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_D 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 0.000 176.280 176.519 -0.398 0.000 1.175 376 W CA 0.000 57.117 57.345 -0.380 0.000 1.226 376 W CB 0.000 29.120 29.460 -0.567 0.000 1.126 377 Y N 1.158 121.656 120.300 0.330 0.000 2.446 377 Y HA 0.537 5.087 4.550 -0.000 0.000 0.338 377 Y C 0.838 176.806 175.900 0.114 0.000 1.055 377 Y CA -0.537 57.680 58.100 0.196 0.000 1.101 377 Y CB 1.415 39.956 38.460 0.136 0.000 1.221 377 Y HN 0.229 nan 8.280 nan 0.000 0.460 378 G N 2.328 111.277 108.800 0.250 0.000 2.402 378 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.241 378 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.241 378 G C -0.779 174.182 174.900 0.102 0.000 0.871 378 G CA -0.050 45.139 45.100 0.148 0.000 1.232 378 G HN 0.618 nan 8.290 nan 0.000 0.369 379 E N 1.791 122.036 120.200 0.075 0.000 2.340 379 E HA 0.664 5.014 4.350 -0.000 0.000 0.273 379 E C -2.191 174.430 176.600 0.035 0.000 0.891 379 E CA -1.896 54.533 56.400 0.048 0.000 0.757 379 E CB 1.357 31.078 29.700 0.035 0.000 1.231 379 E HN 0.242 nan 8.360 nan 0.000 0.439 380 P HA 0.092 nan 4.420 nan 0.000 0.258 380 P C -1.374 175.933 177.300 0.012 0.000 1.172 380 P CA 0.263 63.373 63.100 0.017 0.000 0.762 380 P CB 0.465 32.172 31.700 0.012 0.000 0.764 381 S N 3.420 119.127 115.700 0.013 0.000 2.566 381 S HA 0.464 4.934 4.470 -0.000 0.000 0.273 381 S C -2.180 172.424 174.600 0.006 0.000 1.157 381 S CA -1.175 57.029 58.200 0.008 0.000 0.938 381 S CB 1.229 64.438 63.200 0.014 0.000 1.087 381 S HN 0.072 nan 8.310 nan 0.000 0.474 382 P HA 0.130 nan 4.420 nan 0.000 0.225 382 P C 0.656 177.955 177.300 -0.002 0.000 1.148 382 P CA 1.176 64.269 63.100 -0.012 0.000 0.779 382 P CB -0.105 31.577 31.700 -0.030 0.000 0.780 383 A N -1.267 121.561 122.820 0.013 0.000 2.665 383 A HA -0.128 4.192 4.320 -0.000 0.000 0.301 383 A C 0.813 178.455 177.584 0.097 0.000 1.509 383 A CA 0.445 52.517 52.037 0.059 0.000 0.789 383 A CB -2.118 16.935 19.000 0.088 0.000 1.024 383 A HN 0.423 nan 8.150 nan 0.000 0.460 384 A N 0.309 123.121 122.820 -0.014 0.000 2.492 384 A HA 0.517 4.837 4.320 -0.000 0.000 0.254 384 A C 0.090 177.607 177.584 -0.111 0.000 1.091 384 A CA 0.347 52.337 52.037 -0.077 0.000 0.768 384 A CB -0.090 18.793 19.000 -0.195 0.000 1.028 384 A HN 0.807 nan 8.150 nan 0.000 0.498 385 H N 0.385 119.369 119.070 -0.142 0.000 2.495 385 H HA 0.421 4.977 4.556 -0.000 0.000 0.348 385 H C -1.009 174.252 175.328 -0.111 0.000 1.113 385 H CA -0.084 55.922 56.048 -0.070 0.000 1.195 385 H CB 0.896 30.660 29.762 0.004 0.000 1.521 385 H HN 0.813 nan 8.280 nan 0.000 0.509 386 W N 2.080 123.437 121.300 0.096 0.000 2.202 386 W HA 0.529 5.188 4.660 -0.000 0.000 0.332 386 W C 0.083 176.669 176.519 0.112 0.000 1.263 386 W CA -0.157 57.234 57.345 0.077 0.000 1.223 386 W CB 0.746 30.232 29.460 0.043 0.000 1.128 386 W HN 0.594 nan 8.180 nan 0.000 0.573 387 A N 2.916 125.968 122.820 0.387 0.000 2.515 387 A HA 0.569 4.889 4.320 -0.000 0.000 0.296 387 A C -1.525 176.225 177.584 0.277 0.000 1.094 387 A CA -1.037 51.170 52.037 0.283 0.000 0.718 387 A CB 0.637 19.755 19.000 0.198 0.000 1.307 387 A HN 0.494 nan 8.150 nan 0.000 0.408 388 F N 1.854 121.872 119.950 0.112 0.000 2.569 388 F HA 0.370 4.896 4.527 -0.000 0.000 0.395 388 F C 1.325 177.170 175.800 0.075 0.000 1.028 388 F CA 1.774 59.820 58.000 0.077 0.000 1.158 388 F CB 0.005 39.037 39.000 0.053 0.000 1.023 388 F HN 1.427 nan 8.300 nan 0.000 0.547 389 G N 3.234 111.734 108.800 -0.500 0.000 2.151 389 G HA2 0.154 4.114 3.960 -0.000 0.000 0.156 389 G HA3 0.154 4.114 3.960 -0.000 0.000 0.156 389 G C 0.793 175.612 174.900 -0.135 0.000 1.017 389 G CA 0.107 44.955 45.100 -0.421 0.000 0.686 389 G HN 2.022 nan 8.290 nan 0.000 0.503 390 G N -0.783 107.992 108.800 -0.042 0.000 2.155 390 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 390 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 390 G C 0.421 175.470 174.900 0.249 0.000 0.983 390 G CA 1.148 46.309 45.100 0.102 0.000 0.676 390 G HN 0.964 nan 8.290 nan 0.000 0.528 391 K N -0.543 119.977 120.400 0.200 0.000 2.270 391 K HA 0.547 4.867 4.320 -0.000 0.000 0.276 391 K C -0.372 176.320 176.600 0.153 0.000 1.023 391 K CA -0.562 55.815 56.287 0.150 0.000 0.955 391 K CB 1.429 33.989 32.500 0.100 0.000 0.975 391 K HN 0.147 nan 8.250 nan 0.000 0.471 392 L N 3.671 124.872 121.223 -0.036 0.000 2.342 392 L HA 0.251 4.591 4.340 -0.000 0.000 0.276 392 L C -1.121 175.659 176.870 -0.150 0.000 0.997 392 L CA -0.659 54.022 54.840 -0.265 0.000 0.838 392 L CB 1.647 43.364 42.059 -0.569 0.000 1.224 392 L HN 0.297 nan 8.230 nan 0.000 0.416 393 V N 5.438 125.293 119.914 -0.098 0.000 2.546 393 V HA 0.567 4.687 4.120 -0.000 0.000 0.284 393 V C -0.070 175.987 176.094 -0.062 0.000 1.050 393 V CA -0.384 61.888 62.300 -0.048 0.000 0.981 393 V CB 1.131 32.953 31.823 -0.003 0.000 0.990 393 V HN 0.876 nan 8.190 nan 0.000 0.474 394 Q N 3.692 123.462 119.800 -0.049 0.000 2.391 394 Q HA 0.593 4.933 4.340 -0.000 0.000 0.279 394 Q C -1.435 174.551 176.000 -0.024 0.000 1.028 394 Q CA -0.957 54.823 55.803 -0.039 0.000 0.836 394 Q CB 2.140 30.838 28.738 -0.068 0.000 1.414 394 Q HN 0.560 nan 8.270 nan 0.000 0.397 395 I N 2.690 123.253 120.570 -0.012 0.000 2.648 395 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 395 I C 0.913 177.023 176.117 -0.013 0.000 1.153 395 I CA 0.120 61.415 61.300 -0.009 0.000 1.426 395 I CB 1.090 39.091 38.000 0.001 0.000 1.381 395 I HN 0.764 nan 8.210 nan 0.000 0.571 396 T N 3.141 117.689 114.554 -0.011 0.000 2.856 396 T HA 0.145 4.495 4.350 -0.000 0.000 0.306 396 T C -1.697 172.998 174.700 -0.009 0.000 1.062 396 T CA -1.392 60.701 62.100 -0.012 0.000 1.083 396 T CB 0.760 69.622 68.868 -0.010 0.000 0.984 396 T HN 0.370 nan 8.240 nan 0.000 0.542 397 P HA -0.152 nan 4.420 nan 0.000 0.217 397 P C 1.280 178.578 177.300 -0.004 0.000 1.148 397 P CA 1.370 64.465 63.100 -0.007 0.000 0.834 397 P CB -0.086 31.609 31.700 -0.008 0.000 0.783 398 D N -1.284 119.114 120.400 -0.003 0.000 2.219 398 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 398 D C 1.532 177.832 176.300 0.001 0.000 0.970 398 D CA 1.490 55.489 54.000 -0.001 0.000 0.851 398 D CB -1.194 39.605 40.800 -0.002 0.000 0.943 398 D HN 0.259 nan 8.370 nan 0.000 0.488 399 G N 0.182 108.982 108.800 0.000 0.000 2.157 399 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.248 399 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.248 399 G C 0.781 175.683 174.900 0.003 0.000 0.979 399 G CA 0.422 45.524 45.100 0.003 0.000 0.650 399 G HN 0.500 nan 8.290 nan 0.000 0.529 400 K N -0.378 120.023 120.400 0.001 0.000 2.483 400 K HA 0.440 4.760 4.320 -0.000 0.000 0.206 400 K C 1.029 177.628 176.600 -0.002 0.000 1.086 400 K CA 0.321 56.608 56.287 0.000 0.000 1.052 400 K CB 1.374 33.874 32.500 0.001 0.000 0.904 400 K HN 0.472 nan 8.250 nan 0.000 0.557 401 G N 0.141 108.939 108.800 -0.003 0.000 2.818 401 G HA2 0.602 4.562 3.960 -0.000 0.000 0.286 401 G HA3 0.602 4.562 3.960 -0.000 0.000 0.286 401 G C -1.353 173.543 174.900 -0.008 0.000 1.364 401 G CA -0.445 44.652 45.100 -0.005 0.000 0.938 401 G HN -0.082 nan 8.290 nan 0.000 0.490 402 V N -0.337 119.571 119.914 -0.009 0.000 2.789 402 V HA 0.736 4.856 4.120 -0.000 0.000 0.311 402 V C -0.244 175.841 176.094 -0.014 0.000 1.073 402 V CA -0.775 61.517 62.300 -0.012 0.000 0.921 402 V CB 1.880 33.695 31.823 -0.013 0.000 1.009 402 V HN 0.749 nan 8.190 nan 0.000 0.426 403 S N 3.617 119.306 115.700 -0.019 0.000 2.500 403 S HA 0.814 5.284 4.470 -0.000 0.000 0.301 403 S C -0.995 173.589 174.600 -0.027 0.000 1.092 403 S CA -0.474 57.713 58.200 -0.022 0.000 1.030 403 S CB 0.867 64.051 63.200 -0.027 0.000 1.031 403 S HN 0.547 nan 8.310 nan 0.000 0.483 404 I N 4.157 124.714 120.570 -0.020 0.000 2.476 404 I HA 0.331 4.501 4.170 -0.000 0.000 0.281 404 I C -0.030 176.078 176.117 -0.014 0.000 1.040 404 I CA -0.415 60.874 61.300 -0.018 0.000 1.094 404 I CB 1.998 39.996 38.000 -0.003 0.000 1.219 404 I HN 0.673 nan 8.210 nan 0.000 0.450 405 T N 1.046 115.585 114.554 -0.024 0.000 2.907 405 T HA 0.496 4.846 4.350 -0.000 0.000 0.290 405 T C -0.436 174.267 174.700 0.005 0.000 1.066 405 T CA -0.956 61.136 62.100 -0.014 0.000 1.012 405 T CB 1.820 70.673 68.868 -0.025 0.000 1.184 405 T HN 0.403 nan 8.240 nan 0.000 0.522 406 N N 2.065 120.778 118.700 0.021 0.000 2.816 406 N HA 0.424 5.164 4.740 -0.000 0.000 0.236 406 N C -2.800 172.748 175.510 0.064 0.000 1.076 406 N CA -1.203 51.878 53.050 0.052 0.000 0.902 406 N CB 0.713 39.221 38.487 0.036 0.000 1.149 406 N HN 0.482 nan 8.380 nan 0.000 0.506 407 P HA -0.005 nan 4.420 nan 0.000 0.267 407 P C -0.377 176.990 177.300 0.111 0.000 1.209 407 P CA -0.187 62.974 63.100 0.102 0.000 0.763 407 P CB 0.547 32.337 31.700 0.150 0.000 0.816 408 K N 5.138 125.578 120.400 0.067 0.000 2.278 408 K HA 0.129 4.449 4.320 -0.000 0.000 0.289 408 K C -0.119 176.515 176.600 0.056 0.000 1.080 408 K CA 0.056 56.372 56.287 0.049 0.000 0.934 408 K CB -0.541 31.976 32.500 0.028 0.000 1.093 408 K HN 0.239 nan 8.250 nan 0.000 0.459 409 I N 3.121 123.723 120.570 0.054 0.000 2.720 409 I HA 0.031 4.201 4.170 -0.000 0.000 0.287 409 I C 1.357 177.485 176.117 0.018 0.000 1.090 409 I CA 0.088 61.414 61.300 0.045 0.000 1.384 409 I CB 1.034 39.043 38.000 0.016 0.000 1.420 409 I HN 0.723 nan 8.210 nan 0.000 0.575 410 S N 4.307 120.016 115.700 0.016 0.000 2.361 410 S HA -0.110 4.359 4.470 -0.000 0.000 0.214 410 S C 1.551 176.148 174.600 -0.005 0.000 1.034 410 S CA 1.537 59.741 58.200 0.006 0.000 1.025 410 S CB -0.439 62.765 63.200 0.007 0.000 0.996 410 S HN 0.919 nan 8.310 nan 0.000 0.422 411 G N 0.437 109.230 108.800 -0.012 0.000 3.379 411 G HA2 0.452 4.412 3.960 -0.000 0.000 0.253 411 G HA3 0.452 4.412 3.960 -0.000 0.000 0.253 411 G C -0.336 174.548 174.900 -0.026 0.000 1.262 411 G CA -0.105 44.984 45.100 -0.018 0.000 0.959 411 G HN 0.330 nan 8.290 nan 0.000 0.524 412 L N -0.338 120.870 121.223 -0.025 0.000 2.482 412 L HA 0.583 4.923 4.340 -0.000 0.000 0.269 412 L C -1.118 175.737 176.870 -0.025 0.000 0.967 412 L CA -0.526 54.293 54.840 -0.034 0.000 0.851 412 L CB 1.931 43.957 42.059 -0.055 0.000 1.242 412 L HN 0.124 nan 8.230 nan 0.000 0.404 413 E N 1.941 122.126 120.200 -0.024 0.000 2.410 413 E HA 0.486 4.836 4.350 -0.000 0.000 0.269 413 E C -1.169 175.419 176.600 -0.020 0.000 0.937 413 E CA -1.065 55.324 56.400 -0.018 0.000 0.793 413 E CB 2.130 31.821 29.700 -0.015 0.000 1.314 413 E HN 0.400 nan 8.360 nan 0.000 0.447 414 S N 1.439 117.129 115.700 -0.017 0.000 2.499 414 S HA 0.129 4.599 4.470 -0.000 0.000 0.275 414 S C -0.068 174.525 174.600 -0.011 0.000 1.257 414 S CA -0.467 57.724 58.200 -0.016 0.000 1.050 414 S CB 0.134 63.325 63.200 -0.015 0.000 0.937 414 S HN 0.326 nan 8.310 nan 0.000 0.490 415 N N 2.880 121.575 118.700 -0.008 0.000 2.434 415 N HA 0.042 4.782 4.740 -0.000 0.000 0.273 415 N C 1.006 176.516 175.510 -0.001 0.000 1.210 415 N CA 0.164 53.213 53.050 -0.001 0.000 0.992 415 N CB 0.345 38.837 38.487 0.009 0.000 1.355 415 N HN 0.536 nan 8.380 nan 0.000 0.495 416 T N 0.430 114.981 114.554 -0.006 0.000 2.737 416 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 416 T C 1.896 176.591 174.700 -0.009 0.000 1.038 416 T CA 2.083 64.177 62.100 -0.009 0.000 1.144 416 T CB -0.265 68.596 68.868 -0.012 0.000 0.866 416 T HN 0.640 nan 8.240 nan 0.000 0.434 417 T N 1.239 115.790 114.554 -0.006 0.000 2.821 417 T HA 0.002 4.352 4.350 -0.000 0.000 0.267 417 T C 1.951 176.656 174.700 0.008 0.000 1.046 417 T CA 0.747 62.845 62.100 -0.004 0.000 1.139 417 T CB -0.605 68.262 68.868 -0.001 0.000 0.871 417 T HN 0.140 nan 8.240 nan 0.000 0.454 418 L N 1.441 122.680 121.223 0.027 0.000 