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 1f9w_1_B DATA FIRST_RESID 385 DATA SEQUENCE GNIRVYCRIR PALKNLEXXD TSLINVNEFD DNSGVQSMEV TXXXXXXXVH DATA SEQUENCE EFKFDKIFDQ QDTNVDVFKE VGQLVQSSLD GYNVCIFAYG QTGSGKTFTM DATA SEQUENCE LNPGDGIIPS TISHIFNWIN KLKTKGWDYK VNCEFIEIYN ENIVDLLRXX DATA SEQUENCE XXXXXXXXXX LKHEIRHDQE TKTTTITNVT SCKLESEEMV EIILKKANKL DATA SEQUENCE RSTXXXXXXX HSSRSHSIFI IHLSGSNAKT GAHSYGTLNL VDLAGSARXX DATA SEQUENCE XXXXXXXXLR ETQNINKSLS CLGDVIHALG QPDSTKRHIP FRNSKLTYLL DATA SEQUENCE QYSLTGDSKT LMFVNISPSS SHINETLNSL RFASKVNS 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 385 G HA2 0.000 nan 3.960 nan 0.000 0.244 385 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 385 G C 0.000 174.958 174.900 0.097 0.000 0.946 385 G CA 0.000 45.174 45.100 0.123 0.000 0.502 386 N N 0.845 119.603 118.700 0.096 0.000 2.529 386 N HA 0.500 5.240 4.740 0.000 0.000 0.278 386 N C -0.104 175.441 175.510 0.058 0.000 1.146 386 N CA 0.171 53.259 53.050 0.062 0.000 0.980 386 N CB 1.485 40.003 38.487 0.052 0.000 1.124 386 N HN 0.209 nan 8.380 nan 0.000 0.458 387 I N 1.978 122.565 120.570 0.027 0.000 2.493 387 I HA 0.429 4.600 4.170 0.000 0.000 0.298 387 I C 0.056 176.144 176.117 -0.048 0.000 0.998 387 I CA -0.700 60.607 61.300 0.012 0.000 1.137 387 I CB 1.538 39.539 38.000 0.003 0.000 1.310 387 I HN 0.168 nan 8.210 nan 0.000 0.445 388 R N 3.579 124.015 120.500 -0.107 0.000 2.725 388 R HA 0.782 5.123 4.340 0.000 0.000 0.277 388 R C -1.664 174.351 176.300 -0.474 0.000 0.987 388 R CA -0.741 55.182 56.100 -0.294 0.000 0.901 388 R CB 2.440 32.548 30.300 -0.320 0.000 1.207 388 R HN 0.349 nan 8.270 nan 0.000 0.463 389 V N 3.308 122.875 119.914 -0.578 0.000 2.577 389 V HA 0.536 4.656 4.120 0.000 0.000 0.303 389 V C -1.391 174.411 176.094 -0.487 0.000 1.042 389 V CA -0.878 61.176 62.300 -0.411 0.000 0.872 389 V CB 1.518 33.325 31.823 -0.026 0.000 0.998 389 V HN 0.605 nan 8.190 nan 0.000 0.423 390 Y N 2.280 122.476 120.300 -0.174 0.000 2.446 390 Y HA 0.678 5.228 4.550 0.000 0.000 0.345 390 Y C 0.401 176.064 175.900 -0.394 0.000 0.984 390 Y CA -0.755 57.146 58.100 -0.332 0.000 1.058 390 Y CB 1.557 39.624 38.460 -0.656 0.000 1.220 390 Y HN 0.739 nan 8.280 nan 0.000 0.455 391 C N 2.729 121.700 119.300 -0.548 0.000 2.347 391 C HA 0.845 5.305 4.460 0.000 0.000 0.366 391 C C -0.099 174.814 174.990 -0.128 0.000 1.241 391 C CA -0.492 58.092 59.018 -0.723 0.000 2.360 391 C CB 0.781 27.813 27.740 -1.179 0.000 2.290 391 C HN 1.012 nan 8.230 nan 0.000 0.587 392 R N 2.941 123.433 120.500 -0.013 0.000 3.009 392 R HA 0.526 4.867 4.340 0.000 0.000 0.278 392 R C -1.684 174.660 176.300 0.073 0.000 1.515 392 R CA -0.276 55.935 56.100 0.186 0.000 1.055 392 R CB -0.192 30.335 30.300 0.379 0.000 1.345 392 R HN 0.643 nan 8.270 nan 0.000 0.421 393 I N 3.603 124.207 120.570 0.056 0.000 2.764 393 I HA 0.484 4.654 4.170 0.000 0.000 0.294 393 I C 0.556 176.674 176.117 0.001 0.000 1.045 393 I CA -0.229 61.080 61.300 0.015 0.000 1.340 393 I CB 0.603 38.616 38.000 0.021 0.000 1.436 393 I HN 0.577 nan 8.210 nan 0.000 0.567 394 R N 5.030 125.505 120.500 -0.041 0.000 2.867 394 R HA 0.642 4.982 4.340 0.000 0.000 0.268 394 R C -3.231 173.021 176.300 -0.080 0.000 1.014 394 R CA -2.037 54.002 56.100 -0.100 0.000 0.946 394 R CB 1.298 31.497 30.300 -0.168 0.000 1.208 394 R HN 0.240 nan 8.270 nan 0.000 0.477 395 P HA 0.165 nan 4.420 nan 0.000 0.275 395 P C -0.107 177.156 177.300 -0.062 0.000 1.228 395 P CA -0.168 62.890 63.100 -0.070 0.000 0.786 395 P CB 0.794 32.446 31.700 -0.079 0.000 0.927 396 A N 3.336 126.134 122.820 -0.036 0.000 2.454 396 A HA 0.314 4.635 4.320 0.000 0.000 0.256 396 A C 0.342 177.907 177.584 -0.032 0.000 1.132 396 A CA 0.497 52.519 52.037 -0.026 0.000 0.810 396 A CB -0.583 18.405 19.000 -0.020 0.000 1.083 396 A HN 0.581 nan 8.150 nan 0.000 0.516 397 L N -2.743 118.467 121.223 -0.021 0.000 2.357 397 L HA 0.474 4.814 4.340 0.000 0.000 0.244 397 L C 0.938 177.800 176.870 -0.014 0.000 1.115 397 L CA -0.554 54.274 54.840 -0.020 0.000 0.919 397 L CB 1.749 43.799 42.059 -0.015 0.000 1.532 397 L HN 0.877 nan 8.230 nan 0.000 0.416 398 K N -0.931 119.462 120.400 -0.011 0.000 2.314 398 K HA 0.082 4.403 4.320 0.000 0.000 0.198 398 K C 0.885 177.482 176.600 -0.005 0.000 1.045 398 K CA 1.173 57.455 56.287 -0.008 0.000 0.988 398 K CB -0.123 32.373 32.500 -0.007 0.000 0.783 398 K HN 0.564 nan 8.250 nan 0.000 0.484 399 N N 0.135 118.835 118.700 -0.000 0.000 2.135 399 N HA 0.036 4.776 4.740 0.000 0.000 0.186 399 N C 0.819 176.330 175.510 0.002 0.000 1.027 399 N CA 1.091 54.144 53.050 0.004 0.000 0.849 399 N CB 0.065 38.559 38.487 0.012 0.000 1.002 399 N HN 0.138 nan 8.380 nan 0.000 0.425 400 L N -1.442 119.782 121.223 0.002 0.000 3.146 400 L HA 0.295 4.636 4.340 0.000 0.000 0.229 400 L C -0.781 176.065 176.870 -0.039 0.000 2.007 400 L CA -0.840 53.989 54.840 -0.018 0.000 2.100 400 L CB 0.762 42.815 42.059 -0.009 0.000 2.137 400 L HN -0.046 nan 8.230 nan 0.000 0.564 405 T N 0.108 114.657 114.554 -0.009 0.000 1.873 405 T HA -0.196 4.154 4.350 0.000 0.000 0.602 405 T C 0.212 174.916 174.700 0.006 0.000 0.910 405 T CA 1.109 63.209 62.100 0.000 0.000 2.776 405 T CB -1.422 67.449 68.868 0.005 0.000 1.680 405 T HN 0.525 nan 8.240 nan 0.000 0.455 406 S N 0.050 115.760 115.700 0.015 0.000 2.590 406 S HA 0.521 4.991 4.470 0.000 0.000 0.286 406 S C 0.107 174.729 174.600 0.036 0.000 1.147 406 S CA -0.619 57.596 58.200 0.025 0.000 0.963 406 S CB 1.115 64.331 63.200 0.026 0.000 1.124 406 S HN 0.730 nan 8.310 nan 0.000 0.458 407 L N 2.584 123.835 121.223 0.047 0.000 2.664 407 L HA 0.477 4.817 4.340 0.000 0.000 0.233 407 L C 0.279 177.199 176.870 0.083 0.000 1.113 407 L CA 0.267 55.144 54.840 0.062 0.000 0.896 407 L CB -0.356 41.744 42.059 0.067 0.000 1.163 407 L HN 0.543 nan 8.230 nan 0.000 0.497 408 I N 1.538 122.154 120.570 0.078 0.000 2.532 408 I HA -0.040 4.130 4.170 0.000 0.000 0.302 408 I C 0.514 176.685 176.117 0.091 0.000 1.176 408 I CA 0.305 61.660 61.300 0.091 0.000 1.975 408 I CB -1.183 36.857 38.000 0.065 0.000 1.536 408 I HN 0.124 nan 8.210 nan 0.000 0.919 409 N N 4.134 122.895 118.700 0.102 0.000 2.399 409 N HA 0.086 4.826 4.740 0.000 0.000 0.259 409 N C -0.600 174.974 175.510 0.106 0.000 1.160 409 N CA 0.008 53.112 53.050 0.090 0.000 0.946 409 N CB 0.653 39.187 38.487 0.079 0.000 1.156 409 N HN 0.182 nan 8.380 nan 0.000 0.489 410 V N 4.461 124.433 119.914 0.096 0.000 2.356 410 V HA 0.138 4.258 4.120 0.000 0.000 0.258 410 V C 0.347 176.500 176.094 0.099 0.000 1.065 410 V CA -0.803 61.561 62.300 0.107 0.000 0.935 410 V CB -0.142 31.741 31.823 0.099 0.000 1.061 410 V HN 0.641 nan 8.190 nan 0.000 0.484 411 N N 3.627 122.386 118.700 0.099 0.000 2.415 411 N HA 0.077 4.817 4.740 0.000 0.000 0.248 411 N C 0.367 175.932 175.510 0.091 0.000 1.271 411 N CA -0.150 52.947 53.050 0.078 0.000 0.913 411 N CB 0.533 39.056 38.487 0.059 0.000 1.129 411 N HN 0.546 nan 8.380 nan 0.000 0.444 412 E N 0.590 120.840 120.200 0.084 0.000 2.384 412 E HA -0.045 4.305 4.350 0.000 0.000 0.266 412 E C -0.273 176.410 176.600 0.139 0.000 1.012 412 E CA -0.118 56.352 56.400 0.118 0.000 0.901 412 E CB 0.321 30.080 29.700 0.098 0.000 0.967 412 E HN 0.329 nan 8.360 nan 0.000 0.435 413 F N 3.424 123.402 119.950 0.047 0.000 2.571 413 F HA -0.110 4.417 4.527 0.000 0.000 0.390 413 F C 0.870 176.692 175.800 0.038 0.000 1.043 413 F CA 0.406 58.433 58.000 0.045 0.000 1.164 413 F CB 0.259 39.288 39.000 0.050 0.000 1.049 413 F HN 0.225 nan 8.300 nan 0.000 0.552 414 D N 6.958 127.136 120.400 -0.370 0.000 2.563 414 D HA -0.026 4.614 4.640 0.000 0.000 0.222 414 D C 0.486 176.624 176.300 -0.270 0.000 1.145 414 D CA -0.115 53.760 54.000 -0.208 0.000 1.001 414 D CB 0.130 40.829 40.800 -0.169 0.000 1.049 414 D HN 0.655 nan 8.370 nan 0.000 0.515 415 D N 1.181 121.631 120.400 0.084 0.000 2.417 415 D HA -0.157 4.483 4.640 0.000 0.000 0.240 415 D C 0.722 177.093 176.300 0.117 0.000 1.062 415 D CA 0.362 54.550 54.000 0.312 0.000 0.959 415 D CB -0.078 41.040 40.800 0.530 0.000 0.877 415 D HN 0.466 nan 8.370 nan 0.000 0.528 416 N N 0.284 118.997 118.700 0.022 0.000 2.335 416 N HA -0.099 4.641 4.740 0.000 0.000 0.197 416 N C 1.622 177.121 175.510 -0.017 0.000 1.045 416 N CA 0.861 53.919 53.050 0.013 0.000 0.928 416 N CB 0.106 38.594 38.487 0.002 0.000 1.118 416 N HN 0.089 nan 8.380 nan 0.000 0.471 417 S N 0.181 115.847 115.700 -0.055 0.000 2.528 417 S HA 0.015 4.486 4.470 0.000 0.000 0.244 417 S C 1.650 176.198 174.600 -0.087 0.000 0.982 417 S CA 0.925 59.083 58.200 -0.069 0.000 0.953 417 S CB -0.420 62.727 63.200 -0.088 0.000 0.754 417 S HN 0.625 nan 8.310 nan 0.000 0.529 418 G N 0.519 109.256 108.800 -0.105 0.000 2.257 418 G HA2 -0.378 3.582 3.960 0.000 0.000 0.267 418 G HA3 -0.378 3.582 3.960 0.000 0.000 0.267 418 G C 0.596 175.336 174.900 -0.268 0.000 0.984 418 G CA 0.909 45.956 45.100 -0.090 0.000 0.626 418 G HN 1.447 nan 8.290 nan 