467 426 D HA 0.259 4.899 4.640 0.000 0.000 0.220 426 D C 0.411 176.498 176.300 -0.356 0.000 1.103 426 D CA -0.483 53.324 54.000 -0.321 0.000 0.886 426 D CB -0.190 40.512 40.800 -0.163 0.000 1.025 426 D HN 0.020 nan 8.370 nan 0.000 0.514 427 F N 1.796 121.762 119.950 0.027 0.000 2.765 427 F HA 0.123 4.650 4.527 0.000 0.000 0.302 427 F C 2.236 178.062 175.800 0.044 0.000 1.111 427 F CA -0.325 57.701 58.000 0.043 0.000 1.359 427 F CB 0.298 39.335 39.000 0.061 0.000 1.097 427 F HN 0.119 nan 8.300 nan 0.000 0.577 428 K N 0.915 121.403 120.400 0.145 0.000 2.020 428 K HA -0.154 4.166 4.320 0.000 0.000 0.212 428 K C -0.461 176.177 176.600 0.063 0.000 1.050 428 K CA 1.659 58.004 56.287 0.096 0.000 0.929 428 K CB -1.812 30.719 32.500 0.053 0.000 0.714 428 K HN 0.240 nan 8.250 nan 0.000 0.443 429 P HA -0.109 nan 4.420 nan 0.000 0.217 429 P C 1.694 178.998 177.300 0.007 0.000 1.150 429 P CA 0.846 63.952 63.100 0.010 0.000 0.832 429 P CB -0.015 31.681 31.700 -0.006 0.000 0.787 430 L N -0.829 120.421 121.223 0.045 0.000 2.083 430 L HA -0.151 4.189 4.340 0.000 0.000 0.209 430 L C 2.000 178.839 176.870 -0.051 0.000 1.083 430 L CA 1.387 56.246 54.840 0.033 0.000 0.752 430 L CB -0.509 41.642 42.059 0.154 0.000 0.899 430 L HN -0.131 nan 8.230 nan 0.000 0.433 431 I N -0.347 120.241 120.570 0.030 0.000 2.286 431 I HA -0.268 3.902 4.170 0.000 0.000 0.248 431 I C 2.157 178.215 176.117 -0.098 0.000 1.115 431 I CA 1.168 62.465 61.300 -0.006 0.000 1.392 431 I CB -1.776 36.303 38.000 0.132 0.000 1.065 431 I HN 0.354 nan 8.210 nan 0.000 0.418 432 N N 1.171 119.836 118.700 -0.057 0.000 2.043 432 N HA -0.194 4.546 4.740 0.000 0.000 0.193 432 N C 1.899 177.341 175.510 -0.113 0.000 1.037 432 N CA 1.355 54.366 53.050 -0.066 0.000 0.851 432 N CB -0.249 38.216 38.487 -0.037 0.000 1.027 432 N HN 0.437 nan 8.380 nan 0.000 0.422 433 Q N -0.159 119.562 119.800 -0.131 0.000 2.002 433 Q HA -0.056 4.285 4.340 0.000 0.000 0.204 433 Q C 1.929 177.774 176.000 -0.258 0.000 0.988 433 Q CA 1.022 56.730 55.803 -0.158 0.000 0.843 433 Q CB -0.061 28.596 28.738 -0.135 0.000 0.908 433 Q HN 0.226 nan 8.270 nan 0.000 0.420 434 R N 0.495 120.736 120.500 -0.431 0.000 2.152 434 R HA -0.093 4.247 4.340 0.000 0.000 0.232 434 R C 2.126 178.032 176.300 -0.656 0.000 1.117 434 R CA 0.670 56.304 56.100 -0.777 0.000 0.981 434 R CB -0.584 28.709 30.300 -1.679 0.000 0.870 434 R HN 0.220 nan 8.270 nan 0.000 0.451 435 L N 0.204 121.195 121.223 -0.386 0.000 2.217 435 L HA -0.061 4.279 4.340 0.000 0.000 0.211 435 L C 2.010 178.799 176.870 -0.134 0.000 1.107 435 L CA 1.055 55.782 54.840 -0.187 0.000 0.783 435 L CB 0.052 42.065 42.059 -0.078 0.000 0.919 435 L HN -0.154 nan 8.230 nan 0.000 0.442 436 V N -0.922 118.904 119.914 -0.146 0.000 2.446 436 V HA -0.071 4.050 4.120 0.000 0.000 0.244 436 V C 1.379 177.408 176.094 -0.108 0.000 1.039 436 V CA 0.884 63.123 62.300 -0.101 0.000 1.045 436 V CB -0.463 31.310 31.823 -0.084 0.000 0.681 436 V HN 0.300 nan 8.190 nan 0.000 0.459 437 K N 1.211 121.517 120.400 -0.156 0.000 3.226 437 K HA 0.270 4.590 4.320 0.000 0.000 0.268 437 K C -0.260 176.259 176.600 -0.134 0.000 1.217 437 K CA 0.142 56.348 56.287 -0.135 0.000 1.242 437 K CB 0.283 32.694 32.500 -0.149 0.000 1.389 437 K HN 0.280 nan 8.250 nan 0.000 0.406 438 V N 2.527 122.382 119.914 -0.099 0.000 2.481 438 V HA 0.174 4.294 4.120 0.000 0.000 0.286 438 V C 1.288 177.378 176.094 -0.006 0.000 1.042 438 V CA -0.672 61.600 62.300 -0.047 0.000 0.928 438 V CB 0.643 32.453 31.823 -0.022 0.000 0.986 438 V HN 0.269 nan 8.190 nan 0.000 0.462 439 I N 3.311 123.895 120.570 0.022 0.000 2.594 439 I HA 0.277 4.447 4.170 0.000 0.000 0.237 439 I C 0.591 176.724 176.117 0.027 0.000 1.071 439 I CA 0.641 61.954 61.300 0.022 0.000 1.427 439 I CB -0.742 37.275 38.000 0.028 0.000 1.218 439 I HN 0.683 nan 8.210 nan 0.000 0.444 440 D N 0.605 121.029 120.400 0.040 0.000 2.585 440 D HA 0.112 4.752 4.640 0.000 0.000 0.254 440 D C 0.102 176.427 176.300 0.043 0.000 1.067 440 D CA -0.378 53.643 54.000 0.034 0.000 1.090 440 D CB 1.743 42.560 40.800 0.028 0.000 1.408 440 D HN -0.083 nan 8.370 nan 0.000 0.554 441 D N 0.033 120.453 120.400 0.033 0.000 2.092 441 D HA -0.130 4.510 4.640 0.000 0.000 0.193 441 D C 2.115 178.437 176.300 0.036 0.000 0.994 441 D CA 1.231 55.251 54.000 0.033 0.000 0.828 441 D CB -0.465 40.350 40.800 0.024 0.000 0.963 441 D HN 0.228 nan 8.370 nan 0.000 0.450 442 V N 1.192 121.123 119.914 0.028 0.000 2.282 442 V HA -0.292 3.829 4.120 0.000 0.000 0.249 442 V C 2.187 178.296 176.094 0.026 0.000 1.057 442 V CA 2.066 64.377 62.300 0.019 0.000 1.032 442 V CB -0.691 31.139 31.823 0.011 0.000 0.645 442 V HN 0.182 nan 8.190 nan 0.000 0.447 443 N N -0.355 118.377 118.700 0.054 0.000 2.309 443 N HA -0.191 4.549 4.740 0.000 0.000 0.182 443 N C 1.832 177.453 175.510 0.186 0.000 1.018 443 N CA 1.425 54.539 53.050 0.106 0.000 0.876 443 N CB -0.037 38.533 38.487 0.138 0.000 0.972 443 N HN 0.620 nan 8.380 nan 0.000 0.434 444 E N 0.126 120.407 120.200 0.136 0.000 2.051 444 E HA -0.120 4.230 4.350 0.000 0.000 0.189 444 E C 1.447 178.120 176.600 0.122 0.000 0.979 444 E CA 0.859 57.349 56.400 0.149 0.000 0.803 444 E CB 0.033 29.786 29.700 0.088 0.000 0.761 444 E HN 0.448 nan 8.360 nan 0.000 0.451 445 E N 0.460 120.698 120.200 0.063 0.000 2.153 445 E HA -0.197 4.153 4.350 0.000 0.000 0.194 445 E C 1.571 178.163 176.600 -0.014 0.000 0.988 445 E CA 1.258 57.676 56.400 0.031 0.000 0.811 445 E CB 0.005 29.717 29.700 0.020 0.000 0.746 445 E HN 0.275 nan 8.360 nan 0.000 0.466 446 D N -0.482 119.888 120.400 -0.050 0.000 2.178 446 D HA -0.141 4.500 4.640 0.000 0.000 0.201 446 D C 1.196 177.309 176.300 -0.313 0.000 0.980 446 D CA 0.867 54.743 54.000 -0.207 0.000 0.842 446 D CB -0.159 40.479 40.800 -0.270 0.000 0.948 446 D HN 0.317 nan 8.370 nan 0.000 0.472 447 W N 0.741 122.009 121.300 -0.054 0.000 2.630 447 W HA 0.108 4.768 4.660 0.000 0.000 0.271 447 W C 2.109 178.594 176.519 -0.058 0.000 1.244 447 W CA -0.272 57.040 57.345 -0.055 0.000 1.353 447 W CB -0.044 29.394 29.460 -0.036 0.000 1.080 447 W HN -0.127 nan 8.180 nan 0.000 0.594 448 N N 0.844 119.633 118.700 0.148 0.000 2.120 448 N HA -0.167 4.574 4.740 0.000 0.000 0.188 448 N C 1.687 177.187 175.510 -0.017 0.000 1.024 448 N CA 1.535 54.627 53.050 0.069 0.000 0.852 448 N CB -0.916 37.606 38.487 0.058 0.000 1.003 448 N HN 0.158 nan 8.380 nan 0.000 0.424 449 L N 1.219 122.385 121.223 -0.095 0.000 2.083 449 L HA -0.008 4.332 4.340 0.000 0.000 0.209 449 L C 1.962 178.633 176.870 -0.331 0.000 1.083 449 L CA 1.279 55.959 54.840 -0.267 0.000 0.752 449 L CB -0.611 41.280 42.059 -0.281 0.000 0.899 449 L HN 0.082 nan 8.230 nan 0.000 0.433 450 L N -0.632 120.453 121.223 -0.231 0.000 2.217 450 L HA -0.127 4.214 4.340 0.000 0.000 0.211 450 L C 2.602 179.422 176.870 -0.082 0.000 1.107 450 L CA 1.231 55.948 54.840 -0.206 0.000 0.783 450 L CB -0.422 41.488 42.059 -0.248 0.000 0.919 450 L HN 0.449 nan 8.230 nan 0.000 0.442 451 E N 0.174 120.370 120.200 -0.008 0.000 2.072 451 E HA -0.195 4.155 4.350 0.000 0.000 0.190 451 E C 2.023 178.613 176.600 -0.017 0.000 0.982 451 E CA 0.775 57.191 56.400 0.026 0.000 0.803 451 E CB 0.280 30.016 29.700 0.060 0.000 0.755 451 E HN 0.312 nan 8.360 nan 0.000 0.453 452 K N 0.456 120.814 120.400 -0.070 0.000 2.063 452 K HA -0.173 4.147 4.320 0.000 0.000 0.208 452 K C 2.193 178.728 176.600 -0.108 0.000 1.048 452 K CA 0.691 56.935 56.287 -0.072 0.000 0.928 452 K CB -0.349 32.066 32.500 -0.142 0.000 0.713 452 K HN 0.173 nan 8.250 nan 0.000 0.442 453 L N 1.105 122.194 121.223 -0.224 0.000 2.201 453 L HA -0.076 4.264 4.340 0.000 0.000 0.212 453 L C 2.490 179.320 176.870 -0.067 0.000 1.105 453 L CA 1.298 56.029 54.840 -0.182 0.000 0.775 453 L CB -0.458 41.444 42.059 -0.262 0.000 0.913 453 L HN 0.087 nan 8.230 nan 0.000 0.440 454 S N -1.615 114.065 115.700 -0.033 0.000 2.356 454 S HA -0.078 4.392 4.470 0.000 0.000 0.219 454 S C 1.998 176.622 174.600 0.040 0.000 1.036 454 S CA 0.776 58.994 58.200 0.029 0.000 0.965 454 S CB -0.030 63.210 63.200 0.066 0.000 0.864 454 S HN 0.326 nan 8.310 nan 0.000 0.471 455 M N 1.228 120.848 119.600 0.034 0.000 2.062 455 M HA -0.095 4.386 4.480 0.000 0.000 0.259 455 M C 1.722 178.048 176.300 0.042 0.000 1.076 455 M CA 1.906 57.230 55.300 0.040 0.000 1.122 455 M CB -0.497 32.127 32.600 0.040 0.000 1.312 455 M HN 0.331 nan 8.290 nan 0.000 0.412 456 D N -0.463 119.966 120.400 0.049 0.000 2.110 456 D HA 0.139 4.779 4.640 0.000 0.000 0.202 456 D C 1.068 177.402 176.300 0.056 0.000 0.975 456 D CA 1.330 55.366 54.000 0.060 0.000 0.839 456 D CB -0.269 40.587 40.800 0.094 0.000 0.996 456 D HN 0.477 nan 8.370 nan 0.000 0.464 457 G N -0.859 107.973 108.800 0.052 0.000 2.406 457 G HA2 -0.122 3.838 3.960 0.000 0.000 0.680 457 G HA3 -0.122 3.838 3.960 0.000 0.000 0.680 457 G C 0.499 175.435 174.900 0.060 0.000 1.338 457 G CA 0.163 45.290 45.100 0.045 0.000 0.941 457 G HN 0.057 nan 8.290 nan 0.000 0.633 458 T N -1.200 113.378 114.554 0.039 0.000 2.708 458 T HA -0.099 4.252 4.350 0.000 0.000 0.266 458 T C 1.816 176.571 174.700 0.092 0.000 1.037 458 T CA 2.451 64.579 62.100 0.048 0.000 1.146 458 T CB -0.260 68.615 68.868 0.013 0.000 0.865 458 T HN 0.567 nan 8.240 nan 0.000 0.435 459 E N -0.360 119.877 120.200 0.061 0.000 2.152 459 E HA -0.097 4.253 4.350 0.000 0.000 0.192 459 E C 2.012 178.641 176.600 0.049 0.000 0.983 459 E CA 0.769 57.198 56.400 0.047 0.000 0.818 459 E CB 0.073 29.789 29.700 0.027 0.000 0.758 459 E HN 0.519 nan 8.360 nan 0.000 0.467 460 E N -0.222 120.017 120.200 0.066 0.000 2.358 460 E HA -0.113 4.238 4.350 0.000 0.000 0.195 460 E C 1.566 178.213 176.600 0.079 0.000 1.010 460 E CA 0.254 56.686 56.400 0.055 0.000 0.856 