2.072 418 L HA 0.094 4.434 4.340 -0.000 0.000 0.205 418 L C 2.676 179.564 176.870 0.029 0.000 1.079 418 L CA 1.520 56.392 54.840 0.053 0.000 0.752 418 L CB -0.797 41.301 42.059 0.066 0.000 0.906 418 L HN 0.214 nan 8.230 nan 0.000 0.436 419 S N -0.689 115.018 115.700 0.012 0.000 2.382 419 S HA -0.234 4.236 4.470 -0.000 0.000 0.228 419 S C 1.893 176.481 174.600 -0.019 0.000 1.027 419 S CA 1.579 59.780 58.200 0.001 0.000 0.991 419 S CB -0.274 62.925 63.200 -0.002 0.000 0.823 419 S HN 0.537 nan 8.310 nan 0.000 0.469 420 E N 0.895 121.077 120.200 -0.030 0.000 2.072 420 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 420 E C 2.110 178.651 176.600 -0.100 0.000 0.982 420 E CA 0.764 57.132 56.400 -0.053 0.000 0.803 420 E CB -0.191 29.482 29.700 -0.045 0.000 0.755 420 E HN 0.472 nan 8.360 nan 0.000 0.453 421 A N 0.500 123.250 122.820 -0.117 0.000 2.067 421 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 421 A C 1.969 179.336 177.584 -0.362 0.000 1.158 421 A CA 0.690 52.565 52.037 -0.270 0.000 0.661 421 A CB -0.263 18.622 19.000 -0.192 0.000 0.801 421 A HN 0.322 nan 8.150 nan 0.000 0.452 422 L N -0.120 121.025 121.223 -0.130 0.000 2.341 422 L HA 0.017 4.357 4.340 -0.000 0.000 0.214 422 L C 2.239 179.072 176.870 -0.062 0.000 1.115 422 L CA 2.162 56.975 54.840 -0.045 0.000 0.820 422 L CB -0.254 41.828 42.059 0.040 0.000 0.944 422 L HN 0.574 nan 8.230 nan 0.000 0.452 423 K N -2.105 118.248 120.400 -0.078 0.000 2.214 423 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 423 K C 1.639 178.189 176.600 -0.083 0.000 1.049 423 K CA 1.180 57.432 56.287 -0.059 0.000 0.978 423 K CB -0.645 31.832 32.500 -0.039 0.000 0.842 423 K HN 0.254 nan 8.250 nan 0.000 0.474 424 T N -1.107 113.374 114.554 -0.121 0.000 3.088 424 T HA 0.123 4.473 4.350 -0.000 0.000 0.259 424 T C 0.409 175.003 174.700 -0.177 0.000 1.122 424 T CA -0.112 61.914 62.100 -0.124 0.000 1.095 424 T CB -0.153 68.647 68.868 -0.114 0.000 0.930 424 T HN 0.162 nan 8.240 nan 0.000 0.508 425 K N 1.115 121.341 120.400 -0.290 0.000 3.069 425 K HA -0.151 4.169 4.320 -0.000 0.000 0.267 425 K C -0.694 175.590 176.600 -0.527 0.000 1.082 425 K CA 0.912 56.935 56.287 -0.441 0.000 0.782 425 K CB -2.028 30.388 32.500 -0.139 0.000 1.230 425 K HN 0.571 nan 8.250 nan 0.000 0.488 426 D N -0.038 120.052 120.400 -0.516 0.000 2.485 426 D HA 0.286 4.926 4.640 -0.000 0.000 0.229 426 D C 0.514 176.618 176.300 -0.327 0.000 1.101 426 D CA -0.540 53.279 54.000 -0.301 0.000 0.906 426 D CB -0.123 40.584 40.800 -0.155 0.000 1.019 426 D HN 0.029 nan 8.370 nan 0.000 0.516 427 F N 1.813 121.779 119.950 0.026 0.000 2.789 427 F HA 0.076 4.602 4.527 -0.000 0.000 0.300 427 F C 2.258 178.088 175.800 0.050 0.000 1.132 427 F CA -0.180 57.847 58.000 0.045 0.000 1.404 427 F CB 0.295 39.327 39.000 0.054 0.000 1.114 427 F HN 0.136 nan 8.300 nan 0.000 0.584 428 K N 0.650 121.145 120.400 0.158 0.000 2.020 428 K HA -0.170 4.150 4.320 -0.000 0.000 0.212 428 K C -0.585 176.057 176.600 0.071 0.000 1.050 428 K CA 1.595 57.943 56.287 0.102 0.000 0.929 428 K CB -2.015 30.519 32.500 0.057 0.000 0.714 428 K HN 0.257 nan 8.250 nan 0.000 0.443 429 P HA -0.128 nan 4.420 nan 0.000 0.215 429 P C 1.766 179.079 177.300 0.021 0.000 1.153 429 P CA 0.944 64.054 63.100 0.017 0.000 0.853 429 P CB -0.027 31.671 31.700 -0.003 0.000 0.788 430 L N -1.049 120.215 121.223 0.068 0.000 2.046 430 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 430 L C 2.069 178.949 176.870 0.017 0.000 1.077 430 L CA 1.417 56.302 54.840 0.075 0.000 0.747 430 L CB -0.561 41.628 42.059 0.217 0.000 0.896 430 L HN -0.133 nan 8.230 nan 0.000 0.432 431 I N -0.004 120.638 120.570 0.120 0.000 2.163 431 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 431 I C 2.272 178.368 176.117 -0.035 0.000 1.085 431 I CA 1.313 62.681 61.300 0.114 0.000 1.347 431 I CB -1.879 36.237 38.000 0.194 0.000 1.044 431 I HN 0.363 nan 8.210 nan 0.000 0.408 432 N N 0.982 119.672 118.700 -0.017 0.000 2.036 432 N HA -0.217 4.523 4.740 -0.000 0.000 0.195 432 N C 1.881 177.329 175.510 -0.104 0.000 1.037 432 N CA 1.379 54.401 53.050 -0.046 0.000 0.855 432 N CB -0.323 38.150 38.487 -0.023 0.000 1.033 432 N HN 0.442 nan 8.380 nan 0.000 0.423 433 Q N -0.161 119.567 119.800 -0.121 0.000 2.030 433 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 433 Q C 1.826 177.664 176.000 -0.269 0.000 0.986 433 Q CA 1.123 56.831 55.803 -0.158 0.000 0.843 433 Q CB -0.042 28.617 28.738 -0.131 0.000 0.904 433 Q HN 0.256 nan 8.270 nan 0.000 0.420 434 R N 0.317 120.538 120.500 -0.464 0.000 2.235 434 R HA -0.030 4.310 4.340 -0.000 0.000 0.213 434 R C 2.067 177.948 176.300 -0.698 0.000 1.059 434 R CA 0.315 55.923 56.100 -0.819 0.000 0.997 434 R CB -0.307 28.904 30.300 -1.816 0.000 0.884 434 R HN 0.202 nan 8.270 nan 0.000 0.462 435 L N 0.124 121.109 121.223 -0.397 0.000 2.141 435 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 435 L C 2.099 178.882 176.870 -0.146 0.000 1.094 435 L CA 1.231 55.955 54.840 -0.194 0.000 0.763 435 L CB -0.117 41.895 42.059 -0.078 0.000 0.908 435 L HN -0.149 nan 8.230 nan 0.000 0.437 436 V N -1.074 118.749 119.914 -0.152 0.000 2.346 436 V HA -0.134 3.986 4.120 -0.000 0.000 0.244 436 V C 1.807 177.832 176.094 -0.115 0.000 1.037 436 V CA 1.032 63.268 62.300 -0.106 0.000 1.029 436 V CB -0.604 31.166 31.823 -0.088 0.000 0.663 436 V HN 0.293 nan 8.190 nan 0.000 0.454 437 K N 1.191 121.495 120.400 -0.160 0.000 2.743 437 K HA 0.137 4.457 4.320 -0.000 0.000 0.219 437 K C 0.271 176.792 176.600 -0.131 0.000 1.003 437 K CA 0.110 56.313 56.287 -0.139 0.000 1.156 437 K CB -0.583 31.822 32.500 -0.158 0.000 0.932 437 K HN 0.359 nan 8.250 nan 0.000 0.490 438 V N 2.710 122.554 119.914 -0.116 0.000 2.655 438 V HA -0.038 4.082 4.120 -0.000 0.000 0.300 438 V C 1.522 177.605 176.094 -0.018 0.000 1.044 438 V CA -0.252 62.011 62.300 -0.063 0.000 1.095 438 V CB 0.152 31.957 31.823 -0.031 0.000 0.952 438 V HN 0.177 nan 8.190 nan 0.000 0.485 439 I N 3.795 124.373 120.570 0.013 0.000 2.641 439 I HA 0.262 4.432 4.170 -0.000 0.000 0.232 439 I C 0.613 176.744 176.117 0.023 0.000 1.060 439 I CA 0.580 61.891 61.300 0.018 0.000 1.417 439 I CB -1.053 36.964 38.000 0.028 0.000 1.227 439 I HN 0.709 nan 8.210 nan 0.000 0.434 440 D N 0.153 120.576 120.400 0.037 0.000 2.689 440 D HA 0.163 4.803 4.640 -0.000 0.000 0.255 440 D C 0.430 176.755 176.300 0.041 0.000 1.113 440 D CA -0.536 53.483 54.000 0.032 0.000 1.115 440 D CB 0.609 41.425 40.800 0.027 0.000 1.334 440 D HN -0.036 nan 8.370 nan 0.000 0.621 441 D N -0.523 119.897 120.400 0.032 0.000 2.097 441 D HA -0.107 4.533 4.640 -0.000 0.000 0.195 441 D C 2.135 178.459 176.300 0.039 0.000 0.989 441 D CA 1.082 55.102 54.000 0.033 0.000 0.827 441 D CB -0.250 40.564 40.800 0.024 0.000 0.966 441 D HN 0.192 nan 8.370 nan 0.000 0.456 442 V N 1.321 121.255 119.914 0.033 0.000 2.287 442 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 442 V C 2.185 178.304 176.094 0.042 0.000 1.053 442 V CA 1.870 64.187 62.300 0.028 0.000 1.027 442 V CB -0.654 31.180 31.823 0.018 0.000 0.646 442 V HN 0.138 nan 8.190 nan 0.000 0.447 443 N N -0.295 118.448 118.700 0.070 0.000 2.223 443 N HA -0.195 4.545 4.740 -0.000 0.000 0.185 443 N C 1.889 177.524 175.510 0.208 0.000 1.016 443 N CA 1.393 54.525 53.050 0.138 0.000 0.863 443 N CB -0.084 38.499 38.487 0.161 0.000 0.983 443 N HN 0.604 nan 8.380 nan 0.000 0.429 444 E N 0.174 120.456 120.200 0.137 0.000 2.072 444 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 444 E C 1.349 178.021 176.600 0.119 0.000 0.985 444 E CA 0.945 57.425 56.400 0.133 0.000 0.801 444 E CB 0.056 29.802 29.700 0.077 0.000 0.750 444 E HN 0.482 nan 8.360 nan 0.000 0.452 445 E N 0.272 120.515 120.200 0.072 0.000 2.152 445 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 445 E C 1.665 178.270 176.600 0.008 0.000 0.983 445 E CA 0.973 57.399 56.400 0.043 0.000 0.818 445 E CB 0.057 29.774 29.700 0.029 0.000 0.758 445 E HN 0.236 nan 8.360 nan 0.000 0.467 446 D N -0.071 120.317 120.400 -0.020 0.000 2.117 446 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 446 D C 1.374 177.530 176.300 -0.241 0.000 0.987 446 D CA 0.902 54.808 54.000 -0.158 0.000 0.829 446 D CB -0.216 40.452 40.800 -0.221 0.000 0.961 446 D HN 0.273 nan 8.370 nan 0.000 0.460 447 W N 0.875 122.146 121.300 -0.048 0.000 2.518 447 W HA 0.003 4.663 4.660 -0.000 0.000 0.273 447 W C 2.070 178.555 176.519 -0.056 0.000 1.247 447 W CA -0.002 57.312 57.345 -0.052 0.000 1.288 447 W CB -0.223 29.217 29.460 -0.034 0.000 1.107 447 W HN -0.088 nan 8.180 nan 0.000 0.586 448 N N 0.500 119.287 118.700 0.145 0.000 2.166 448 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 448 N C 1.652 177.152 175.510 -0.017 0.000 1.019 448 N CA 1.406 54.496 53.050 0.068 0.000 0.856 448 N CB -0.981 37.542 38.487 0.059 0.000 0.993 448 N HN 0.100 nan 8.380 nan 0.000 0.426 449 L N 0.621 121.793 121.223 -0.084 0.000 2.046 449 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 449 L C 1.733 178.415 176.870 -0.313 0.000 1.077 449 L CA 1.441 56.137 54.840 -0.240 0.000 0.747 449 L CB -0.603 41.315 42.059 -0.235 0.000 0.896 449 L HN 0.122 nan 8.230 nan 0.000 0.432 450 L N -0.549 120.540 121.223 -0.224 0.000 2.141 450 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 450 L C 2.622 179.437 176.870 -0.091 0.000 1.094 450 L CA 1.427 56.144 54.840 -0.205 0.000 0.763 450 L CB -0.599 41.318 42.059 -0.236 0.000 0.908 450 L HN 0.448 nan 8.230 nan 0.000 0.437 451 E N 0.400 120.593 120.200 -0.012 0.000 2.051 451 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 451 E C 2.097 178.675 176.600 -0.037 0.000 0.991 451 E CA 1.029 57.439 56.400 0.016 0.000 0.799 451 E CB 0.230 29.959 29.700 0.050 0.000 0.748 451 E HN 0.283 nan 8.360 nan 0.000 0.449 452 K N 0.297 120.637 120.400 -0.099 0.000 2.097 452 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 452 K C 2.155 178.645 176.600 -0.184 0.000 1.049 452 K CA 0.596 56.809 56.287 -0.123 0.000 0.933 452 K CB -0.270 32.117 32.500 -0.188 0.000 0.717 452 K HN 0.185 nan 8.250 nan 0.000 0.442 453 L N 0.927 121.976 121.223 -0.291 0.000 2.217 453 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 453 L C 2.456 179.268 176.870 -0.096 0.000 1.107 453 L CA 1.275 55.968 54.840 -0.244 0.000 0.783 453 L CB -0.486 41.389 42.059 -0.307 0.000 0.919 453 L HN 0.053 nan 8.230 nan 0.000 0.442 454 S N -1.463 114.204 115.700 -0.056 0.000 2.348 454 S HA -0.099 4.371 4.470 -0.000 0.000 0.219 454 S C 1.988 176.606 174.600 0.030 0.000 1.033 454 S CA 0.982 59.193 58.200 0.018 0.000 0.974 454 S CB -0.013 63.221 63.200 0.057 0.000 0.868 454 S HN 0.337 nan 8.310 nan 0.000 0.459 455 M N 1.114 120.727 119.600 0.022 0.000 2.081 455 M HA -0.058 4.422 4.480 -0.000 0.000 0.261 455 M C 1.778 178.098 176.300 0.033 0.000 1.075 455 M CA 1.683 57.001 55.300 0.031 0.000 1.133 455 M CB -0.435 32.183 32.600 0.031 0.000 1.330 455 M HN 0.298 nan 8.290 nan 0.000 0.414 456 D N -0.399 120.023 120.400 0.037 0.000 2.120 456 D HA 0.133 4.773 4.640 -0.000 0.000 0.202 456 D C 0.985 177.316 176.300 0.053 0.000 0.972 456 D CA 1.315 55.347 54.000 0.054 0.000 0.837 456 D CB -0.089 40.764 40.800 0.089 0.000 0.989 456 D HN 0.448 nan 8.370 nan 0.000 0.469 457 G N -0.424 108.402 108.800 0.044 0.000 2.525 457 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.685 457 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.685 457 G C 0.522 175.459 174.900 0.062 0.000 1.285 457 G CA 0.167 45.291 45.100 0.041 0.000 0.849 457 G HN 0.052 nan 8.290 nan 0.000 0.653 458 T N -1.245 113.333 114.554 0.040 0.000 2.881 458 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 458 T C 1.722 176.479 174.700 0.095 0.000 1.068 458 T CA 2.527 64.662 62.100 0.059 0.000 1.131 