0.000 0.540 419 V N -2.741 116.985 119.914 -0.314 0.000 4.308 419 V HA 0.789 4.909 4.120 0.000 0.000 0.265 419 V C 0.464 176.235 176.094 -0.538 0.000 0.981 419 V CA 1.152 63.267 62.300 -0.308 0.000 0.740 419 V CB 1.012 32.721 31.823 -0.189 0.000 1.144 419 V HN 1.267 nan 8.190 nan 0.000 0.363 420 Q N -0.627 119.009 119.800 -0.274 0.000 3.256 420 Q HA 0.233 4.573 4.340 0.000 0.000 0.182 420 Q C -0.850 175.159 176.000 0.014 0.000 0.867 420 Q CA -0.014 55.684 55.803 -0.174 0.000 1.337 420 Q CB 0.308 28.995 28.738 -0.085 0.000 1.538 420 Q HN 0.971 nan 8.270 nan 0.000 0.646 421 S N 2.799 118.504 115.700 0.007 0.000 2.632 421 S HA 0.790 5.260 4.470 0.000 0.000 0.254 421 S C 0.098 174.788 174.600 0.149 0.000 1.291 421 S CA 0.368 58.608 58.200 0.066 0.000 0.974 421 S CB 0.481 63.689 63.200 0.014 0.000 1.016 421 S HN 0.742 nan 8.310 nan 0.000 0.579 422 M N -0.513 119.197 119.600 0.182 0.000 2.635 422 M HA 0.434 4.914 4.480 0.000 0.000 0.283 422 M C -2.532 173.927 176.300 0.265 0.000 1.014 422 M CA -0.638 54.797 55.300 0.225 0.000 0.850 422 M CB 1.130 33.903 32.600 0.289 0.000 1.798 422 M HN 0.466 nan 8.290 nan 0.000 0.552 423 E N 2.079 122.406 120.200 0.211 0.000 2.248 423 E HA 0.778 5.128 4.350 0.000 0.000 0.267 423 E C -1.190 175.554 176.600 0.240 0.000 0.877 423 E CA -1.164 55.359 56.400 0.206 0.000 0.759 423 E CB 3.062 32.817 29.700 0.091 0.000 1.182 423 E HN 0.502 nan 8.360 nan 0.000 0.418 424 V N 1.840 121.956 119.914 0.336 0.000 2.732 424 V HA 0.669 4.789 4.120 0.000 0.000 0.310 424 V C -0.065 176.173 176.094 0.239 0.000 1.053 424 V CA -0.457 62.017 62.300 0.290 0.000 0.957 424 V CB 1.903 33.940 31.823 0.357 0.000 1.018 424 V HN 0.875 nan 8.190 nan 0.000 0.452 434 H N 2.590 121.656 119.070 -0.007 0.000 2.463 434 H HA 0.626 5.182 4.556 0.000 0.000 0.332 434 H C -0.222 174.863 175.328 -0.404 0.000 1.127 434 H CA -0.244 55.698 56.048 -0.177 0.000 1.238 434 H CB 1.843 31.603 29.762 -0.003 0.000 1.478 434 H HN 0.617 nan 8.280 nan 0.000 0.499 435 E N 2.522 122.350 120.200 -0.621 0.000 2.191 435 E HA 0.383 4.734 4.350 0.000 0.000 0.274 435 E C -1.317 174.637 176.600 -1.078 0.000 0.948 435 E CA -0.640 55.413 56.400 -0.577 0.000 0.802 435 E CB 1.219 30.739 29.700 -0.301 0.000 1.137 435 E HN 0.373 nan 8.360 nan 0.000 0.397 436 F N 1.053 121.018 119.950 0.025 0.000 2.654 436 F HA 0.334 4.861 4.527 0.000 0.000 0.308 436 F C -0.416 175.322 175.800 -0.104 0.000 1.108 436 F CA -0.948 57.005 58.000 -0.078 0.000 0.957 436 F CB 1.551 40.591 39.000 0.067 0.000 1.309 436 F HN 0.263 nan 8.300 nan 0.000 0.446 437 K N 1.565 121.866 120.400 -0.164 0.000 2.987 437 K HA 0.398 4.718 4.320 0.000 0.000 0.224 437 K C -1.559 174.915 176.600 -0.211 0.000 1.209 437 K CA -0.352 55.877 56.287 -0.095 0.000 0.971 437 K CB 0.130 32.576 32.500 -0.091 0.000 1.252 437 K HN 0.423 nan 8.250 nan 0.000 0.580 438 F N 1.246 121.199 119.950 0.005 0.000 2.290 438 F HA 0.004 4.531 4.527 0.000 0.000 0.282 438 F C 1.613 177.364 175.800 -0.082 0.000 1.251 438 F CA 0.039 58.008 58.000 -0.052 0.000 1.269 438 F CB 0.266 39.235 39.000 -0.052 0.000 1.455 438 F HN 0.398 nan 8.300 nan 0.000 0.501 439 D N 0.172 120.616 120.400 0.074 0.000 2.325 439 D HA 0.081 4.721 4.640 0.000 0.000 0.225 439 D C -0.366 176.131 176.300 0.327 0.000 1.096 439 D CA 0.519 54.553 54.000 0.057 0.000 0.844 439 D CB 0.134 40.831 40.800 -0.172 0.000 0.925 439 D HN 0.337 nan 8.370 nan 0.000 0.513 440 K N 0.439 121.019 120.400 0.301 0.000 3.221 440 K HA 0.011 4.331 4.320 0.000 0.000 0.405 440 K C -2.053 174.461 176.600 -0.143 0.000 1.279 440 K CA -0.308 56.137 56.287 0.263 0.000 1.004 440 K CB -0.219 32.411 32.500 0.218 0.000 1.209 440 K HN -0.140 nan 8.250 nan 0.000 0.438 441 I N 3.651 124.134 120.570 -0.144 0.000 2.607 441 I HA 0.546 4.716 4.170 0.000 0.000 0.305 441 I C -0.613 175.310 176.117 -0.323 0.000 0.995 441 I CA -1.058 60.089 61.300 -0.256 0.000 1.148 441 I CB 1.034 39.029 38.000 -0.007 0.000 1.323 441 I HN 0.381 nan 8.210 nan 0.000 0.461 442 F N 2.408 122.409 119.950 0.086 0.000 2.500 442 F HA 0.339 4.866 4.527 0.000 0.000 0.349 442 F C 0.167 175.990 175.800 0.039 0.000 1.127 442 F CA -1.080 56.961 58.000 0.068 0.000 0.998 442 F CB 0.770 39.826 39.000 0.093 0.000 1.237 442 F HN 0.327 nan 8.300 nan 0.000 0.439 443 D N 2.088 122.616 120.400 0.215 0.000 2.383 443 D HA 0.058 4.698 4.640 0.000 0.000 0.248 443 D C 1.312 177.663 176.300 0.085 0.000 1.170 443 D CA -0.079 53.991 54.000 0.116 0.000 0.977 443 D CB 1.239 42.094 40.800 0.092 0.000 1.120 443 D HN 0.694 nan 8.370 nan 0.000 0.481 444 Q N 1.132 120.954 119.800 0.038 0.000 2.325 444 Q HA -0.304 4.036 4.340 0.000 0.000 0.211 444 Q C 1.338 177.336 176.000 -0.003 0.000 0.988 444 Q CA 1.623 57.425 55.803 -0.002 0.000 0.887 444 Q CB -0.444 28.281 28.738 -0.021 0.000 0.915 444 Q HN 0.504 nan 8.270 nan 0.000 0.440 445 Q N 1.507 121.319 119.800 0.020 0.000 2.084 445 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 445 Q C 0.205 176.209 176.000 0.006 0.000 0.978 445 Q CA 1.173 56.984 55.803 0.014 0.000 0.844 445 Q CB -0.162 28.593 28.738 0.028 0.000 0.898 445 Q HN 0.355 nan 8.270 nan 0.000 0.426 446 D N 1.667 122.080 120.400 0.022 0.000 2.455 446 D HA 0.017 4.658 4.640 0.000 0.000 0.241 446 D C 0.263 176.524 176.300 -0.065 0.000 1.138 446 D CA 0.603 54.587 54.000 -0.028 0.000 0.877 446 D CB 1.067 41.855 40.800 -0.020 0.000 1.187 446 D HN 0.232 nan 8.370 nan 0.000 0.451 447 T N 0.112 114.613 114.554 -0.088 0.000 2.910 447 T HA 0.144 4.494 4.350 0.000 0.000 0.279 447 T C 1.222 175.864 174.700 -0.097 0.000 0.989 447 T CA -0.565 61.504 62.100 -0.052 0.000 0.968 447 T CB 1.014 69.864 68.868 -0.031 0.000 1.135 447 T HN 0.027 nan 8.240 nan 0.000 0.562 448 N N -0.025 118.656 118.700 -0.031 0.000 2.120 448 N HA -0.082 4.658 4.740 0.000 0.000 0.188 448 N C 1.915 177.362 175.510 -0.106 0.000 1.024 448 N CA 1.186 54.187 53.050 -0.082 0.000 0.852 448 N CB -1.000 37.419 38.487 -0.113 0.000 1.003 448 N HN 0.453 nan 8.380 nan 0.000 0.424 449 V N 1.410 121.267 119.914 -0.094 0.000 2.332 449 V HA -0.218 3.902 4.120 0.000 0.000 0.248 449 V C 1.765 177.814 176.094 -0.075 0.000 1.055 449 V CA 1.642 63.903 62.300 -0.066 0.000 1.038 449 V CB -0.456 31.325 31.823 -0.070 0.000 0.651 449 V HN 0.270 nan 8.190 nan 0.000 0.450 450 D N -0.023 120.287 120.400 -0.150 0.000 2.084 450 D HA -0.133 4.507 4.640 0.000 0.000 0.194 450 D C 2.249 178.315 176.300 -0.389 0.000 0.990 450 D CA 1.432 55.295 54.000 -0.228 0.000 0.826 450 D CB -0.301 40.351 40.800 -0.247 0.000 0.971 450 D HN 0.286 nan 8.370 nan 0.000 0.453 451 V N 0.864 120.448 119.914 -0.550 0.000 2.287 451 V HA -0.255 3.865 4.120 0.000 0.000 0.248 451 V C 2.230 178.176 176.094 -0.247 0.000 1.053 451 V CA 1.492 63.374 62.300 -0.698 0.000 1.027 451 V CB -0.520 30.998 31.823 -0.509 0.000 0.646 451 V HN 0.138 nan 8.190 nan 0.000 0.447 452 F N 0.643 120.440 119.950 -0.255 0.000 2.325 452 F HA -0.084 4.444 4.527 0.000 0.000 0.299 452 F C 2.237 177.933 175.800 -0.172 0.000 1.090 452 F CA 1.465 59.358 58.000 -0.179 0.000 1.392 452 F CB -0.163 38.723 39.000 -0.189 0.000 1.053 452 F HN 0.012 nan 8.300 nan 0.000 0.521 453 K N 0.031 120.354 120.400 -0.130 0.000 2.280 453 K HA -0.159 4.162 4.320 0.000 0.000 0.202 453 K C 2.054 178.508 176.600 -0.243 0.000 1.047 453 K CA 1.079 57.264 56.287 -0.170 0.000 0.942 453 K CB -0.072 32.374 32.500 -0.089 0.000 0.739 453 K HN 0.249 nan 8.250 nan 0.000 0.457 454 E N 0.199 120.260 120.200 -0.231 0.000 2.030 454 E HA -0.086 4.265 4.350 0.000 0.000 0.189 454 E C 2.074 178.538 176.600 -0.226 0.000 0.974 454 E CA 0.725 57.023 56.400 -0.171 0.000 0.807 454 E CB -0.076 29.567 29.700 -0.095 0.000 0.771 454 E HN -0.027 nan 8.360 nan 0.000 0.451 455 V N 1.004 120.748 119.914 -0.283 0.000 2.233 455 V HA -0.257 3.863 4.120 0.000 0.000 0.247 455 V C 2.443 178.239 176.094 -0.497 0.000 1.050 455 V CA 2.137 64.278 62.300 -0.265 0.000 1.010 455 V CB -1.225 30.511 31.823 -0.144 0.000 0.637 455 V HN 0.466 nan 8.190 nan 0.000 0.444 456 G N -0.804 107.324 108.800 -1.121 0.000 2.857 456 G HA2 -0.498 3.462 3.960 0.000 0.000 0.226 456 G HA3 -0.498 3.462 3.960 0.000 0.000 0.226 456 G C 1.400 176.006 174.900 -0.490 0.000 1.100 456 G CA 1.822 46.172 45.100 -1.249 0.000 0.744 456 G HN 0.545 nan 8.290 nan 0.000 0.642 457 Q N 0.499 120.112 119.800 -0.311 0.000 1.998 457 Q HA -0.165 4.175 4.340 0.000 0.000 0.209 457 Q C 2.570 178.518 176.000 -0.086 0.000 1.002 457 Q CA 2.357 58.087 55.803 -0.122 0.000 0.858 457 Q CB -0.612 28.072 28.738 -0.090 0.000 0.932 457 Q HN 0.670 nan 8.270 nan 0.000 0.416 458 L N -1.071 120.101 121.223 -0.084 0.000 2.109 458 L HA -0.024 4.316 4.340 0.000 0.000 0.207 458 L C 1.953 178.789 176.870 -0.057 0.000 1.086 458 L CA 1.430 56.231 54.840 -0.064 0.000 0.760 458 L CB -0.489 41.567 42.059 -0.006 0.000 0.910 458 L HN 0.199 nan 8.230 nan 0.000 0.437 459 V N 0.545 120.432 119.914 -0.046 0.000 2.688 459 V HA -0.260 3.861 4.120 0.000 