460 E CB -0.171 29.561 29.700 0.054 0.000 0.795 460 E HN 0.297 nan 8.360 nan 0.000 0.504 461 F N 1.090 121.027 119.950 -0.022 0.000 2.234 461 F HA -0.008 4.519 4.527 0.000 0.000 0.296 461 F C 1.941 177.718 175.800 -0.038 0.000 1.089 461 F CA 0.681 58.664 58.000 -0.028 0.000 1.343 461 F CB -0.070 38.912 39.000 -0.030 0.000 1.040 461 F HN -0.114 nan 8.300 nan 0.000 0.498 462 L N 0.362 121.562 121.223 -0.039 0.000 2.017 462 L HA -0.239 4.101 4.340 0.000 0.000 0.208 462 L C 2.398 179.148 176.870 -0.200 0.000 1.073 462 L CA 1.589 56.349 54.840 -0.133 0.000 0.745 462 L CB -0.825 41.221 42.059 -0.022 0.000 0.894 462 L HN 0.015 nan 8.230 nan 0.000 0.432 463 K N -0.247 120.073 120.400 -0.133 0.000 2.281 463 K HA -0.228 4.092 4.320 0.000 0.000 0.203 463 K C 1.957 178.451 176.600 -0.176 0.000 1.046 463 K CA 1.341 57.550 56.287 -0.129 0.000 0.938 463 K CB -0.006 32.452 32.500 -0.070 0.000 0.737 463 K HN 0.346 nan 8.250 nan 0.000 0.458 464 E N -0.703 119.352 120.200 -0.241 0.000 2.307 464 E HA 0.027 4.377 4.350 0.000 0.000 0.195 464 E C 1.523 177.911 176.600 -0.353 0.000 0.975 464 E CA 0.291 56.537 56.400 -0.256 0.000 0.878 464 E CB 0.311 29.881 29.700 -0.217 0.000 0.845 464 E HN 0.280 nan 8.360 nan 0.000 0.488 465 A N 0.273 122.781 122.820 -0.520 0.000 2.044 465 A HA 0.118 4.438 4.320 0.000 0.000 0.213 465 A C 1.692 179.086 177.584 -0.317 0.000 1.169 465 A CA 0.178 51.920 52.037 -0.491 0.000 0.724 465 A CB 0.025 18.573 19.000 -0.753 0.000 0.840 465 A HN 0.189 nan 8.150 nan 0.000 0.463 466 L N 0.064 121.105 121.223 -0.304 0.000 2.611 466 L HA 0.288 4.628 4.340 0.000 0.000 0.229 466 L C 0.976 177.592 176.870 -0.423 0.000 1.137 466 L CA -0.167 54.496 54.840 -0.294 0.000 0.901 466 L CB -0.185 41.731 42.059 -0.238 0.000 1.098 466 L HN 0.339 nan 8.230 nan 0.000 0.456 467 A N -0.180 122.418 122.820 -0.371 0.000 2.316 467 A HA 0.587 4.907 4.320 0.000 0.000 0.284 467 A C -0.109 177.245 177.584 -0.384 0.000 1.115 467 A CA -0.462 51.330 52.037 -0.408 0.000 0.812 467 A CB 0.285 19.163 19.000 -0.203 0.000 1.064 467 A HN 0.085 nan 8.150 nan 0.000 0.489 468 F N 0.527 120.454 119.950 -0.039 0.000 2.188 468 F HA 0.198 4.725 4.527 0.000 0.000 0.279 468 F C 1.012 176.795 175.800 -0.029 0.000 1.210 468 F CA -0.327 57.654 58.000 -0.031 0.000 1.200 468 F CB 0.069 39.055 39.000 -0.024 0.000 1.552 468 F HN 0.506 nan 8.300 nan 0.000 0.507 509 N N -0.137 118.559 118.700 -0.007 0.000 2.216 509 N HA -0.053 4.688 4.740 0.000 0.000 0.183 509 N C 2.053 177.553 175.510 -0.017 0.000 1.017 509 N CA 0.775 53.819 53.050 -0.010 0.000 0.861 509 N CB 0.146 38.628 38.487 -0.009 0.000 0.986 509 N HN 0.460 nan 8.380 nan 0.000 0.428 510 I N 1.476 122.037 120.570 -0.015 0.000 2.127 510 I HA -0.249 3.921 4.170 0.000 0.000 0.241 510 I C 2.346 178.450 176.117 -0.022 0.000 1.075 510 I CA 1.358 62.647 61.300 -0.018 0.000 1.334 510 I CB -0.307 37.686 38.000 -0.013 0.000 1.040 510 I HN 0.143 nan 8.210 nan 0.000 0.405 511 E N 0.309 120.499 120.200 -0.017 0.000 2.268 511 E HA -0.226 4.125 4.350 0.000 0.000 0.195 511 E C 2.109 178.696 176.600 -0.022 0.000 0.995 511 E CA 0.979 57.369 56.400 -0.017 0.000 0.836 511 E CB 0.046 29.739 29.700 -0.011 0.000 0.763 511 E HN 0.614 nan 8.360 nan 0.000 0.491 512 Q N -0.901 118.885 119.800 -0.023 0.000 2.269 512 Q HA -0.028 4.312 4.340 0.000 0.000 0.201 512 Q C 1.938 177.906 176.000 -0.053 0.000 0.946 512 Q CA 1.078 56.864 55.803 -0.029 0.000 0.877 512 Q CB 0.341 29.068 28.738 -0.018 0.000 0.963 512 Q HN 0.162 nan 8.270 nan 0.000 0.472 513 T N 1.053 115.574 114.554 -0.055 0.000 2.777 513 T HA -0.109 4.241 4.350 0.000 0.000 0.266 513 T C 1.744 176.391 174.700 -0.089 0.000 1.040 513 T CA 0.868 62.920 62.100 -0.079 0.000 1.141 513 T CB -0.109 68.723 68.868 -0.061 0.000 0.868 513 T HN 0.110 nan 8.240 nan 0.000 0.444 514 I N 1.642 122.175 120.570 -0.063 0.000 2.208 514 I HA -0.195 3.975 4.170 0.000 0.000 0.245 514 I C 2.633 178.708 176.117 -0.069 0.000 1.097 514 I CA 1.096 62.361 61.300 -0.058 0.000 1.363 514 I CB -0.493 37.483 38.000 -0.039 0.000 1.051 514 I HN 0.134 nan 8.210 nan 0.000 0.413 515 S N 0.410 116.071 115.700 -0.066 0.000 2.365 515 S HA -0.253 4.217 4.470 0.000 0.000 0.225 515 S C 1.924 176.456 174.600 -0.112 0.000 1.039 515 S CA 1.475 59.637 58.200 -0.064 0.000 1.033 515 S CB -0.353 62.822 63.200 -0.041 0.000 0.887 515 S HN 0.428 nan 8.310 nan 0.000 0.447 516 K N 1.492 121.774 120.400 -0.196 0.000 2.020 516 K HA -0.125 4.195 4.320 0.000 0.000 0.212 516 K C 1.907 178.335 176.600 -0.287 0.000 1.050 516 K CA 1.555 57.604 56.287 -0.397 0.000 0.929 516 K CB -0.436 31.764 32.500 -0.500 0.000 0.714 516 K HN 0.249 nan 8.250 nan 0.000 0.443 517 N N 1.216 119.805 118.700 -0.185 0.000 2.104 517 N HA -0.164 4.576 4.740 0.000 0.000 0.190 517 N C 1.933 177.396 175.510 -0.078 0.000 1.024 517 N CA 1.222 54.201 53.050 -0.118 0.000 0.853 517 N CB -0.427 38.009 38.487 -0.085 0.000 1.008 517 N HN 0.163 nan 8.380 nan 0.000 0.424 518 L N 0.660 121.843 121.223 -0.067 0.000 2.027 518 L HA -0.086 4.254 4.340 0.000 0.000 0.206 518 L C 2.253 179.111 176.870 -0.021 0.000 1.074 518 L CA 0.959 55.776 54.840 -0.038 0.000 0.745 518 L CB -0.531 41.509 42.059 -0.031 0.000 0.898 518 L HN 0.103 nan 8.230 nan 0.000 0.433 519 V N -3.897 116.006 119.914 -0.018 0.000 3.217 519 V HA -0.020 4.100 4.120 0.000 0.000 0.264 519 V C 1.943 178.072 176.094 0.058 0.000 1.135 519 V CA 1.216 63.535 62.300 0.032 0.000 1.142 519 V CB -0.262 31.608 31.823 0.078 0.000 0.754 519 V HN 0.477 nan 8.190 nan 0.000 0.484 520 S N -0.524 115.184 115.700 0.013 0.000 2.572 520 S HA 0.475 4.945 4.470 0.000 0.000 0.228 520 S C 1.684 176.292 174.600 0.014 0.000 0.963 520 S CA 0.508 58.731 58.200 0.038 0.000 0.939 520 S CB 0.132 63.331 63.200 -0.002 0.000 0.804 520 S HN 1.638 nan 8.310 nan 0.000 0.480 521 G N 2.232 111.034 108.800 0.003 0.000 2.189 521 G HA2 -0.321 3.639 3.960 0.000 0.000 0.267 521 G HA3 -0.321 3.639 3.960 0.000 0.000 0.267 521 G C 0.266 175.160 174.900 -0.010 0.000 0.975 521 G CA 0.228 45.328 45.100 -0.001 0.000 0.644 521 G HN 0.578 nan 8.290 nan 0.000 0.537 522 N N 1.308 119.995 118.700 -0.021 0.000 3.178 522 N HA 0.165 4.906 4.740 0.000 0.000 0.300 522 N C 1.862 177.355 175.510 -0.028 0.000 1.242 522 N CA -0.222 52.813 53.050 -0.025 0.000 1.192 522 N CB -0.279 38.187 38.487 -0.036 0.000 1.463 522 N HN 0.299 nan 8.380 nan 0.000 0.539 523 I N 1.043 121.600 120.570 -0.022 0.000 2.567 523 I HA -0.239 3.931 4.170 0.000 0.000 0.257 523 I C 1.664 177.768 176.117 -0.021 0.000 1.184 523 I CA 0.883 62.170 61.300 -0.022 0.000 1.451 523 I CB -0.433 37.557 38.000 -0.018 0.000 1.089 523 I HN 0.297 nan 8.210 nan 0.000 0.441 524 K N 0.962 121.352 120.400 -0.018 0.000 2.057 524 K HA -0.055 4.265 4.320 0.000 0.000 0.206 524 K C 2.074 178.664 176.600 -0.017 0.000 1.050 524 K CA 1.556 57.833 56.287 -0.015 0.000 0.935 524 K CB -0.246 32.246 32.500 -0.012 0.000 0.715 524 K HN 0.145 nan 8.250 nan 0.000 0.439 525 S N 0.490 116.177 115.700 -0.023 0.000 2.503 525 S HA 0.133 4.603 4.470 0.000 0.000 0.217 525 S C 1.947 176.529 174.600 -0.030 0.000 0.999 525 S CA 0.399 58.584 58.200 -0.026 0.000 0.914 525 S CB 0.250 63.432 63.200 -0.031 0.000 0.782 525 S HN 0.372 nan 8.310 nan 0.000 0.520 526 A N 1.445 124.245 122.820 -0.033 0.000 1.898 526 A HA 0.000 4.320 4.320 0.000 0.000 0.216 526 A C 2.229 179.798 177.584 -0.026 0.000 1.181 526 A CA 1.268 53.285 52.037 -0.034 0.000 0.620 526 A CB -0.827 18.152 19.000 -0.035 0.000 0.819 526 A HN 0.327 nan 8.150 nan 0.000 0.442 527 V N 0.195 120.096 119.914 -0.021 0.000 2.358 527 V HA -0.261 3.859 4.120 0.000 0.000 0.246 527 V C 2.545 178.632 176.094 -0.011 0.000 1.047 527 V CA 2.438 64.728 62.300 -0.016 0.000 1.035 527 V CB -0.619 31.195 31.823 -0.015 0.000 0.658 527 V HN 0.720 nan 8.190 nan 0.000 0.452 528 K N 0.332 120.726 120.400 -0.011 0.000 2.002 528 K HA -0.216 4.105 4.320 0.000 0.000 0.209 528 K C 2.055 178.650 176.600 -0.009 0.000 1.048 528 K CA 1.990 58.273 56.287 -0.008 0.000 0.930 528 K CB -0.253 32.242 32.500 -0.009 0.000 0.714 528 K HN 0.384 nan 8.250 nan 0.000 0.438 529 N N 0.422 119.113 118.700 -0.015 0.000 2.149 529 N HA -0.119 4.621 4.740 0.000 0.000 0.188 529 N C 1.807 177.310 175.510 -0.012 0.000 1.019 529 N CA 1.443 54.483 53.050 -0.016 0.000 0.857 529 N CB -0.347 38.125 38.487 -0.025 0.000 0.997 529 N HN 0.165 nan 8.380 nan 0.000 0.426 530 S N 1.022 116.715 115.700 -0.012 0.000 2.356 530 S HA 0.012 4.482 4.470 0.000 0.000 0.223 530 S C 2.116 176.717 174.600 0.001 0.000 1.032 530 S CA 0.687 58.883 58.200 -0.007 0.000 1.005 530 S CB -0.238 62.956 63.200 -0.010 0.000 0.867 530 S HN 0.261 nan 8.310 nan 0.000 0.449 531 L N 1.231 122.456 121.223 0.003 0.000 2.093 531 L HA -0.070 4.270 4.340 0.000 0.000 0.208 531 L C 2.358 179.235 176.870 0.011 0.000 1.085 531 L CA 1.146 55.993 54.840 0.012 0.000 0.755 531 L CB -0.506 41.561 42.059 0.013 0.000 0.904 531 L HN 0.331 nan 8.230 nan 0.000 0.435 532 E N 0.028 120.231 120.200 0.005 0.000 2.418 532 E HA -0.058 4.292 4.350 0.000 0.000 0.197 532 E C 0.386 176.987 176.600 0.003 0.000 1.026 532 E CA 0.347 56.749 56.400 0.004 0.000 0.862 532 E CB 0.126 29.826 29.700 0.000 0.000 0.799 532 E HN 0.510 nan 8.360 nan 0.000 0.518 533 N N 1.164 119.866 118.700 0.003 0.000 2.497 533 N HA 0.028 4.768 4.740 0.000 0.000 0.284 533 N C -1.134 174.381 175.510 0.008 0.000 1.459 533 N CA 0.067 53.119 53.050 0.003 0.000 0.899 533 N CB 1.019 39.505 38.487 -0.002 0.000 1.316 533 N HN -0.050 nan 8.380 nan 0.000 0.500 534 D N 0.690 121.099 120.400 0.014 0.000 2.751 534 D HA -0.177 4.464 4.640 0.000 0.000 0.233 534 D C -0.463 175.854 176.300 0.028 0.000 1.149 534 D CA 0.677 54.692 54.000 0.025 0.000 0.682 534 D CB -1.239 