458 T CB -0.159 68.719 68.868 0.018 0.000 0.871 458 T HN 0.638 nan 8.240 nan 0.000 0.479 459 E N -0.370 119.870 120.200 0.067 0.000 2.076 459 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 459 E C 2.012 178.646 176.600 0.057 0.000 0.979 459 E CA 0.777 57.208 56.400 0.051 0.000 0.807 459 E CB 0.071 29.791 29.700 0.032 0.000 0.761 459 E HN 0.481 nan 8.360 nan 0.000 0.454 460 E N -0.061 120.184 120.200 0.075 0.000 2.347 460 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 460 E C 1.565 178.225 176.600 0.099 0.000 1.008 460 E CA 0.391 56.832 56.400 0.069 0.000 0.852 460 E CB -0.162 29.579 29.700 0.068 0.000 0.783 460 E HN 0.316 nan 8.360 nan 0.000 0.505 461 F N 0.785 120.724 119.950 -0.019 0.000 2.270 461 F HA 0.051 4.578 4.527 -0.000 0.000 0.295 461 F C 1.942 177.721 175.800 -0.034 0.000 1.087 461 F CA 0.594 58.579 58.000 -0.025 0.000 1.365 461 F CB -0.037 38.946 39.000 -0.027 0.000 1.056 461 F HN -0.118 nan 8.300 nan 0.000 0.506 462 L N 0.168 121.365 121.223 -0.043 0.000 2.093 462 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 462 L C 2.307 179.071 176.870 -0.176 0.000 1.085 462 L CA 1.276 56.032 54.840 -0.139 0.000 0.755 462 L CB -0.614 41.431 42.059 -0.023 0.000 0.904 462 L HN 0.050 nan 8.230 nan 0.000 0.435 463 K N -0.062 120.269 120.400 -0.115 0.000 2.097 463 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 463 K C 2.015 178.523 176.600 -0.154 0.000 1.050 463 K CA 1.305 57.527 56.287 -0.108 0.000 0.938 463 K CB -0.043 32.425 32.500 -0.053 0.000 0.718 463 K HN 0.272 nan 8.250 nan 0.000 0.442 464 E N 0.062 120.150 120.200 -0.187 0.000 2.216 464 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 464 E C 1.548 177.964 176.600 -0.307 0.000 0.988 464 E CA 0.618 56.896 56.400 -0.204 0.000 0.834 464 E CB 0.179 29.786 29.700 -0.155 0.000 0.772 464 E HN 0.314 nan 8.360 nan 0.000 0.479 465 A N 0.104 122.648 122.820 -0.461 0.000 2.115 465 A HA 0.148 4.468 4.320 -0.000 0.000 0.211 465 A C 1.574 178.965 177.584 -0.321 0.000 1.169 465 A CA 0.012 51.764 52.037 -0.476 0.000 0.787 465 A CB 0.191 18.723 19.000 -0.780 0.000 0.858 465 A HN 0.199 nan 8.150 nan 0.000 0.474 466 L N 0.184 121.229 121.223 -0.296 0.000 2.791 466 L HA 0.365 4.705 4.340 -0.000 0.000 0.239 466 L C 0.888 177.516 176.870 -0.404 0.000 1.203 466 L CA -0.266 54.400 54.840 -0.291 0.000 1.002 466 L CB 0.011 41.933 42.059 -0.229 0.000 1.295 466 L HN 0.350 nan 8.230 nan 0.000 0.504 467 A N -0.444 122.159 122.820 -0.362 0.000 2.242 467 A HA 0.712 5.032 4.320 -0.000 0.000 0.304 467 A C -0.381 176.928 177.584 -0.459 0.000 1.100 467 A CA -0.320 51.484 52.037 -0.389 0.000 0.860 467 A CB 0.488 19.385 19.000 -0.173 0.000 1.168 467 A HN 0.081 nan 8.150 nan 0.000 0.503 468 F N -0.400 119.527 119.950 -0.037 0.000 2.362 468 F HA 0.357 4.884 4.527 -0.000 0.000 0.340 468 F C 0.647 176.431 175.800 -0.026 0.000 1.088 468 F CA -0.434 57.549 58.000 -0.029 0.000 1.096 468 F CB 0.323 39.309 39.000 -0.023 0.000 1.486 468 F HN 0.480 nan 8.300 nan 0.000 0.500 509 N N -0.119 118.580 118.700 -0.002 0.000 2.244 509 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 509 N C 2.039 177.543 175.510 -0.010 0.000 1.016 509 N CA 0.968 54.016 53.050 -0.004 0.000 0.866 509 N CB 0.161 38.646 38.487 -0.003 0.000 0.980 509 N HN 0.459 nan 8.380 nan 0.000 0.430 510 I N 1.610 122.174 120.570 -0.010 0.000 2.142 510 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 510 I C 2.356 178.464 176.117 -0.016 0.000 1.078 510 I CA 1.283 62.575 61.300 -0.014 0.000 1.343 510 I CB -0.371 37.622 38.000 -0.011 0.000 1.046 510 I HN 0.083 nan 8.210 nan 0.000 0.405 511 E N 0.366 120.559 120.200 -0.011 0.000 2.209 511 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 511 E C 2.197 178.789 176.600 -0.014 0.000 0.993 511 E CA 1.097 57.490 56.400 -0.011 0.000 0.819 511 E CB -0.005 29.692 29.700 -0.006 0.000 0.745 511 E HN 0.599 nan 8.360 nan 0.000 0.477 512 Q N -0.676 119.117 119.800 -0.013 0.000 2.123 512 Q HA -0.093 4.247 4.340 -0.000 0.000 0.199 512 Q C 2.118 178.096 176.000 -0.036 0.000 0.966 512 Q CA 1.622 57.417 55.803 -0.013 0.000 0.845 512 Q CB 0.089 28.825 28.738 -0.002 0.000 0.907 512 Q HN 0.245 nan 8.270 nan 0.000 0.439 513 T N 1.163 115.690 114.554 -0.045 0.000 2.746 513 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 513 T C 1.800 176.453 174.700 -0.079 0.000 1.039 513 T CA 1.070 63.127 62.100 -0.073 0.000 1.142 513 T CB -0.187 68.646 68.868 -0.059 0.000 0.866 513 T HN 0.113 nan 8.240 nan 0.000 0.444 514 I N 1.541 122.080 120.570 -0.052 0.000 2.226 514 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 514 I C 2.667 178.755 176.117 -0.048 0.000 1.100 514 I CA 1.061 62.333 61.300 -0.046 0.000 1.374 514 I CB -0.505 37.478 38.000 -0.029 0.000 1.057 514 I HN 0.116 nan 8.210 nan 0.000 0.413 515 S N 0.177 115.853 115.700 -0.040 0.000 2.382 515 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 515 S C 1.957 176.528 174.600 -0.048 0.000 1.027 515 S CA 1.185 59.369 58.200 -0.027 0.000 0.991 515 S CB -0.229 62.967 63.200 -0.005 0.000 0.823 515 S HN 0.409 nan 8.310 nan 0.000 0.469 516 K N 1.272 121.604 120.400 -0.113 0.000 2.057 516 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 516 K C 1.775 178.235 176.600 -0.234 0.000 1.049 516 K CA 1.410 57.536 56.287 -0.270 0.000 0.931 516 K CB -0.246 31.996 32.500 -0.431 0.000 0.714 516 K HN 0.201 nan 8.250 nan 0.000 0.440 517 N N 0.987 119.594 118.700 -0.156 0.000 2.188 517 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 517 N C 1.786 177.257 175.510 -0.066 0.000 1.018 517 N CA 0.987 53.971 53.050 -0.111 0.000 0.858 517 N CB -0.214 38.224 38.487 -0.083 0.000 0.989 517 N HN 0.118 nan 8.380 nan 0.000 0.426 518 L N 0.308 121.503 121.223 -0.047 0.000 2.044 518 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 518 L C 2.239 179.106 176.870 -0.005 0.000 1.075 518 L CA 0.774 55.600 54.840 -0.022 0.000 0.747 518 L CB -0.646 41.403 42.059 -0.016 0.000 0.903 518 L HN 0.084 nan 8.230 nan 0.000 0.435 519 V N -3.238 116.681 119.914 0.009 0.000 2.626 519 V HA -0.117 4.003 4.120 -0.000 0.000 0.252 519 V C 2.134 178.270 176.094 0.070 0.000 1.067 519 V CA 1.661 63.992 62.300 0.052 0.000 1.081 519 V CB -0.734 31.152 31.823 0.105 0.000 0.686 519 V HN 0.510 nan 8.190 nan 0.000 0.468 520 S N -0.288 115.436 115.700 0.040 0.000 2.577 520 S HA 0.455 4.925 4.470 -0.000 0.000 0.219 520 S C 1.656 176.265 174.600 0.016 0.000 0.962 520 S CA 0.474 58.704 58.200 0.050 0.000 0.921 520 S CB 0.044 63.247 63.200 0.005 0.000 0.789 520 S HN 1.738 nan 8.310 nan 0.000 0.497 521 G N 2.115 110.919 108.800 0.005 0.000 2.155 521 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 521 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 521 G C 0.140 175.033 174.900 -0.011 0.000 0.983 521 G CA 0.191 45.290 45.100 -0.001 0.000 0.676 521 G HN 0.572 nan 8.290 nan 0.000 0.528 522 N N 1.024 119.709 118.700 -0.024 0.000 3.298 522 N HA 0.201 4.941 4.740 -0.000 0.000 0.292 522 N C 1.860 177.352 175.510 -0.031 0.000 1.271 522 N CA -0.438 52.594 53.050 -0.031 0.000 1.184 522 N CB -0.184 38.276 38.487 -0.046 0.000 1.452 522 N HN 0.214 nan 8.380 nan 0.000 0.534 523 I N 1.444 122.000 120.570 -0.023 0.000 2.264 523 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 523 I C 1.840 177.944 176.117 -0.021 0.000 1.111 523 I CA 1.060 62.347 61.300 -0.021 0.000 1.382 523 I CB -0.534 37.456 38.000 -0.017 0.000 1.060 523 I HN 0.328 nan 8.210 nan 0.000 0.418 524 K N 0.919 121.308 120.400 -0.019 0.000 2.015 524 K HA -0.183 4.137 4.320 -0.000 0.000 0.216 524 K C 2.149 178.738 176.600 -0.019 0.000 1.052 524 K CA 2.128 58.405 56.287 -0.017 0.000 0.937 524 K CB -0.529 31.962 32.500 -0.015 0.000 0.719 524 K HN 0.131 nan 8.250 nan 0.000 0.446 525 S N 0.170 115.855 115.700 -0.025 0.000 2.489 525 S HA 0.068 4.538 4.470 -0.000 0.000 0.228 525 S C 1.952 176.535 174.600 -0.029 0.000 0.995 525 S CA 0.583 58.767 58.200 -0.027 0.000 0.934 525 S CB -0.027 63.153 63.200 -0.035 0.000 0.771 525 S HN 0.427 nan 8.310 nan 0.000 0.522 526 A N 1.105 123.906 122.820 -0.031 0.000 1.972 526 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 526 A C 2.200 179.771 177.584 -0.022 0.000 1.169 526 A CA 1.286 53.305 52.037 -0.031 0.000 0.635 526 A CB -0.626 18.355 19.000 -0.031 0.000 0.810 526 A HN 0.361 nan 8.150 nan 0.000 0.446 527 V N 0.003 119.906 119.914 -0.018 0.000 2.323 527 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 527 V C 2.500 178.588 176.094 -0.009 0.000 1.041 527 V CA 2.233 64.525 62.300 -0.013 0.000 1.025 527 V CB -0.588 31.228 31.823 -0.012 0.000 0.656 527 V HN 0.714 nan 8.190 nan 0.000 0.451 528 K N 0.350 120.744 120.400 -0.010 0.000 2.097 528 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 528 K C 1.965 178.560 176.600 -0.008 0.000 1.049 528 K CA 1.732 58.015 56.287 -0.007 0.000 0.933 528 K CB -0.164 32.331 32.500 -0.007 0.000 0.717 528 K HN 0.401 nan 8.250 nan 0.000 0.442 529 N N 0.352 119.043 118.700 -0.014 0.000 2.120 529 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 529 N C 1.736 177.239 175.510 -0.011 0.000 1.024 529 N CA 1.513 54.554 53.050 -0.016 0.000 0.852 529 N CB -0.308 38.165 38.487 -0.025 0.000 1.003 529 N HN 0.150 nan 8.380 nan 0.000 0.424 530 S N 1.263 116.957 115.700 -0.010 0.000 2.348 530 S HA 0.011 4.481 4.470 -0.000 0.000 0.221 530 S C 2.156 176.758 174.600 0.003 0.000 1.033 530 S CA 0.729 58.926 58.200 -0.004 0.000 1.010 530 S CB -0.360 62.837 63.200 -0.006 0.000 0.891 530 S HN 0.243 nan 8.310 nan 0.000 0.442 531 L N 1.305 122.531 121.223 0.005 0.000 2.083 531 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 531 L C 2.417 179.292 176.870 0.009 0.000 1.083 531 L CA 1.195 56.042 54.840 0.012 0.000 0.752 531 L CB -0.594 41.473 42.059 0.013 0.000 0.899 531 L HN 0.326 nan 8.230 nan 0.000 0.433 532 E N 0.097 120.299 120.200 0.003 0.000 2.409 532 E HA -0.096 4.254 4.350 -0.000 0.000 0.198 532 E C 0.564 177.164 176.600 0.000 0.000 1.024 532 E CA 0.416 56.816 56.400 0.001 0.000 0.861 532 E CB 0.098 29.796 29.700 -0.003 0.000 0.788 532 E HN 0.497 nan 8.360 nan 0.000 0.521 533 N N 0.851 119.552 118.700 0.002 0.000 2.377 533 N HA 0.009 4.749 4.740 -0.000 0.000 0.259 533 N C -1.076 174.438 175.510 0.007 0.000 1.332 533 N CA 0.076 53.127 53.050 0.002 0.000 0.877 533 N CB 1.042 39.528 38.487 -0.001 0.000 1.299 533 N HN -0.058 nan 8.380 nan 0.000 0.501 534 D N 0.747 121.154 120.400 0.011 0.000 2.751 534 D HA -0.175 4.465 4.640 -0.000 0.000 0.233 534 D C -0.439 175.877 176.300 0.028 0.000 1.149 534 D CA 0.707 54.720 54.000 0.021 0.000 0.682 534 D CB -1.266 39.543 40.800 0.016 0.000 1.068 534 D HN 0.410 nan 8.370 nan 0.000 0.429 535 L N 0.580 121.816 121.223 0.021 0.000 2.589 535 L HA 0.247 4.587 4.340 -0.000 0.000 0.244 535 L C 1.361 178.245 176.870 0.022 0.000 1.159 535 L CA -0.548 54.303 54.840 0.019 0.000 1.074 535 L CB 0.516 42.580 42.059 0.007 0.000 1.391 535 L HN 0.084 nan 8.230 nan 0.000 0.423 536 L N 1.377 122.625 121.223 0.042 0.000 2.162 536 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 536 L C 2.210 179.092 176.870 0.022 0.000 1.086 536 L CA 1.600 56.470 54.840 0.050 0.000 0.778 536 L CB -0.173 41.953 42.059 0.112 0.000 0.928 536 L HN 0.476 nan 8.230 nan 0.000 0.446 537 M N -0.010 119.599 119.600 0.014 0.000 2.073 537 M HA -0.206 4.274 4.480 -0.000 0.000 0.258 537 M C 2.093 178.379 176.300 -0.023 0.000 1.070 537 M CA 2.135 57.426 55.300 -0.015 0.000 1.103 537 M CB -0.779 31.814 32.600 -0.013 0.000 1.321 537 M HN 0.427 nan 8.290 nan 0.000 0.405 538 E N 0.238 120.430 120.200 -0.014 0.000 2.152 538 E HA -0.083 4.266 4.350 -0.000 0.000 0.192 538 E C 1.899 178.487 176.600 -0.020 0.000 0.983 538 E CA 1.324 57.714 56.400 -0.017 0.000 0.818 538 E CB -0.686 