0.000 0.256 459 V C 2.619 178.723 176.094 0.017 0.000 1.084 459 V CA 1.902 64.206 62.300 0.007 0.000 1.103 459 V CB -1.697 30.151 31.823 0.041 0.000 0.688 459 V HN 0.796 nan 8.190 nan 0.000 0.480 460 Q N 0.786 120.590 119.800 0.007 0.000 2.472 460 Q HA -0.019 4.321 4.340 0.000 0.000 0.208 460 Q C 2.043 177.867 176.000 -0.294 0.000 0.958 460 Q CA 1.202 56.908 55.803 -0.161 0.000 0.932 460 Q CB -0.447 28.177 28.738 -0.190 0.000 1.007 460 Q HN 0.565 nan 8.270 nan 0.000 0.508 461 S N 1.751 117.327 115.700 -0.206 0.000 2.399 461 S HA -0.157 4.313 4.470 0.000 0.000 0.231 461 S C 2.063 176.605 174.600 -0.095 0.000 1.022 461 S CA 1.374 59.427 58.200 -0.244 0.000 0.983 461 S CB -0.238 62.786 63.200 -0.294 0.000 0.803 461 S HN 0.573 nan 8.310 nan 0.000 0.480 462 S N 2.425 118.098 115.700 -0.045 0.000 2.387 462 S HA -0.081 4.389 4.470 0.000 0.000 0.230 462 S C 1.673 176.266 174.600 -0.012 0.000 1.035 462 S CA 1.025 59.228 58.200 0.005 0.000 1.014 462 S CB -0.594 62.592 63.200 -0.022 0.000 0.836 462 S HN 0.352 nan 8.310 nan 0.000 0.466 463 L N 1.282 122.431 121.223 -0.122 0.000 2.362 463 L HA -0.010 4.330 4.340 0.000 0.000 0.219 463 L C 0.893 177.701 176.870 -0.104 0.000 1.134 463 L CA 0.916 55.673 54.840 -0.139 0.000 0.807 463 L CB -0.295 41.454 42.059 -0.516 0.000 0.927 463 L HN 0.144 nan 8.230 nan 0.000 0.447 464 D N -0.151 120.193 120.400 -0.094 0.000 2.561 464 D HA 0.185 4.825 4.640 0.000 0.000 0.232 464 D C 1.550 177.965 176.300 0.193 0.000 1.198 464 D CA 0.675 54.675 54.000 0.000 0.000 0.826 464 D CB 0.354 41.122 40.800 -0.053 0.000 0.992 464 D HN 0.235 nan 8.370 nan 0.000 0.490 465 G N 0.409 109.291 108.800 0.137 0.000 2.205 465 G HA2 -0.360 3.600 3.960 0.000 0.000 0.269 465 G HA3 -0.360 3.600 3.960 0.000 0.000 0.269 465 G C 0.325 175.309 174.900 0.141 0.000 0.977 465 G CA 0.374 45.555 45.100 0.136 0.000 0.652 465 G HN 0.336 nan 8.290 nan 0.000 0.539 466 Y N 0.741 121.041 120.300 -0.000 0.000 2.299 466 Y HA 0.490 5.040 4.550 0.000 0.000 0.335 466 Y C 0.999 176.907 175.900 0.014 0.000 1.287 466 Y CA -0.450 57.657 58.100 0.012 0.000 1.424 466 Y CB 0.573 39.031 38.460 -0.003 0.000 1.326 466 Y HN 0.106 nan 8.280 nan 0.000 0.567 467 N N -0.086 118.721 118.700 0.179 0.000 2.370 467 N HA 0.601 5.341 4.740 0.000 0.000 0.303 467 N C -1.547 174.047 175.510 0.141 0.000 1.103 467 N CA -0.452 52.675 53.050 0.129 0.000 0.848 467 N CB 2.124 40.685 38.487 0.123 0.000 1.235 467 N HN 0.229 nan 8.380 nan 0.000 0.496 468 V N 0.534 120.505 119.914 0.095 0.000 2.841 468 V HA 0.493 4.613 4.120 0.000 0.000 0.310 468 V C -0.647 175.472 176.094 0.041 0.000 1.090 468 V CA -0.639 61.710 62.300 0.082 0.000 0.930 468 V CB 2.274 34.132 31.823 0.060 0.000 1.014 468 V HN 0.714 nan 8.190 nan 0.000 0.425 469 C N 5.293 124.611 119.300 0.030 0.000 2.482 469 C HA 0.694 5.154 4.460 0.000 0.000 0.317 469 C C -0.627 174.260 174.990 -0.171 0.000 1.197 469 C CA -0.592 58.350 59.018 -0.126 0.000 1.432 469 C CB 0.894 28.611 27.740 -0.039 0.000 2.062 469 C HN 0.641 nan 8.230 nan 0.000 0.471 470 I N 3.192 123.564 120.570 -0.330 0.000 2.466 470 I HA 0.508 4.679 4.170 0.000 0.000 0.289 470 I C -0.929 175.026 176.117 -0.270 0.000 1.026 470 I CA -0.243 61.006 61.300 -0.085 0.000 1.078 470 I CB 1.269 39.316 38.000 0.079 0.000 1.249 470 I HN 0.444 nan 8.210 nan 0.000 0.429 471 F N 3.654 123.774 119.950 0.283 0.000 2.495 471 F HA 0.655 5.182 4.527 0.000 0.000 0.327 471 F C 0.445 176.425 175.800 0.300 0.000 1.103 471 F CA -0.776 57.366 58.000 0.237 0.000 0.949 471 F CB 2.160 41.280 39.000 0.199 0.000 1.142 471 F HN 0.514 nan 8.300 nan 0.000 0.457 472 A N 3.997 127.041 122.820 0.373 0.000 2.394 472 A HA 0.511 4.832 4.320 0.000 0.000 0.333 472 A C -1.526 176.187 177.584 0.215 0.000 1.397 472 A CA -0.464 51.733 52.037 0.267 0.000 0.884 472 A CB -0.346 18.725 19.000 0.118 0.000 1.147 472 A HN 0.720 nan 8.150 nan 0.000 0.505 473 Y N 2.008 122.354 120.300 0.075 0.000 2.534 473 Y HA 0.683 5.233 4.550 0.000 0.000 0.329 473 Y C 0.411 176.239 175.900 -0.120 0.000 1.154 473 Y CA 0.309 58.342 58.100 -0.112 0.000 1.192 473 Y CB 1.748 40.013 38.460 -0.325 0.000 1.275 473 Y HN 1.339 nan 8.280 nan 0.000 0.491 474 G N 3.426 111.469 108.800 -1.262 0.000 2.335 474 G HA2 0.031 3.991 3.960 0.000 0.000 0.592 474 G HA3 0.031 3.991 3.960 0.000 0.000 0.592 474 G C -1.577 172.992 174.900 -0.551 0.000 1.442 474 G CA -0.610 43.992 45.100 -0.830 0.000 0.976 474 G HN 0.946 nan 8.290 nan 0.000 0.652 475 Q N 0.187 119.746 119.800 -0.401 0.000 2.394 475 Q HA 0.296 4.636 4.340 0.000 0.000 0.303 475 Q C 0.360 176.221 176.000 -0.232 0.000 1.117 475 Q CA 0.882 56.517 55.803 -0.281 0.000 0.966 475 Q CB 0.243 28.832 28.738 -0.249 0.000 1.275 475 Q HN 0.579 nan 8.270 nan 0.000 0.429 476 T N 1.935 116.380 114.554 -0.181 0.000 2.932 476 T HA 0.326 4.676 4.350 0.000 0.000 0.312 476 T C 0.979 175.592 174.700 -0.145 0.000 1.071 476 T CA 0.751 62.771 62.100 -0.134 0.000 1.128 476 T CB 0.368 69.184 68.868 -0.086 0.000 0.984 476 T HN 0.963 nan 8.240 nan 0.000 0.549 477 G N 1.645 110.387 108.800 -0.098 0.000 2.179 477 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 477 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 477 G C 1.110 175.951 174.900 -0.099 0.000 0.977 477 G CA 0.820 45.870 45.100 -0.083 0.000 0.641 477 G HN 1.069 nan 8.290 nan 0.000 0.533 478 S N -0.262 115.364 115.700 -0.124 0.000 2.603 478 S HA 0.419 4.889 4.470 0.000 0.000 0.220 478 S C 2.073 176.620 174.600 -0.087 0.000 0.967 478 S CA 1.409 59.539 58.200 -0.117 0.000 0.920 478 S CB 0.149 63.262 63.200 -0.146 0.000 0.773 478 S HN 2.383 nan 8.310 nan 0.000 0.529 479 G N 1.488 110.249 108.800 -0.065 0.000 2.184 479 G HA2 -0.251 3.709 3.960 0.000 0.000 0.206 479 G HA3 -0.251 3.709 3.960 0.000 0.000 0.206 479 G C 0.804 175.727 174.900 0.038 0.000 0.995 479 G CA 0.135 45.218 45.100 -0.028 0.000 0.651 479 G HN 0.506 nan 8.290 nan 0.000 0.511 480 K N 0.116 120.521 120.400 0.008 0.000 2.059 480 K HA -0.161 4.160 4.320 0.000 0.000 0.212 480 K C 2.342 178.962 176.600 0.034 0.000 1.050 480 K CA 2.044 58.343 56.287 0.019 0.000 0.927 480 K CB -0.581 31.922 32.500 0.006 0.000 0.714 480 K HN 0.392 nan 8.250 nan 0.000 0.447 481 T N 0.924 115.506 114.554 0.047 0.000 2.904 481 T HA -0.096 4.254 4.350 0.000 0.000 0.267 481 T C 1.475 176.196 174.700 0.034 0.000 1.059 481 T CA 0.835 62.959 62.100 0.039 0.000 1.137 481 T CB -0.271 68.622 68.868 0.042 0.000 0.879 481 T HN 0.192 nan 8.240 nan 0.000 0.467 482 F N 2.473 122.378 119.950 -0.074 0.000 2.084 482 F HA -0.127 4.400 4.527 0.000 0.000 0.296 482 F C 2.444 178.168 175.800 -0.125 0.000 1.111 482 F CA 1.351 59.297 58.000 -0.090 0.000 1.224 482 F CB -0.876 38.077 39.000 -0.079 0.000 0.991 482 F HN 0.027 nan 8.300 nan 0.000 0.471 483 T N 0.537 115.196 114.554 0.175 0.000 2.737 483 T HA -0.268 4.082 4.350 0.000 0.000 0.269 483 T C 1.792 176.386 174.700 -0.176 0.000 1.040 483 T CA 2.007 64.088 62.100 -0.032 0.000 1.142 483 T CB -0.273 68.503 68.868 -0.154 0.000 0.861 483 T HN 0.217 nan 8.240 nan 0.000 0.456 484 M N -0.664 118.852 119.600 -0.140 0.000 2.429 484 M HA 0.369 4.849 4.480 0.000 0.000 0.265 484 M C 1.598 177.771 176.300 -0.212 0.000 1.120 484 M CA 1.208 56.414 55.300 -0.156 0.000 1.173 484 M CB 0.221 32.775 32.600 -0.077 0.000 1.343 484 M HN 0.080 nan 8.290 nan 0.000 0.464 485 L N -1.063 120.035 121.223 -0.208 0.000 2.858 485 L HA 0.249 4.589 4.340 0.000 0.000 0.251 485 L C 0.095 176.780 176.870 -0.309 0.000 1.149 485 L CA -0.301 54.390 54.840 -0.249 0.000 0.955 485 L CB 0.154 42.107 42.059 -0.177 0.000 1.289 485 L HN 0.171 nan 8.230 nan 0.000 0.542 486 N N 1.842 120.280 118.700 -0.436 0.000 2.217 486 N HA -0.063 4.678 4.740 0.000 0.000 0.268 486 N C -2.388 172.862 175.510 -0.433 0.000 1.290 486 N CA -0.635 52.044 53.050 -0.619 0.000 0.831 486 N CB 0.466 38.166 38.487 -1.311 0.000 1.057 486 N HN -0.113 nan 8.380 nan 0.000 0.481 487 P HA -0.015 nan 4.420 nan 0.000 0.263 487 P C 0.946 178.096 177.300 -0.250 0.000 1.175 487 P CA 1.021 63.975 63.100 -0.244 0.000 0.761 487 P CB 0.314 31.907 31.700 -0.178 0.000 0.794 488 G N 2.902 111.565 108.800 -0.230 0.000 2.693 488 G HA2 -0.382 3.578 3.960 0.000 0.000 0.240 488 G HA3 -0.382 3.578 3.960 0.000 0.000 0.240 488 G C 1.255 175.994 174.900 -0.269 0.000 1.102 488 G CA 0.969 45.936 45.100 -0.222 0.000 0.694 488 G HN 0.489 nan 8.290 nan 0.000 0.531 489 D N 1.310 121.534 120.400 -0.294 0.000 2.146 489 D HA 0.178 4.818 4.640 0.000 0.000 0.209 489 D C 2.084 178.179 176.300 -0.342 0.000 0.973 489 D CA 1.115 54.928 54.000 -0.311 0.000 0.860 489 D CB -0.976 39.631 40.800 -0.322 0.000 1.015 489 D HN 0.671 nan 8.370 nan 0.000 0.465 490 G N 1.363 109.932 108.800 -0.384 0.000 2.765 490 G HA2 -0.102 3.858 3.960 0.000 0.000 0.230 490 G HA3 -0.102 3.858 3.960 0.000 0.000 0.230 490 G C 1.493 176.216 174.900 -0.294 0.000 1.238 490 G CA -0.396 44.501 45.100 -0.339 0.000 0.854 490 G HN 0.198 nan 8.290 nan 