39.574 40.800 0.021 0.000 1.068 534 D HN 0.423 nan 8.370 nan 0.000 0.429 535 L N 0.411 121.646 121.223 0.021 0.000 2.843 535 L HA 0.255 4.595 4.340 0.000 0.000 0.234 535 L C 1.287 178.166 176.870 0.015 0.000 1.264 535 L CA -0.586 54.262 54.840 0.015 0.000 1.052 535 L CB 0.461 42.522 42.059 0.003 0.000 1.372 535 L HN 0.096 nan 8.230 nan 0.000 0.466 536 L N 0.995 122.237 121.223 0.031 0.000 2.131 536 L HA -0.033 4.307 4.340 0.000 0.000 0.206 536 L C 2.243 179.113 176.870 -0.000 0.000 1.087 536 L CA 1.693 56.552 54.840 0.032 0.000 0.767 536 L CB -0.193 41.916 42.059 0.084 0.000 0.917 536 L HN 0.462 nan 8.230 nan 0.000 0.441 537 M N -0.221 119.375 119.600 -0.007 0.000 2.108 537 M HA -0.183 4.297 4.480 0.000 0.000 0.261 537 M C 2.016 178.296 176.300 -0.035 0.000 1.066 537 M CA 1.774 57.055 55.300 -0.032 0.000 1.107 537 M CB -0.717 31.867 32.600 -0.027 0.000 1.356 537 M HN 0.397 nan 8.290 nan 0.000 0.406 538 E N 0.175 120.361 120.200 -0.023 0.000 2.158 538 E HA -0.028 4.322 4.350 0.000 0.000 0.191 538 E C 1.950 178.534 176.600 -0.026 0.000 0.982 538 E CA 1.232 57.618 56.400 -0.024 0.000 0.823 538 E CB -0.711 28.978 29.700 -0.018 0.000 0.766 538 E HN 0.442 nan 8.360 nan 0.000 0.468 539 A N 1.503 124.310 122.820 -0.022 0.000 2.024 539 A HA -0.109 4.211 4.320 0.000 0.000 0.220 539 A C 2.294 179.856 177.584 -0.035 0.000 1.164 539 A CA 1.494 53.517 52.037 -0.023 0.000 0.643 539 A CB -0.542 18.451 19.000 -0.012 0.000 0.806 539 A HN 0.173 nan 8.150 nan 0.000 0.451 540 M N -1.092 118.480 119.600 -0.048 0.000 2.216 540 M HA -0.069 4.411 4.480 0.000 0.000 0.264 540 M C 2.019 178.282 176.300 -0.061 0.000 1.080 540 M CA 1.128 56.387 55.300 -0.069 0.000 1.153 540 M CB -0.301 32.239 32.600 -0.100 0.000 1.356 540 M HN 0.217 nan 8.290 nan 0.000 0.432 541 V N 0.826 120.709 119.914 -0.053 0.000 2.490 541 V HA -0.237 3.883 4.120 0.000 0.000 0.250 541 V C 2.129 178.201 176.094 -0.038 0.000 1.061 541 V CA 1.514 63.787 62.300 -0.045 0.000 1.064 541 V CB -0.773 31.027 31.823 -0.039 0.000 0.670 541 V HN 0.417 nan 8.190 nan 0.000 0.461 542 I N 0.816 121.365 120.570 -0.034 0.000 2.193 542 I HA -0.132 4.038 4.170 0.000 0.000 0.240 542 I C 2.477 178.576 176.117 -0.030 0.000 1.084 542 I CA 1.541 62.823 61.300 -0.029 0.000 1.365 542 I CB -0.519 37.465 38.000 -0.027 0.000 1.064 542 I HN 0.254 nan 8.210 nan 0.000 0.410 543 A N 0.042 122.842 122.820 -0.034 0.000 2.235 543 A HA 0.002 4.323 4.320 0.000 0.000 0.208 543 A C 2.024 179.585 177.584 -0.039 0.000 1.172 543 A CA 0.583 52.600 52.037 -0.034 0.000 0.786 543 A CB -0.438 18.541 19.000 -0.035 0.000 0.804 543 A HN 0.362 nan 8.150 nan 0.000 0.479 544 L N -1.173 120.024 121.223 -0.043 0.000 2.492 544 L HA 0.087 4.428 4.340 0.000 0.000 0.223 544 L C 0.445 177.294 176.870 -0.035 0.000 1.132 544 L CA 1.328 56.142 54.840 -0.045 0.000 0.850 544 L CB 0.199 42.227 42.059 -0.051 0.000 0.966 544 L HN 0.194 nan 8.230 nan 0.000 0.454 545 D N -2.567 117.816 120.400 -0.030 0.000 2.469 545 D HA 0.093 4.733 4.640 0.000 0.000 0.215 545 D C 2.051 178.338 176.300 -0.021 0.000 1.154 545 D CA 0.834 54.819 54.000 -0.024 0.000 0.832 545 D CB 0.517 41.304 40.800 -0.022 0.000 1.008 545 D HN 0.314 nan 8.370 nan 0.000 0.506 546 S N 0.696 116.383 115.700 -0.022 0.000 2.345 546 S HA -0.162 4.308 4.470 0.000 0.000 0.220 546 S C 1.038 175.628 174.600 -0.016 0.000 1.031 546 S CA 0.444 58.633 58.200 -0.018 0.000 0.996 546 S CB -0.193 62.996 63.200 -0.019 0.000 0.882 546 S HN 0.047 nan 8.310 nan 0.000 0.445 547 N N 2.274 120.963 118.700 -0.018 0.000 2.727 547 N HA -0.126 4.614 4.740 0.000 0.000 0.249 547 N C -0.312 175.190 175.510 -0.013 0.000 1.048 547 N CA 0.879 53.920 53.050 -0.016 0.000 0.714 547 N CB -1.625 36.853 38.487 -0.015 0.000 0.959 547 N HN 0.596 nan 8.380 nan 0.000 0.544 548 N N 0.086 118.779 118.700 -0.012 0.000 2.382 548 N HA 0.021 4.761 4.740 0.000 0.000 0.200 548 N C 0.158 175.663 175.510 -0.009 0.000 1.122 548 N CA 0.361 53.405 53.050 -0.010 0.000 0.870 548 N CB 0.633 39.115 38.487 -0.009 0.000 1.176 548 N HN 0.447 nan 8.380 nan 0.000 0.474 549 E N -0.021 120.174 120.200 -0.010 0.000 9.129 549 E HA -0.274 4.076 4.350 0.000 0.000 0.468 549 E C 0.277 176.874 176.600 -0.005 0.000 1.365 549 E CA 0.759 57.154 56.400 -0.008 0.000 2.372 549 E CB 0.025 29.721 29.700 -0.007 0.000 1.025 549 E HN 0.148 nan 8.360 nan 0.000 0.292 550 R N -1.106 119.393 120.500 -0.002 0.000 2.248 550 R HA -0.283 4.058 4.340 0.000 0.000 0.154 550 R C 1.695 177.996 176.300 0.002 0.000 0.881 550 R CA 2.113 58.215 56.100 0.002 0.000 1.877 550 R CB -2.029 28.272 30.300 0.001 0.000 0.832 550 R HN 0.457 nan 8.270 nan 0.000 0.665 551 L N 1.697 122.919 121.223 -0.002 0.000 2.072 551 L HA 0.001 4.341 4.340 0.000 0.000 0.205 551 L C 2.455 179.321 176.870 -0.008 0.000 1.079 551 L CA 1.897 56.734 54.840 -0.005 0.000 0.752 551 L CB -0.319 41.734 42.059 -0.009 0.000 0.906 551 L HN 0.214 nan 8.230 nan 0.000 0.436 552 K N -0.660 119.733 120.400 -0.012 0.000 2.097 552 K HA -0.223 4.097 4.320 0.000 0.000 0.206 552 K C 2.026 178.620 176.600 -0.010 0.000 1.049 552 K CA 1.365 57.641 56.287 -0.018 0.000 0.933 552 K CB -0.044 32.443 32.500 -0.021 0.000 0.717 552 K HN 0.124 nan 8.250 nan 0.000 0.442 553 E N 0.378 120.582 120.200 0.005 0.000 2.216 553 E HA -0.090 4.260 4.350 0.000 0.000 0.192 553 E C 1.825 178.448 176.600 0.039 0.000 0.988 553 E CA 1.057 57.474 56.400 0.027 0.000 0.834 553 E CB 0.158 29.873 29.700 0.025 0.000 0.772 553 E HN 0.279 nan 8.360 nan 0.000 0.479 554 S N -1.213 114.501 115.700 0.024 0.000 2.414 554 S HA -0.063 4.407 4.470 0.000 0.000 0.227 554 S C 1.987 176.601 174.600 0.024 0.000 1.022 554 S CA 0.854 59.071 58.200 0.029 0.000 0.958 554 S CB -0.229 62.982 63.200 0.018 0.000 0.797 554 S HN 0.097 nan 8.310 nan 0.000 0.493 555 V N 2.049 121.964 119.914 0.002 0.000 2.453 555 V HA -0.054 4.066 4.120 0.000 0.000 0.247 555 V C 2.666 178.739 176.094 -0.035 0.000 1.048 555 V CA 1.696 63.987 62.300 -0.015 0.000 1.049 555 V CB -0.674 31.126 31.823 -0.039 0.000 0.672 555 V HN 0.452 nan 8.190 nan 0.000 0.457 556 K N 0.251 120.623 120.400 -0.048 0.000 2.026 556 K HA -0.152 4.169 4.320 0.000 0.000 0.208 556 K C 2.141 178.699 176.600 -0.071 0.000 1.048 556 K CA 1.468 57.677 56.287 -0.130 0.000 0.929 556 K CB -0.299 32.199 32.500 -0.003 0.000 0.713 556 K HN 0.411 nan 8.250 nan 0.000 0.439 557 N N 1.001 119.781 118.700 0.133 0.000 2.094 557 N HA -0.185 4.556 4.740 0.000 0.000 0.191 557 N C 1.746 177.359 175.510 0.172 0.000 1.023 557 N CA 1.492 54.685 53.050 0.238 0.000 0.857 557 N CB -0.270 38.316 38.487 0.165 0.000 1.013 557 N HN 0.198 nan 8.380 nan 0.000 0.426 558 A N 0.306 123.182 122.820 0.093 0.000 1.902 558 A HA -0.188 4.133 4.320 0.000 0.000 0.217 558 A C 2.146 179.788 177.584 0.097 0.000 1.181 558 A CA 1.149 53.236 52.037 0.083 0.000 0.623 558 A CB -0.994 18.044 19.000 0.063 0.000 0.818 558 A HN 0.453 nan 8.150 nan 0.000 0.443 559 Y N -0.467 119.777 120.300 -0.093 0.000 2.274 559 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 559 Y C 1.673 177.549 175.900 -0.040 0.000 1.145 559 Y CA 1.722 59.749 58.100 -0.121 0.000 1.203 559 Y CB -0.346 37.884 38.460 -0.383 0.000 0.984 559 Y HN 0.301 nan 8.280 nan 0.000 0.533 560 F N -0.786 119.256 119.950 0.153 0.000 2.615 560 F HA 0.098 4.626 4.527 0.000 0.000 0.297 560 F C 2.366 178.181 175.800 0.026 0.000 1.124 560 F CA 0.215 58.273 58.000 0.097 0.000 1.451 560 F CB -0.242 38.957 39.000 0.331 0.000 1.103 560 F HN 0.130 nan 8.300 nan 0.000 0.569 561 A N -0.089 122.829 122.820 0.163 0.000 2.016 561 A HA -0.091 4.230 4.320 0.000 0.000 0.217 561 A C 2.088 179.659 177.584 -0.022 0.000 1.162 561 A CA 1.347 53.429 52.037 0.075 0.000 0.662 561 A CB -0.223 18.817 19.000 0.067 0.000 0.812 561 A HN 0.327 nan 8.150 nan 0.000 0.450 562 K N -2.405 117.947 120.400 -0.079 0.000 2.309 562 K HA 0.175 4.496 4.320 0.000 0.000 0.210 562 K C 0.299 176.668 176.600 -0.384 0.000 1.114 562 K CA 0.241 56.370 56.287 -0.262 0.000 0.912 562 K CB 0.260 32.548 32.500 -0.352 0.000 1.198 562 K HN 0.387 nan 8.250 nan 0.000 0.471 563 Y N 0.478 120.596 120.300 -0.302 0.000 2.583 563 Y HA 0.255 4.805 4.550 0.000 0.000 0.294 563 Y C 1.339 177.053 175.900 -0.311 0.000 1.170 563 Y CA -0.231 57.643 58.100 -0.377 0.000 1.265 563 Y CB 0.358 38.438 38.460 -0.634 0.000 1.119 563 Y HN 0.213 nan 8.280 nan 0.000 0.522 564 G N 0.617 109.398 108.800 -0.031 0.000 2.705 564 G HA2 -0.213 3.748 3.960 0.000 0.000 0.214 564 G HA3 -0.213 3.748 3.960 0.000 0.000 0.214 564 G C 1.142 176.051 174.900 0.014 0.000 1.321 564 G CA 0.787 45.952 45.100 0.108 0.000 0.826 564 G HN 0.387 nan 8.290 nan 0.000 0.595 565 S N 0.444 116.102 115.700 -0.070 0.000 3.149 565 S HA 0.411 4.881 4.470 0.000 0.000 0.228 565 S C 1.052 175.626 174.600 -0.043 0.000 1.393 565 S CA -0.456 57.692 58.200 -0.086 0.000 1.224 565 S CB 0.680 63.799 63.200 -0.135 0.000 1.112 565 S HN 0.201 nan 8.310 nan 0.000 0.502 566 K N 1.882 122.275 120.400 -0.010 0.000 2.161 566 K HA 0.211 4.531 4.320 0.000 0.000 0.205 566 K C 1.312 177.922 176.600 0.017 0.000 1.035 566 K CA 0.883 57.171 56.287 0.001 0.000 0.970 566 K CB -0.691 31.820 32.500 0.017 0.000 0.866 566 K HN 0.619 nan 8.250 nan 0.000 0.461 567 S N -0.494 115.228 115.700 0.037 0.000 2.767 567 S HA 0.345 4.816 4.470 0.000 0.000 0.300 567 S C 1.233 175.850 174.600 0.028 0.000 1.123 567 S CA -0.502 57.718 58.200 0.034 0.000 0.992 567 S CB 1.649 64.876 63.200 0.045 0.000 1.138 567 S HN 0.027 nan 8.310 nan 0.000 0.550 568 S N 0.201 115.911 115.700 0.017 0.000 2.355 568 S HA -0.076 4.395 4.470 0.000 0.000 0.222 568 S C 1.784 176.379 174.600 -0.008 0.000 1.031 568 S CA 1.235 59.437 58.200 0.004 0.000 0.993 568 S CB -0.834 62.361 63.200 -0.008 