29.007 29.700 -0.012 0.000 0.758 538 E HN 0.475 nan 8.360 nan 0.000 0.467 539 A N 1.480 124.291 122.820 -0.015 0.000 1.978 539 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 539 A C 2.307 179.874 177.584 -0.029 0.000 1.170 539 A CA 1.630 53.657 52.037 -0.017 0.000 0.636 539 A CB -0.532 18.464 19.000 -0.007 0.000 0.810 539 A HN 0.195 nan 8.150 nan 0.000 0.448 540 M N -0.896 118.679 119.600 -0.041 0.000 2.193 540 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 540 M C 1.989 178.256 176.300 -0.055 0.000 1.071 540 M CA 1.162 56.424 55.300 -0.062 0.000 1.140 540 M CB -0.232 32.312 32.600 -0.093 0.000 1.369 540 M HN 0.228 nan 8.290 nan 0.000 0.423 541 V N 0.492 120.378 119.914 -0.046 0.000 2.490 541 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 541 V C 2.145 178.220 176.094 -0.033 0.000 1.061 541 V CA 1.521 63.797 62.300 -0.040 0.000 1.064 541 V CB -0.807 30.996 31.823 -0.034 0.000 0.670 541 V HN 0.417 nan 8.190 nan 0.000 0.461 542 I N 1.012 121.565 120.570 -0.029 0.000 2.113 542 I HA -0.236 3.934 4.170 -0.000 0.000 0.238 542 I C 2.647 178.748 176.117 -0.027 0.000 1.070 542 I CA 1.808 63.093 61.300 -0.025 0.000 1.332 542 I CB -0.600 37.387 38.000 -0.023 0.000 1.044 542 I HN 0.279 nan 8.210 nan 0.000 0.402 543 A N 0.070 122.872 122.820 -0.030 0.000 2.121 543 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 543 A C 2.124 179.688 177.584 -0.034 0.000 1.154 543 A CA 0.923 52.942 52.037 -0.030 0.000 0.679 543 A CB -0.615 18.365 19.000 -0.033 0.000 0.795 543 A HN 0.378 nan 8.150 nan 0.000 0.458 544 L N -0.668 120.532 121.223 -0.038 0.000 2.456 544 L HA -0.067 4.273 4.340 -0.000 0.000 0.224 544 L C 0.399 177.250 176.870 -0.032 0.000 1.148 544 L CA 1.631 56.447 54.840 -0.040 0.000 0.825 544 L CB -0.107 41.925 42.059 -0.045 0.000 0.937 544 L HN 0.265 nan 8.230 nan 0.000 0.450 545 D N -2.919 117.465 120.400 -0.027 0.000 2.469 545 D HA 0.077 4.717 4.640 -0.000 0.000 0.213 545 D C 2.122 178.411 176.300 -0.019 0.000 1.135 545 D CA 0.857 54.844 54.000 -0.022 0.000 0.834 545 D CB 0.350 41.139 40.800 -0.019 0.000 1.009 545 D HN 0.327 nan 8.370 nan 0.000 0.507 546 S N 0.802 116.490 115.700 -0.020 0.000 2.345 546 S HA -0.173 4.297 4.470 -0.000 0.000 0.220 546 S C 1.084 175.675 174.600 -0.015 0.000 1.031 546 S CA 0.500 58.690 58.200 -0.017 0.000 0.996 546 S CB -0.242 62.947 63.200 -0.017 0.000 0.882 546 S HN 0.039 nan 8.310 nan 0.000 0.445 547 N N 2.052 120.742 118.700 -0.016 0.000 2.708 547 N HA -0.133 4.607 4.740 -0.000 0.000 0.249 547 N C -0.242 175.260 175.510 -0.012 0.000 1.097 547 N CA 0.940 53.981 53.050 -0.015 0.000 0.710 547 N CB -1.696 36.783 38.487 -0.014 0.000 1.032 547 N HN 0.588 nan 8.380 nan 0.000 0.551 548 N N 0.230 118.923 118.700 -0.011 0.000 2.348 548 N HA 0.018 4.758 4.740 -0.000 0.000 0.183 548 N C 0.349 175.854 175.510 -0.008 0.000 1.094 548 N CA 0.408 53.452 53.050 -0.009 0.000 0.885 548 N CB 0.503 38.985 38.487 -0.009 0.000 1.065 548 N HN 0.419 nan 8.380 nan 0.000 0.472 549 E N -0.227 119.967 120.200 -0.009 0.000 9.238 549 E HA -0.280 4.070 4.350 -0.000 0.000 0.434 549 E C 0.369 176.967 176.600 -0.004 0.000 1.429 549 E CA 0.740 57.136 56.400 -0.007 0.000 2.485 549 E CB -0.021 29.676 29.700 -0.006 0.000 1.045 549 E HN 0.112 nan 8.360 nan 0.000 0.377 550 R N -1.755 118.744 120.500 -0.001 0.000 2.299 550 R HA -0.289 4.051 4.340 -0.000 0.000 0.153 550 R C 1.763 178.064 176.300 0.003 0.000 0.885 550 R CA 2.270 58.371 56.100 0.002 0.000 1.883 550 R CB -2.022 28.279 30.300 0.001 0.000 0.864 550 R HN 0.451 nan 8.270 nan 0.000 0.666 551 L N 1.450 122.672 121.223 -0.002 0.000 2.044 551 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 551 L C 2.444 179.311 176.870 -0.005 0.000 1.075 551 L CA 1.839 56.677 54.840 -0.003 0.000 0.747 551 L CB -0.387 41.668 42.059 -0.008 0.000 0.903 551 L HN 0.189 nan 8.230 nan 0.000 0.435 552 K N -0.485 119.909 120.400 -0.009 0.000 2.160 552 K HA -0.263 4.057 4.320 -0.000 0.000 0.206 552 K C 2.084 178.680 176.600 -0.005 0.000 1.047 552 K CA 1.516 57.794 56.287 -0.015 0.000 0.930 552 K CB -0.081 32.408 32.500 -0.018 0.000 0.720 552 K HN 0.164 nan 8.250 nan 0.000 0.450 553 E N 0.457 120.662 120.200 0.008 0.000 2.072 553 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 553 E C 1.961 178.586 176.600 0.041 0.000 0.985 553 E CA 1.581 57.999 56.400 0.029 0.000 0.801 553 E CB -0.007 29.709 29.700 0.026 0.000 0.750 553 E HN 0.296 nan 8.360 nan 0.000 0.452 554 S N -0.731 114.985 115.700 0.028 0.000 2.399 554 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 554 S C 2.044 176.660 174.600 0.027 0.000 1.022 554 S CA 1.213 59.432 58.200 0.032 0.000 0.983 554 S CB -0.536 62.677 63.200 0.021 0.000 0.803 554 S HN 0.112 nan 8.310 nan 0.000 0.480 555 V N 1.928 121.845 119.914 0.006 0.000 2.427 555 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 555 V C 2.649 178.724 176.094 -0.031 0.000 1.051 555 V CA 1.845 64.138 62.300 -0.012 0.000 1.048 555 V CB -0.778 31.024 31.823 -0.035 0.000 0.666 555 V HN 0.460 nan 8.190 nan 0.000 0.456 556 K N 0.374 120.747 120.400 -0.044 0.000 2.057 556 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 556 K C 2.157 178.743 176.600 -0.024 0.000 1.050 556 K CA 1.402 57.612 56.287 -0.129 0.000 0.935 556 K CB -0.316 32.192 32.500 0.014 0.000 0.715 556 K HN 0.419 nan 8.250 nan 0.000 0.439 557 N N 1.296 120.078 118.700 0.137 0.000 2.061 557 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 557 N C 1.779 177.385 175.510 0.159 0.000 1.030 557 N CA 1.603 54.780 53.050 0.211 0.000 0.856 557 N CB -0.413 38.159 38.487 0.141 0.000 1.023 557 N HN 0.197 nan 8.380 nan 0.000 0.424 558 A N 0.369 123.244 122.820 0.091 0.000 1.902 558 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 558 A C 2.190 179.828 177.584 0.090 0.000 1.181 558 A CA 1.264 53.347 52.037 0.076 0.000 0.623 558 A CB -1.027 18.009 19.000 0.060 0.000 0.818 558 A HN 0.441 nan 8.150 nan 0.000 0.443 559 Y N -0.481 119.775 120.300 -0.073 0.000 2.181 559 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 559 Y C 1.814 177.711 175.900 -0.006 0.000 1.146 559 Y CA 1.860 59.910 58.100 -0.083 0.000 1.164 559 Y CB -0.420 37.838 38.460 -0.335 0.000 0.982 559 Y HN 0.293 nan 8.280 nan 0.000 0.515 560 F N -0.520 119.523 119.950 0.155 0.000 2.558 560 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 560 F C 2.409 178.221 175.800 0.021 0.000 1.119 560 F CA 0.254 58.315 58.000 0.103 0.000 1.451 560 F CB -0.287 38.922 39.000 0.349 0.000 1.091 560 F HN 0.159 nan 8.300 nan 0.000 0.563 561 A N -0.224 122.690 122.820 0.156 0.000 2.014 561 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 561 A C 2.123 179.672 177.584 -0.059 0.000 1.163 561 A CA 1.304 53.375 52.037 0.057 0.000 0.652 561 A CB -0.231 18.799 19.000 0.050 0.000 0.808 561 A HN 0.306 nan 8.150 nan 0.000 0.449 562 K N -2.406 117.902 120.400 -0.154 0.000 2.312 562 K HA 0.165 4.485 4.320 -0.000 0.000 0.206 562 K C 0.707 177.012 176.600 -0.492 0.000 1.121 562 K CA 0.431 56.495 56.287 -0.372 0.000 0.923 562 K CB 0.254 32.432 32.500 -0.537 0.000 1.162 562 K HN 0.475 nan 8.250 nan 0.000 0.478 563 Y N -0.131 119.986 120.300 -0.305 0.000 2.485 563 Y HA 0.224 4.774 4.550 -0.000 0.000 0.260 563 Y C 1.626 177.371 175.900 -0.259 0.000 1.173 563 Y CA -0.123 57.772 58.100 -0.342 0.000 1.252 563 Y CB 0.390 38.520 38.460 -0.548 0.000 1.123 563 Y HN 0.166 nan 8.280 nan 0.000 0.524 564 G N 0.769 109.550 108.800 -0.031 0.000 2.604 564 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 564 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 564 G C 1.370 176.282 174.900 0.020 0.000 1.265 564 G CA 1.183 46.359 45.100 0.126 0.000 0.804 564 G HN 0.397 nan 8.290 nan 0.000 0.579 565 S N 0.293 115.954 115.700 -0.064 0.000 2.596 565 S HA 0.408 4.877 4.470 -0.000 0.000 0.248 565 S C 1.080 175.656 174.600 -0.040 0.000 1.162 565 S CA -0.429 57.718 58.200 -0.088 0.000 1.185 565 S CB 0.476 63.589 63.200 -0.144 0.000 0.833 565 S HN 0.210 nan 8.310 nan 0.000 0.472 566 K N 2.264 122.661 120.400 -0.004 0.000 2.315 566 K HA 0.238 4.558 4.320 -0.000 0.000 0.215 566 K C 1.450 178.066 176.600 0.026 0.000 1.047 566 K CA 0.735 57.029 56.287 0.011 0.000 1.020 566 K CB -1.211 31.308 32.500 0.032 0.000 1.211 566 K HN 0.562 nan 8.250 nan 0.000 0.462 567 S N 0.518 116.246 115.700 0.047 0.000 2.633 567 S HA 0.085 4.555 4.470 -0.000 0.000 0.257 567 S C 1.476 176.107 174.600 0.051 0.000 1.265 567 S CA -0.060 58.170 58.200 0.050 0.000 0.980 567 S CB 0.907 64.142 63.200 0.060 0.000 1.017 567 S HN 0.220 nan 8.310 nan 0.000 0.577 568 S N 0.258 115.991 115.700 0.055 0.000 2.338 568 S HA -0.072 4.398 4.470 -0.000 0.000 0.218 568 S C 1.819 176.455 174.600 0.060 0.000 1.032 568 S CA 1.079 59.316 58.200 0.062 0.000 0.999 568 S CB -0.925 62.323 63.200 0.080 0.000 0.905 568 S HN 0.658 nan 8.310 nan 0.000 0.439 569 L N 2.119 123.374 121.223 0.054 0.000 2.081 569 L HA -0.099 4.240 4.340 -0.000 0.000 0.212 569 L C 2.069 179.000 176.870 0.102 0.000 1.080 569 L CA 1.784 56.650 54.840 0.043 0.000 0.754 569 L CB -0.990 41.088 42.059 0.032 0.000 0.893 569 L HN 0.153 nan 8.230 nan 0.000 0.433 570 S N -0.592 115.192 115.700 0.140 0.000 2.382 570 S HA -0.203 4.267 4.470 -0.000 0.000 0.228 570 S C 2.049 176.782 174.600 0.222 0.000 1.027 570 S CA 1.460 59.801 58.200 0.234 0.000 0.991 570 S CB -0.409 62.903 63.200 0.187 0.000 0.823 570 S HN 0.551 nan 8.310 nan 0.000 0.469 571 R N 0.661 121.227 120.500 0.111 0.000 2.090 571 R HA 0.056 4.396 4.340 -0.000 0.000 0.228 571 R C 1.983 178.329 176.300 0.078 0.000 1.110 571 R CA 0.913 57.047 56.100 0.056 0.000 0.973 571 R CB -0.309 29.995 30.300 0.006 0.000 0.869 571 R HN 0.276 nan 8.270 nan 0.000 0.440 572 I N 1.080 121.689 120.570 0.065 0.000 2.163 572 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 572 I C 2.135 178.282 176.117 0.050 0.000 1.085 572 I CA 1.342 62.660 61.300 0.030 0.000 1.347 572 I CB -0.205 37.769 38.000 -0.043 0.000 1.044 572 I HN 0.191 nan 8.210 nan 0.000 0.408 573 L N -1.172 120.124 121.223 0.122 0.000 2.079 573 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 573 L C 2.552 179.498 176.870 0.127 0.000 1.081 573 L CA 1.532 56.492 54.840 0.200 0.000 0.752 573 L CB -0.755 41.534 42.059 0.382 0.000 0.896 573 L HN 0.283 nan 8.230 nan 0.000 0.433 574 Y N 0.122 120.285 120.300 -0.228 0.000 2.165 574 Y HA -0.311 4.239 4.550 -0.000 0.000 0.286 574 Y C 2.723 178.382 175.900 -0.403 0.000 1.155 574 Y CA 2.000 59.612 58.100 -0.813 0.000 1.164 574 Y CB -0.055 37.998 38.460 -0.679 0.000 0.978 574 Y HN 0.069 nan 8.280 nan 0.000 0.513 575 S N -0.016 115.653 115.700 -0.051 0.000 2.428 575 S HA -0.082 4.388 4.470 -0.000 0.000 0.230 575 S C 1.789 176.320 174.600 -0.114 0.000 1.014 575 S CA 1.099 59.263 58.200 -0.060 0.000 0.957 575 S CB -0.187 63.025 63.200 0.020 0.000 0.784 575 S HN 0.384 nan 8.310 nan 0.000 0.499 576 I N 1.190 121.709 120.570 -0.085 0.000 2.277 576 I HA -0.046 4.124 4.170 -0.000 0.000 0.243 576 I C 2.613 178.683 176.117 -0.079 0.000 1.094 576 I CA 0.973 62.230 61.300 -0.070 0.000 1.393 576 I CB -1.742 36.236 38.000 -0.036 0.000 1.078 576 I HN 0.311 nan 8.210 nan 0.000 0.417 577 S N 1.488 117.145 115.700 -0.071 0.000 2.363 577 S HA -0.196 4.274 4.470 -0.000 0.000 0.218 577 S C 1.909 176.431 174.600 -0.130 0.000 1.035 577 S CA 1.424 59.600 58.200 -0.040 0.000 1.043 577 S CB -0.168 63.112 63.200 0.134 0.000 0.986 577 S HN 0.356 nan 8.310 nan 0.000 0.423 578 K N 0.264 120.486 120.400 -0.297 0.000 2.525 578 K HA 0.164 4.484 4.320 -0.000 0.000 0.192 578 K C 0.008 176.489 176.600 -0.198 0.000 1.029 578 K CA 0.205 56.318 56.287 -0.290 0.000 1.029 578 K CB 0.006 32.196 32.500 -0.516 0.000 0.814 578 K HN 0.380 nan 8.250 nan 0.000 0.503 579 R N 1.215 