0.000 0.579 491 I N 1.060 121.502 120.570 -0.213 0.000 2.264 491 I HA -0.215 3.955 4.170 0.000 0.000 0.248 491 I C 2.603 178.612 176.117 -0.181 0.000 1.111 491 I CA 1.323 62.564 61.300 -0.099 0.000 1.382 491 I CB -0.503 37.460 38.000 -0.063 0.000 1.060 491 I HN 0.506 nan 8.210 nan 0.000 0.418 492 I N 0.965 121.362 120.570 -0.287 0.000 2.163 492 I HA -0.172 3.998 4.170 0.000 0.000 0.240 492 I C -0.308 175.518 176.117 -0.485 0.000 1.081 492 I CA 1.501 62.535 61.300 -0.442 0.000 1.353 492 I CB -1.881 35.734 38.000 -0.642 0.000 1.054 492 I HN 0.130 nan 8.210 nan 0.000 0.407 493 P HA -0.117 nan 4.420 nan 0.000 0.215 493 P C 1.659 178.700 177.300 -0.432 0.000 1.153 493 P CA 1.563 64.416 63.100 -0.413 0.000 0.853 493 P CB -0.016 31.471 31.700 -0.355 0.000 0.788 494 S N -1.389 113.995 115.700 -0.525 0.000 2.423 494 S HA -0.088 4.383 4.470 0.000 0.000 0.231 494 S C 1.810 176.004 174.600 -0.676 0.000 1.014 494 S CA 1.590 59.285 58.200 -0.842 0.000 0.965 494 S CB -1.295 60.988 63.200 -1.529 0.000 0.785 494 S HN 0.269 nan 8.310 nan 0.000 0.495 495 T N 2.500 116.861 114.554 -0.321 0.000 2.851 495 T HA 0.169 4.519 4.350 0.000 0.000 0.262 495 T C 1.734 176.331 174.700 -0.171 0.000 1.043 495 T CA 0.724 62.804 62.100 -0.033 0.000 1.140 495 T CB -0.312 68.541 68.868 -0.025 0.000 0.872 495 T HN 0.301 nan 8.240 nan 0.000 0.446 496 I N 0.957 121.300 120.570 -0.378 0.000 2.394 496 I HA -0.139 4.031 4.170 0.000 0.000 0.251 496 I C 2.643 178.368 176.117 -0.653 0.000 1.136 496 I CA 0.719 61.639 61.300 -0.633 0.000 1.425 496 I CB -0.205 37.368 38.000 -0.711 0.000 1.079 496 I HN 0.172 nan 8.210 nan 0.000 0.425 497 S N -0.426 115.071 115.700 -0.337 0.000 2.329 497 S HA -0.225 4.245 4.470 0.000 0.000 0.215 497 S C 2.047 176.659 174.600 0.019 0.000 1.031 497 S CA 1.232 59.359 58.200 -0.123 0.000 0.985 497 S CB -0.318 62.787 63.200 -0.158 0.000 0.917 497 S HN 0.506 nan 8.310 nan 0.000 0.441 498 H N 1.181 120.211 119.070 -0.066 0.000 2.357 498 H HA -0.034 4.522 4.556 0.000 0.000 0.296 498 H C 1.858 177.310 175.328 0.206 0.000 1.108 498 H CA 2.010 58.132 56.048 0.123 0.000 1.273 498 H CB -0.454 29.521 29.762 0.354 0.000 1.367 498 H HN 0.345 nan 8.280 nan 0.000 0.498 499 I N -0.689 119.923 120.570 0.069 0.000 2.202 499 I HA -0.266 3.904 4.170 0.000 0.000 0.242 499 I C 2.074 178.260 176.117 0.115 0.000 1.091 499 I CA 1.092 62.394 61.300 0.003 0.000 1.368 499 I CB -0.339 37.626 38.000 -0.058 0.000 1.058 499 I HN 0.297 nan 8.210 nan 0.000 0.410 500 F N 0.989 120.920 119.950 -0.032 0.000 2.065 500 F HA -0.338 4.190 4.527 0.000 0.000 0.298 500 F C 2.505 178.275 175.800 -0.051 0.000 1.112 500 F CA 1.046 59.023 58.000 -0.038 0.000 1.212 500 F CB -0.389 38.588 39.000 -0.038 0.000 0.975 500 F HN 0.233 nan 8.300 nan 0.000 0.476 501 N N -0.426 118.360 118.700 0.145 0.000 2.104 501 N HA -0.233 4.507 4.740 0.000 0.000 0.190 501 N C 1.468 176.937 175.510 -0.069 0.000 1.024 501 N CA 1.412 54.457 53.050 -0.008 0.000 0.853 501 N CB -1.051 37.395 38.487 -0.068 0.000 1.008 501 N HN 0.389 nan 8.380 nan 0.000 0.424 502 W N 1.505 122.689 121.300 -0.193 0.000 2.350 502 W HA -0.012 4.649 4.660 0.000 0.000 0.289 502 W C 2.039 178.404 176.519 -0.256 0.000 1.215 502 W CA 0.463 57.648 57.345 -0.267 0.000 1.236 502 W CB -0.148 29.065 29.460 -0.411 0.000 1.130 502 W HN 0.018 nan 8.180 nan 0.000 0.541 503 I N -0.122 120.472 120.570 0.039 0.000 2.277 503 I HA -0.304 3.866 4.170 0.000 0.000 0.243 503 I C 2.171 178.297 176.117 0.014 0.000 1.094 503 I CA 0.949 62.209 61.300 -0.067 0.000 1.393 503 I CB -0.721 37.244 38.000 -0.058 0.000 1.078 503 I HN -0.065 nan 8.210 nan 0.000 0.417 504 N N 1.618 120.319 118.700 0.001 0.000 2.137 504 N HA -0.241 4.500 4.740 0.000 0.000 0.190 504 N C 1.774 177.285 175.510 0.003 0.000 1.017 504 N CA 1.632 54.676 53.050 -0.010 0.000 0.859 504 N CB -0.297 38.165 38.487 -0.042 0.000 1.002 504 N HN 0.431 nan 8.380 nan 0.000 0.428 505 K N 0.451 120.840 120.400 -0.018 0.000 2.418 505 K HA 0.104 4.424 4.320 0.000 0.000 0.195 505 K C 1.695 178.336 176.600 0.068 0.000 1.035 505 K CA 0.597 56.869 56.287 -0.025 0.000 1.003 505 K CB -0.028 32.376 32.500 -0.161 0.000 0.793 505 K HN 0.072 nan 8.250 nan 0.000 0.494 506 L N 0.700 121.990 121.223 0.110 0.000 2.253 506 L HA 0.138 4.478 4.340 0.000 0.000 0.205 506 L C 2.512 179.540 176.870 0.264 0.000 1.078 506 L CA 0.545 55.491 54.840 0.175 0.000 0.805 506 L CB -0.289 41.796 42.059 0.043 0.000 0.963 506 L HN 0.236 nan 8.230 nan 0.000 0.459 507 K N 0.339 120.864 120.400 0.208 0.000 2.034 507 K HA -0.300 4.020 4.320 0.000 0.000 0.214 507 K C 1.904 178.607 176.600 0.171 0.000 1.051 507 K CA 2.428 58.839 56.287 0.207 0.000 0.931 507 K CB -0.599 31.978 32.500 0.129 0.000 0.715 507 K HN 0.395 nan 8.250 nan 0.000 0.446 508 T N -1.233 113.394 114.554 0.121 0.000 3.026 508 T HA -0.124 4.226 4.350 0.000 0.000 0.271 508 T C 1.185 175.957 174.700 0.120 0.000 1.149 508 T CA 1.262 63.418 62.100 0.093 0.000 1.088 508 T CB -0.142 68.761 68.868 0.059 0.000 0.857 508 T HN 0.281 nan 8.240 nan 0.000 0.551 509 K N 0.256 120.772 120.400 0.193 0.000 2.981 509 K HA 0.421 4.741 4.320 0.000 0.000 0.213 509 K C 1.409 178.153 176.600 0.241 0.000 1.154 509 K CA 0.136 56.563 56.287 0.235 0.000 1.111 509 K CB -0.062 32.633 32.500 0.325 0.000 0.975 509 K HN 0.435 nan 8.250 nan 0.000 0.462 510 G N 0.838 109.721 108.800 0.138 0.000 2.480 510 G HA2 -0.314 3.646 3.960 0.000 0.000 0.246 510 G HA3 -0.314 3.646 3.960 0.000 0.000 0.246 510 G C 0.410 175.335 174.900 0.041 0.000 1.073 510 G CA 0.501 45.621 45.100 0.035 0.000 0.643 510 G HN 0.402 nan 8.290 nan 0.000 0.525 511 W N 1.319 122.678 121.300 0.098 0.000 1.545 511 W HA 0.424 5.085 4.660 0.000 0.000 0.317 511 W C 0.948 177.564 176.519 0.161 0.000 1.429 511 W CA 1.887 59.321 57.345 0.149 0.000 1.706 511 W CB 0.116 29.731 29.460 0.259 0.000 1.496 511 W HN 0.651 nan 8.180 nan 0.000 0.793 512 D N -1.678 119.115 120.400 0.656 0.000 2.540 512 D HA 0.086 4.727 4.640 0.000 0.000 0.201 512 D C -1.986 174.628 176.300 0.523 0.000 0.980 512 D CA -0.730 53.542 54.000 0.452 0.000 0.896 512 D CB -0.578 40.359 40.800 0.230 0.000 3.727 512 D HN 0.275 nan 8.370 nan 0.000 0.466 513 Y N 1.009 121.418 120.300 0.181 0.000 2.570 513 Y HA 0.575 5.125 4.550 0.000 0.000 0.345 513 Y C 0.360 176.340 175.900 0.133 0.000 1.014 513 Y CA -1.094 57.104 58.100 0.164 0.000 1.063 513 Y CB 2.232 40.770 38.460 0.129 0.000 1.272 513 Y HN 0.154 nan 8.280 nan 0.000 0.477 514 K N 1.765 122.325 120.400 0.265 0.000 2.270 514 K HA 0.732 5.052 4.320 0.000 0.000 0.255 514 K C -1.890 174.846 176.600 0.227 0.000 0.936 514 K CA -0.627 55.780 56.287 0.200 0.000 0.809 514 K CB 2.065 34.652 32.500 0.145 0.000 1.131 514 K HN 0.478 nan 8.250 nan 0.000 0.427 515 V N 3.414 123.459 119.914 0.218 0.000 2.733 515 V HA 0.352 4.472 4.120 0.000 0.000 0.306 515 V C -1.080 175.138 176.094 0.207 0.000 1.084 515 V CA -0.951 61.485 62.300 0.227 0.000 0.905 515 V CB 2.053 34.044 31.823 0.279 0.000 1.010 515 V HN 1.027 nan 8.190 nan 0.000 0.424 516 N N 2.771 121.597 118.700 0.210 0.000 2.525 516 N HA 0.890 5.630 4.740 0.000 0.000 0.270 516 N C -0.755 174.892 175.510 0.228 0.000 1.321 516 N CA -0.764 52.404 53.050 0.197 0.000 0.797 516 N CB 2.412 41.003 38.487 0.174 0.000 1.529 516 N HN 0.851 nan 8.380 nan 0.000 0.491 517 C N -1.229 118.170 119.300 0.164 0.000 3.340 517 C HA 0.861 5.321 4.460 0.000 0.000 0.333 517 C C -1.652 173.333 174.990 -0.008 0.000 1.464 517 C CA -0.582 58.483 59.018 0.079 0.000 1.337 517 C CB 0.953 28.709 27.740 0.026 0.000 1.740 517 C HN 0.949 nan 8.230 nan 0.000 0.450 518 E N -0.204 119.904 120.200 -0.152 0.000 2.366 518 E HA 0.708 5.058 4.350 0.000 0.000 0.278 518 E C -1.815 174.638 176.600 -0.245 0.000 0.923 518 E CA -0.133 56.190 56.400 -0.127 0.000 0.761 518 E CB 2.123 31.827 29.700 0.007 0.000 1.231 518 E HN 0.606 nan 8.360 nan 0.000 0.443 519 F N 3.211 122.935 119.950 -0.377 0.000 2.536 519 F HA 0.651 5.178 4.527 0.000 0.000 0.322 519 F C -1.424 174.273 175.800 -0.171 0.000 1.144 519 F CA -1.075 56.715 58.000 -0.349 0.000 0.924 519 F CB 0.571 39.346 39.000 -0.375 0.000 1.181 519 F HN 0.490 nan 8.300 nan 0.000 0.438 520 I N 1.668 121.976 120.570 -0.436 0.000 3.343 520 I HA 0.799 4.969 4.170 0.000 0.000 0.315 520 I C -1.512 174.339 176.117 -0.442 0.000 1.153 520 I CA -1.242 59.828 61.300 -0.382 0.000 0.952 520 I CB 2.444 40.322 38.000 -0.204 0.000 1.287 520 I HN 0.552 nan 8.210 nan 0.000 0.472 521 E N 1.292 121.344 120.200 -0.246 0.000 2.331 521 E HA 0.573 4.923 4.350 0.000 0.000 0.275 521 E C -1.757 174.853 176.600 0.018 0.000 0.895 521 E CA -0.755 55.565 56.400 -0.134 0.000 0.753 521 E CB 2.290 31.878 29.700 -0.185 0.000 1.216 521 E HN 0.662 nan 8.360 nan 0.000 0.434 522 I N 4.212 124.840 120.570 0.098 0.000 2.316 522 I HA 0.197 4.368 4.170 0.000 0.000 0.286 522 I C -1.126 175.058 176.117 0.112 0.000 1.107 522 I CA -0.803 60.559 61.300 0.104 0.000 1.219 522 I CB 0.035 