0.000 0.859 568 S HN 0.645 nan 8.310 nan 0.000 0.453 569 L N 1.901 123.118 121.223 -0.009 0.000 2.046 569 L HA -0.005 4.335 4.340 0.000 0.000 0.208 569 L C 2.069 178.986 176.870 0.078 0.000 1.077 569 L CA 1.811 56.649 54.840 -0.002 0.000 0.747 569 L CB -1.063 40.994 42.059 -0.003 0.000 0.896 569 L HN 0.125 nan 8.230 nan 0.000 0.432 570 S N -0.745 115.029 115.700 0.122 0.000 2.447 570 S HA -0.144 4.327 4.470 0.000 0.000 0.233 570 S C 2.034 176.752 174.600 0.195 0.000 1.006 570 S CA 1.212 59.546 58.200 0.223 0.000 0.957 570 S CB -0.331 62.983 63.200 0.190 0.000 0.773 570 S HN 0.491 nan 8.310 nan 0.000 0.507 571 R N 0.582 121.137 120.500 0.092 0.000 2.080 571 R HA 0.129 4.469 4.340 0.000 0.000 0.222 571 R C 1.992 178.334 176.300 0.069 0.000 1.107 571 R CA 0.855 56.983 56.100 0.046 0.000 0.980 571 R CB -0.264 30.041 30.300 0.008 0.000 0.879 571 R HN 0.271 nan 8.270 nan 0.000 0.439 572 I N 0.910 121.512 120.570 0.052 0.000 2.163 572 I HA -0.296 3.874 4.170 0.000 0.000 0.243 572 I C 2.109 178.267 176.117 0.067 0.000 1.085 572 I CA 1.280 62.602 61.300 0.036 0.000 1.347 572 I CB -0.168 37.817 38.000 -0.024 0.000 1.044 572 I HN 0.212 nan 8.210 nan 0.000 0.408 573 L N -1.060 120.241 121.223 0.130 0.000 2.042 573 L HA -0.298 4.042 4.340 0.000 0.000 0.210 573 L C 2.580 179.562 176.870 0.185 0.000 1.076 573 L CA 1.690 56.657 54.840 0.212 0.000 0.749 573 L CB -0.709 41.568 42.059 0.364 0.000 0.893 573 L HN 0.303 nan 8.230 nan 0.000 0.432 574 Y N 0.237 120.453 120.300 -0.139 0.000 2.181 574 Y HA -0.287 4.264 4.550 0.000 0.000 0.288 574 Y C 2.714 178.409 175.900 -0.342 0.000 1.146 574 Y CA 1.951 59.626 58.100 -0.708 0.000 1.164 574 Y CB -0.042 37.989 38.460 -0.714 0.000 0.982 574 Y HN 0.102 nan 8.280 nan 0.000 0.515 575 S N 0.071 115.772 115.700 0.000 0.000 2.428 575 S HA -0.088 4.382 4.470 0.000 0.000 0.230 575 S C 1.744 176.297 174.600 -0.078 0.000 1.014 575 S CA 1.206 59.397 58.200 -0.015 0.000 0.957 575 S CB -0.120 63.109 63.200 0.048 0.000 0.784 575 S HN 0.400 nan 8.310 nan 0.000 0.499 576 I N 1.023 121.559 120.570 -0.057 0.000 2.585 576 I HA 0.028 4.199 4.170 0.000 0.000 0.254 576 I C 2.563 178.642 176.117 -0.065 0.000 1.129 576 I CA 0.750 62.019 61.300 -0.051 0.000 1.455 576 I CB -1.535 36.455 38.000 -0.017 0.000 1.111 576 I HN 0.314 nan 8.210 nan 0.000 0.433 577 S N 1.486 117.151 115.700 -0.058 0.000 2.344 577 S HA -0.167 4.303 4.470 0.000 0.000 0.217 577 S C 1.904 176.436 174.600 -0.113 0.000 1.033 577 S CA 1.334 59.517 58.200 -0.029 0.000 1.017 577 S CB -0.106 63.179 63.200 0.141 0.000 0.941 577 S HN 0.327 nan 8.310 nan 0.000 0.430 578 K N 0.231 120.468 120.400 -0.271 0.000 2.525 578 K HA 0.176 4.497 4.320 0.000 0.000 0.192 578 K C -0.009 176.476 176.600 -0.192 0.000 1.029 578 K CA 0.141 56.262 56.287 -0.276 0.000 1.029 578 K CB 0.018 32.215 32.500 -0.505 0.000 0.814 578 K HN 0.350 nan 8.250 nan 0.000 0.503 579 R N 1.334 121.733 120.500 -0.168 0.000 3.336 579 R HA -0.161 4.179 4.340 0.000 0.000 0.260 579 R C -1.160 175.067 176.300 -0.122 0.000 1.032 579 R CA 0.688 56.706 56.100 -0.136 0.000 0.693 579 R CB -1.657 28.570 30.300 -0.121 0.000 1.134 579 R HN 0.278 nan 8.270 nan 0.000 0.433 580 E N -0.101 120.037 120.200 -0.102 0.000 2.241 580 E HA 0.189 4.539 4.350 0.000 0.000 0.263 580 E C 0.778 177.393 176.600 0.025 0.000 0.882 580 E CA -0.194 56.192 56.400 -0.023 0.000 0.769 580 E CB 1.768 31.468 29.700 0.000 0.000 1.185 580 E HN 0.130 nan 8.360 nan 0.000 0.415 581 V N -0.389 119.557 119.914 0.053 0.000 3.506 581 V HA -0.009 4.111 4.120 0.000 0.000 0.263 581 V C 0.960 177.108 176.094 0.090 0.000 1.203 581 V CA 0.673 63.018 62.300 0.075 0.000 1.133 581 V CB -0.153 31.725 31.823 0.093 0.000 0.802 581 V HN 0.391 nan 8.190 nan 0.000 0.459 582 D N 1.766 122.224 120.400 0.096 0.000 2.116 582 D HA -0.236 4.405 4.640 0.000 0.000 0.193 582 D C 1.797 178.133 176.300 0.060 0.000 0.998 582 D CA 2.240 56.287 54.000 0.080 0.000 0.836 582 D CB -0.307 40.539 40.800 0.076 0.000 0.951 582 D HN 0.615 nan 8.370 nan 0.000 0.449 583 D N -0.742 119.697 120.400 0.065 0.000 2.097 583 D HA -0.130 4.510 4.640 0.000 0.000 0.195 583 D C 1.886 178.198 176.300 0.019 0.000 0.989 583 D CA 0.549 54.564 54.000 0.025 0.000 0.827 583 D CB -0.127 40.677 40.800 0.007 0.000 0.966 583 D HN 0.060 nan 8.370 nan 0.000 0.456 584 L N -0.117 121.134 121.223 0.047 0.000 1.970 584 L HA -0.149 4.191 4.340 0.000 0.000 0.212 584 L C 2.444 179.344 176.870 0.050 0.000 1.071 584 L CA 1.363 56.232 54.840 0.048 0.000 0.751 584 L CB -0.708 41.390 42.059 0.064 0.000 0.889 584 L HN 0.013 nan 8.230 nan 0.000 0.432 585 V N -0.204 119.745 119.914 0.058 0.000 2.277 585 V HA -0.369 3.752 4.120 0.000 0.000 0.253 585 V C 2.672 178.789 176.094 0.038 0.000 1.067 585 V CA 2.230 64.563 62.300 0.056 0.000 1.047 585 V CB -0.705 31.153 31.823 0.059 0.000 0.649 585 V HN 0.580 nan 8.190 nan 0.000 0.447 586 E N -0.064 120.154 120.200 0.029 0.000 2.107 586 E HA -0.114 4.236 4.350 0.000 0.000 0.191 586 E C 1.963 178.571 176.600 0.013 0.000 0.982 586 E CA 1.398 57.809 56.400 0.018 0.000 0.809 586 E CB -0.164 29.544 29.700 0.013 0.000 0.756 586 E HN 0.644 nan 8.360 nan 0.000 0.459 587 N N -0.560 118.147 118.700 0.011 0.000 2.499 587 N HA 0.017 4.757 4.740 0.000 0.000 0.182 587 N C 0.158 175.678 175.510 0.016 0.000 1.034 587 N CA -0.162 52.890 53.050 0.003 0.000 0.882 587 N CB 0.085 38.560 38.487 -0.020 0.000 1.125 587 N HN 0.135 nan 8.380 nan 0.000 0.436 588 L N 3.032 124.272 121.223 0.028 0.000 2.514 588 L HA -0.047 4.293 4.340 0.000 0.000 0.280 588 L C 0.326 177.230 176.870 0.056 0.000 1.223 588 L CA 0.063 54.931 54.840 0.045 0.000 0.864 588 L CB 0.158 42.257 42.059 0.066 0.000 1.118 588 L HN 0.124 nan 8.230 nan 0.000 0.494 589 D N 3.203 123.640 120.400 0.062 0.000 2.793 589 D HA -0.157 4.483 4.640 0.000 0.000 0.230 589 D C 0.928 177.277 176.300 0.081 0.000 1.139 589 D CA 0.625 54.667 54.000 0.070 0.000 0.838 589 D CB 0.662 41.511 40.800 0.081 0.000 1.149 589 D HN 0.387 nan 8.370 nan 0.000 0.526 590 V N 3.348 123.293 119.914 0.050 0.000 3.444 590 V HA -0.145 3.975 4.120 0.000 0.000 0.271 590 V C 1.921 178.022 176.094 0.012 0.000 1.188 590 V CA 1.946 64.250 62.300 0.006 0.000 1.168 590 V CB -0.535 31.242 31.823 -0.075 0.000 0.810 590 V HN 0.707 nan 8.190 nan 0.000 0.500 591 S N -1.221 114.536 115.700 0.095 0.000 2.458 591 S HA -0.028 4.442 4.470 0.000 0.000 0.223 591 S C 1.520 176.183 174.600 0.105 0.000 1.019 591 S CA 0.126 58.436 58.200 0.184 0.000 0.937 591 S CB -0.159 63.141 63.200 0.167 0.000 0.788 591 S HN 0.648 nan 8.310 nan 0.000 0.511 592 Q N 1.204 121.059 119.800 0.092 0.000 2.387 592 Q HA 0.021 4.362 4.340 0.000 0.000 0.211 592 Q C 1.404 177.378 176.000 -0.043 0.000 0.952 592 Q CA 0.215 56.060 55.803 0.070 0.000 0.957 592 Q CB -0.426 28.506 28.738 0.322 0.000 1.002 592 Q HN 0.954 nan 8.270 nan 0.000 0.502 593 W N 1.029 122.277 121.300 -0.086 0.000 2.331 593 W HA -0.208 4.452 4.660 0.000 0.000 0.291 593 W C 0.749 177.200 176.519 -0.113 0.000 1.214 593 W CA 0.597 57.884 57.345 -0.097 0.000 1.228 593 W CB -0.611 28.759 29.460 -0.150 0.000 1.135 593 W HN 0.066 nan 8.180 nan 0.000 0.537 594 K N -0.001 119.769 120.400 -1.048 0.000 2.147 594 K HA -0.134 4.186 4.320 0.000 0.000 0.205 594 K C 1.811 178.113 176.600 -0.497 0.000 1.049 594 K CA 1.736 57.423 56.287 -1.000 0.000 0.936 594 K CB -0.598 31.126 32.500 -1.293 0.000 0.722 594 K HN 0.033 nan 8.250 nan 0.000 0.446 595 F N 0.946 120.766 119.950 -0.216 0.000 2.206 595 F HA -0.055 4.472 4.527 0.000 0.000 0.298 595 F C 1.997 177.770 175.800 -0.046 0.000 1.090 595 F CA 0.685 58.621 58.000 -0.107 0.000 1.323 595 F CB -0.483 38.468 39.000 -0.082 0.000 1.028 595 F HN -0.074 nan 8.300 nan 0.000 0.492 596 I N -1.282 119.378 120.570 0.150 0.000 2.202 596 I HA -0.269 3.901 4.170 0.000 0.000 0.242 596 I C 2.665 178.845 176.117 0.105 0.000 1.091 596 I CA 1.402 62.779 61.300 0.127 0.000 1.368 596 I CB -0.798 37.283 38.000 0.136 0.000 1.058 596 I HN 0.090 nan 8.210 nan 0.000 0.410 597 S N 0.919 116.678 115.700 0.099 0.000 2.359 597 S HA -0.199 4.271 4.470 0.000 0.000 0.224 597 S C 2.167 176.807 174.600 0.066 0.000 1.035 597 S CA 1.451 59.711 58.200 0.100 0.000 1.018 597 S CB -0.121 63.158 63.200 0.132 0.000 0.876 597 S HN 0.233 nan 8.310 nan 0.000 0.448 598 K N 0.984 121.405 120.400 0.035 0.000 2.152 598 K HA 0.012 4.333 4.320 0.000 0.000 0.206 598 K C 2.214 178.841 176.600 0.045 0.000 1.048 598 K CA 1.144 57.453 56.287 0.035 0.000 0.933 598 K CB -0.691 31.830 32.500 0.034 0.000 0.721 598 K HN 0.481 nan 8.250 nan 0.000 0.447 599 A N 1.234 124.088 122.820 0.057 0.000 2.014 599 A HA -0.091 4.230 4.320 0.000 0.000 0.218 599 A C 1.996 179.595 177.584 0.026 0.000 1.163 599 A CA 0.801 52.860 52.037 0.036 0.000 0.652 599 A CB -0.255 18.773 19.000 0.047 0.000 0.808 599 A HN 0.096 nan 8.150 nan 0.000 0.449 600 I N -0.064 120.549 120.570 0.071 0.000 2.252 600 I HA -0.189 3.981 4.170 0.000 0.000 0.245 600 I C 2.300 178.489 176.117 0.120 0.000 1.102 600 I CA 1.111 62.487 61.300 0.127 0.000 1.385 600 I CB -1.481 36.612 38.000 0.155 0.000 1.064 600 I HN 0.378 nan 8.210 nan 0.000 0.414 601 Q N 0.642 120.490 119.800 0.080 0.000 2.230 601 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 601 Q C 1.762 177.781 176.000 0.033 0.000 0.963 601 Q CA 0.897 56.741 55.803 0.068 0.000 0.866 601 Q CB -0.349 28.420 28.738 0.052 0.000 0.931 601 Q HN 0.572 nan 8.270 nan 0.000 0.452 602 N N 0.249 118.949 118.700 0.000 0.000 2.395 602 N HA -0.051 4.690 4.740 0.000 0.000 0.175 602 N C 1.661 177.117 175.510 -0.091 0.000 1.029 602 N CA 0.299 53.331 53.050 -0.031 0.000 0.897 602 N CB 0.063 38.535 38.487 -0.027 0.000 0.991 602 N HN 0.130 nan 8.380 nan 0.000 0.441 603 L