121.609 120.500 -0.177 0.000 3.332 579 R HA -0.161 4.179 4.340 -0.000 0.000 0.263 579 R C -1.181 175.049 176.300 -0.117 0.000 1.053 579 R CA 0.692 56.709 56.100 -0.138 0.000 0.705 579 R CB -1.792 28.440 30.300 -0.113 0.000 1.166 579 R HN 0.293 nan 8.270 nan 0.000 0.427 580 E N -0.332 119.810 120.200 -0.098 0.000 2.265 580 E HA 0.182 4.532 4.350 -0.000 0.000 0.262 580 E C 0.718 177.332 176.600 0.023 0.000 0.889 580 E CA -0.267 56.122 56.400 -0.017 0.000 0.789 580 E CB 1.726 31.435 29.700 0.014 0.000 1.221 580 E HN 0.121 nan 8.360 nan 0.000 0.414 581 V N -0.483 119.454 119.914 0.039 0.000 3.541 581 V HA -0.026 4.094 4.120 -0.000 0.000 0.267 581 V C 0.922 177.066 176.094 0.083 0.000 1.213 581 V CA 0.747 63.082 62.300 0.059 0.000 1.149 581 V CB -0.226 31.635 31.823 0.063 0.000 0.822 581 V HN 0.418 nan 8.190 nan 0.000 0.462 582 D N 1.836 122.292 120.400 0.093 0.000 2.106 582 D HA -0.240 4.400 4.640 -0.000 0.000 0.191 582 D C 1.807 178.143 176.300 0.060 0.000 0.997 582 D CA 2.268 56.316 54.000 0.080 0.000 0.834 582 D CB -0.324 40.523 40.800 0.078 0.000 0.956 582 D HN 0.657 nan 8.370 nan 0.000 0.448 583 D N -0.834 119.604 120.400 0.064 0.000 2.117 583 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 583 D C 1.882 178.192 176.300 0.016 0.000 0.987 583 D CA 0.494 54.508 54.000 0.022 0.000 0.829 583 D CB -0.069 40.729 40.800 -0.004 0.000 0.961 583 D HN 0.043 nan 8.370 nan 0.000 0.460 584 L N -0.166 121.085 121.223 0.045 0.000 2.046 584 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 584 L C 2.266 179.167 176.870 0.051 0.000 1.077 584 L CA 1.191 56.059 54.840 0.047 0.000 0.747 584 L CB -0.423 41.673 42.059 0.061 0.000 0.896 584 L HN 0.027 nan 8.230 nan 0.000 0.432 585 V N -0.549 119.399 119.914 0.057 0.000 2.343 585 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 585 V C 2.601 178.719 176.094 0.039 0.000 1.051 585 V CA 1.919 64.252 62.300 0.056 0.000 1.036 585 V CB -0.503 31.357 31.823 0.062 0.000 0.654 585 V HN 0.485 nan 8.190 nan 0.000 0.451 586 E N 0.346 120.564 120.200 0.031 0.000 2.076 586 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 586 E C 1.955 178.563 176.600 0.012 0.000 0.979 586 E CA 1.284 57.696 56.400 0.019 0.000 0.807 586 E CB -0.114 29.594 29.700 0.014 0.000 0.761 586 E HN 0.603 nan 8.360 nan 0.000 0.454 587 N N -0.515 118.189 118.700 0.007 0.000 2.348 587 N HA 0.035 4.775 4.740 -0.000 0.000 0.183 587 N C 0.004 175.520 175.510 0.010 0.000 1.094 587 N CA -0.171 52.878 53.050 -0.001 0.000 0.885 587 N CB 0.582 39.054 38.487 -0.026 0.000 1.065 587 N HN 0.123 nan 8.380 nan 0.000 0.472 588 L N 2.676 123.913 121.223 0.024 0.000 2.426 588 L HA 0.069 4.409 4.340 -0.000 0.000 0.271 588 L C 0.291 177.189 176.870 0.046 0.000 1.169 588 L CA -0.164 54.701 54.840 0.041 0.000 0.836 588 L CB 0.367 42.465 42.059 0.064 0.000 1.112 588 L HN 0.010 nan 8.230 nan 0.000 0.465 589 D N 3.277 123.707 120.400 0.049 0.000 3.061 589 D HA -0.162 4.478 4.640 -0.000 0.000 0.226 589 D C 1.060 177.388 176.300 0.047 0.000 1.168 589 D CA 0.636 54.664 54.000 0.047 0.000 0.822 589 D CB 0.665 41.497 40.800 0.054 0.000 1.152 589 D HN 0.433 nan 8.370 nan 0.000 0.555 590 V N 3.555 123.486 119.914 0.028 0.000 2.867 590 V HA -0.223 3.897 4.120 -0.000 0.000 0.260 590 V C 2.111 178.216 176.094 0.018 0.000 1.099 590 V CA 2.270 64.571 62.300 0.002 0.000 1.122 590 V CB -0.366 31.423 31.823 -0.057 0.000 0.708 590 V HN 0.727 nan 8.190 nan 0.000 0.490 591 S N -1.075 114.644 115.700 0.032 0.000 2.489 591 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 591 S C 1.369 175.952 174.600 -0.029 0.000 0.995 591 S CA 0.347 58.590 58.200 0.073 0.000 0.934 591 S CB -0.154 63.082 63.200 0.059 0.000 0.771 591 S HN 0.680 nan 8.310 nan 0.000 0.522 592 Q N 1.100 120.870 119.800 -0.050 0.000 2.297 592 Q HA 0.100 4.440 4.340 -0.000 0.000 0.265 592 Q C 0.838 176.739 176.000 -0.165 0.000 0.904 592 Q CA -0.227 55.458 55.803 -0.196 0.000 0.969 592 Q CB -0.253 28.503 28.738 0.029 0.000 1.115 592 Q HN 0.943 nan 8.270 nan 0.000 0.433 593 W N -0.118 121.080 121.300 -0.171 0.000 2.467 593 W HA -0.006 4.654 4.660 -0.000 0.000 0.275 593 W C 0.743 177.197 176.519 -0.107 0.000 1.239 593 W CA 0.123 57.394 57.345 -0.125 0.000 1.266 593 W CB -0.289 29.075 29.460 -0.160 0.000 1.112 593 W HN 0.055 nan 8.180 nan 0.000 0.576 594 K N 0.054 119.884 120.400 -0.951 0.000 2.148 594 K HA -0.117 4.202 4.320 -0.000 0.000 0.204 594 K C 1.809 178.241 176.600 -0.279 0.000 1.050 594 K CA 1.495 57.298 56.287 -0.805 0.000 0.942 594 K CB -0.457 31.409 32.500 -1.056 0.000 0.724 594 K HN -0.050 nan 8.250 nan 0.000 0.446 595 F N 1.069 120.897 119.950 -0.204 0.000 2.113 595 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 595 F C 2.017 177.792 175.800 -0.042 0.000 1.103 595 F CA 0.752 58.691 58.000 -0.101 0.000 1.248 595 F CB -0.756 38.198 39.000 -0.077 0.000 0.999 595 F HN -0.074 nan 8.300 nan 0.000 0.475 596 I N -1.208 119.473 120.570 0.184 0.000 2.361 596 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 596 I C 2.595 178.788 176.117 0.127 0.000 1.133 596 I CA 1.391 62.777 61.300 0.143 0.000 1.413 596 I CB -0.704 37.382 38.000 0.144 0.000 1.073 596 I HN 0.099 nan 8.210 nan 0.000 0.424 597 S N 0.661 116.441 115.700 0.134 0.000 2.368 597 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 597 S C 2.132 176.787 174.600 0.092 0.000 1.029 597 S CA 1.190 59.470 58.200 0.133 0.000 0.988 597 S CB -0.009 63.297 63.200 0.176 0.000 0.838 597 S HN 0.256 nan 8.310 nan 0.000 0.462 598 K N 1.171 121.616 120.400 0.074 0.000 2.103 598 K HA 0.138 4.458 4.320 -0.000 0.000 0.204 598 K C 2.225 178.849 176.600 0.040 0.000 1.052 598 K CA 1.041 57.362 56.287 0.056 0.000 0.945 598 K CB -0.709 31.827 32.500 0.060 0.000 0.722 598 K HN 0.424 nan 8.250 nan 0.000 0.443 599 A N 1.521 124.367 122.820 0.044 0.000 2.125 599 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 599 A C 1.943 179.519 177.584 -0.014 0.000 1.156 599 A CA 0.940 52.981 52.037 0.006 0.000 0.671 599 A CB -0.396 18.613 19.000 0.015 0.000 0.794 599 A HN 0.115 nan 8.150 nan 0.000 0.459 600 I N -0.639 119.955 120.570 0.039 0.000 2.406 600 I HA -0.135 4.035 4.170 -0.000 0.000 0.249 600 I C 2.046 178.206 176.117 0.072 0.000 1.122 600 I CA 0.898 62.246 61.300 0.080 0.000 1.431 600 I CB -1.434 36.650 38.000 0.140 0.000 1.087 600 I HN 0.330 nan 8.210 nan 0.000 0.424 601 Q N 0.868 120.702 119.800 0.055 0.000 2.369 601 Q HA -0.052 4.288 4.340 -0.000 0.000 0.206 601 Q C 1.450 177.460 176.000 0.016 0.000 0.963 601 Q CA 0.778 56.611 55.803 0.051 0.000 0.894 601 Q CB -0.190 28.576 28.738 0.046 0.000 0.965 601 Q HN 0.601 nan 8.270 nan 0.000 0.475 602 N N -0.486 118.198 118.700 -0.026 0.000 2.407 602 N HA -0.015 4.725 4.740 -0.000 0.000 0.182 602 N C 1.501 176.937 175.510 -0.123 0.000 1.079 602 N CA 0.064 53.081 53.050 -0.055 0.000 0.882 602 N CB 0.220 38.677 38.487 -0.049 0.000 1.106 602 N HN 0.111 nan 8.380 nan 0.000 0.461 603 L N 0.035 121.116 121.223 -0.236 0.000 2.209 603 L HA 0.100 4.440 4.340 -0.000 0.000 0.207 603 L C -0.297 176.199 176.870 -0.624 0.000 1.094 603 L CA 1.326 55.865 54.840 -0.501 0.000 0.790 603 L CB -0.160 41.450 42.059 -0.749 0.000 0.932 603 L HN 0.048 nan 8.230 nan 0.000 0.447 604 Y N -0.851 119.456 120.300 0.011 0.000 2.584 604 Y HA 0.376 4.926 4.550 -0.000 0.000 0.358 604 Y C -1.837 174.070 175.900 0.011 0.000 1.028 604 Y CA -1.766 56.340 58.100 0.010 0.000 1.148 604 Y CB 0.371 38.839 38.460 0.013 0.000 1.126 604 Y HN 0.046 nan 8.280 nan 0.000 0.658 605 P HA -0.039 nan 4.420 nan 0.000 0.224 605 P C -0.206 177.138 177.300 0.072 0.000 1.157 605 P CA 1.031 64.173 63.100 0.070 0.000 0.799 605 P CB 0.455 32.176 31.700 0.034 0.000 0.809 606 N N -0.260 118.492 118.700 0.086 0.000 2.723 606 N HA 0.167 4.907 4.740 -0.000 0.000 0.290 606 N C -1.056 174.502 175.510 0.080 0.000 1.882 606 N CA -0.201 52.889 53.050 0.067 0.000 0.851 606 N CB 0.479 38.994 38.487 0.046 0.000 1.234 606 N HN -0.161 nan 8.380 nan 0.000 0.491 607 D N 1.473 121.924 120.400 0.085 0.000 2.914 607 D HA 0.038 4.678 4.640 -0.000 0.000 0.236 607 D C 0.568 176.858 176.300 -0.017 0.000 1.405 607 D CA -0.470 53.551 54.000 0.034 0.000 0.900 607 D CB 0.642 41.477 40.800 0.058 0.000 1.518 607 D HN 0.237 nan 8.370 nan 0.000 0.548 608 I N 2.357 122.921 120.570 -0.010 0.000 2.194 608 I HA -0.190 3.980 4.170 -0.000 0.000 0.246 608 I C 2.026 178.111 176.117 -0.054 0.000 1.093 608 I CA 2.434 63.725 61.300 -0.016 0.000 1.355 608 I CB 0.134 38.130 38.000 -0.007 0.000 1.046 608 I HN 0.329 nan 8.210 nan 0.000 0.413 609 A N -0.473 122.300 122.820 -0.079 0.000 1.858 609 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 609 A C 2.339 179.826 177.584 -0.162 0.000 1.190 609 A CA 2.007 53.986 52.037 -0.096 0.000 0.617 609 A CB -0.890 18.060 19.000 -0.083 0.000 0.827 609 A HN 0.579 nan 8.150 nan 0.000 0.443 610 Q N -0.741 118.877 119.800 -0.303 0.000 2.230 610 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 610 Q C 2.160 177.840 176.000 -0.535 0.000 0.963 610 Q CA 1.304 56.784 55.803 -0.538 0.000 0.866 610 Q CB -0.155 27.998 28.738 -0.975 0.000 0.931 610 Q HN 0.646 nan 8.270 nan 0.000 0.452 611 R N -0.199 120.105 120.500 -0.327 0.000 2.070 611 R HA -0.132 4.208 4.340 -0.000 0.000 0.233 611 R C 1.370 177.683 176.300 0.021 0.000 1.137 611 R CA 1.730 57.831 56.100 0.001 0.000 0.945 611 R CB -0.129 30.228 30.300 0.095 0.000 0.845 611 R HN 0.304 nan 8.270 nan 0.000 0.430 612 N N 0.885 119.579 118.700 -0.009 0.000 2.166 612 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 612 N C 1.493 177.015 175.510 0.021 0.000 1.019 612 N CA 1.307 54.367 53.050 0.017 0.000 0.856 612 N CB -0.285 38.207 38.487 0.007 0.000 0.993 612 N HN 0.403 nan 8.380 nan 0.000 0.426 613 E N -0.386 119.804 120.200 -0.017 0.000 2.160 613 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 613 E C 1.291 177.908 176.600 0.028 0.000 0.991 613 E CA 0.911 57.307 56.400 -0.006 0.000 0.810 613 E CB 0.135 29.808 29.700 -0.045 0.000 0.742 613 E HN 0.218 nan 8.360 nan 0.000 0.466 614 M N -0.190 119.437 119.600 0.045 0.000 2.357 614 M HA 0.001 4.480 4.480 -0.000 0.000 0.266 614 M C 2.282 178.631 176.300 0.083 0.000 1.095 614 M CA 0.692 56.044 55.300 0.086 0.000 1.156 614 M CB -0.508 32.185 32.600 0.155 0.000 1.365 614 M HN 0.189 nan 8.290 nan 0.000 0.447 615 L N -0.108 121.164 121.223 0.082 0.000 2.083 615 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 615 L C 2.399 179.300 176.870 0.053 0.000 1.083 615 L CA 0.701 55.581 54.840 0.067 0.000 0.752 615 L CB -0.554 41.548 42.059 0.073 0.000 0.899 615 L HN 0.203 nan 8.230 nan 0.000 0.433 616 I N 0.145 120.774 120.570 0.099 0.000 2.202 616 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 616 I C 2.521 178.718 176.117 0.134 0.000 1.091 616 I CA 1.466 62.872 61.300 0.177 0.000 1.368 616 I CB -0.856 37.236 38.000 0.154 0.000 1.058 616 I HN 0.276 nan 8.210 nan 0.000 0.410 617 K N 0.502 120.951 120.400 0.082 0.000 2.103 617 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 617 K C 2.122 178.743 176.600 0.035 0.000 1.048 617 K CA 1.306 57.629 56.287 0.061 0.000 0.930 617 K CB -0.129 32.403 32.500 0.054 0.000 0.716 617 K HN 0.094 nan 8.250 nan 0.000 0.444 618 L N 0.017 121.251 121.223 0.019 0.000 2.109 618 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 618 L C 2.029 178.830 176.870 -0.115 0.000 1.086 618 L CA 1.962 56.792 54.840 -0.015 0.000 0.760 618 L CB -0.802 41.272 42.059 0.025 0.000 0.910 618 L HN 0.197 nan 8.230 nan 0.000 0.437 619 G N -1.053 107.636 108.800 -0.185 0.000 2.418 619 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 619 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 619 G C 1.256 176.001 174.900 -0.258 0.000 1.158 619 G CA 0.839 45.650 