38.111 38.000 0.126 0.000 1.455 522 I HN 0.523 nan 8.210 nan 0.000 0.498 523 Y N 6.708 127.009 120.300 0.001 0.000 2.342 523 Y HA 0.333 4.883 4.550 0.000 0.000 0.338 523 Y C 0.538 176.439 175.900 0.001 0.000 0.965 523 Y CA -1.356 56.753 58.100 0.015 0.000 1.159 523 Y CB 0.539 39.066 38.460 0.112 0.000 1.157 523 Y HN 0.500 nan 8.280 nan 0.000 0.486 524 N N 5.398 123.899 118.700 -0.330 0.000 2.708 524 N HA -0.201 4.539 4.740 0.000 0.000 0.255 524 N C -0.124 175.268 175.510 -0.197 0.000 1.046 524 N CA 1.342 54.157 53.050 -0.392 0.000 0.715 524 N CB -0.596 37.457 38.487 -0.724 0.000 0.895 524 N HN 0.844 nan 8.380 nan 0.000 0.545 525 E N -2.565 117.571 120.200 -0.107 0.000 2.960 525 E HA -0.292 4.058 4.350 0.000 0.000 0.268 525 E C -0.541 176.052 176.600 -0.012 0.000 1.104 525 E CA 1.102 57.479 56.400 -0.039 0.000 0.773 525 E CB -1.613 28.069 29.700 -0.031 0.000 1.383 525 E HN 0.697 nan 8.360 nan 0.000 0.451 526 N N -0.022 118.663 118.700 -0.025 0.000 2.518 526 N HA 0.353 5.093 4.740 0.000 0.000 0.254 526 N C -0.105 175.448 175.510 0.071 0.000 0.979 526 N CA -0.436 52.624 53.050 0.017 0.000 0.930 526 N CB 1.000 39.474 38.487 -0.020 0.000 1.152 526 N HN 0.008 nan 8.380 nan 0.000 0.505 527 I N 2.477 123.108 120.570 0.101 0.000 2.741 527 I HA -0.033 4.137 4.170 0.000 0.000 0.288 527 I C -0.185 176.017 176.117 0.142 0.000 1.192 527 I CA 0.207 61.567 61.300 0.100 0.000 1.426 527 I CB 0.275 38.334 38.000 0.099 0.000 1.367 527 I HN 0.133 nan 8.210 nan 0.000 0.563 528 V N 5.473 125.416 119.914 0.049 0.000 2.628 528 V HA 0.224 4.344 4.120 0.000 0.000 0.306 528 V C -0.153 175.861 176.094 -0.132 0.000 1.045 528 V CA -0.760 61.566 62.300 0.042 0.000 0.905 528 V CB 1.920 33.783 31.823 0.067 0.000 0.997 528 V HN 0.582 nan 8.190 nan 0.000 0.436 529 D N 3.069 123.378 120.400 -0.152 0.000 2.468 529 D HA 0.267 4.907 4.640 0.000 0.000 0.218 529 D C 0.952 177.182 176.300 -0.117 0.000 1.155 529 D CA -0.072 53.801 54.000 -0.211 0.000 0.924 529 D CB 0.820 41.490 40.800 -0.218 0.000 1.029 529 D HN 0.486 nan 8.370 nan 0.000 0.515 530 L N 2.719 123.830 121.223 -0.187 0.000 2.450 530 L HA -0.085 4.256 4.340 0.000 0.000 0.224 530 L C 1.894 178.780 176.870 0.027 0.000 1.149 530 L CA 0.623 55.381 54.840 -0.138 0.000 0.816 530 L CB -0.030 41.768 42.059 -0.434 0.000 0.932 530 L HN 0.435 nan 8.230 nan 0.000 0.449 531 L N -0.590 120.645 121.223 0.020 0.000 2.607 531 L HA 0.090 4.430 4.340 0.000 0.000 0.228 531 L C 1.208 178.099 176.870 0.036 0.000 1.123 531 L CA -0.145 54.728 54.840 0.056 0.000 0.890 531 L CB -0.103 41.978 42.059 0.037 0.000 1.103 531 L HN 0.321 nan 8.230 nan 0.000 0.468 546 K N 1.162 121.323 120.400 -0.399 0.000 2.211 546 K HA 0.486 4.807 4.320 0.000 0.000 0.275 546 K C -1.376 174.986 176.600 -0.396 0.000 1.024 546 K CA -0.473 55.617 56.287 -0.329 0.000 0.887 546 K CB 0.609 33.030 32.500 -0.131 0.000 1.084 546 K HN 0.313 nan 8.250 nan 0.000 0.463 547 H N 2.839 121.918 119.070 0.014 0.000 2.917 547 H HA 0.187 4.743 4.556 0.000 0.000 0.279 547 H C -1.009 174.334 175.328 0.024 0.000 1.211 547 H CA -0.674 55.383 56.048 0.016 0.000 1.534 547 H CB 0.657 30.428 29.762 0.015 0.000 1.581 547 H HN 0.594 nan 8.280 nan 0.000 0.510 548 E N 2.274 122.546 120.200 0.120 0.000 2.183 548 E HA 0.400 4.750 4.350 0.000 0.000 0.271 548 E C -0.077 176.567 176.600 0.074 0.000 0.919 548 E CA -0.871 55.587 56.400 0.096 0.000 0.781 548 E CB 2.128 31.870 29.700 0.071 0.000 1.140 548 E HN 0.338 nan 8.360 nan 0.000 0.402 549 I N 3.220 123.840 120.570 0.083 0.000 2.581 549 I HA -0.014 4.156 4.170 0.000 0.000 0.285 549 I C 0.289 176.339 176.117 -0.112 0.000 1.129 549 I CA 0.390 61.661 61.300 -0.048 0.000 1.397 549 I CB 0.008 37.969 38.000 -0.065 0.000 1.399 549 I HN 0.234 nan 8.210 nan 0.000 0.537 550 R N 6.363 126.761 120.500 -0.170 0.000 2.320 550 R HA 0.362 4.702 4.340 0.000 0.000 0.319 550 R C -0.450 175.749 176.300 -0.168 0.000 0.969 550 R CA -0.759 55.276 56.100 -0.107 0.000 0.857 550 R CB 0.891 31.178 30.300 -0.021 0.000 1.160 550 R HN 0.538 nan 8.270 nan 0.000 0.491 551 H N 0.903 119.986 119.070 0.021 0.000 2.547 551 H HA 0.102 4.658 4.556 0.000 0.000 0.362 551 H C -0.228 175.166 175.328 0.109 0.000 1.181 551 H CA 0.223 56.311 56.048 0.067 0.000 1.376 551 H CB 1.328 31.085 29.762 -0.007 0.000 1.488 551 H HN 0.391 nan 8.280 nan 0.000 0.583 552 D N 1.702 122.294 120.400 0.320 0.000 2.404 552 D HA 0.058 4.699 4.640 0.000 0.000 0.267 552 D C 0.326 176.693 176.300 0.112 0.000 1.194 552 D CA -0.440 53.641 54.000 0.134 0.000 0.910 552 D CB 0.657 41.460 40.800 0.005 0.000 1.090 552 D HN 0.369 nan 8.370 nan 0.000 0.511 553 Q N 1.283 121.187 119.800 0.173 0.000 2.268 553 Q HA -0.220 4.120 4.340 0.000 0.000 0.210 553 Q C 1.139 177.133 176.000 -0.009 0.000 0.988 553 Q CA 1.785 57.679 55.803 0.153 0.000 0.883 553 Q CB 0.187 28.993 28.738 0.114 0.000 0.911 553 Q HN 0.636 nan 8.270 nan 0.000 0.430 554 E N -0.664 119.507 120.200 -0.047 0.000 2.013 554 E HA -0.091 4.260 4.350 0.000 0.000 0.194 554 E C 1.975 178.482 176.600 -0.155 0.000 0.973 554 E CA 1.402 57.753 56.400 -0.082 0.000 0.842 554 E CB -0.603 29.058 29.700 -0.064 0.000 0.801 554 E HN 0.430 nan 8.360 nan 0.000 0.476 555 T N -0.943 113.509 114.554 -0.170 0.000 2.946 555 T HA -0.135 4.215 4.350 0.000 0.000 0.271 555 T C 0.864 175.368 174.700 -0.328 0.000 1.104 555 T CA 1.260 63.230 62.100 -0.217 0.000 1.114 555 T CB -0.246 68.484 68.868 -0.231 0.000 0.867 555 T HN 0.159 nan 8.240 nan 0.000 0.513 556 K N 0.877 120.975 120.400 -0.503 0.000 3.391 556 K HA -0.158 4.162 4.320 0.000 0.000 0.307 556 K C 0.608 176.708 176.600 -0.833 0.000 1.304 556 K CA 1.084 56.664 56.287 -1.178 0.000 0.904 556 K CB -2.399 29.587 32.500 -0.856 0.000 1.293 556 K HN 0.900 nan 8.250 nan 0.000 0.470 557 T N -3.762 110.598 114.554 -0.324 0.000 2.801 557 T HA 0.577 4.928 4.350 0.000 0.000 0.324 557 T C 0.266 175.076 174.700 0.184 0.000 1.088 557 T CA 0.070 62.126 62.100 -0.074 0.000 0.975 557 T CB 1.414 70.150 68.868 -0.219 0.000 1.316 557 T HN 0.050 nan 8.240 nan 0.000 0.533 558 T N 0.846 115.482 114.554 0.136 0.000 4.054 558 T HA 0.416 4.767 4.350 0.000 0.000 0.353 558 T C -0.614 174.089 174.700 0.004 0.000 0.979 558 T CA -0.732 61.412 62.100 0.074 0.000 1.047 558 T CB 1.310 70.242 68.868 0.107 0.000 1.121 558 T HN 0.866 nan 8.240 nan 0.000 0.469 559 T N 2.774 117.294 114.554 -0.057 0.000 2.893 559 T HA 0.844 5.194 4.350 0.000 0.000 0.279 559 T C -0.153 174.520 174.700 -0.045 0.000 0.991 559 T CA -0.760 61.315 62.100 -0.042 0.000 0.950 559 T CB 0.864 69.706 68.868 -0.045 0.000 1.223 559 T HN 0.481 nan 8.240 nan 0.000 0.585 560 I N 1.469 122.032 120.570 -0.012 0.000 2.571 560 I HA 0.219 4.389 4.170 0.000 0.000 0.286 560 I C 0.331 176.477 176.117 0.048 0.000 1.134 560 I CA -0.831 60.476 61.300 0.012 0.000 1.052 560 I CB 2.110 40.112 38.000 0.004 0.000 1.237 560 I HN 0.778 nan 8.210 nan 0.000 0.435 561 T N 2.394 116.995 114.554 0.078 0.000 2.933 561 T HA 0.050 4.401 4.350 0.000 0.000 0.306 561 T C 0.864 175.687 174.700 0.205 0.000 1.045 561 T CA -0.018 62.142 62.100 0.100 0.000 1.143 561 T CB 0.247 69.157 68.868 0.071 0.000 1.003 561 T HN 0.734 nan 8.240 nan 0.000 0.540 562 N N -0.230 118.554 118.700 0.141 0.000 2.693 562 N HA -0.148 4.593 4.740 0.000 0.000 0.249 562 N C -0.512 175.118 175.510 0.199 0.000 1.119 562 N CA 0.633 53.787 53.050 0.173 0.000 0.717 562 N CB -1.606 36.980 38.487 0.164 0.000 1.071 562 N HN 0.605 nan 8.380 nan 0.000 0.555 563 V N 1.554 121.511 119.914 0.071 0.000 2.394 563 V HA 0.159 4.280 4.120 0.000 0.000 0.282 563 V C 0.729 176.807 176.094 -0.026 0.000 1.031 563 V CA -0.373 61.884 62.300 -0.073 0.000 0.881 563 V CB 1.721 33.463 31.823 -0.135 0.000 0.982 563 V HN 0.173 nan 8.190 nan 0.000 0.451 564 T N 3.971 118.507 114.554 -0.030 0.000 2.871 564 T HA 0.045 4.395 4.350 0.000 0.000 0.296 564 T C 0.319 175.017 174.700 -0.003 0.000 0.998 564 T CA 0.438 62.536 62.100 -0.004 0.000 1.162 564 T CB 0.482 69.350 68.868 0.000 0.000 0.947 564 T HN 0.654 nan 8.240 nan 0.000 0.536 565 S N 2.642 118.351 115.700 0.016 0.000 2.669 565 S HA 0.373 4.843 4.470 0.000 0.000 0.315 565 S C -0.101 174.526 174.600 0.044 0.000 1.106 565 S CA -0.856 57.365 58.200 0.034 0.000 1.107 565 S CB 0.019 63.242 63.200 0.038 0.000 0.990 565 S HN 0.837 nan 8.310 nan 0.000 0.471 566 C N 4.914 124.239 119.300 0.042 0.000 2.435 566 C HA 0.396 4.856 4.460 0.000 0.000 0.375 566 C C 0.720 175.763 174.990 0.089 0.000 1.281 566 C CA -0.628 58.424 59.018 0.058 0.000 1.963 566 C CB -0.206 27.564 27.740 0.051 0.000 2.490 566 C HN 0.791 nan 8.230 nan 0.000 0.557 567 K N 3.116 123.570 120.400 0.090 0.000 2.338 567 K HA 0.231 4.551 4.320 0.000 0.000 0.290 567 K C -0.375 176.306 176.600 0.135 0.000 1.069 567 K CA 0.020 56.373 56.287 0.111 0.000 0.941 567 K CB 0.278 32.831 32.500 0.088 0.000 1.023 567 K HN 0.624 nan 8.250 nan 0.000 0.477 568 L N 5.073 126.407 121.223 0.185 0.000 2.415 568 L HA 