N -0.319 120.800 121.223 -0.173 0.000 2.209 603 L HA 0.090 4.430 4.340 0.000 0.000 0.207 603 L C -0.309 176.227 176.870 -0.557 0.000 1.094 603 L CA 1.253 55.843 54.840 -0.416 0.000 0.790 603 L CB -0.112 41.585 42.059 -0.603 0.000 0.932 603 L HN 0.029 nan 8.230 nan 0.000 0.447 604 Y N -0.563 119.744 120.300 0.012 0.000 2.787 604 Y HA 0.384 4.934 4.550 0.000 0.000 0.352 604 Y C -1.845 174.061 175.900 0.011 0.000 1.027 604 Y CA -1.896 56.211 58.100 0.011 0.000 1.219 604 Y CB 0.414 38.882 38.460 0.013 0.000 1.110 604 Y HN 0.063 nan 8.280 nan 0.000 0.614 605 P HA -0.030 nan 4.420 nan 0.000 0.222 605 P C -0.037 177.308 177.300 0.074 0.000 1.157 605 P CA 1.025 64.168 63.100 0.072 0.000 0.816 605 P CB 0.486 32.208 31.700 0.036 0.000 0.813 606 N N -0.469 118.281 118.700 0.084 0.000 2.660 606 N HA 0.145 4.885 4.740 0.000 0.000 0.316 606 N C -0.916 174.644 175.510 0.084 0.000 1.774 606 N CA -0.137 52.953 53.050 0.067 0.000 0.946 606 N CB 0.315 38.829 38.487 0.045 0.000 1.322 606 N HN -0.134 nan 8.380 nan 0.000 0.492 607 D N 1.204 121.668 120.400 0.106 0.000 2.823 607 D HA 0.112 4.752 4.640 0.000 0.000 0.255 607 D C 0.623 176.918 176.300 -0.009 0.000 1.257 607 D CA -0.561 53.476 54.000 0.061 0.000 0.803 607 D CB 0.546 41.419 40.800 0.123 0.000 1.384 607 D HN 0.163 nan 8.370 nan 0.000 0.541 608 I N 2.091 122.658 120.570 -0.005 0.000 2.208 608 I HA -0.173 3.997 4.170 0.000 0.000 0.245 608 I C 1.980 178.059 176.117 -0.064 0.000 1.097 608 I CA 2.207 63.495 61.300 -0.019 0.000 1.363 608 I CB 0.116 38.113 38.000 -0.005 0.000 1.051 608 I HN 0.306 nan 8.210 nan 0.000 0.413 609 A N -0.542 122.232 122.820 -0.077 0.000 1.908 609 A HA -0.289 4.031 4.320 0.000 0.000 0.218 609 A C 2.318 179.810 177.584 -0.153 0.000 1.181 609 A CA 2.098 54.081 52.037 -0.090 0.000 0.627 609 A CB -0.772 18.186 19.000 -0.070 0.000 0.818 609 A HN 0.611 nan 8.150 nan 0.000 0.445 610 Q N -0.771 118.861 119.800 -0.279 0.000 2.163 610 Q HA -0.004 4.336 4.340 0.000 0.000 0.198 610 Q C 2.208 177.905 176.000 -0.505 0.000 0.954 610 Q CA 1.174 56.686 55.803 -0.485 0.000 0.851 610 Q CB -0.182 28.034 28.738 -0.871 0.000 0.928 610 Q HN 0.617 nan 8.270 nan 0.000 0.459 611 R N -0.012 120.248 120.500 -0.400 0.000 2.091 611 R HA -0.170 4.170 4.340 0.000 0.000 0.238 611 R C 1.108 177.385 176.300 -0.039 0.000 1.136 611 R CA 1.794 57.829 56.100 -0.108 0.000 0.959 611 R CB -0.084 30.235 30.300 0.032 0.000 0.856 611 R HN 0.326 nan 8.270 nan 0.000 0.437 612 N N 0.537 119.206 118.700 -0.052 0.000 2.171 612 N HA -0.146 4.594 4.740 0.000 0.000 0.184 612 N C 1.462 176.967 175.510 -0.009 0.000 1.021 612 N CA 1.013 54.056 53.050 -0.011 0.000 0.854 612 N CB -0.277 38.205 38.487 -0.008 0.000 0.994 612 N HN 0.361 nan 8.380 nan 0.000 0.426 613 E N -0.254 119.918 120.200 -0.048 0.000 2.160 613 E HA -0.153 4.197 4.350 0.000 0.000 0.195 613 E C 1.258 177.854 176.600 -0.007 0.000 0.991 613 E CA 0.929 57.309 56.400 -0.033 0.000 0.810 613 E CB 0.138 29.799 29.700 -0.067 0.000 0.742 613 E HN 0.181 nan 8.360 nan 0.000 0.466 614 M N -0.179 119.415 119.600 -0.009 0.000 2.325 614 M HA -0.014 4.466 4.480 0.000 0.000 0.265 614 M C 2.329 178.660 176.300 0.051 0.000 1.094 614 M CA 0.813 56.138 55.300 0.041 0.000 1.161 614 M CB -0.677 31.981 32.600 0.097 0.000 1.358 614 M HN 0.184 nan 8.290 nan 0.000 0.446 615 L N -0.162 121.091 121.223 0.050 0.000 2.131 615 L HA -0.215 4.126 4.340 0.000 0.000 0.210 615 L C 2.333 179.215 176.870 0.020 0.000 1.092 615 L CA 0.611 55.476 54.840 0.043 0.000 0.759 615 L CB -0.566 41.524 42.059 0.052 0.000 0.903 615 L HN 0.202 nan 8.230 nan 0.000 0.435 616 I N 0.120 120.725 120.570 0.059 0.000 2.163 616 I HA -0.266 3.904 4.170 0.000 0.000 0.240 616 I C 2.507 178.667 176.117 0.072 0.000 1.081 616 I CA 1.426 62.797 61.300 0.118 0.000 1.353 616 I CB -0.950 37.133 38.000 0.138 0.000 1.054 616 I HN 0.223 nan 8.210 nan 0.000 0.407 617 K N 0.431 120.861 120.400 0.049 0.000 2.113 617 K HA -0.228 4.092 4.320 0.000 0.000 0.208 617 K C 2.083 178.687 176.600 0.006 0.000 1.047 617 K CA 1.379 57.686 56.287 0.034 0.000 0.928 617 K CB -0.161 32.359 32.500 0.034 0.000 0.716 617 K HN 0.104 nan 8.250 nan 0.000 0.446 618 L N -0.221 120.996 121.223 -0.010 0.000 2.095 618 L HA 0.070 4.410 4.340 0.000 0.000 0.204 618 L C 2.044 178.824 176.870 -0.150 0.000 1.080 618 L CA 1.950 56.765 54.840 -0.042 0.000 0.759 618 L CB -0.846 41.215 42.059 0.003 0.000 0.914 618 L HN 0.197 nan 8.230 nan 0.000 0.439 619 G N -0.963 107.696 108.800 -0.235 0.000 2.422 619 G HA2 -0.263 3.698 3.960 0.000 0.000 0.218 619 G HA3 -0.263 3.698 3.960 0.000 0.000 0.218 619 G C 1.244 175.894 174.900 -0.417 0.000 1.146 619 G CA 0.894 45.650 45.100 -0.574 0.000 0.769 619 G HN 0.408 nan 8.290 nan 0.000 0.547 620 D N -0.046 120.306 120.400 -0.080 0.000 2.117 620 D HA -0.060 4.580 4.640 0.000 0.000 0.198 620 D C 2.401 178.696 176.300 -0.008 0.000 0.982 620 D CA 0.587 54.623 54.000 0.060 0.000 0.828 620 D CB -0.231 40.624 40.800 0.093 0.000 0.967 620 D HN 0.272 nan 8.370 nan 0.000 0.464 621 R N 0.338 120.814 120.500 -0.041 0.000 2.096 621 R HA -0.041 4.299 4.340 0.000 0.000 0.235 621 R C 2.429 178.694 176.300 -0.058 0.000 1.127 621 R CA 0.614 56.694 56.100 -0.034 0.000 0.968 621 R CB -0.248 30.034 30.300 -0.030 0.000 0.861 621 R HN 0.165 nan 8.270 nan 0.000 0.440 622 L N 0.712 121.854 121.223 -0.135 0.000 2.131 622 L HA -0.172 4.168 4.340 0.000 0.000 0.210 622 L C 2.485 179.327 176.870 -0.047 0.000 1.092 622 L CA 1.303 56.046 54.840 -0.163 0.000 0.759 622 L CB -0.318 41.524 42.059 -0.362 0.000 0.903 622 L HN 0.113 nan 8.230 nan 0.000 0.435 623 K N 0.722 121.087 120.400 -0.058 0.000 2.103 623 K HA -0.208 4.112 4.320 0.000 0.000 0.204 623 K C 1.946 178.562 176.600 0.026 0.000 1.052 623 K CA 1.440 57.730 56.287 0.005 0.000 0.945 623 K CB -0.161 32.375 32.500 0.060 0.000 0.722 623 K HN 0.229 nan 8.250 nan 0.000 0.443 624 E N -0.447 119.767 120.200 0.023 0.000 2.265 624 E HA -0.153 4.197 4.350 0.000 0.000 0.196 624 E C 0.733 177.354 176.600 0.035 0.000 0.996 624 E CA 0.983 57.400 56.400 0.028 0.000 0.832 624 E CB 0.103 29.816 29.700 0.022 0.000 0.756 624 E HN 0.376 nan 8.360 nan 0.000 0.491 625 N N -1.452 117.280 118.700 0.053 0.000 2.332 625 N HA 0.076 4.816 4.740 0.000 0.000 0.190 625 N C 0.833 176.399 175.510 0.094 0.000 1.117 625 N CA 0.925 54.028 53.050 0.090 0.000 0.883 625 N CB 1.735 40.297 38.487 0.126 0.000 1.089 625 N HN 0.242 nan 8.380 nan 0.000 0.480 626 G N 0.642 109.491 108.800 0.082 0.000 2.164 626 G HA2 -0.166 3.795 3.960 0.000 0.000 0.154 626 G HA3 -0.166 3.795 3.960 0.000 0.000 0.154 626 G C -0.593 174.243 174.900 -0.106 0.000 1.014 626 G CA -0.498 44.590 45.100 -0.020 0.000 0.683 626 G HN 0.370 nan 8.290 nan 0.000 0.500 627 H N 0.710 119.719 119.070 -0.102 0.000 2.794 627 H HA 0.383 4.939 4.556 0.000 0.000 0.256 627 H C 1.754 176.974 175.328 -0.181 0.000 1.637 627 H CA 0.264 56.221 56.048 -0.151 0.000 1.222 627 H CB 0.224 29.840 29.762 -0.243 0.000 1.545 627 H HN 0.400 nan 8.280 nan 0.000 0.518 628 R N 0.638 121.110 120.500 -0.046 0.000 2.162 628 R HA -0.353 3.987 4.340 0.000 0.000 0.245 628 R C 1.792 178.047 176.300 -0.075 0.000 1.129 628 R CA 2.311 58.384 56.100 -0.044 0.000 0.940 628 R CB 0.049 30.345 30.300 -0.007 0.000 0.875 628 R HN 0.402 nan 8.270 nan 0.000 0.437 629 Q N 0.100 119.864 119.800 -0.059 0.000 2.170 629 Q HA -0.147 4.193 4.340 0.000 0.000 0.203 629 Q C 1.267 177.190 176.000 -0.128 0.000 0.976 629 Q CA 2.249 58.019 55.803 -0.055 0.000 0.858 629 Q CB 0.039 28.769 28.738 -0.014 0.000 0.907 629 Q HN 0.446 nan 8.270 nan 0.000 0.433 630 D N -1.239 119.025 120.400 -0.226 0.000 2.149 630 D HA -0.102 4.538 4.640 0.000 0.000 0.201 630 D C 1.847 177.766 176.300 -0.634 0.000 0.972 630 D CA 1.345 55.022 54.000 -0.538 0.000 0.835 630 D CB -0.332 39.952 40.800 -0.861 0.000 0.966 630 D HN 0.355 nan 8.370 nan 0.000 0.476 631 S N 0.064 115.482 115.700 -0.471 0.000 2.428 631 S HA -0.042 4.429 4.470 0.000 0.000 0.230 631 S C 1.986 176.281 174.600 -0.508 0.000 1.014 631 S CA 0.389 58.270 58.200 -0.532 0.000 0.957 631 S CB -0.518 62.440 63.200 -0.404 0.000 0.784 631 S HN 0.215 nan 8.310 nan 0.000 0.499 632 L N 1.294 122.366 121.223 -0.252 0.000 2.217 632 L HA -0.033 4.307 4.340 0.000 0.000 0.211 632 L C 2.814 179.646 176.870 -0.063 0.000 1.107 632 L CA 1.344 56.116 54.840 -0.113 0.000 0.783 632 L CB -1.149 40.834 42.059 -0.128 0.000 0.919 632 L HN 0.377 nan 8.230 nan 0.000 0.442 633 T N 0.328 114.818 114.554 -0.106 0.000 2.746 633 T HA -0.165 4.185 4.350 0.000 0.000 0.267 633 T C 1.902 176.590 174.700 -0.019 0.000 1.039 633 T CA 1.260 63.345 62.100 -0.024 0.000 1.142 633 T CB -0.212 68.649 68.868 -0.012 0.000 0.866 633 T HN 0.218 nan 8.240 nan 0.000 0.444 634 L N -0.851 120.281 121.223 -0.153 0.000 2.313 634 L HA 0.096 4.436 4.340 0.000 0.000 0.214 634 L C 2.198 179.026 176.870 -0.069 0.000 1.119 634 L CA 0.918 55.678 54.840 -0.133 0.000 0.809 634 L CB -0.436 41.473 42.059 -0.250 0.000 0.933 634 L HN 0.328 nan 8.230 nan 0.000 0.449 635 Y N -1.038 119.248 120.300 -0.023 0.000 2.314 635 Y HA -0.227 4.323 4.550 0.000 0.000 0.293 635 Y C 2.368 178.308 175.900 0.067 0.000 1.129 635 Y CA 0.171 58.270 58.100 -0.002 0.000 1.201 635 Y CB 0.160 38.587 38.460 -0.055 0.000 0.999 635 Y HN 0.117 nan 8.280 nan 0.000 0.541 636 L N 0.577 121.957 121.223 0.262 0.000 2.005 636 L HA -0.114 4.226 4.340 0.000 0.000 0.207 636 L C 2.354 179.296 176.870 0.120 0.000 1.072 636 L CA 2.085 57.071 54.840 0.244 0.000 0.744 636 L CB -1.046 41.177 42.059 0.273 0.000 0.895 636 L HN 0.080 nan 8.230 nan 0.000 0.433 637 A N -0.890 121.990 122.820 0.100 0.000 2.121 637 A HA 0.134 4.454 4.320 0.000 0.000 0.218 637 A C 2.070 179.692 177.584 0.063 