45.100 -0.481 0.000 0.771 619 G HN 0.393 nan 8.290 nan 0.000 0.545 620 D N -0.107 120.323 120.400 0.050 0.000 2.123 620 D HA -0.084 4.555 4.640 -0.000 0.000 0.196 620 D C 2.393 178.718 176.300 0.040 0.000 0.992 620 D CA 0.673 54.755 54.000 0.137 0.000 0.833 620 D CB -0.206 40.668 40.800 0.123 0.000 0.954 620 D HN 0.273 nan 8.370 nan 0.000 0.455 621 R N 0.109 120.606 120.500 -0.006 0.000 2.090 621 R HA -0.010 4.330 4.340 -0.000 0.000 0.228 621 R C 2.420 178.696 176.300 -0.041 0.000 1.110 621 R CA 0.456 56.548 56.100 -0.014 0.000 0.973 621 R CB -0.199 30.093 30.300 -0.013 0.000 0.869 621 R HN 0.192 nan 8.270 nan 0.000 0.440 622 L N 0.799 121.953 121.223 -0.114 0.000 2.017 622 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 622 L C 2.554 179.405 176.870 -0.033 0.000 1.073 622 L CA 1.494 56.244 54.840 -0.149 0.000 0.745 622 L CB -0.476 41.372 42.059 -0.351 0.000 0.894 622 L HN 0.111 nan 8.230 nan 0.000 0.432 623 K N 0.844 121.219 120.400 -0.041 0.000 2.063 623 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 623 K C 1.939 178.559 176.600 0.033 0.000 1.048 623 K CA 1.804 58.102 56.287 0.018 0.000 0.928 623 K CB -0.295 32.254 32.500 0.081 0.000 0.713 623 K HN 0.262 nan 8.250 nan 0.000 0.442 624 E N -0.423 119.797 120.200 0.033 0.000 2.265 624 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 624 E C 0.401 177.024 176.600 0.039 0.000 0.996 624 E CA 0.902 57.322 56.400 0.033 0.000 0.832 624 E CB 0.054 29.772 29.700 0.029 0.000 0.756 624 E HN 0.376 nan 8.360 nan 0.000 0.491 625 N N -0.881 117.854 118.700 0.059 0.000 2.234 625 N HA 0.084 4.824 4.740 -0.000 0.000 0.227 625 N C 0.309 175.897 175.510 0.130 0.000 1.151 625 N CA 0.695 53.805 53.050 0.100 0.000 0.865 625 N CB 1.577 40.135 38.487 0.118 0.000 1.066 625 N HN 0.236 nan 8.380 nan 0.000 0.515 626 G N 0.993 109.825 108.800 0.053 0.000 2.136 626 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 626 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 626 G C -0.335 174.470 174.900 -0.159 0.000 0.989 626 G CA -0.060 45.011 45.100 -0.047 0.000 0.682 626 G HN 0.513 nan 8.290 nan 0.000 0.522 627 H N -0.080 118.935 119.070 -0.092 0.000 2.652 627 H HA 0.422 4.978 4.556 -0.000 0.000 0.233 627 H C 1.522 176.747 175.328 -0.173 0.000 1.762 627 H CA 0.001 55.962 56.048 -0.146 0.000 1.285 627 H CB 0.536 30.159 29.762 -0.231 0.000 1.668 627 H HN 0.343 nan 8.280 nan 0.000 0.550 628 R N 0.922 121.386 120.500 -0.059 0.000 2.080 628 R HA -0.222 4.118 4.340 -0.000 0.000 0.236 628 R C 1.655 177.904 176.300 -0.085 0.000 1.137 628 R CA 1.753 57.822 56.100 -0.051 0.000 0.943 628 R CB 0.218 30.508 30.300 -0.016 0.000 0.846 628 R HN 0.388 nan 8.270 nan 0.000 0.431 629 Q N 0.507 120.263 119.800 -0.073 0.000 2.167 629 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 629 Q C 1.237 177.145 176.000 -0.153 0.000 0.970 629 Q CA 2.022 57.780 55.803 -0.074 0.000 0.855 629 Q CB 0.004 28.726 28.738 -0.026 0.000 0.911 629 Q HN 0.392 nan 8.270 nan 0.000 0.438 630 D N -1.220 119.032 120.400 -0.247 0.000 2.162 630 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 630 D C 1.905 177.818 176.300 -0.646 0.000 0.967 630 D CA 1.378 55.033 54.000 -0.575 0.000 0.840 630 D CB -0.386 39.841 40.800 -0.955 0.000 0.972 630 D HN 0.362 nan 8.370 nan 0.000 0.482 631 S N 0.524 115.929 115.700 -0.493 0.000 2.382 631 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 631 S C 2.184 176.367 174.600 -0.695 0.000 1.027 631 S CA 0.586 58.435 58.200 -0.586 0.000 0.991 631 S CB -0.733 62.239 63.200 -0.380 0.000 0.823 631 S HN 0.221 nan 8.310 nan 0.000 0.469 632 L N 1.375 122.385 121.223 -0.354 0.000 2.046 632 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 632 L C 2.977 179.747 176.870 -0.166 0.000 1.077 632 L CA 1.721 56.442 54.840 -0.198 0.000 0.747 632 L CB -1.533 40.411 42.059 -0.191 0.000 0.896 632 L HN 0.409 nan 8.230 nan 0.000 0.432 633 T N 0.384 114.828 114.554 -0.182 0.000 2.737 633 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 633 T C 1.932 176.594 174.700 -0.063 0.000 1.040 633 T CA 1.321 63.374 62.100 -0.078 0.000 1.142 633 T CB -0.243 68.594 68.868 -0.051 0.000 0.861 633 T HN 0.219 nan 8.240 nan 0.000 0.456 634 L N -0.907 120.193 121.223 -0.206 0.000 2.131 634 L HA 0.059 4.399 4.340 -0.000 0.000 0.206 634 L C 2.312 179.146 176.870 -0.059 0.000 1.087 634 L CA 1.075 55.822 54.840 -0.155 0.000 0.767 634 L CB -0.510 41.388 42.059 -0.268 0.000 0.917 634 L HN 0.322 nan 8.230 nan 0.000 0.441 635 Y N -0.736 119.549 120.300 -0.025 0.000 2.224 635 Y HA -0.288 4.262 4.550 -0.000 0.000 0.289 635 Y C 2.451 178.391 175.900 0.068 0.000 1.146 635 Y CA 0.481 58.580 58.100 -0.002 0.000 1.182 635 Y CB -0.070 38.357 38.460 -0.054 0.000 0.983 635 Y HN 0.142 nan 8.280 nan 0.000 0.524 636 L N 0.548 121.926 121.223 0.259 0.000 2.056 636 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 636 L C 2.363 179.310 176.870 0.129 0.000 1.078 636 L CA 1.932 56.929 54.840 0.262 0.000 0.749 636 L CB -0.944 41.297 42.059 0.302 0.000 0.901 636 L HN 0.093 nan 8.230 nan 0.000 0.433 637 A N -0.420 122.461 122.820 0.102 0.000 1.930 637 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 637 A C 2.316 179.942 177.584 0.071 0.000 1.175 637 A CA 1.472 53.554 52.037 0.077 0.000 0.627 637 A CB -1.025 18.019 19.000 0.073 0.000 0.815 637 A HN 0.569 nan 8.150 nan 0.000 0.443 638 A N -1.373 121.499 122.820 0.087 0.000 2.208 638 A HA 0.417 4.737 4.320 -0.000 0.000 0.209 638 A C 1.606 179.226 177.584 0.061 0.000 1.161 638 A CA 1.036 53.120 52.037 0.079 0.000 0.782 638 A CB -1.037 18.026 19.000 0.104 0.000 0.816 638 A HN 1.917 nan 8.150 nan 0.000 0.477 639 G N -0.280 108.556 108.800 0.059 0.000 2.351 639 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.297 639 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.297 639 G C 0.034 174.945 174.900 0.018 0.000 1.054 639 G CA 0.597 45.706 45.100 0.015 0.000 1.123 639 G HN 1.245 nan 8.290 nan 0.000 0.512 640 S N 0.073 115.808 115.700 0.057 0.000 2.659 640 S HA 0.615 5.085 4.470 -0.000 0.000 0.312 640 S C 1.332 175.969 174.600 0.061 0.000 1.114 640 S CA -0.996 57.226 58.200 0.037 0.000 1.063 640 S CB 0.770 63.982 63.200 0.019 0.000 0.996 640 S HN 0.252 nan 8.310 nan 0.000 0.478 641 L N 4.044 125.307 121.223 0.067 0.000 2.072 641 L HA 0.062 4.402 4.340 -0.000 0.000 0.205 641 L C 1.762 178.724 176.870 0.153 0.000 1.079 641 L CA 1.726 56.667 54.840 0.169 0.000 0.752 641 L CB -1.700 40.489 42.059 0.216 0.000 0.906 641 L HN 0.626 nan 8.230 nan 0.000 0.436 642 D N -0.066 120.373 120.400 0.066 0.000 2.149 642 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 642 D C 2.172 178.412 176.300 -0.101 0.000 1.001 642 D CA 1.136 55.139 54.000 0.005 0.000 0.849 642 D CB -0.004 40.782 40.800 -0.024 0.000 0.939 642 D HN 0.138 nan 8.370 nan 0.000 0.449 643 K N 0.218 120.472 120.400 -0.243 0.000 2.116 643 K HA 0.042 4.362 4.320 -0.000 0.000 0.203 643 K C 2.219 178.408 176.600 -0.684 0.000 1.052 643 K CA 0.247 56.180 56.287 -0.590 0.000 0.952 643 K CB -0.384 31.517 32.500 -0.999 0.000 0.729 643 K HN 0.139 nan 8.250 nan 0.000 0.446 644 V N 1.760 121.393 119.914 -0.468 0.000 2.307 644 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 644 V C 2.483 178.351 176.094 -0.376 0.000 1.045 644 V CA 1.926 63.930 62.300 -0.493 0.000 1.024 644 V CB -0.831 30.664 31.823 -0.547 0.000 0.651 644 V HN 0.253 nan 8.190 nan 0.000 0.449 645 A N -0.139 122.664 122.820 -0.027 0.000 1.948 645 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 645 A C 2.473 180.150 177.584 0.155 0.000 1.177 645 A CA 2.438 54.605 52.037 0.216 0.000 0.636 645 A CB -0.743 18.407 19.000 0.250 0.000 0.815 645 A HN 0.530 nan 8.150 nan 0.000 0.449 646 S N -0.042 115.658 115.700 -0.001 0.000 2.368 646 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 646 S C 1.749 176.374 174.600 0.041 0.000 1.030 646 S CA 1.452 59.652 58.200 -0.000 0.000 0.999 646 S CB -0.361 62.791 63.200 -0.081 0.000 0.844 646 S HN 0.550 nan 8.310 nan 0.000 0.459 647 I N -0.376 120.178 120.570 -0.026 0.000 2.394 647 I HA -0.089 4.081 4.170 -0.000 0.000 0.251 647 I C 1.731 177.988 176.117 0.233 0.000 1.136 647 I CA 0.912 62.230 61.300 0.029 0.000 1.425 647 I CB -1.239 36.705 38.000 -0.092 0.000 1.079 647 I HN 0.400 nan 8.210 nan 0.000 0.425 648 W N 1.004 122.394 121.300 0.151 0.000 2.737 648 W HA 0.158 4.818 4.660 -0.000 0.000 0.262 648 W C 2.322 179.096 176.519 0.424 0.000 1.282 648 W CA 0.048 57.554 57.345 0.268 0.000 1.386 648 W CB -0.830 28.769 29.460 0.232 0.000 1.099 648 W HN 0.103 nan 8.180 nan 0.000 0.621 649 L N 0.439 121.959 121.223 0.494 0.000 2.270 649 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 649 L C 2.629 179.621 176.870 0.205 0.000 1.104 649 L CA 1.484 56.475 54.840 0.251 0.000 0.804 649 L CB -0.826 41.293 42.059 0.099 0.000 0.937 649 L HN -0.125 nan 8.230 nan 0.000 0.450 650 S N -0.445 115.374 115.700 0.199 0.000 2.383 650 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 650 S C 1.653 176.353 174.600 0.166 0.000 1.026 650 S CA 0.893 59.181 58.200 0.147 0.000 0.981 650 S CB -0.295 62.974 63.200 0.114 0.000 0.818 650 S HN 0.476 nan 8.310 nan 0.000 0.472 651 E N 0.007 120.338 120.200 0.218 0.000 2.427 651 E HA 0.095 4.445 4.350 -0.000 0.000 0.196 651 E C 1.381 178.079 176.600 0.163 0.000 1.028 651 E CA 0.214 56.720 56.400 0.177 0.000 0.864 651 E CB -0.243 29.576 29.700 0.198 0.000 0.813 651 E HN 0.616 nan 8.360 nan 0.000 0.514 652 F N 2.454 122.443 119.950 0.066 0.000 2.046 652 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 652 F C -0.892 174.898 175.800 -0.016 0.000 1.123 652 F CA 1.629 59.630 58.000 0.001 0.000 1.199 652 F CB -0.837 38.105 39.000 -0.096 0.000 0.972 652 F HN 0.007 nan 8.300 nan 0.000 0.474 653 P HA -0.139 nan 4.420 nan 0.000 0.218 653 P C 1.002 178.291 177.300 -0.018 0.000 1.149 653 P CA 1.836 64.991 63.100 0.092 0.000 0.817 653 P CB -0.108 31.665 31.700 0.121 0.000 0.785 654 D N -1.026 119.367 120.400 -0.011 0.000 2.183 654 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 654 D C 1.781 178.033 176.300 -0.080 0.000 0.969 654 D CA 0.866 54.848 54.000 -0.029 0.000 0.842 654 D CB -0.173 40.626 40.800 -0.001 0.000 0.957 654 D HN 0.117 nan 8.370 nan 0.000 0.484 655 L N 1.176 122.317 121.223 -0.137 0.000 2.240 655 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 655 L C 2.134 178.841 176.870 -0.272 0.000 1.106 655 L CA 1.213 55.936 54.840 -0.195 0.000 0.793 655 L CB -0.099 41.828 42.059 -0.221 0.000 0.927 655 L HN -0.104 nan 8.230 nan 0.000 0.446 656 E N -0.710 119.275 120.200 -0.358 0.000 2.150 656 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 656 E C 1.075 177.587 176.600 -0.148 0.000 0.985 656 E CA 1.174 57.390 56.400 -0.307 0.000 0.814 656 E CB 0.155 29.675 29.700 -0.299 0.000 0.752 656 E HN 0.485 nan 8.360 nan 0.000 0.466 657 D N 0.057 120.393 120.400 -0.107 0.000 2.347 657 D HA -0.041 4.599 4.640 -0.000 0.000 0.215 657 D C 1.142 177.406 176.300 -0.060 0.000 0.976 657 D CA 0.675 54.638 54.000 -0.062 0.000 0.884 657 D CB 0.136 40.912 40.800 -0.039 0.000 0.915 657 D HN 0.096 nan 8.370 nan 0.000 0.526 658 K N -0.328 120.025 120.400 -0.078 0.000 2.400 658 K HA 0.182 4.502 4.320 -0.000 0.000 0.194 658 K C 1.611 178.170 176.600 -0.068 0.000 1.033 658 K CA 0.095 56.342 56.287 -0.066 0.000 1.021 658 K CB 0.519 32.979 32.500 -0.068 0.000 0.808 658 K HN 0.122 nan 8.250 nan 0.000 0.505 659 L N 0.205 121.379 121.223 -0.082 0.000 2.298 659 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 659 L C 2.206 179.044 176.870 -0.053 0.000 1.084 659 L CA 0.517 55.312 54.840 -0.074 0.000 0.816 659 L CB -0.028 41.973 42.059 -0.098 0.000 0.967 659 L HN -0.048 nan 8.230 nan 0.000 0.460 660 K N 1.152 121.523 120.400 -0.048 0.000 2.057 660 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 660 K C 1.880 178.465 176.600 -0.024 0.000 1.049 660 K CA 1.644 57.913 56.287 -0.029 0.000 0.931 660 K CB -0.022 32.464 32.500 -0.023 0.000 0.714 660 K HN 0.068 nan 8.250 nan 0.000 0.440 661 K N -0.070 120.313 120.400 -0.028 0.000 2.365 661 K HA -0.073 4.247 4.320 -0.000 0.000 0.199 661 K C 0.380 176.967 176.600 -0.022 0.000 1.045 661 K CA 1.019 57.292 56.287 -0.022 0.000 0.962 661 K CB 0.020 32.506 32.500 -0.023 0.000 0.759 661 K HN 0.156 nan 8.250 nan 0.000 0.469 662 D N 1.226 121.609 120.400 -0.028 0.000 3.060 662 D HA 0.030 4.670 4.640 -0.000 0.000 0.245 662 D C -0.958 175.328 176.300 -0.023 0.000 1.274 662 D CA -0.090 53.894 54.000 -0.027 0.000 0.864 662 D CB -0.716 40.063 40.800 -0.034 0.000 1.073 662 D HN 0.005 nan 8.370 nan 0.000 0.473 663 N N 1.038 119.727 118.700 -0.017 0.000 2.696 663 N HA -0.230 4.510 4.740 -0.000 0.000 0.256 663 N C -0.973 174.530 175.510 -0.012 0.000 1.031 663 N CA 0.836 53.878 53.050 -0.012 0.000 0.730 663 N CB -0.732 37.749 38.487 -0.011 0.000 0.894 663 N HN 0.468 nan 8.380 nan 0.000 0.544 664 K N -0.708 119.684 120.400 -0.012 0.000 2.469 664 K HA 0.490 4.810 4.320 -0.000 0.000 0.254 664 K C 0.288 176.889 176.600 0.002 0.000 0.939 664 K CA -0.807 55.474 56.287 -0.010 0.000 0.812 664 K CB 1.732 34.217 32.500 -0.025 0.000 1.301 664 K HN 0.217 nan 8.250 nan 0.000 0.433 665 T N -0.795 113.769 114.554 0.017 0.000 2.813 665 T HA 0.127 4.477 4.350 -0.000 0.000 0.297 665 T C 1.712 176.441 174.700 0.047 0.000 1.036 665 T CA -0.654 61.469 62.100 0.038 0.000 1.044 665 T CB 0.348 69.254 68.868 0.065 0.000 0.993 665 T HN 0.371 nan 8.240 nan 0.000 0.535 666 I N 0.710 121.317 120.570 0.062 0.000 2.113 666 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 666 I C 2.173 178.364 176.117 0.122 0.000 1.064 666 I CA 2.063 63.406 61.300 0.072 0.000 1.320 666 I CB -1.458 36.579 38.000 0.061 0.000 1.028 666 I HN 0.831 nan 8.210 nan 0.000 0.406 667 Y N 1.849 122.170 120.300 0.033 0.000 2.163 667 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 667 Y C 2.589 178.540 175.900 0.084 0.000 1.136 667 Y CA 1.677 59.818 58.100 0.067 0.000 1.147 667 Y CB -0.408 38.075 38.460 0.038 0.000 0.987 667 Y HN 0.232 nan 8.280 nan 0.000 0.509 668 E N 0.088 120.247 120.200 -0.068 0.000 2.070 668 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 668 E C 2.352 178.856 176.600 -0.160 0.000 1.004 668 E CA 1.290 57.597 56.400 -0.156 0.000 0.805 668 E CB -0.395 29.284 29.700 -0.035 0.000 0.744 668 E HN 0.585 nan 8.360 nan 0.000 0.451 669 A N 0.795 123.568 122.820 -0.079 0.000 1.902 669 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 669 A C 1.949 179.484 177.584 -0.081 0.000 1.181 669 A CA 2.080 54.074 52.037 -0.072 0.000 0.623 669 A CB -0.739 18.240 19.000 -0.034 0.000 0.818 669 A HN 0.361 nan 8.150 nan 0.000 0.443 670 H N -0.694 118.291 119.070 -0.142 0.000 2.307 670 H HA -0.017 4.539 4.556 -0.000 0.000 0.303 670 H C 2.338 177.569 175.328 -0.161 0.000 1.073 670 H CA 1.918 57.904 56.048 -0.103 0.000 1.338 670 H CB -0.285 29.462 29.762 -0.027 0.000 1.389 670 H HN 0.361 nan 8.280 nan 0.000 0.503 671 S N -0.958 114.483 115.700 -0.431 0.000 2.442 671 S HA -0.132 4.338 4.470 -0.000 0.000 0.236 671 S C 1.920 176.354 174.600 -0.276 0.000 1.007 671 S CA 1.467 59.373 58.200 -0.490 0.000 0.965 671 S CB -0.190 62.489 63.200 -0.867 0.000 0.773 671 S HN 0.545 nan 8.310 nan 0.000 0.504 672 E N -0.465 119.597 120.200 -0.230 0.000 2.251 672 E HA 0.098 4.448 4.350 -0.000 0.000 0.194 672 E C 1.974 178.495 176.600 -0.132 0.000 0.964 672 E CA 0.498 56.811 56.400 -0.144 0.000 0.868 672 E CB -0.435 29.190 29.700 -0.125 0.000 0.828 672 E HN 0.469 nan 8.360 nan 0.000 0.481 673 C N 0.093 119.287 119.300 -0.176 0.000 2.448 673 C HA 0.173 4.633 4.460 -0.000 0.000 0.280 673 C C 2.227 177.185 174.990 -0.054 0.000 1.398 673 C CA 0.265 59.158 59.018 -0.209 0.000 1.774 673 C CB -1.064 26.450 27.740 -0.376 0.000 1.888 673 C HN 0.437 nan 8.230 nan 0.000 0.519 674 L N 0.050 121.246 121.223 -0.045 0.000 2.068 674 L HA -0.049 4.291 4.340 -0.000 0.000 0.204 674 L C 2.825 179.683 176.870 -0.019 0.000 1.076 674 L CA 1.909 56.767 54.840 0.030 0.000 0.753 674 L CB -0.802 41.204 42.059 -0.089 0.000 0.910 674 L HN 0.272 nan 8.230 nan 0.000 0.439 675 T N -0.991 113.556 114.554 -0.012 0.000 2.684 675 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 675 T C 1.750 176.392 174.700 -0.097 0.000 1.036 675 T CA 1.398 63.483 62.100 -0.026 0.000 1.148 675 T CB -0.203 68.715 68.868 0.084 0.000 0.863 675 T HN 0.285 nan 8.240 nan 0.000 0.436 676 E N 0.724 120.890 120.200 -0.057 0.000 2.038 676 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 676 E C 2.013 178.568 176.600 -0.075 0.000 1.000 676 E CA 1.220 57.577 56.400 -0.072 0.000 0.803 676 E CB -0.418 29.231 29.700 -0.084 0.000 0.750 676 E HN 0.519 nan 8.360 nan 0.000 0.448 677 F N 1.384 121.243 119.950 -0.152 0.000 2.065 677 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 677 F C 2.307 178.018 175.800 -0.148 0.000 1.112 677 F CA 1.623 59.553 58.000 -0.118 0.000 1.212 677 F CB -0.276 38.784 39.000 0.099 0.000 0.975 677 F HN 0.012 nan 8.300 nan 0.000 0.476 678 I N 0.842 121.351 120.570 -0.100 0.000 2.127 678 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 678 I C 2.364 178.358 176.117 -0.205 0.000 1.075 678 I CA 1.732 62.810 61.300 -0.370 0.000 1.334 678 I CB -1.507 35.803 38.000 -1.150 0.000 1.040 678 I HN 0.326 nan 8.210 nan 0.000 0.405 679 E N 0.099 120.183 120.200 -0.193 0.000 2.086 679 E HA -0.280 4.070 4.350 -0.000 0.000 0.200 679 E C 2.370 178.950 176.600 -0.034 0.000 1.012 679 E CA 1.409 57.772 56.400 -0.062 0.000 0.812 679 E CB -0.176 29.493 29.700 -0.052 0.000 0.743 679 E HN 0.343 nan 8.360 nan 0.000 0.453 680 R N 0.076 120.495 120.500 -0.135 0.000 2.088 680 R HA -0.179 4.161 4.340 -0.000 0.000 0.232 680 R C 2.333 178.619 176.300 -0.024 0.000 1.136 680 R CA 1.703 57.685 56.100 -0.196 0.000 0.926 680 R CB -0.512 29.472 30.300 -0.526 0.000 0.837 680 R HN 0.186 nan 8.270 nan 0.000 0.429 681 F N 1.373 121.204 119.950 -0.198 0.000 2.154 681 F HA -0.241 4.286 4.527 -0.000 0.000 0.301 681 F C 2.067 178.018 175.800 0.251 0.000 1.087 681 F CA 2.174 60.262 58.000 0.147 0.000 1.274 681 F CB -0.254 38.734 39.000 -0.020 0.000 1.009 681 F HN 0.055 nan 8.300 nan 0.000 0.485 682 T N -0.506 114.217 114.554 0.282 0.000 2.857 682 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 682 T C 2.115 176.876 174.700 0.102 0.000 1.048 682 T CA 1.311 63.530 62.100 0.199 0.000 1.139 682 T CB -0.538 68.478 68.868 0.245 0.000 0.874 682 T HN 0.145 nan 8.240 nan 0.000 0.455 683 V N 0.995 120.997 119.914 0.147 0.000 2.379 683 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 683 V C 1.992 178.281 176.094 0.325 0.000 1.044 683 V CA 1.271 63.695 62.300 0.207 0.000 1.036 683 V CB -0.695 31.243 31.823 0.192 0.000 0.664 683 V HN 0.411 nan 8.190 nan 0.000 0.453 684 F N 0.904 120.931 119.950 0.128 0.000 2.234 684 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 684 F C 2.628 178.432 175.800 0.007 0.000 1.087 684 F CA 1.547 59.625 58.000 0.129 0.000 1.340 684 F CB -0.377 38.718 39.000 0.158 0.000 1.031 684 F HN 0.099 nan 8.300 nan 0.000 0.500 685 S N -0.074 115.480 115.700 -0.242 0.000 2.419 685 S HA -0.236 4.234 4.470 -0.000 0.000 0.233 685 S C 1.920 176.344 174.600 -0.292 0.000 1.016 685 S CA 1.567 59.533 58.200 -0.390 0.000 0.974 685 S CB -0.695 62.311 63.200 -0.324 0.000 0.786 685 S HN 0.595 nan 8.310 nan 0.000 0.492 686 N N -0.122 118.439 118.700 -0.232 0.000 2.270 686 N HA 0.054 4.794 4.740 -0.000 0.000 0.181 686 N C 0.143 175.345 175.510 -0.513 0.000 1.016 686 N CA 0.935 53.755 53.050 -0.383 0.000 0.870 686 N CB -0.133 38.052 38.487 -0.502 0.000 0.979 686 N HN 0.389 nan 8.380 nan 0.000 0.431 687 F N 0.349 120.150 119.950 -0.249 0.000 2.986 687 F HA 0.444 4.971 4.527 -0.000 0.000 0.297 687 F C -0.072 175.535 175.800 -0.321 0.000 1.210 687 F CA -0.215 57.649 58.000 -0.226 0.000 1.346 687 F CB 0.121 39.025 39.000 -0.160 0.000 1.007 687 F HN -0.076 nan 8.300 nan 0.000 0.512 688 I N 0.183 120.622 120.570 -0.218 0.000 3.004 688 I HA 0.342 4.512 4.170 -0.000 0.000 0.305 688 I C -1.472 174.551 176.117 -0.157 0.000 1.312 688 I CA -0.777 60.383 61.300 -0.233 0.000 0.992 688 I CB 2.069 39.822 38.000 -0.412 0.000 1.282 688 I HN -0.078 nan 8.210 nan 0.000 0.449 689 N N 4.844 123.480 118.700 -0.107 0.000 2.569 689 N HA 0.666 5.406 4.740 -0.000 0.000 0.254 689 N C -0.412 175.063 175.510 -0.058 0.000 1.004 689 N CA -0.320 52.686 53.050 -0.073 0.000 0.904 689 N CB 1.815 40.274 38.487 -0.048 0.000 1.165 689 N HN 0.959 nan 8.380 nan 0.000 0.513 695 N N 1.199 119.875 118.700 -0.039 0.000 2.232 695 N HA 0.079 4.819 4.740 -0.000 0.000 0.240 695 N C 0.132 175.619 175.510 -0.039 0.000 1.307 695 N CA -0.519 52.507 53.050 -0.040 0.000 0.859 695 N CB 0.431 38.901 38.487 -0.027 0.000 1.260 695 N HN 0.291 nan 8.380 nan 0.000 0.501 696 N N 2.223 120.897 118.700 -0.042 0.000 2.423 696 N HA -0.031 4.709 4.740 -0.000 0.000 0.275 696 N C 0.594 176.078 175.510 -0.043 0.000 1.283 696 N CA 0.490 53.519 53.050 -0.036 0.000 0.932 696 N CB 0.611 39.083 38.487 -0.026 0.000 1.185 696 N HN 0.330 nan 8.380 nan 0.000 0.483 697 E N 2.180 122.360 120.200 -0.033 0.000 2.147 697 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 697 E C 1.194 177.773 176.600 -0.035 0.000 1.005 697 E CA 1.247 57.629 56.400 -0.030 0.000 0.810 697 E CB 0.167 29.853 29.700 -0.022 0.000 0.736 697 E HN 0.708 nan 8.360 nan 0.000 0.460 698 Q N 0.308 120.084 119.800 -0.040 0.000 2.079 698 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 698 Q C 2.331 178.290 176.000 -0.069 0.000 0.974 698 Q CA 0.733 56.500 55.803 -0.060 0.000 0.840 698 Q CB -0.001 28.700 28.738 -0.062 0.000 0.898 698 Q HN 0.192 nan 8.270 nan 0.000 0.430 699 L N 0.855 122.051 121.223 -0.045 0.000 2.083 699 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 699 L C 1.993 178.862 176.870 -0.002 0.000 1.083 699 L CA 1.353 56.180 54.840 -0.022 0.000 0.752 699 L CB -0.418 41.596 42.059 -0.074 0.000 0.899 699 L HN 0.274 nan 8.230 nan 0.000 0.433 700 I N -0.066 120.473 120.570 -0.052 0.000 2.264 700 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 700 I C 2.642 178.803 176.117 0.073 0.000 1.111 700 I CA 1.465 62.754 61.300 -0.019 0.000 1.382 700 I CB -1.993 35.989 38.000 -0.030 0.000 1.060 700 I HN 0.365 nan 8.210 nan 0.000 0.418 701 A N 0.817 123.652 122.820 0.026 0.000 1.898 701 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 701 A C 2.280 179.876 177.584 0.021 0.000 1.181 701 A CA 1.215 53.262 52.037 0.016 0.000 0.620 701 A CB -0.298 18.683 19.000 -0.031 0.000 0.819 701 A HN 0.229 nan 8.150 nan 0.000 0.442 702 K N -0.947 119.440 120.400 -0.023 0.000 2.097 702 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 702 K C 1.589 178.232 176.600 0.072 0.000 1.050 702 K CA 0.916 57.145 56.287 -0.097 0.000 0.938 702 K CB -0.638 31.646 32.500 -0.360 0.000 0.718 702 K HN 0.493 nan 8.250 nan 0.000 0.442 703 F N 1.470 121.421 119.950 0.001 0.000 2.134 703 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 703 F C 2.236 178.119 175.800 0.138 0.000 1.097 703 F CA 1.024 59.087 58.000 0.105 0.000 1.264 703 F CB -0.416 38.661 39.000 0.128 0.000 1.001 703 F HN -0.104 nan 8.300 nan 0.000 0.479 704 L N -0.697 120.683 121.223 0.261 0.000 2.109 704 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 704 L C 2.225 179.164 176.870 0.116 0.000 1.086 704 L CA 1.214 56.155 54.840 0.169 0.000 0.760 704 L CB -0.547 41.586 42.059 0.123 0.000 0.910 704 L HN 0.105 nan 8.230 nan 0.000 0.437 705 E N -0.458 119.806 120.200 0.106 0.000 2.110 705 