0.032 4.372 4.340 0.000 0.000 0.269 568 L C 1.137 178.154 176.870 0.245 0.000 1.244 568 L CA 0.144 55.139 54.840 0.259 0.000 1.113 568 L CB -0.085 42.172 42.059 0.331 0.000 1.352 568 L HN 0.768 nan 8.230 nan 0.000 0.433 569 E N 0.453 120.737 120.200 0.139 0.000 2.075 569 E HA -0.018 4.332 4.350 0.000 0.000 0.190 569 E C 0.717 177.304 176.600 -0.021 0.000 0.969 569 E CA 0.507 56.940 56.400 0.055 0.000 0.815 569 E CB 0.522 30.250 29.700 0.046 0.000 0.776 569 E HN 0.636 nan 8.360 nan 0.000 0.457 570 S N -0.585 115.126 115.700 0.017 0.000 2.638 570 S HA 0.277 4.747 4.470 0.000 0.000 0.302 570 S C 0.554 175.185 174.600 0.051 0.000 1.096 570 S CA -0.842 57.346 58.200 -0.020 0.000 0.953 570 S CB 1.861 65.059 63.200 -0.003 0.000 1.107 570 S HN -0.075 nan 8.310 nan 0.000 0.503 571 E N 0.499 120.717 120.200 0.030 0.000 2.427 571 E HA -0.053 4.297 4.350 0.000 0.000 0.196 571 E C 1.264 177.908 176.600 0.074 0.000 1.028 571 E CA 0.411 56.881 56.400 0.116 0.000 0.864 571 E CB 0.041 29.788 29.700 0.078 0.000 0.813 571 E HN 0.689 nan 8.360 nan 0.000 0.514 572 E N 0.522 120.748 120.200 0.043 0.000 2.072 572 E HA -0.193 4.157 4.350 0.000 0.000 0.191 572 E C 2.001 178.627 176.600 0.043 0.000 0.985 572 E CA 0.697 57.115 56.400 0.030 0.000 0.801 572 E CB -0.521 29.191 29.700 0.019 0.000 0.750 572 E HN 0.177 nan 8.360 nan 0.000 0.452 573 M N 1.464 121.102 119.600 0.062 0.000 2.059 573 M HA -0.120 4.361 4.480 0.000 0.000 0.259 573 M C 2.287 178.636 176.300 0.081 0.000 1.072 573 M CA 1.260 56.604 55.300 0.074 0.000 1.117 573 M CB -0.541 32.115 32.600 0.094 0.000 1.320 573 M HN -0.047 nan 8.290 nan 0.000 0.408 574 V N 0.657 120.639 119.914 0.113 0.000 2.370 574 V HA -0.316 3.804 4.120 0.000 0.000 0.252 574 V C 2.563 178.668 176.094 0.018 0.000 1.068 574 V CA 2.228 64.575 62.300 0.079 0.000 1.061 574 V CB -1.068 30.821 31.823 0.110 0.000 0.656 574 V HN 0.542 nan 8.190 nan 0.000 0.455 575 E N -0.269 119.944 120.200 0.023 0.000 2.031 575 E HA -0.202 4.148 4.350 0.000 0.000 0.193 575 E C 2.155 178.752 176.600 -0.006 0.000 0.994 575 E CA 1.633 58.029 56.400 -0.006 0.000 0.800 575 E CB -0.182 29.519 29.700 0.001 0.000 0.752 575 E HN 0.560 nan 8.360 nan 0.000 0.447 576 I N 0.991 121.570 120.570 0.015 0.000 2.113 576 I HA -0.282 3.888 4.170 0.000 0.000 0.238 576 I C 2.473 178.603 176.117 0.023 0.000 1.070 576 I CA 0.928 62.239 61.300 0.018 0.000 1.332 576 I CB -0.339 37.678 38.000 0.029 0.000 1.044 576 I HN 0.084 nan 8.210 nan 0.000 0.402 577 I N -0.482 120.113 120.570 0.041 0.000 2.069 577 I HA -0.353 3.817 4.170 0.000 0.000 0.237 577 I C 2.388 178.519 176.117 0.024 0.000 1.053 577 I CA 1.269 62.605 61.300 0.060 0.000 1.311 577 I CB -0.424 37.647 38.000 0.117 0.000 1.030 577 I HN 0.197 nan 8.210 nan 0.000 0.398 578 L N 0.733 121.947 121.223 -0.016 0.000 1.971 578 L HA -0.294 4.046 4.340 0.000 0.000 0.215 578 L C 2.482 179.301 176.870 -0.085 0.000 1.072 578 L CA 1.911 56.688 54.840 -0.105 0.000 0.758 578 L CB -1.416 40.551 42.059 -0.154 0.000 0.889 578 L HN 0.286 nan 8.230 nan 0.000 0.433 579 K N -0.097 120.270 120.400 -0.055 0.000 2.015 579 K HA -0.301 4.019 4.320 0.000 0.000 0.216 579 K C 2.208 178.797 176.600 -0.019 0.000 1.052 579 K CA 2.356 58.619 56.287 -0.041 0.000 0.937 579 K CB -0.124 32.362 32.500 -0.024 0.000 0.719 579 K HN 0.082 nan 8.250 nan 0.000 0.446 580 K N -0.004 120.399 120.400 0.005 0.000 2.074 580 K HA -0.187 4.133 4.320 0.000 0.000 0.209 580 K C 1.876 178.511 176.600 0.059 0.000 1.048 580 K CA 1.589 57.898 56.287 0.037 0.000 0.926 580 K CB -0.280 32.255 32.500 0.059 0.000 0.713 580 K HN 0.304 nan 8.250 nan 0.000 0.444 581 A N 0.693 123.526 122.820 0.022 0.000 1.908 581 A HA -0.237 4.083 4.320 0.000 0.000 0.218 581 A C 1.973 179.581 177.584 0.040 0.000 1.181 581 A CA 2.158 54.203 52.037 0.013 0.000 0.627 581 A CB -0.846 17.970 19.000 -0.308 0.000 0.818 581 A HN 0.511 nan 8.150 nan 0.000 0.445 582 N N -0.583 118.102 118.700 -0.024 0.000 2.216 582 N HA -0.076 4.664 4.740 0.000 0.000 0.183 582 N C 1.698 177.210 175.510 0.003 0.000 1.017 582 N CA 1.233 54.267 53.050 -0.027 0.000 0.861 582 N CB -0.119 38.326 38.487 -0.071 0.000 0.986 582 N HN 0.374 nan 8.380 nan 0.000 0.428 583 K N 0.112 120.517 120.400 0.010 0.000 2.147 583 K HA -0.091 4.229 4.320 0.000 0.000 0.205 583 K C 1.761 178.377 176.600 0.026 0.000 1.049 583 K CA 0.771 57.067 56.287 0.015 0.000 0.936 583 K CB -0.153 32.358 32.500 0.018 0.000 0.722 583 K HN 0.308 nan 8.250 nan 0.000 0.446 584 L N 0.489 121.742 121.223 0.049 0.000 2.095 584 L HA -0.102 4.238 4.340 0.000 0.000 0.204 584 L C 1.748 178.632 176.870 0.023 0.000 1.080 584 L CA 1.001 55.869 54.840 0.047 0.000 0.759 584 L CB -0.084 42.044 42.059 0.116 0.000 0.914 584 L HN 0.015 nan 8.230 nan 0.000 0.439 585 R N -0.923 119.610 120.500 0.054 0.000 2.515 585 R HA 0.327 4.668 4.340 0.000 0.000 0.294 585 R C 0.033 176.347 176.300 0.024 0.000 1.021 585 R CA 0.052 56.176 56.100 0.039 0.000 1.081 585 R CB 0.486 30.839 30.300 0.089 0.000 1.263 585 R HN 0.136 nan 8.270 nan 0.000 0.557 586 S N -0.558 115.152 115.700 0.017 0.000 2.841 586 S HA 0.726 5.196 4.470 0.000 0.000 0.318 586 S C -0.206 174.404 174.600 0.016 0.000 1.127 586 S CA -0.306 57.904 58.200 0.018 0.000 0.883 586 S CB 2.169 65.377 63.200 0.014 0.000 1.271 586 S HN 0.106 nan 8.310 nan 0.000 0.567 596 S N 0.100 115.754 115.700 -0.078 0.000 2.465 596 S HA -0.149 4.321 4.470 0.000 0.000 0.241 596 S C 2.081 176.670 174.600 -0.018 0.000 1.000 596 S CA 1.529 59.659 58.200 -0.117 0.000 0.964 596 S CB -0.261 62.896 63.200 -0.071 0.000 0.763 596 S HN 0.430 nan 8.310 nan 0.000 0.512 597 S N 1.516 117.218 115.700 0.005 0.000 2.395 597 S HA 0.059 4.529 4.470 0.000 0.000 0.225 597 S C 1.544 176.171 174.600 0.044 0.000 1.027 597 S CA 0.185 58.395 58.200 0.017 0.000 0.965 597 S CB -0.145 63.060 63.200 0.007 0.000 0.812 597 S HN 0.351 nan 8.310 nan 0.000 0.482 598 R N 1.654 122.179 120.500 0.041 0.000 2.426 598 R HA 0.344 4.684 4.340 0.000 0.000 0.263 598 R C -0.044 176.348 176.300 0.153 0.000 0.961 598 R CA 0.047 56.200 56.100 0.087 0.000 1.086 598 R CB -0.103 30.244 30.300 0.078 0.000 1.186 598 R HN 0.506 nan 8.270 nan 0.000 0.537 599 S N -0.809 114.973 115.700 0.137 0.000 2.732 599 S HA 0.507 4.977 4.470 0.000 0.000 0.293 599 S C -0.936 173.876 174.600 0.355 0.000 1.159 599 S CA -0.934 57.385 58.200 0.197 0.000 0.847 599 S CB 1.688 64.951 63.200 0.105 0.000 1.169 599 S HN 0.164 nan 8.310 nan 0.000 0.501 600 H N 1.531 120.671 119.070 0.115 0.000 2.685 600 H HA 0.630 5.186 4.556 0.000 0.000 0.307 600 H C -0.128 175.237 175.328 0.061 0.000 1.017 600 H CA -0.897 55.221 56.048 0.117 0.000 1.237 600 H CB 0.896 30.752 29.762 0.156 0.000 1.409 600 H HN 0.722 nan 8.280 nan 0.000 0.488 601 S N 2.873 118.665 115.700 0.155 0.000 2.586 601 S HA 0.685 5.156 4.470 0.000 0.000 0.274 601 S C -0.012 174.683 174.600 0.158 0.000 1.281 601 S CA -0.645 57.576 58.200 0.034 0.000 1.035 601 S CB 0.934 64.199 63.200 0.108 0.000 0.962 601 S HN 0.371 nan 8.310 nan 0.000 0.512 602 I N 2.202 122.837 120.570 0.108 0.000 2.548 602 I HA 0.408 4.578 4.170 0.000 0.000 0.287 602 I C -1.230 175.140 176.117 0.422 0.000 1.103 602 I CA -0.337 61.107 61.300 0.239 0.000 1.049 602 I CB 1.816 39.898 38.000 0.137 0.000 1.232 602 I HN 0.709 nan 8.210 nan 0.000 0.429 603 F N 7.353 127.494 119.950 0.317 0.000 2.404 603 F HA 0.676 5.204 4.527 0.000 0.000 0.354 603 F C -0.425 175.408 175.800 0.055 0.000 1.122 603 F CA -0.643 57.489 58.000 0.220 0.000 1.080 603 F CB 0.841 39.815 39.000 -0.044 0.000 1.131 603 F HN 0.193 nan 8.300 nan 0.000 0.471 604 I N 7.501 128.076 120.570 0.008 0.000 2.389 604 I HA 0.382 4.553 4.170 0.000 0.000 0.288 604 I C -0.970 175.052 176.117 -0.159 0.000 0.999 604 I CA -0.688 60.573 61.300 -0.064 0.000 1.129 604 I CB 1.614 39.547 38.000 -0.111 0.000 1.288 604 I HN 0.327 nan 8.210 nan 0.000 0.444 605 I N 5.121 125.597 120.570 -0.157 0.000 2.378 605 I HA 0.297 4.467 4.170 0.000 0.000 0.291 605 I C -0.191 175.731 176.117 -0.324 0.000 0.992 605 I CA -0.356 60.870 61.300 -0.124 0.000 1.154 605 I CB 0.901 38.911 38.000 0.017 0.000 1.315 605 I HN 0.442 nan 8.210 nan 0.000 0.448 606 H N 7.283 126.361 119.070 0.014 0.000 2.623 606 H HA 0.390 4.946 4.556 0.000 0.000 0.299 606 H C -0.694 174.564 175.328 -0.118 0.000 1.052 606 H CA -0.560 55.421 56.048 -0.112 0.000 1.231 606 H CB 1.161 30.941 29.762 0.030 0.000 1.389 606 H HN 0.381 nan 8.280 nan 0.000 0.469 607 L N 2.798 123.946 121.223 -0.125 0.000 2.312 607 L HA 0.146 4.486 4.340 0.000 0.000 0.287 607 L C 0.673 177.516 176.870 -0.046 0.000 1.091 607 L CA -0.142 54.717 54.840 0.031 0.000 0.846 607 L CB 0.587 42.700 42.059 0.090 0.000 1.219 607 L HN 0.336 nan 8.230 nan 0.000 0.439 608 S N 2.628 118.372 115.700 0.074 0.000 2.601 608 S HA 0.688 5.158 4.470 0.000 0.000 0.312 608 S C -0.053 174.530 174.600 -0.028 0.000 1.107 608 S CA -0.515 57.742 58.200 0.094 0.000 1.129 608 S CB 0.829 64.169 