0.000 1.154 637 A CA 1.304 53.384 52.037 0.072 0.000 0.679 637 A CB -0.867 18.176 19.000 0.072 0.000 0.795 637 A HN 0.566 nan 8.150 nan 0.000 0.458 638 A N -1.363 121.504 122.820 0.079 0.000 2.430 638 A HA 0.476 4.796 4.320 0.000 0.000 0.243 638 A C 1.370 178.988 177.584 0.056 0.000 1.254 638 A CA 0.695 52.773 52.037 0.068 0.000 0.914 638 A CB -0.878 18.174 19.000 0.087 0.000 0.998 638 A HN 1.751 nan 8.150 nan 0.000 0.515 639 G N 0.180 109.010 108.800 0.049 0.000 2.352 639 G HA2 -0.122 3.838 3.960 0.000 0.000 0.283 639 G HA3 -0.122 3.838 3.960 0.000 0.000 0.283 639 G C 0.059 174.972 174.900 0.022 0.000 0.946 639 G CA 0.707 45.815 45.100 0.013 0.000 1.317 639 G HN 1.130 nan 8.290 nan 0.000 0.478 640 S N 0.987 116.720 115.700 0.056 0.000 2.745 640 S HA 0.525 4.995 4.470 0.000 0.000 0.283 640 S C 1.342 175.957 174.600 0.026 0.000 1.170 640 S CA -0.971 57.245 58.200 0.026 0.000 1.119 640 S CB 0.480 63.692 63.200 0.020 0.000 1.035 640 S HN 0.301 nan 8.310 nan 0.000 0.483 641 L N 3.813 125.065 121.223 0.049 0.000 2.109 641 L HA 0.051 4.392 4.340 0.000 0.000 0.207 641 L C 1.608 178.560 176.870 0.137 0.000 1.086 641 L CA 1.754 56.679 54.840 0.142 0.000 0.760 641 L CB -1.442 40.719 42.059 0.170 0.000 0.910 641 L HN 0.589 nan 8.230 nan 0.000 0.437 642 D N -0.380 120.045 120.400 0.041 0.000 2.117 642 D HA -0.172 4.468 4.640 0.000 0.000 0.197 642 D C 2.168 178.397 176.300 -0.119 0.000 0.987 642 D CA 0.930 54.926 54.000 -0.007 0.000 0.829 642 D CB 0.047 40.830 40.800 -0.030 0.000 0.961 642 D HN 0.087 nan 8.370 nan 0.000 0.460 643 K N 0.377 120.610 120.400 -0.278 0.000 2.103 643 K HA 0.021 4.341 4.320 0.000 0.000 0.204 643 K C 2.154 178.305 176.600 -0.748 0.000 1.052 643 K CA 0.311 56.231 56.287 -0.612 0.000 0.945 643 K CB -0.311 31.573 32.500 -1.027 0.000 0.722 643 K HN 0.143 nan 8.250 nan 0.000 0.443 644 V N 1.561 121.123 119.914 -0.588 0.000 2.358 644 V HA -0.198 3.922 4.120 0.000 0.000 0.246 644 V C 2.478 178.314 176.094 -0.430 0.000 1.047 644 V CA 1.867 63.803 62.300 -0.606 0.000 1.035 644 V CB -0.826 30.597 31.823 -0.667 0.000 0.658 644 V HN 0.234 nan 8.190 nan 0.000 0.452 645 A N -0.029 122.760 122.820 -0.051 0.000 1.940 645 A HA -0.220 4.100 4.320 0.000 0.000 0.219 645 A C 2.481 180.135 177.584 0.117 0.000 1.176 645 A CA 2.251 54.411 52.037 0.204 0.000 0.631 645 A CB -0.717 18.411 19.000 0.213 0.000 0.814 645 A HN 0.516 nan 8.150 nan 0.000 0.446 646 S N 0.036 115.717 115.700 -0.031 0.000 2.370 646 S HA -0.141 4.329 4.470 0.000 0.000 0.226 646 S C 1.756 176.359 174.600 0.005 0.000 1.033 646 S CA 1.538 59.719 58.200 -0.031 0.000 1.011 646 S CB -0.364 62.779 63.200 -0.096 0.000 0.852 646 S HN 0.538 nan 8.310 nan 0.000 0.457 647 I N -0.285 120.253 120.570 -0.054 0.000 2.286 647 I HA -0.067 4.103 4.170 0.000 0.000 0.245 647 I C 1.980 178.208 176.117 0.185 0.000 1.104 647 I CA 0.810 62.112 61.300 0.002 0.000 1.397 647 I CB -1.492 36.443 38.000 -0.109 0.000 1.072 647 I HN 0.376 nan 8.210 nan 0.000 0.417 648 W N 1.309 122.687 121.300 0.131 0.000 2.453 648 W HA 0.067 4.727 4.660 0.000 0.000 0.289 648 W C 2.517 179.180 176.519 0.241 0.000 1.215 648 W CA 0.234 57.721 57.345 0.236 0.000 1.297 648 W CB -1.138 28.538 29.460 0.360 0.000 1.113 648 W HN 0.098 nan 8.180 nan 0.000 0.551 649 L N 0.799 122.243 121.223 0.368 0.000 2.141 649 L HA -0.214 4.126 4.340 0.000 0.000 0.209 649 L C 2.699 179.627 176.870 0.096 0.000 1.094 649 L CA 1.763 56.654 54.840 0.085 0.000 0.763 649 L CB -1.057 41.004 42.059 0.003 0.000 0.908 649 L HN -0.060 nan 8.230 nan 0.000 0.437 650 S N -0.327 115.446 115.700 0.121 0.000 2.399 650 S HA -0.210 4.261 4.470 0.000 0.000 0.231 650 S C 1.594 176.261 174.600 0.111 0.000 1.022 650 S CA 1.240 59.497 58.200 0.094 0.000 0.983 650 S CB -0.347 62.901 63.200 0.079 0.000 0.803 650 S HN 0.537 nan 8.310 nan 0.000 0.480 651 E N -0.215 120.077 120.200 0.153 0.000 2.489 651 E HA 0.183 4.534 4.350 0.000 0.000 0.193 651 E C 1.214 177.869 176.600 0.093 0.000 1.057 651 E CA -0.055 56.418 56.400 0.121 0.000 0.866 651 E CB -0.203 29.588 29.700 0.151 0.000 0.916 651 E HN 0.633 nan 8.360 nan 0.000 0.500 652 F N 2.589 122.510 119.950 -0.049 0.000 2.102 652 F HA -0.089 4.438 4.527 0.000 0.000 0.298 652 F C -0.919 174.827 175.800 -0.090 0.000 1.105 652 F CA 1.194 59.116 58.000 -0.130 0.000 1.239 652 F CB -0.641 38.194 39.000 -0.274 0.000 0.991 652 F HN 0.008 nan 8.300 nan 0.000 0.474 653 P HA -0.126 nan 4.420 nan 0.000 0.220 653 P C 1.051 178.308 177.300 -0.072 0.000 1.148 653 P CA 1.646 64.753 63.100 0.011 0.000 0.803 653 P CB -0.064 31.676 31.700 0.068 0.000 0.782 654 D N -0.917 119.447 120.400 -0.059 0.000 2.103 654 D HA -0.088 4.552 4.640 0.000 0.000 0.199 654 D C 1.824 178.057 176.300 -0.112 0.000 0.978 654 D CA 0.986 54.949 54.000 -0.062 0.000 0.829 654 D CB -0.308 40.477 40.800 -0.026 0.000 0.981 654 D HN 0.052 nan 8.370 nan 0.000 0.464 655 L N 1.537 122.660 121.223 -0.168 0.000 2.093 655 L HA -0.109 4.231 4.340 0.000 0.000 0.208 655 L C 2.203 178.913 176.870 -0.267 0.000 1.085 655 L CA 1.491 56.209 54.840 -0.203 0.000 0.755 655 L CB -0.391 41.536 42.059 -0.221 0.000 0.904 655 L HN -0.035 nan 8.230 nan 0.000 0.435 656 E N -0.649 119.317 120.200 -0.391 0.000 2.110 656 E HA -0.245 4.105 4.350 0.000 0.000 0.193 656 E C 0.930 177.424 176.600 -0.178 0.000 0.988 656 E CA 1.490 57.682 56.400 -0.347 0.000 0.804 656 E CB 0.078 29.533 29.700 -0.408 0.000 0.745 656 E HN 0.493 nan 8.360 nan 0.000 0.458 657 D N -0.489 119.829 120.400 -0.136 0.000 2.349 657 D HA 0.009 4.650 4.640 0.000 0.000 0.224 657 D C 0.796 177.053 176.300 -0.071 0.000 1.029 657 D CA 0.466 54.417 54.000 -0.081 0.000 0.879 657 D CB 0.274 41.039 40.800 -0.057 0.000 0.906 657 D HN 0.089 nan 8.370 nan 0.000 0.528 658 K N -0.388 119.959 120.400 -0.087 0.000 2.353 658 K HA 0.246 4.566 4.320 0.000 0.000 0.195 658 K C 1.353 177.911 176.600 -0.070 0.000 1.031 658 K CA 0.027 56.272 56.287 -0.070 0.000 1.079 658 K CB 0.820 33.279 32.500 -0.068 0.000 0.857 658 K HN 0.126 nan 8.250 nan 0.000 0.535 659 L N 0.181 121.353 121.223 -0.086 0.000 2.357 659 L HA 0.038 4.378 4.340 0.000 0.000 0.211 659 L C 2.160 178.996 176.870 -0.057 0.000 1.075 659 L CA 0.475 55.268 54.840 -0.077 0.000 0.830 659 L CB 0.067 42.064 42.059 -0.103 0.000 0.996 659 L HN -0.065 nan 8.230 nan 0.000 0.467 660 K N 1.072 121.439 120.400 -0.054 0.000 2.097 660 K HA -0.133 4.188 4.320 0.000 0.000 0.205 660 K C 1.881 178.464 176.600 -0.028 0.000 1.050 660 K CA 1.491 57.757 56.287 -0.035 0.000 0.938 660 K CB 0.043 32.525 32.500 -0.030 0.000 0.718 660 K HN 0.037 nan 8.250 nan 0.000 0.442 661 K N 0.020 120.400 120.400 -0.033 0.000 2.288 661 K HA -0.080 4.241 4.320 0.000 0.000 0.201 661 K C 0.428 177.013 176.600 -0.025 0.000 1.048 661 K CA 1.081 57.352 56.287 -0.027 0.000 0.956 661 K CB 0.021 32.504 32.500 -0.028 0.000 0.746 661 K HN 0.117 nan 8.250 nan 0.000 0.461 662 D N 1.132 121.514 120.400 -0.030 0.000 2.676 662 D HA 0.023 4.663 4.640 0.000 0.000 0.239 662 D C -0.801 175.485 176.300 -0.022 0.000 1.213 662 D CA 0.030 54.014 54.000 -0.028 0.000 0.835 662 D CB -0.500 40.279 40.800 -0.036 0.000 1.009 662 D HN 0.043 nan 8.370 nan 0.000 0.479 663 N N 1.090 119.780 118.700 -0.018 0.000 2.714 663 N HA -0.229 4.511 4.740 0.000 0.000 0.253 663 N C -0.771 174.733 175.510 -0.010 0.000 1.024 663 N CA 0.859 53.902 53.050 -0.012 0.000 0.726 663 N CB -0.838 37.643 38.487 -0.010 0.000 0.908 663 N HN 0.468 nan 8.380 nan 0.000 0.542 664 K N -0.534 119.859 120.400 -0.011 0.000 2.469 664 K HA 0.411 4.731 4.320 0.000 0.000 0.254 664 K C 0.402 177.004 176.600 0.002 0.000 0.939 664 K CA -0.763 55.519 56.287 -0.008 0.000 0.812 664 K CB 1.703 34.189 32.500 -0.023 0.000 1.301 664 K HN 0.196 nan 8.250 nan 0.000 0.433 665 T N -1.081 113.485 114.554 0.020 0.000 2.802 665 T HA 0.121 4.471 4.350 0.000 0.000 0.305 665 T C 1.676 176.404 174.700 0.046 0.000 1.053 665 T CA -0.636 61.489 62.100 0.040 0.000 1.058 665 T CB 0.355 69.266 68.868 0.071 0.000 0.988 665 T HN 0.372 nan 8.240 nan 0.000 0.539 666 I N 0.541 121.146 120.570 0.057 0.000 2.151 666 I HA -0.155 4.015 4.170 0.000 0.000 0.243 666 I C 2.190 178.371 176.117 0.107 0.000 1.080 666 I CA 1.992 63.329 61.300 0.062 0.000 1.339 666 I CB -1.310 36.720 38.000 0.049 0.000 1.039 666 I HN 0.826 nan 8.210 nan 0.000 0.409 667 Y N 1.956 122.269 120.300 0.021 0.000 2.200 667 Y HA -0.202 4.348 4.550 0.000 0.000 0.290 667 Y C 2.548 178.491 175.900 0.071 0.000 1.137 667 Y CA 1.735 59.863 58.100 0.047 0.000 1.163 667 Y CB -0.319 38.152 38.460 0.018 0.000 0.988 667 Y HN 0.233 nan 8.280 nan 0.000 0.518 668 E N -0.104 120.053 120.200 -0.071 0.000 2.110 668 E HA -0.174 4.176 4.350 0.000 0.000 0.193 668 E C 2.327 178.841 176.600 -0.143 0.000 0.988 668 E CA 0.875 57.182 56.400 -0.155 0.000 0.804 668 E CB -0.269 29.414 29.700 -0.029 0.000 0.745 668 E HN 0.578 nan 8.360 nan 0.000 0.458 669 A N 0.712 123.487 122.820 -0.074 0.000 1.930 669 A HA -0.225 4.095 4.320 0.000 0.000 0.217 669 A C 1.911 179.444 177.584 -0.084 0.000 1.175 669 A CA 1.886 53.879 52.037 -0.074 0.000 0.627 669 A CB -0.611 18.364 19.000 -0.041 0.000 0.815 669 A HN 0.303 nan 8.150 nan 0.000 0.443 670 H N -0.796 118.185 119.070 -0.148 0.000 2.333 670 H HA -0.015 4.541 4.556 0.000 0.000 0.302 670 H C 2.448 177.681 175.328 -0.157 0.000 1.075 670 H CA 1.851 57.832 56.048 -0.111 0.000 1.348 670 H CB -0.125 29.608 29.762 -0.048 0.000 1.393 670 H HN 0.397 nan 8.280 nan 0.000 0.509 671 S N -0.549 114.949 115.700 -0.336 0.000 2.368 671 S HA -0.182 4.288 4.470 0.000 0.000 0.225 671 S C 2.128 176.587 174.600 -0.235 0.000 1.030 671 S CA 1.664 59.620 58.200 -0.408 0.000 0.999 671 S CB -0.263 62.488 63.200 -0.748 0.000 0.844 671 S HN 0.549 nan 8.310 