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 705 E C 1.952 178.612 176.600 0.100 0.000 0.988 705 E CA 1.246 57.710 56.400 0.106 0.000 0.804 705 E CB -0.099 29.673 29.700 0.121 0.000 0.745 705 E HN 0.344 nan 8.360 nan 0.000 0.458 706 F N 1.240 121.136 119.950 -0.090 0.000 2.234 706 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 706 F C 1.831 177.529 175.800 -0.168 0.000 1.087 706 F CA 0.791 58.679 58.000 -0.185 0.000 1.340 706 F CB 0.102 38.893 39.000 -0.348 0.000 1.031 706 F HN -0.050 nan 8.300 nan 0.000 0.500 707 I N 0.677 121.205 120.570 -0.070 0.000 2.208 707 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 707 I C 1.870 177.914 176.117 -0.121 0.000 1.097 707 I CA 1.225 62.472 61.300 -0.090 0.000 1.363 707 I CB -1.619 36.424 38.000 0.072 0.000 1.051 707 I HN 0.208 nan 8.210 nan 0.000 0.413 708 N N 1.151 119.816 118.700 -0.059 0.000 2.166 708 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 708 N C 2.048 177.505 175.510 -0.089 0.000 1.019 708 N CA 0.996 54.023 53.050 -0.039 0.000 0.856 708 N CB -0.461 38.035 38.487 0.016 0.000 0.993 708 N HN 0.364 nan 8.380 nan 0.000 0.426 709 L N 0.582 121.716 121.223 -0.149 0.000 2.056 709 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 709 L C 2.088 178.772 176.870 -0.310 0.000 1.078 709 L CA 1.139 55.866 54.840 -0.188 0.000 0.749 709 L CB -0.817 41.104 42.059 -0.229 0.000 0.901 709 L HN 0.161 nan 8.230 nan 0.000 0.433 710 T N -1.142 113.123 114.554 -0.483 0.000 2.746 710 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 710 T C 1.901 176.411 174.700 -0.316 0.000 1.039 710 T CA 1.919 63.741 62.100 -0.463 0.000 1.142 710 T CB -0.403 68.143 68.868 -0.537 0.000 0.866 710 T HN 0.548 nan 8.240 nan 0.000 0.444 711 T N 1.144 115.548 114.554 -0.250 0.000 2.904 711 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 711 T C 2.257 176.787 174.700 -0.284 0.000 1.059 711 T CA 1.258 63.190 62.100 -0.279 0.000 1.137 711 T CB -0.559 68.271 68.868 -0.063 0.000 0.879 711 T HN 0.486 nan 8.240 nan 0.000 0.467 712 S N 2.037 117.629 115.700 -0.180 0.000 2.453 712 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 712 S C 2.178 176.691 174.600 -0.146 0.000 1.005 712 S CA 1.105 59.227 58.200 -0.130 0.000 0.949 712 S CB -1.223 61.933 63.200 -0.073 0.000 0.774 712 S HN 0.792 nan 8.310 nan 0.000 0.510 713 T N -2.696 111.745 114.554 -0.188 0.000 3.088 713 T HA 0.442 4.792 4.350 -0.000 0.000 0.259 713 T C 1.739 176.312 174.700 -0.211 0.000 1.122 713 T CA 0.967 62.966 62.100 -0.168 0.000 1.095 713 T CB -0.394 68.375 68.868 -0.165 0.000 0.930 713 T HN 1.098 nan 8.240 nan 0.000 0.508 714 G N 1.570 110.160 108.800 -0.348 0.000 2.234 714 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.235 714 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.235 714 G C 0.197 174.733 174.900 -0.608 0.000 0.997 714 G CA -0.060 44.755 45.100 -0.475 0.000 0.623 714 G HN 0.681 nan 8.290 nan 0.000 0.514 715 N N 1.213 119.675 118.700 -0.397 0.000 2.605 715 N HA 0.372 5.112 4.740 -0.000 0.000 0.282 715 N C 1.121 176.503 175.510 -0.214 0.000 1.206 715 N CA -0.317 52.594 53.050 -0.232 0.000 1.074 715 N CB -0.837 37.568 38.487 -0.138 0.000 1.434 715 N HN 0.344 nan 8.380 nan 0.000 0.506 716 F N 0.306 120.259 119.950 0.005 0.000 2.407 716 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 716 F C 2.139 177.962 175.800 0.038 0.000 1.097 716 F CA 0.474 58.484 58.000 0.016 0.000 1.422 716 F CB 0.259 39.268 39.000 0.015 0.000 1.067 716 F HN 0.445 nan 8.300 nan 0.000 0.539 717 E N 0.387 120.704 120.200 0.197 0.000 2.107 717 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 717 E C 2.086 178.775 176.600 0.149 0.000 0.982 717 E CA 0.602 57.092 56.400 0.150 0.000 0.809 717 E CB -0.042 29.726 29.700 0.112 0.000 0.756 717 E HN 0.301 nan 8.360 nan 0.000 0.459 718 L N 0.283 121.592 121.223 0.143 0.000 2.095 718 L HA 0.040 4.380 4.340 -0.000 0.000 0.204 718 L C 2.127 179.170 176.870 0.287 0.000 1.080 718 L CA 1.800 56.768 54.840 0.213 0.000 0.759 718 L CB -0.484 41.672 42.059 0.162 0.000 0.914 718 L HN 0.086 nan 8.230 nan 0.000 0.439 719 A N -1.235 121.691 122.820 0.177 0.000 1.908 719 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 719 A C 2.224 179.956 177.584 0.247 0.000 1.181 719 A CA 2.361 54.506 52.037 0.180 0.000 0.627 719 A CB -1.230 17.843 19.000 0.121 0.000 0.818 719 A HN 0.523 nan 8.150 nan 0.000 0.445 720 T N -0.678 114.005 114.554 0.214 0.000 2.821 720 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 720 T C 1.807 176.613 174.700 0.176 0.000 1.046 720 T CA 1.576 63.781 62.100 0.176 0.000 1.139 720 T CB -0.178 68.770 68.868 0.134 0.000 0.871 720 T HN 0.588 nan 8.240 nan 0.000 0.454 721 E N 0.342 120.657 120.200 0.191 0.000 2.150 721 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 721 E C 1.434 178.099 176.600 0.109 0.000 0.985 721 E CA 0.838 57.312 56.400 0.123 0.000 0.814 721 E CB -0.317 29.439 29.700 0.093 0.000 0.752 721 E HN 0.539 nan 8.360 nan 0.000 0.466 722 F N -0.513 119.553 119.950 0.193 0.000 2.416 722 F HA 0.091 4.618 4.527 -0.000 0.000 0.296 722 F C 1.707 177.679 175.800 0.286 0.000 1.099 722 F CA 0.475 58.646 58.000 0.285 0.000 1.427 722 F CB 0.122 39.306 39.000 0.306 0.000 1.079 722 F HN 0.014 nan 8.300 nan 0.000 0.536 723 L N -0.292 121.145 121.223 0.357 0.000 2.217 723 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 723 L C 1.727 178.693 176.870 0.161 0.000 1.107 723 L CA 0.707 55.693 54.840 0.243 0.000 0.783 723 L CB -0.485 41.685 42.059 0.184 0.000 0.919 723 L HN 0.084 nan 8.230 nan 0.000 0.442 724 N N -0.843 117.937 118.700 0.133 0.000 2.457 724 N HA -0.075 4.665 4.740 -0.000 0.000 0.180 724 N C 1.731 177.273 175.510 0.054 0.000 1.050 724 N CA 0.748 53.843 53.050 0.075 0.000 0.906 724 N CB 0.076 38.595 38.487 0.054 0.000 0.968 724 N HN 0.167 nan 8.380 nan 0.000 0.445 725 S N 0.213 115.960 115.700 0.078 0.000 2.527 725 S HA 0.168 4.638 4.470 -0.000 0.000 0.222 725 S C 0.866 175.463 174.600 -0.006 0.000 0.985 725 S CA 0.144 58.370 58.200 0.044 0.000 0.921 725 S CB 0.286 63.545 63.200 0.099 0.000 0.772 725 S HN 0.181 nan 8.310 nan 0.000 0.529 726 L N 1.548 122.782 121.223 0.018 0.000 2.334 726 L HA 0.488 4.828 4.340 -0.000 0.000 0.270 726 L C -2.644 174.224 176.870 -0.004 0.000 1.018 726 L CA -2.646 52.180 54.840 -0.023 0.000 0.811 726 L CB 0.197 42.263 42.059 0.012 0.000 1.271 726 L HN -0.177 nan 8.230 nan 0.000 0.443 727 P HA 0.062 nan 4.420 nan 0.000 0.271 727 P C -0.056 177.248 177.300 0.007 0.000 1.216 727 P CA -0.370 62.727 63.100 -0.006 0.000 0.771 727 P CB 0.774 32.466 31.700 -0.014 0.000 0.864 728 S N 0.157 115.863 115.700 0.011 0.000 2.859 728 S HA 0.038 4.508 4.470 -0.000 0.000 0.245 728 S C 0.524 175.131 174.600 0.012 0.000 1.008 728 S CA -0.040 58.169 58.200 0.016 0.000 1.089 728 S CB -0.702 62.509 63.200 0.017 0.000 0.798 728 S HN 0.287 nan 8.310 nan 0.000 0.477 729 D N 1.671 122.076 120.400 0.008 0.000 2.262 729 D HA 0.000 4.640 4.640 -0.000 0.000 0.212 729 D C 0.706 177.010 176.300 0.008 0.000 0.964 729 D CA 0.246 54.249 54.000 0.005 0.000 0.875 729 D CB -0.384 40.417 40.800 0.001 0.000 0.996 729 D HN 0.578 nan 8.370 nan 0.000 0.497 730 N N 1.978 120.684 118.700 0.010 0.000 2.458 730 N HA -0.069 4.671 4.740 -0.000 0.000 0.258 730 N C 1.172 176.692 175.510 0.017 0.000 1.219 730 N CA 0.091 53.148 53.050 0.013 0.000 0.902 730 N CB 1.415 39.911 38.487 0.016 0.000 1.076 730 N HN 0.124 nan 8.380 nan 0.000 0.455 731 E N 2.917 123.126 120.200 0.014 0.000 2.106 731 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 731 E C 0.885 177.497 176.600 0.020 0.000 0.984 731 E CA 1.173 57.582 56.400 0.015 0.000 0.806 731 E CB -0.075 29.631 29.700 0.011 0.000 0.750 731 E HN 0.691 nan 8.360 nan 0.000 0.458 732 E N 0.920 121.134 120.200 0.024 0.000 2.072 732 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 732 E C 2.290 178.915 176.600 0.041 0.000 0.982 732 E CA 1.063 57.482 56.400 0.031 0.000 0.803 732 E CB 0.087 29.806 29.700 0.032 0.000 0.755 732 E HN 0.098 nan 8.360 nan 0.000 0.453 733 V N 1.982 121.922 119.914 0.045 0.000 2.343 733 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 733 V C 2.406 178.530 176.094 0.050 0.000 1.051 733 V CA 1.736 64.070 62.300 0.057 0.000 1.036 733 V CB -0.425 31.430 31.823 0.054 0.000 0.654 733 V HN 0.217 nan 8.190 nan 0.000 0.451 734 K N -0.124 120.297 120.400 0.036 0.000 2.057 734 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 734 K C 2.097 178.715 176.600 0.029 0.000 1.049 734 K CA 2.073 58.378 56.287 0.030 0.000 0.931 734 K CB -0.252 32.261 32.500 0.021 0.000 0.714 734 K HN 0.545 nan 8.250 nan 0.000 0.440 735 T N 1.246 115.817 114.554 0.029 0.000 2.857 735 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 735 T C 1.516 176.236 174.700 0.033 0.000 1.048 735 T CA 0.741 62.857 62.100 0.026 0.000 1.139 735 T CB -0.012 68.870 68.868 0.022 0.000 0.874 735 T HN 0.245 nan 8.240 nan 0.000 0.455 736 E N 1.403 121.630 120.200 0.046 0.000 2.150 736 E HA -0.025 4.324 4.350 -0.000 0.000 0.193 736 E C 2.168 178.807 176.600 0.066 0.000 0.985 736 E CA 0.767 57.204 56.400 0.061 0.000 0.814 736 E CB -0.065 29.681 29.700 0.076 0.000 0.752 736 E HN 0.471 nan 8.360 nan 0.000 0.466 737 K N 0.378 120.813 120.400 0.059 0.000 2.057 737 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 737 K C 2.132 178.751 176.600 0.031 0.000 1.050 737 K CA 1.107 57.426 56.287 0.054 0.000 0.935 737 K CB -0.063 32.467 32.500 0.049 0.000 0.715 737 K HN 0.011 nan 8.250 nan 0.000 0.439 738 A N 1.396 124.229 122.820 0.021 0.000 1.873 738 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 738 A C 2.096 179.675 177.584 -0.009 0.000 1.186 738 A CA 1.304 53.344 52.037 0.004 0.000 0.616 738 A CB -0.467 18.536 19.000 0.004 0.000 0.823 738 A HN 0.200 nan 8.150 nan 0.000 0.442 739 R N -0.427 120.075 120.500 0.004 0.000 2.091 739 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 739 R C 1.948 178.228 176.300 -0.034 0.000 1.136 739 R CA 1.810 57.908 56.100 -0.003 0.000 0.959 739 R CB -0.376 29.940 30.300 0.027 0.000 0.856 739 R HN 0.342 nan 8.270 nan 0.000 0.437 740 V N 1.095 121.005 119.914 -0.006 0.000 2.427 740 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 740 V C 2.205 178.202 176.094 -0.162 0.000 1.051 740 V CA 1.286 63.558 62.300 -0.048 0.000 1.048 740 V CB -0.374 31.510 31.823 0.102 0.000 0.666 740 V HN 0.302 nan 8.190 nan 0.000 0.456 741 L N -0.256 120.918 121.223 -0.082 0.000 2.017 741 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 741 L C 2.100 178.897 176.870 -0.121 0.000 1.073 741 L CA 2.071 56.862 54.840 -0.082 0.000 0.745 741 L CB -0.363 41.674 42.059 -0.036 0.000 0.894 741 L HN 0.196 nan 8.230 nan 0.000 0.432 742 I N -0.693 119.810 120.570 -0.112 0.000 2.439 742 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 742 I C 2.502 178.514 176.117 -0.174 0.000 1.139 742 I CA 1.117 62.350 61.300 -0.110 0.000 1.438 742 I CB -0.741 37.217 38.000 -0.069 0.000 1.085 742 I HN 0.273 nan 8.210 nan 0.000 0.427 743 A N 0.500 123.156 122.820 -0.273 0.000 1.858 743 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 743 A C 2.539 179.774 177.584 -0.580 0.000 1.190 743 A CA 2.442 54.219 52.037 -0.433 0.000 0.617 743 A CB -1.149 17.482 19.000 -0.615 0.000 0.827 743 A HN 0.487 nan 8.150 nan 0.000 0.443 744 S N -0.183 115.074 115.700 -0.739 0.000 2.343 744 S HA 0.189 4.659 4.470 -0.000 0.000 0.219 744 S C 1.430 175.909 174.600 -0.201 0.000 1.033 744 S CA 0.814 58.715 58.200 -0.498 0.000 1.014 744 S CB -1.363 61.637 63.200 -0.334 0.000 0.915 744 S HN 0.849 nan 8.310 nan 0.000 0.435 745 G N 0.000 108.708 108.800 -0.154 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 45.050 45.100 -0.083 0.000 0.502 745 G HN 0.000 nan 8.290 nan 0.000 0.925