63.200 0.234 0.000 0.982 608 S HN 0.705 nan 8.310 nan 0.000 0.469 609 G N 2.738 111.357 108.800 -0.301 0.000 2.644 609 G HA2 0.495 4.455 3.960 0.000 0.000 0.300 609 G HA3 0.495 4.455 3.960 0.000 0.000 0.300 609 G C 0.094 174.920 174.900 -0.124 0.000 1.395 609 G CA -0.424 44.364 45.100 -0.521 0.000 0.964 609 G HN 0.745 nan 8.290 nan 0.000 0.511 610 S N 1.320 117.031 115.700 0.018 0.000 2.393 610 S HA 0.620 5.090 4.470 0.000 0.000 0.255 610 S C 0.305 174.833 174.600 -0.120 0.000 1.210 610 S CA 0.094 58.313 58.200 0.033 0.000 1.013 610 S CB 1.070 64.335 63.200 0.108 0.000 1.055 610 S HN 1.455 nan 8.310 nan 0.000 0.483 611 N N -1.662 116.888 118.700 -0.249 0.000 4.614 611 N HA 0.259 4.999 4.740 0.000 0.000 0.158 611 N C 0.045 175.355 175.510 -0.333 0.000 1.311 611 N CA 0.349 53.170 53.050 -0.383 0.000 0.922 611 N CB -0.109 37.778 38.487 -1.001 0.000 1.696 611 N HN 0.737 nan 8.380 nan 0.000 0.871 612 A N 2.726 125.434 122.820 -0.187 0.000 1.909 612 A HA -0.310 4.010 4.320 0.000 0.000 0.221 612 A C 1.957 179.436 177.584 -0.175 0.000 1.223 612 A CA 2.212 54.161 52.037 -0.146 0.000 0.658 612 A CB -0.601 18.351 19.000 -0.081 0.000 0.831 612 A HN 0.686 nan 8.150 nan 0.000 0.462 613 K N -1.180 119.106 120.400 -0.190 0.000 1.990 613 K HA -0.152 4.168 4.320 0.000 0.000 0.225 613 K C 1.714 178.195 176.600 -0.198 0.000 1.053 613 K CA 2.432 58.613 56.287 -0.177 0.000 0.982 613 K CB -0.776 31.611 32.500 -0.189 0.000 0.734 613 K HN 0.526 nan 8.250 nan 0.000 0.448 614 T N -1.093 113.287 114.554 -0.290 0.000 3.105 614 T HA 0.226 4.576 4.350 0.000 0.000 0.253 614 T C 0.903 175.422 174.700 -0.301 0.000 1.047 614 T CA 0.312 62.258 62.100 -0.256 0.000 0.944 614 T CB 0.487 69.209 68.868 -0.244 0.000 1.016 614 T HN 0.487 nan 8.240 nan 0.000 0.544 615 G N 2.280 110.862 108.800 -0.365 0.000 2.280 615 G HA2 -0.271 3.689 3.960 0.000 0.000 0.282 615 G HA3 -0.271 3.689 3.960 0.000 0.000 0.282 615 G C 0.479 175.028 174.900 -0.584 0.000 1.000 615 G CA 0.153 44.982 45.100 -0.453 0.000 0.751 615 G HN 0.933 nan 8.290 nan 0.000 0.515 616 A N 1.423 123.962 122.820 -0.469 0.000 2.770 616 A HA 0.410 4.730 4.320 0.000 0.000 0.292 616 A C 0.797 178.266 177.584 -0.191 0.000 1.604 616 A CA -0.274 51.591 52.037 -0.287 0.000 1.271 616 A CB -0.322 18.571 19.000 -0.179 0.000 1.075 616 A HN 0.490 nan 8.150 nan 0.000 0.573 617 H N 1.176 120.230 119.070 -0.026 0.000 3.070 617 H HA 0.154 4.710 4.556 0.000 0.000 0.313 617 H C 0.177 175.562 175.328 0.094 0.000 0.997 617 H CA 0.795 56.853 56.048 0.017 0.000 1.438 617 H CB 0.842 30.608 29.762 0.005 0.000 1.455 617 H HN 0.502 nan 8.280 nan 0.000 0.575 618 S N 3.906 119.748 115.700 0.235 0.000 2.594 618 S HA 0.384 4.854 4.470 0.000 0.000 0.296 618 S C -1.433 173.266 174.600 0.164 0.000 1.124 618 S CA -0.658 57.663 58.200 0.202 0.000 1.011 618 S CB 0.631 63.968 63.200 0.229 0.000 1.016 618 S HN 0.546 nan 8.310 nan 0.000 0.485 619 Y N 2.774 123.112 120.300 0.064 0.000 2.462 619 Y HA 0.726 5.276 4.550 0.000 0.000 0.346 619 Y C -0.130 175.820 175.900 0.083 0.000 0.976 619 Y CA -0.170 57.969 58.100 0.066 0.000 1.044 619 Y CB 1.886 40.372 38.460 0.042 0.000 1.230 619 Y HN 0.834 nan 8.280 nan 0.000 0.455 620 G N 2.361 110.860 108.800 -0.502 0.000 2.720 620 G HA2 0.523 4.484 3.960 0.000 0.000 0.295 620 G HA3 0.523 4.484 3.960 0.000 0.000 0.295 620 G C -1.748 172.937 174.900 -0.357 0.000 1.437 620 G CA -0.784 44.173 45.100 -0.237 0.000 0.886 620 G HN 0.580 nan 8.290 nan 0.000 0.509 621 T N 0.140 114.628 114.554 -0.110 0.000 2.907 621 T HA 0.703 5.054 4.350 0.000 0.000 0.292 621 T C -0.885 173.790 174.700 -0.042 0.000 1.043 621 T CA -0.311 61.729 62.100 -0.100 0.000 1.003 621 T CB 1.471 70.368 68.868 0.048 0.000 1.084 621 T HN 0.371 nan 8.240 nan 0.000 0.483 622 L N 3.109 124.286 121.223 -0.076 0.000 2.385 622 L HA 0.535 4.875 4.340 0.000 0.000 0.273 622 L C -0.607 176.248 176.870 -0.024 0.000 0.990 622 L CA -0.651 54.172 54.840 -0.027 0.000 0.821 622 L CB 1.765 43.812 42.059 -0.020 0.000 1.279 622 L HN 0.587 nan 8.230 nan 0.000 0.412 623 N N 4.261 122.951 118.700 -0.017 0.000 2.483 623 N HA 0.580 5.320 4.740 0.000 0.000 0.267 623 N C -1.383 174.086 175.510 -0.067 0.000 0.998 623 N CA -0.522 52.520 53.050 -0.015 0.000 0.918 623 N CB 1.498 39.980 38.487 -0.009 0.000 1.215 623 N HN 0.389 nan 8.380 nan 0.000 0.500 624 L N 2.366 123.602 121.223 0.021 0.000 2.272 624 L HA 0.519 4.859 4.340 0.000 0.000 0.284 624 L C -0.630 176.264 176.870 0.041 0.000 1.045 624 L CA -1.001 53.839 54.840 -0.000 0.000 0.842 624 L CB 0.498 42.567 42.059 0.017 0.000 1.224 624 L HN 0.206 nan 8.230 nan 0.000 0.430 625 V N 1.357 121.228 119.914 -0.072 0.000 2.435 625 V HA 0.275 4.395 4.120 0.000 0.000 0.290 625 V C -0.315 175.849 176.094 0.117 0.000 1.030 625 V CA -0.477 61.845 62.300 0.037 0.000 0.881 625 V CB 2.105 33.937 31.823 0.016 0.000 0.983 625 V HN 0.571 nan 8.190 nan 0.000 0.445 626 D N 4.553 125.038 120.400 0.141 0.000 2.472 626 D HA 0.378 5.019 4.640 0.000 0.000 0.234 626 D C -0.041 176.308 176.300 0.081 0.000 1.088 626 D CA -0.266 53.806 54.000 0.119 0.000 0.882 626 D CB 0.600 41.480 40.800 0.132 0.000 1.037 626 D HN 0.394 nan 8.370 nan 0.000 0.520 627 L N 1.524 122.765 121.223 0.030 0.000 2.476 627 L HA 0.357 4.697 4.340 0.000 0.000 0.264 627 L C 1.224 178.111 176.870 0.028 0.000 1.224 627 L CA -0.656 54.079 54.840 -0.175 0.000 0.821 627 L CB 0.377 42.375 42.059 -0.103 0.000 1.101 627 L HN 0.334 nan 8.230 nan 0.000 0.488 628 A N 0.794 123.750 122.820 0.228 0.000 2.272 628 A HA 0.482 4.802 4.320 0.000 0.000 0.275 628 A C 0.638 178.274 177.584 0.086 0.000 1.096 628 A CA 0.008 52.188 52.037 0.240 0.000 0.822 628 A CB 0.206 19.415 19.000 0.347 0.000 1.088 628 A HN 0.835 nan 8.150 nan 0.000 0.495 629 G N 0.399 109.218 108.800 0.031 0.000 2.239 629 G HA2 0.234 4.194 3.960 0.000 0.000 0.278 629 G HA3 0.234 4.194 3.960 0.000 0.000 0.278 629 G C 1.006 175.865 174.900 -0.069 0.000 1.071 629 G CA 0.618 45.687 45.100 -0.051 0.000 1.198 629 G HN 1.344 nan 8.290 nan 0.000 0.410 630 S N 2.402 117.979 115.700 -0.205 0.000 2.547 630 S HA 0.214 4.684 4.470 0.000 0.000 0.235 630 S C 1.703 176.231 174.600 -0.121 0.000 0.980 630 S CA 0.641 58.723 58.200 -0.196 0.000 0.941 630 S CB -0.255 62.552 63.200 -0.655 0.000 0.763 630 S HN 1.226 nan 8.310 nan 0.000 0.532 631 A N 1.649 124.390 122.820 -0.131 0.000 2.615 631 A HA 0.255 4.575 4.320 0.000 0.000 0.230 631 A C 0.694 178.258 177.584 -0.034 0.000 1.062 631 A CA 0.239 52.220 52.037 -0.093 0.000 0.758 631 A CB 0.041 18.984 19.000 -0.095 0.000 0.995 631 A HN 0.684 nan 8.150 nan 0.000 0.511 644 R N 0.322 120.828 120.500 0.010 0.000 2.629 644 R HA 0.199 4.539 4.340 0.000 0.000 0.408 644 R C 0.893 177.196 176.300 0.006 0.000 1.057 644 R CA 0.472 56.577 56.100 0.008 0.000 1.119 644 R CB -0.093 30.206 30.300 -0.002 0.000 1.403 644 R HN 0.579 nan 8.270 nan 0.000 0.576 645 E N -1.188 119.022 120.200 0.017 0.000 2.331 645 E HA -0.153 4.198 4.350 0.000 0.000 0.199 645 E C 0.249 176.878 176.600 0.049 0.000 1.008 645 E CA 1.595 58.009 56.400 0.022 0.000 0.843 645 E CB -0.062 29.716 29.700 0.130 0.000 0.761 645 E HN 0.044 nan 8.360 nan 0.000 0.507 646 T N 1.248 115.831 114.554 0.048 0.000 2.674 646 T HA -0.257 4.093 4.350 0.000 0.000 0.265 646 T C 1.862 176.587 174.700 0.040 0.000 1.039 646 T CA 1.718 63.847 62.100 0.048 0.000 1.150 646 T CB -0.278 68.613 68.868 0.039 0.000 0.864 646 T HN 0.303 nan 8.240 nan 0.000 0.427 647 Q N 0.968 120.784 119.800 0.027 0.000 2.170 647 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 647 Q C 2.150 178.164 176.000 0.023 0.000 0.976 647 Q CA 1.284 57.101 55.803 0.023 0.000 0.858 647 Q CB -0.168 28.577 28.738 0.012 0.000 0.907 647 Q HN 0.313 nan 8.270 nan 0.000 0.433 648 N N 0.104 118.812 118.700 0.013 0.000 2.062 648 N HA -0.088 4.652 4.740 0.000 0.000 0.191 648 N C 1.549 177.070 175.510 0.018 0.000 1.042 648 N CA 1.536 54.586 53.050 -0.000 0.000 0.845 648 N CB -0.201 38.266 38.487 -0.033 0.000 1.024 648 N HN 0.303 nan 8.380 nan 0.000 0.424 649 I N 0.939 121.532 120.570 0.038 0.000 2.151 649 I HA -0.291 3.879 4.170 0.000 0.000 0.243 649 I C 1.866 178.054 176.117 0.118 0.000 1.080 649 I CA 1.071 62.416 61.300 0.075 0.000 1.339 649 I CB -0.310 37.754 38.000 0.106 0.000 1.039 649 I HN 0.261 nan 8.210 nan 0.000 0.409 650 N N 0.348 119.106 118.700 0.096 0.000 2.309 650 N HA -0.186 4.554 4.740 0.000 0.000 0.182 650 N C 1.889 177.459 175.510 0.099 0.000 1.018 650 N CA 0.762 53.876 53.050 0.107 0.000 0.876 650 N CB 0.027 38.562 38.487 0.080 0.000 0.972 650 N HN 0.383 nan 8.380 nan 0.000 0.434 651 K N 0.931 121.375 120.400 0.074 0.000 1.991 651 K HA -0.027 4.293 4.320 0.000 0.000 0.207 651 K C 2.116 178.765 176.600 0.082 0.000 1.045 651 K CA 0.855 57.178 56.287 0.059 0.000 0.937 651 K CB -0.189 32.330 32.500 0.032 0.000 0.720 651 K HN -0.100 nan 8.250 nan 0.000 0.438 652 S N 1.225 116.984 115.700 0.097 0.000 2.351 652 S HA -0.119 