nan 0.000 0.459 672 E N 0.154 120.234 120.200 -0.200 0.000 2.158 672 E HA -0.036 4.314 4.350 0.000 0.000 0.191 672 E C 2.192 178.729 176.600 -0.105 0.000 0.982 672 E CA 0.970 57.297 56.400 -0.122 0.000 0.823 672 E CB -0.728 28.907 29.700 -0.108 0.000 0.766 672 E HN 0.551 nan 8.360 nan 0.000 0.468 673 C N -0.318 118.889 119.300 -0.156 0.000 2.466 673 C HA 0.061 4.522 4.460 0.000 0.000 0.278 673 C C 2.445 177.431 174.990 -0.006 0.000 1.288 673 C CA 0.390 59.297 59.018 -0.185 0.000 1.722 673 C CB -1.139 26.364 27.740 -0.395 0.000 2.017 673 C HN 0.479 nan 8.230 nan 0.000 0.488 674 L N 0.082 121.318 121.223 0.022 0.000 1.994 674 L HA -0.143 4.197 4.340 0.000 0.000 0.208 674 L C 2.835 179.786 176.870 0.134 0.000 1.071 674 L CA 2.240 57.167 54.840 0.145 0.000 0.745 674 L CB -1.173 40.897 42.059 0.017 0.000 0.892 674 L HN 0.318 nan 8.230 nan 0.000 0.431 675 T N -0.965 113.656 114.554 0.112 0.000 2.684 675 T HA -0.245 4.105 4.350 0.000 0.000 0.267 675 T C 1.819 176.519 174.700 0.000 0.000 1.036 675 T CA 1.533 63.702 62.100 0.115 0.000 1.148 675 T CB -0.196 68.758 68.868 0.143 0.000 0.863 675 T HN 0.310 nan 8.240 nan 0.000 0.436 676 E N 0.465 120.669 120.200 0.006 0.000 2.049 676 E HA -0.162 4.189 4.350 0.000 0.000 0.198 676 E C 2.025 178.612 176.600 -0.023 0.000 1.007 676 E CA 1.360 57.747 56.400 -0.022 0.000 0.809 676 E CB -0.452 29.227 29.700 -0.036 0.000 0.749 676 E HN 0.507 nan 8.360 nan 0.000 0.450 677 F N 1.598 121.487 119.950 -0.102 0.000 2.046 677 F HA -0.262 4.265 4.527 0.000 0.000 0.297 677 F C 2.325 178.052 175.800 -0.122 0.000 1.123 677 F CA 1.610 59.555 58.000 -0.091 0.000 1.199 677 F CB -0.493 38.550 39.000 0.070 0.000 0.972 677 F HN -0.002 nan 8.300 nan 0.000 0.474 678 I N 0.950 121.383 120.570 -0.229 0.000 2.087 678 I HA -0.335 3.835 4.170 0.000 0.000 0.240 678 I C 2.393 178.325 176.117 -0.308 0.000 1.054 678 I CA 1.903 62.895 61.300 -0.514 0.000 1.311 678 I CB -1.647 35.678 38.000 -1.124 0.000 1.024 678 I HN 0.343 nan 8.210 nan 0.000 0.402 679 E N -0.017 120.047 120.200 -0.227 0.000 2.114 679 E HA -0.274 4.076 4.350 0.000 0.000 0.199 679 E C 2.396 178.948 176.600 -0.080 0.000 1.008 679 E CA 1.416 57.759 56.400 -0.094 0.000 0.810 679 E CB -0.199 29.467 29.700 -0.057 0.000 0.739 679 E HN 0.355 nan 8.360 nan 0.000 0.456 680 R N -0.013 120.387 120.500 -0.168 0.000 2.066 680 R HA -0.150 4.191 4.340 0.000 0.000 0.232 680 R C 2.255 178.482 176.300 -0.121 0.000 1.131 680 R CA 1.282 57.249 56.100 -0.223 0.000 0.955 680 R CB -0.329 29.689 30.300 -0.470 0.000 0.851 680 R HN 0.180 nan 8.270 nan 0.000 0.432 681 F N 1.357 121.116 119.950 -0.318 0.000 2.216 681 F HA -0.175 4.352 4.527 0.000 0.000 0.300 681 F C 1.996 177.878 175.800 0.136 0.000 1.085 681 F CA 1.922 59.905 58.000 -0.028 0.000 1.326 681 F CB -0.214 38.644 39.000 -0.238 0.000 1.027 681 F HN -0.002 nan 8.300 nan 0.000 0.497 682 T N -0.535 114.080 114.554 0.102 0.000 2.777 682 T HA -0.126 4.224 4.350 0.000 0.000 0.266 682 T C 2.177 176.885 174.700 0.013 0.000 1.040 682 T CA 1.474 63.601 62.100 0.045 0.000 1.141 682 T CB -0.714 68.202 68.868 0.080 0.000 0.868 682 T HN 0.115 nan 8.240 nan 0.000 0.444 683 V N 1.027 120.987 119.914 0.077 0.000 2.427 683 V HA -0.084 4.036 4.120 0.000 0.000 0.248 683 V C 2.015 178.292 176.094 0.305 0.000 1.051 683 V CA 1.373 63.769 62.300 0.161 0.000 1.048 683 V CB -0.704 31.214 31.823 0.158 0.000 0.666 683 V HN 0.408 nan 8.190 nan 0.000 0.456 684 F N 0.748 120.768 119.950 0.116 0.000 2.206 684 F HA -0.086 4.442 4.527 0.000 0.000 0.298 684 F C 2.616 178.441 175.800 0.043 0.000 1.090 684 F CA 1.555 59.655 58.000 0.166 0.000 1.323 684 F CB -0.388 38.757 39.000 0.241 0.000 1.028 684 F HN 0.081 nan 8.300 nan 0.000 0.492 685 S N -0.086 115.503 115.700 -0.186 0.000 2.469 685 S HA -0.222 4.249 4.470 0.000 0.000 0.238 685 S C 1.818 176.236 174.600 -0.302 0.000 0.998 685 S CA 1.481 59.464 58.200 -0.362 0.000 0.957 685 S CB -0.719 62.254 63.200 -0.378 0.000 0.764 685 S HN 0.570 nan 8.310 nan 0.000 0.514 686 N N -0.389 118.146 118.700 -0.275 0.000 2.416 686 N HA 0.141 4.881 4.740 0.000 0.000 0.177 686 N C 0.413 175.587 175.510 -0.561 0.000 1.036 686 N CA 0.770 53.559 53.050 -0.434 0.000 0.901 686 N CB -0.048 38.100 38.487 -0.566 0.000 0.976 686 N HN 0.398 nan 8.380 nan 0.000 0.444 687 F N -0.198 119.600 119.950 -0.254 0.000 2.668 687 F HA 0.423 4.950 4.527 0.000 0.000 0.297 687 F C 0.259 175.886 175.800 -0.288 0.000 1.124 687 F CA -0.222 57.643 58.000 -0.224 0.000 1.353 687 F CB 0.383 39.282 39.000 -0.169 0.000 0.992 687 F HN -0.057 nan 8.300 nan 0.000 0.524 688 I N -0.100 120.336 120.570 -0.224 0.000 3.042 688 I HA 0.388 4.559 4.170 0.000 0.000 0.310 688 I C -1.169 174.853 176.117 -0.158 0.000 1.117 688 I CA -0.919 60.239 61.300 -0.237 0.000 1.003 688 I CB 1.883 39.628 38.000 -0.426 0.000 1.228 688 I HN -0.146 nan 8.210 nan 0.000 0.443 689 N N 4.430 123.066 118.700 -0.108 0.000 2.626 689 N HA 0.624 5.364 4.740 0.000 0.000 0.249 689 N C -0.615 174.860 175.510 -0.059 0.000 1.021 689 N CA -0.384 52.622 53.050 -0.075 0.000 0.886 689 N CB 1.707 40.166 38.487 -0.048 0.000 1.149 689 N HN 0.881 nan 8.380 nan 0.000 0.517 695 N N 1.021 119.698 118.700 -0.039 0.000 2.167 695 N HA 0.065 4.805 4.740 0.000 0.000 0.234 695 N C 0.207 175.691 175.510 -0.043 0.000 1.312 695 N CA -0.501 52.523 53.050 -0.043 0.000 0.861 695 N CB 0.389 38.859 38.487 -0.030 0.000 1.217 695 N HN 0.308 nan 8.380 nan 0.000 0.504 696 N N 2.090 120.763 118.700 -0.046 0.000 2.414 696 N HA -0.054 4.686 4.740 0.000 0.000 0.268 696 N C 0.456 175.935 175.510 -0.050 0.000 1.286 696 N CA 0.580 53.605 53.050 -0.042 0.000 0.896 696 N CB 0.718 39.184 38.487 -0.035 0.000 1.093 696 N HN 0.345 nan 8.380 nan 0.000 0.480 697 E N 2.373 122.550 120.200 -0.038 0.000 2.204 697 E HA -0.197 4.153 4.350 0.000 0.000 0.194 697 E C 1.031 177.607 176.600 -0.039 0.000 0.989 697 E CA 0.770 57.150 56.400 -0.035 0.000 0.824 697 E CB 0.196 29.881 29.700 -0.025 0.000 0.756 697 E HN 0.697 nan 8.360 nan 0.000 0.477 698 Q N 0.312 120.085 119.800 -0.046 0.000 2.389 698 Q HA -0.079 4.261 4.340 0.000 0.000 0.204 698 Q C 2.070 178.025 176.000 -0.075 0.000 0.944 698 Q CA 0.249 56.013 55.803 -0.066 0.000 0.908 698 Q CB 0.248 28.945 28.738 -0.068 0.000 1.002 698 Q HN 0.191 nan 8.270 nan 0.000 0.493 699 L N 0.234 121.425 121.223 -0.053 0.000 2.127 699 L HA -0.098 4.242 4.340 0.000 0.000 0.203 699 L C 1.882 178.744 176.870 -0.012 0.000 1.080 699 L CA 1.069 55.885 54.840 -0.039 0.000 0.768 699 L CB -0.206 41.784 42.059 -0.115 0.000 0.924 699 L HN 0.151 nan 8.230 nan 0.000 0.444 700 I N 0.323 120.852 120.570 -0.068 0.000 2.286 700 I HA -0.211 3.960 4.170 0.000 0.000 0.248 700 I C 2.624 178.781 176.117 0.068 0.000 1.115 700 I CA 1.398 62.672 61.300 -0.043 0.000 1.392 700 I CB -1.978 35.990 38.000 -0.053 0.000 1.065 700 I HN 0.352 nan 8.210 nan 0.000 0.418 701 A N 0.580 123.417 122.820 0.028 0.000 1.968 701 A HA -0.132 4.188 4.320 0.000 0.000 0.217 701 A C 2.247 179.848 177.584 0.028 0.000 1.169 701 A CA 1.090 53.141 52.037 0.023 0.000 0.638 701 A CB -0.243 18.745 19.000 -0.020 0.000 0.812 701 A HN 0.202 nan 8.150 nan 0.000 0.446 702 K N -0.997 119.406 120.400 0.005 0.000 2.155 702 K HA 0.021 4.342 4.320 0.000 0.000 0.203 702 K C 1.532 178.193 176.600 0.102 0.000 1.052 702 K CA 0.740 56.997 56.287 -0.051 0.000 0.948 702 K CB -0.584 31.773 32.500 -0.239 0.000 0.728 702 K HN 0.487 nan 8.250 nan 0.000 0.448 703 F N 1.640 121.592 119.950 0.004 0.000 2.102 703 F HA -0.132 4.396 4.527 0.000 0.000 0.298 703 F C 2.263 178.126 175.800 0.105 0.000 1.105 703 F CA 1.105 59.143 58.000 0.063 0.000 1.239 703 F CB -0.612 38.439 39.000 0.085 0.000 0.991 703 F HN -0.118 nan 8.300 nan 0.000 0.474 704 L N -0.417 120.961 121.223 0.259 0.000 2.079 704 L HA -0.233 4.107 4.340 0.000 0.000 0.210 704 L C 2.200 179.141 176.870 0.118 0.000 1.081 704 L CA 1.505 56.445 54.840 0.167 0.000 0.752 704 L CB -0.629 41.502 42.059 0.120 0.000 0.896 704 L HN 0.158 nan 8.230 nan 0.000 0.433 705 E N -0.888 119.378 120.200 0.110 0.000 2.268 705 E HA -0.222 4.128 4.350 0.000 0.000 0.195 705 E C 1.859 178.515 176.600 0.094 0.000 0.995 705 E CA 0.907 57.371 56.400 0.107 0.000 0.836 705 E CB -0.009 29.765 29.700 0.124 0.000 0.763 705 E HN 0.420 nan 8.360 nan 0.000 0.491 706 F N 0.768 120.662 119.950 -0.094 0.000 2.416 706 F HA -0.054 4.473 4.527 0.000 0.000 0.296 706 F C 1.756 177.447 175.800 -0.182 0.000 1.099 706 F CA 0.462 58.344 58.000 -0.196 0.000 1.427 706 F CB 0.260 39.032 39.000 -0.380 0.000 1.079 706 F HN -0.074 nan 8.300 nan 0.000 0.536 707 I N 0.668 121.226 120.570 -0.020 0.000 2.286 707 I HA -0.283 3.887 4.170 0.000 0.000 0.248 707 I C 1.903 177.955 176.117 -0.108 0.000 1.115 707 I CA 1.069 62.344 61.300 -0.043 0.000 1.392 707 I CB -1.550 36.504 38.000 0.090 0.000 1.065 707 I HN 0.221 nan 8.210 nan 0.000 0.418 708 N N 1.007 119.667 118.700 -0.067 0.000 2.188 708 N HA -0.097 4.643 4.740 0.000 0.000 0.184 708 N C 2.061 177.504 175.510 -0.112 0.000 1.018 708 N CA 1.034 54.051 53.050 -0.055 0.000 0.858 708 N CB -0.255 38.236 38.487 0.006 0.000 0.989 708 N HN 0.343 nan 8.380 nan 0.000 0.426 709 L N 0.550 121.662 121.223 -0.185 0.000 2.056 709 L HA -0.109 4.232 4.340 0.000 0.000 0.207 709 L C 2.220 178.894 176.870 -0.326 0.000 1.078 709 L CA 1.069 55.776 54.840 -0.223 0.000 0.749 709 L CB -0.739 41.143 42.059 -0.294 0.000 0.901 709 L HN 0.132 nan 8.230 nan 0.000 0.433 710 T N -1.116 113.138 114.554 -0.500 0.000 2.674 710 T HA -0.180 4.171 4.350 0.000 0.000 0.265 710 T C 1.926 176.420 174.700 -0.343 0.000 1.039 710 T CA 1.986 63.809 62.100 -0.462 0.000 1.150 710 T CB -0.502 68.054 68.868 -0.520 0.000 0.864 710 T HN 0.539 nan 8.240 nan 0.000 0.427 711 T N 1.509 115.877 114.554 -0.311 0.000 2.833 711 T HA -0.123 4.227 4.350 0.000 0.000 0.269 711 T C 2.218 176.711 174.700 -0.345 0.000 1.054 711 T CA 1.496 63.360 62.100 -0.393 0.000 1.135 711 T CB -0.685 68.066 68.868 -0.195 0.000 0.869 711 T HN 0.490 nan 8.240 nan 0.000 0.466 712 S N 1.853 117.424 115.700 -0.214 0.000 2.481 712 S HA -0.085 4.385 4.470 0.000 0.000 0.231 712 S C 2.092 176.603 174.600 -0.148 0.000 0.996 712 S CA 1.086 59.200 58.200 -0.145 0.000 0.942 712 S CB -1.095 62.052 63.200 -0.089 0.000 0.768 712 S HN 0.806 nan 8.310 nan 0.000 0.520 713 T N -3.174 111.265 114.554 -0.192 0.000 3.065 713 T HA 0.471 4.821 4.350 0.000 0.000 0.252 713 T C 1.536 176.129 174.700 -0.178 0.000 1.099 713 T CA 0.687 62.694 62.100 -0.154 0.000 1.063 713 T CB -0.240 68.543 68.868 -0.141 0.000 0.948 713 T HN 1.245 nan 8.240 nan 0.000 0.506 714 G N 1.561 110.175 108.800 -0.310 0.000 2.131 714 G HA2 -0.222 3.738 3.960 0.000 0.000 0.223 714 G HA3 -0.222 3.738 3.960 0.000 0.000 0.223 714 G C -0.016 174.645 174.900 -0.399 0.000 0.990 714 G CA -0.090 44.790 45.100 -0.367 0.000 0.671 714 G HN 0.636 nan 8.290 nan 0.000 0.521 715 N N 0.444 118.895 118.700 -0.415 0.000 3.234 715 N HA 0.487 5.227 4.740 0.000 0.000 0.272 715 N C 1.197 176.580 175.510 -0.211 0.000 1.254 715 N CA -0.875 52.046 53.050 -0.216 0.000 1.087 715 N CB -0.359 38.054 38.487 -0.123 0.000 1.356 715 N HN 0.188 nan 8.380 nan 0.000 0.511 716 F N 0.312 120.279 119.950 0.028 0.000 2.234 716 F HA -0.042 4.486 4.527 0.000 0.000 0.299 716 F C 2.235 178.074 175.800 0.064 0.000 1.087 716 F CA 0.682 58.706 58.000 0.041 0.000 1.340 716 F CB 0.131 39.150 39.000 0.032 0.000 1.031 716 F HN 0.407 nan 8.300 nan 0.000 0.500 717 E N 0.705 121.044 120.200 0.231 0.000 2.058 717 E HA -0.252 4.098 4.350 0.000 0.000 0.194 717 E C 2.129 178.830 176.600 0.167 0.000 0.997 717 E CA 1.245 57.746 56.400 0.168 0.000 0.801 717 E CB -0.247 29.529 29.700 0.127 0.000 0.746 717 E HN 0.310 nan 8.360 nan 0.000 0.450 718 L N 0.337 121.663 121.223 0.172 0.000 2.056 718 L HA -0.030 4.310 4.340 0.000 0.000 0.207 718 L C 2.184 179.283 176.870 0.381 0.000 1.078 718 L CA 1.997 56.995 54.840 0.263 0.000 0.749 718 L CB -0.625 41.578 42.059 0.241 0.000 0.901 718 L HN 0.198 nan 8.230 nan 0.000 0.433 719 A N -1.438 121.531 122.820 0.249 0.000 1.877 719 A HA -0.215 4.105 4.320 0.000 0.000 0.216 719 A C 2.256 180.021 177.584 0.301 0.000 1.186 719 A CA 2.362 54.551 52.037 0.253 0.000 0.620 719 A CB -1.259 17.814 19.000 0.123 0.000 0.822 719 A HN 0.497 nan 8.150 nan 0.000 0.443 720 T N -0.458 114.240 114.554 0.240 0.000 2.720 720 T HA -0.162 4.188 4.350 0.000 0.000 0.268 720 T C 1.835 176.643 174.700 0.180 0.000 1.037 720 T CA 1.754 63.970 62.100 0.193 0.000 1.144 720 T CB -0.262 68.697 68.868 0.152 0.000 0.864 720 T HN 0.619 nan 8.240 nan 0.000 0.444 721 E N 0.212 120.517 120.200 0.175 0.000 2.160 721 E HA -0.068 4.282 4.350 0.000 0.000 0.195 721 E C 1.522 178.145 176.600 0.038 0.000 0.991 721 E CA 1.093 57.539 56.400 0.075 0.000 0.810 721 E CB -0.316 29.402 29.700 0.029 0.000 0.742 721 E HN 0.585 nan 8.360 nan 0.000 0.466 722 F N -0.705 119.356 119.950 0.184 0.000 2.387 722 F HA 0.104 4.631 4.527 0.000 0.000 0.294 722 F C 1.774 177.739 175.800 0.275 0.000 1.093 722 F CA 0.420 58.581 58.000 0.268 0.000 1.420 722 F CB 0.070 39.244 39.000 0.290 0.000 1.086 722 F HN -0.004 nan 8.300 nan 0.000 0.531 723 L N -0.125 121.317 121.223 0.364 0.000 2.141 723 L HA -0.199 4.141 4.340 0.000 0.000 0.209 723 L C 1.841 178.807 176.870 0.159 0.000 1.094 723 L CA 0.805 55.794 54.840 0.249 0.000 0.763 723 L CB -0.558 41.618 42.059 0.195 0.000 0.908 723 L HN 0.127 nan 8.230 nan 0.000 0.437 724 N N -0.771 118.006 118.700 0.128 0.000 2.331 724 N HA -0.103 4.637 4.740 0.000 0.000 0.180 724 N C 1.949 177.489 175.510 0.049 0.000 1.019 724 N CA 0.990 54.083 53.050 0.071 0.000 0.881 724 N CB -0.108 38.408 38.487 0.049 0.000 0.972 724 N HN 0.164 nan 8.380 nan 0.000 0.435 725 S N 0.793 116.534 115.700 0.069 0.000 2.402 725 S HA 0.048 4.519 4.470 0.000 0.000 0.229 725 S C 1.058 175.648 174.600 -0.016 0.000 1.021 725 S CA 0.419 58.639 58.200 0.034 0.000 0.974 725 S CB -0.020 63.236 63.200 0.092 0.000 0.800 725 S HN 0.213 nan 8.310 nan 0.000 0.484 726 L N 1.664 122.883 121.223 -0.006 0.000 2.456 726 L HA 0.322 4.662 4.340 0.000 0.000 0.257 726 L C -2.455 174.403 176.870 -0.020 0.000 1.162 726 L CA -2.187 52.622 54.840 -0.051 0.000 0.808 726 L CB -0.503 41.545 42.059 -0.019 0.000 1.136 726 L HN -0.091 nan 8.230 nan 0.000 0.466 727 P HA 0.070 nan 4.420 nan 0.000 0.276 727 P C -0.218 177.083 177.300 0.001 0.000 1.235 727 P CA -0.366 62.727 63.100 -0.013 0.000 0.772 727 P CB 0.761 32.450 31.700 -0.020 0.000 0.871 728 S N 0.217 115.922 115.700 0.007 0.000 2.859 728 S HA 0.037 4.507 4.470 0.000 0.000 0.245 728 S C 0.477 175.083 174.600 0.011 0.000 1.008 728 S CA -0.026 58.183 58.200 0.015 0.000 1.089 728 S CB -0.719 62.491 63.200 0.017 0.000 0.798 728 S HN 0.277 nan 8.310 nan 0.000 0.477 729 D N 2.007 122.411 120.400 0.006 0.000 2.201 729 D HA -0.002 4.638 4.640 0.000 0.000 0.209 729 D C 0.781 177.085 176.300 0.007 0.000 0.961 729 D CA 0.436 54.438 54.000 0.004 0.000 0.861 729 D CB -0.386 40.413 40.800 -0.001 0.000 0.997 729 D HN 0.558 nan 8.370 nan 0.000 0.486 730 N N 1.585 120.291 118.700 0.009 0.000 2.492 730 N HA -0.070 4.670 4.740 0.000 0.000 0.262 730 N C 1.094 176.615 175.510 0.018 0.000 1.202 730 N CA 0.063 53.121 53.050 0.013 0.000 0.926 730 N CB 1.335 39.831 38.487 0.015 0.000 1.078 730 N HN 0.142 nan 8.380 nan 0.000 0.454 731 E N 2.866 123.076 120.200 0.017 0.000 2.107 731 E HA -0.182 4.168 4.350 0.000 0.000 0.191 731 E C 0.901 177.515 176.600 0.025 0.000 0.982 731 E CA 1.100 57.511 56.400 0.019 0.000 0.809 731 E CB -0.070 29.639 29.700 0.015 0.000 0.756 731 E HN 0.680 nan 8.360 nan 0.000 0.459 732 E N 0.865 121.081 120.200 0.027 0.000 2.107 732 E HA -0.107 4.243 4.350 0.000 0.000 0.191 732 E C 2.272 178.900 176.600 0.046 0.000 0.982 732 E CA 1.094 57.515 56.400 0.035 0.000 0.809 732 E CB 0.104 29.825 29.700 0.035 0.000 0.756 732 E HN 0.134 nan 8.360 nan 0.000 0.459 733 V N 1.862 121.804 119.914 0.047 0.000 2.343 733 V HA -0.269 3.851 4.120 0.000 0.000 0.247 733 V C 2.409 178.536 176.094 0.055 0.000 1.051 733 V CA 1.729 64.064 62.300 0.059 0.000 1.036 733 V CB -0.404 31.451 31.823 0.053 0.000 0.654 733 V HN 0.204 nan 8.190 nan 0.000 0.451 734 K N -0.270 120.154 120.400 0.041 0.000 2.097 734 K HA -0.190 4.130 4.320 0.000 0.000 0.206 734 K C 2.105 178.728 176.600 0.038 0.000 1.049 734 K CA 1.995 58.303 56.287 0.036 0.000 0.933 734 K CB -0.201 32.315 32.500 0.026 0.000 0.717 734 K HN 0.553 nan 8.250 nan 0.000 0.442 735 T N 1.157 115.734 114.554 0.038 0.000 2.812 735 T HA -0.054 4.297 4.350 0.000 0.000 0.264 735 T C 1.537 176.266 174.700 0.049 0.000 1.042 735 T CA 0.844 62.967 62.100 0.037 0.000 1.140 735 T CB -0.063 68.824 68.868 0.033 0.000 0.870 735 T HN 0.243 nan 8.240 nan 0.000 0.445 736 E N 1.431 121.667 120.200 0.060 0.000 2.150 736 E HA -0.051 4.299 4.350 0.000 0.000 0.193 736 E C 2.208 178.861 176.600 0.088 0.000 0.985 736 E CA 0.867 57.314 56.400 0.078 0.000 0.814 736 E CB -0.111 29.642 29.700 0.088 0.000 0.752 736 E HN 0.478 nan 8.360 nan 0.000 0.466 737 K N 0.435 120.883 120.400 0.079 0.000 2.057 737 K HA -0.083 4.237 4.320 0.000 0.000 0.207 737 K C 2.105 178.739 176.600 0.057 0.000 1.049 737 K CA 1.218 57.550 56.287 0.076 0.000 0.931 737 K CB -0.089 32.449 32.500 0.064 0.000 0.714 737 K HN 0.020 nan 8.250 nan 0.000 0.440 738 A N 1.193 124.040 122.820 0.045 0.000 1.968 738 A HA -0.129 4.191 4.320 0.000 0.000 0.217 738 A C 2.052 179.652 177.584 0.026 0.000 1.169 738 A CA 1.090 53.145 52.037 0.029 0.000 0.638 738 A CB -0.306 18.708 19.000 0.024 0.000 0.812 738 A HN 0.186 nan 8.150 nan 0.000 0.446 739 R N -0.475 120.051 120.500 0.043 0.000 2.073 739 R HA -0.044 4.297 4.340 0.000 0.000 0.229 739 R C 1.862 178.191 176.300 0.048 0.000 1.120 739 R CA 1.533 57.661 56.100 0.047 0.000 0.967 739 R CB -0.250 30.090 30.300 0.067 0.000 0.862 739 R HN 0.299 nan 8.270 nan 0.000 0.436 740 V N 1.341 121.308 119.914 0.088 0.000 2.427 740 V HA -0.215 3.905 4.120 0.000 0.000 0.248 740 V C 2.219 178.287 176.094 -0.043 0.000 1.051 740 V CA 1.236 63.606 62.300 0.117 0.000 1.048 740 V CB -0.387 31.576 31.823 0.234 0.000 0.666 740 V HN 0.295 nan 8.190 nan 0.000 0.456 741 L N -0.373 120.841 121.223 -0.015 0.000 2.017 741 L HA -0.151 4.190 4.340 0.000 0.000 0.208 741 L C 2.100 178.915 176.870 -0.092 0.000 1.073 741 L CA 2.056 56.871 54.840 -0.042 0.000 0.745 741 L CB -0.365 41.688 42.059 -0.009 0.000 0.894 741 L HN 0.187 nan 8.230 nan 0.000 0.432 742 I N -0.710 119.811 120.570 -0.081 0.000 2.286 742 I HA -0.156 4.014 4.170 0.000 0.000 0.245 742 I C 2.504 178.526 176.117 -0.158 0.000 1.104 742 I CA 1.277 62.522 61.300 -0.091 0.000 1.397 742 I CB -0.746 37.223 38.000 -0.051 0.000 1.072 742 I HN 0.240 nan 8.210 nan 0.000 0.417 743 A N 0.012 122.701 122.820 -0.219 0.000 2.019 743 A HA -0.180 4.140 4.320 0.000 0.000 0.219 743 A C 2.456 179.641 177.584 -0.664 0.000 1.164 743 A CA 2.058 53.886 52.037 -0.349 0.000 0.644 743 A CB -0.767 18.072 19.000 -0.269 0.000 0.805 743 A HN 0.514 nan 8.150 nan 0.000 0.449 744 S N -1.683 113.587 115.700 -0.715 0.000 2.404 744 S HA 0.433 4.903 4.470 0.000 0.000 0.223 744 S C 1.056 175.492 174.600 -0.273 0.000 1.040 744 S CA 0.506 58.326 58.200 -0.633 0.000 0.957 744 S CB -0.281 62.634 63.200 -0.475 0.000 0.826 744 S HN 0.912 nan 8.310 nan 0.000 0.491 745 G N 0.000 108.685 108.800 -0.192 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 45.035 45.100 -0.108 0.000 0.502 745 G HN 0.000 nan 8.290 nan 0.000 0.925