4.351 4.470 0.000 0.000 0.220 652 S C 2.099 176.830 174.600 0.217 0.000 1.035 652 S CA 1.413 59.707 58.200 0.156 0.000 1.031 652 S CB -0.369 62.923 63.200 0.154 0.000 0.928 652 S HN 0.272 nan 8.310 nan 0.000 0.433 653 L N 0.719 122.106 121.223 0.273 0.000 1.997 653 L HA -0.176 4.164 4.340 0.000 0.000 0.216 653 L C 2.760 179.767 176.870 0.228 0.000 1.074 653 L CA 1.758 56.759 54.840 0.268 0.000 0.763 653 L CB -0.751 41.494 42.059 0.309 0.000 0.890 653 L HN 0.349 nan 8.230 nan 0.000 0.434 654 S N -1.129 114.677 115.700 0.176 0.000 2.368 654 S HA -0.267 4.203 4.470 0.000 0.000 0.225 654 S C 2.256 176.879 174.600 0.039 0.000 1.030 654 S CA 1.523 59.787 58.200 0.106 0.000 0.999 654 S CB -0.505 62.739 63.200 0.074 0.000 0.844 654 S HN 0.594 nan 8.310 nan 0.000 0.459 655 C N 1.129 120.459 119.300 0.050 0.000 2.413 655 C HA -0.059 4.402 4.460 0.000 0.000 0.277 655 C C 2.534 177.514 174.990 -0.017 0.000 1.228 655 C CA 1.273 60.300 59.018 0.015 0.000 1.731 655 C CB -1.690 26.076 27.740 0.042 0.000 2.042 655 C HN 0.713 nan 8.230 nan 0.000 0.468 656 L N 1.920 123.150 121.223 0.011 0.000 2.013 656 L HA 0.041 4.381 4.340 0.000 0.000 0.212 656 L C 2.452 179.246 176.870 -0.126 0.000 1.073 656 L CA 2.792 57.595 54.840 -0.062 0.000 0.753 656 L CB -1.276 40.731 42.059 -0.087 0.000 0.890 656 L HN 0.473 nan 8.230 nan 0.000 0.432 657 G N -0.654 108.077 108.800 -0.114 0.000 2.586 657 G HA2 -0.342 3.618 3.960 0.000 0.000 0.218 657 G HA3 -0.342 3.618 3.960 0.000 0.000 0.218 657 G C 1.238 175.996 174.900 -0.237 0.000 1.216 657 G CA 1.040 45.926 45.100 -0.357 0.000 0.786 657 G HN 0.555 nan 8.290 nan 0.000 0.583 658 D N 0.341 120.653 120.400 -0.147 0.000 2.133 658 D HA -0.132 4.508 4.640 0.000 0.000 0.195 658 D C 2.722 178.973 176.300 -0.081 0.000 0.997 658 D CA 1.422 55.376 54.000 -0.077 0.000 0.840 658 D CB -0.498 40.264 40.800 -0.064 0.000 0.947 658 D HN 0.275 nan 8.370 nan 0.000 0.452 659 V N 1.749 121.574 119.914 -0.148 0.000 2.358 659 V HA -0.196 3.924 4.120 0.000 0.000 0.246 659 V C 2.564 178.545 176.094 -0.188 0.000 1.047 659 V CA 0.898 63.055 62.300 -0.240 0.000 1.035 659 V CB -0.239 31.424 31.823 -0.266 0.000 0.658 659 V HN 0.128 nan 8.190 nan 0.000 0.452 660 I N 0.363 120.847 120.570 -0.144 0.000 2.072 660 I HA -0.261 3.909 4.170 0.000 0.000 0.235 660 I C 2.484 178.538 176.117 -0.105 0.000 1.058 660 I CA 2.491 63.726 61.300 -0.108 0.000 1.320 660 I CB -1.625 36.290 38.000 -0.142 0.000 1.047 660 I HN 0.479 nan 8.210 nan 0.000 0.397 661 H N 1.817 120.771 119.070 -0.194 0.000 2.275 661 H HA -0.278 4.279 4.556 0.000 0.000 0.287 661 H C 2.100 177.351 175.328 -0.127 0.000 1.097 661 H CA 2.894 58.840 56.048 -0.171 0.000 1.169 661 H CB -0.525 29.122 29.762 -0.193 0.000 1.349 661 H HN 0.310 nan 8.280 nan 0.000 0.501 662 A N 0.452 123.002 122.820 -0.450 0.000 1.997 662 A HA -0.179 4.141 4.320 0.000 0.000 0.221 662 A C 2.822 180.229 177.584 -0.295 0.000 1.172 662 A CA 1.959 53.736 52.037 -0.433 0.000 0.645 662 A CB -1.021 17.854 19.000 -0.208 0.000 0.813 662 A HN 0.547 nan 8.150 nan 0.000 0.454 663 L N -1.300 119.802 121.223 -0.202 0.000 2.095 663 L HA -0.023 4.317 4.340 0.000 0.000 0.204 663 L C 2.371 179.182 176.870 -0.098 0.000 1.080 663 L CA 0.855 55.639 54.840 -0.093 0.000 0.759 663 L CB -0.409 41.641 42.059 -0.015 0.000 0.914 663 L HN 0.497 nan 8.230 nan 0.000 0.439 664 G N -0.845 107.875 108.800 -0.134 0.000 3.279 664 G HA2 0.015 3.975 3.960 0.000 0.000 0.230 664 G HA3 0.015 3.975 3.960 0.000 0.000 0.230 664 G C 0.288 175.098 174.900 -0.151 0.000 1.230 664 G CA -0.151 44.884 45.100 -0.109 0.000 0.891 664 G HN 0.104 nan 8.290 nan 0.000 0.518 665 Q N -0.398 119.282 119.800 -0.201 0.000 2.235 665 Q HA 0.395 4.735 4.340 0.000 0.000 0.256 665 Q C -1.537 174.395 176.000 -0.114 0.000 0.951 665 Q CA -2.526 53.157 55.803 -0.199 0.000 0.890 665 Q CB 2.123 30.678 28.738 -0.305 0.000 1.279 665 Q HN -0.017 nan 8.270 nan 0.000 0.444 666 P HA -0.151 nan 4.420 nan 0.000 0.199 666 P C -0.209 177.058 177.300 -0.055 0.000 1.085 666 P CA 0.932 63.999 63.100 -0.055 0.000 0.924 666 P CB 0.108 31.781 31.700 -0.044 0.000 0.736 667 D N -0.602 119.764 120.400 -0.055 0.000 2.498 667 D HA 0.020 4.660 4.640 0.000 0.000 0.229 667 D C 0.575 176.830 176.300 -0.075 0.000 1.188 667 D CA 0.354 54.321 54.000 -0.056 0.000 1.028 667 D CB 0.017 40.788 40.800 -0.050 0.000 1.087 667 D HN 0.154 nan 8.370 nan 0.000 0.510 668 S N 0.785 116.443 115.700 -0.071 0.000 2.619 668 S HA -0.095 4.375 4.470 0.000 0.000 0.238 668 S C 1.814 176.384 174.600 -0.050 0.000 1.068 668 S CA 0.277 58.430 58.200 -0.079 0.000 0.926 668 S CB 0.264 63.411 63.200 -0.088 0.000 0.864 668 S HN 0.313 nan 8.310 nan 0.000 0.493 669 T N 2.440 116.974 114.554 -0.033 0.000 2.849 669 T HA -0.053 4.297 4.350 0.000 0.000 0.270 669 T C 1.355 176.031 174.700 -0.039 0.000 1.066 669 T CA 1.441 63.532 62.100 -0.014 0.000 1.130 669 T CB -0.355 68.507 68.868 -0.010 0.000 0.864 669 T HN 0.574 nan 8.240 nan 0.000 0.481 670 K N 0.371 120.725 120.400 -0.076 0.000 2.358 670 K HA 0.213 4.533 4.320 0.000 0.000 0.200 670 K C 0.887 177.342 176.600 -0.242 0.000 1.030 670 K CA -0.356 55.855 56.287 -0.127 0.000 1.097 670 K CB 0.547 32.992 32.500 -0.091 0.000 0.862 670 K HN 0.311 nan 8.250 nan 0.000 0.534 671 R N 1.363 121.747 120.500 -0.192 0.000 2.404 671 R HA 0.147 4.487 4.340 0.000 0.000 0.291 671 R C -1.085 175.090 176.300 -0.208 0.000 1.025 671 R CA -0.189 55.783 56.100 -0.213 0.000 0.991 671 R CB 0.313 30.541 30.300 -0.120 0.000 1.053 671 R HN 0.058 nan 8.270 nan 0.000 0.479 672 H N 3.935 123.008 119.070 0.006 0.000 2.911 672 H HA 0.255 4.811 4.556 0.000 0.000 0.273 672 H C -0.325 174.998 175.328 -0.008 0.000 1.157 672 H CA -0.299 55.761 56.048 0.020 0.000 1.402 672 H CB 0.336 30.108 29.762 0.017 0.000 1.463 672 H HN 0.362 nan 8.280 nan 0.000 0.475 673 I N 5.815 126.443 120.570 0.098 0.000 2.371 673 I HA 0.148 4.318 4.170 0.000 0.000 0.290 673 I C -1.694 174.374 176.117 -0.082 0.000 1.028 673 I CA -2.096 59.134 61.300 -0.117 0.000 1.345 673 I CB 1.273 39.031 38.000 -0.404 0.000 1.407 673 I HN 0.453 nan 8.210 nan 0.000 0.501 674 P HA 0.150 nan 4.420 nan 0.000 0.225 674 P C 0.472 177.753 177.300 -0.032 0.000 1.813 674 P CA -0.168 62.911 63.100 -0.034 0.000 1.013 674 P CB -0.140 31.539 31.700 -0.036 0.000 1.961 675 F N 1.719 121.710 119.950 0.069 0.000 2.126 675 F HA -0.175 4.352 4.527 0.000 0.000 0.299 675 F C 2.335 178.247 175.800 0.187 0.000 1.096 675 F CA 1.542 59.614 58.000 0.120 0.000 1.255 675 F CB -0.562 38.502 39.000 0.107 0.000 0.997 675 F HN 0.164 nan 8.300 nan 0.000 0.479 676 R N -0.220 120.459 120.500 0.298 0.000 2.323 676 R HA 0.012 4.353 4.340 0.000 0.000 0.198 676 R C 0.619 176.910 176.300 -0.015 0.000 0.988 676 R CA 0.676 56.783 56.100 0.011 0.000 1.041 676 R CB -0.754 29.371 30.300 -0.292 0.000 0.926 676 R HN 0.110 nan 8.270 nan 0.000 0.476 677 N N 0.868 119.592 118.700 0.040 0.000 2.471 677 N HA 0.018 4.758 4.740 0.000 0.000 0.205 677 N C -0.887 174.647 175.510 0.041 0.000 1.251 677 N CA 0.328 53.387 53.050 0.016 0.000 0.843 677 N CB 0.645 39.136 38.487 0.007 0.000 1.044 677 N HN 0.127 nan 8.380 nan 0.000 0.461 678 S N -1.353 114.396 115.700 0.081 0.000 2.604 678 S HA 0.164 4.634 4.470 0.000 0.000 0.296 678 S C 0.434 175.144 174.600 0.184 0.000 1.097 678 S CA -0.699 57.568 58.200 0.111 0.000 0.883 678 S CB 0.745 64.019 63.200 0.122 0.000 1.081 678 S HN -0.013 nan 8.310 nan 0.000 0.448 679 K N 1.976 122.474 120.400 0.162 0.000 2.209 679 K HA -0.013 4.307 4.320 0.000 0.000 0.204 679 K C 1.782 178.539 176.600 0.262 0.000 1.048 679 K CA 1.662 58.080 56.287 0.218 0.000 0.940 679 K CB -0.178 32.409 32.500 0.145 0.000 0.729 679 K HN 0.525 nan 8.250 nan 0.000 0.451 680 L N 0.266 121.639 121.223 0.251 0.000 1.982 680 L HA -0.152 4.188 4.340 0.000 0.000 0.206 680 L C 2.106 179.160 176.870 0.306 0.000 1.078 680 L CA 2.505 57.520 54.840 0.292 0.000 0.749 680 L CB -1.339 40.939 42.059 0.365 0.000 0.894 680 L HN 0.393 nan 8.230 nan 0.000 0.436 681 T N -2.403 112.327 114.554 0.293 0.000 2.665 681 T HA -0.344 4.006 4.350 0.000 0.000 0.268 681 T C 1.936 176.872 174.700 0.393 0.000 1.035 681 T CA 1.912 64.199 62.100 0.312 0.000 1.151 681 T CB -1.384 67.617 68.868 0.222 0.000 0.862 681 T HN 0.449 nan 8.240 nan 0.000 0.438 682 Y N 2.052 122.508 120.300 0.260 0.000 2.151 682 Y HA -0.066 4.484 4.550 0.000 0.000 0.284 682 Y C 2.344 178.422 175.900 0.297 0.000 1.166 682 Y CA 0.790 59.048 58.100 0.263 0.000 1.163 682 Y CB -0.695 37.891 38.460 0.209 0.000 0.974 682 Y HN 0.213 nan 8.280 nan 0.000 0.511 683 L N -0.119 121.217 121.223 0.189 0.000 2.013 683 L HA -0.224 4.117 4.340 0.000 0.000 0.212 683 L C 1.459 178.402 176.870 0.122 0.000 1.073 683 L CA 2.087 56.975 54.840 0.079 0.000 0.753 683 L CB -0.356 41.789 42.059 0.144 0.000 0.890 683 L HN 0.381 nan 8.230 nan 0.000 0.432 684 L N -1.052 120.292 121.223 0.201 0.000 2.700 684 L HA 0.051 4.391 4.340 0.000 0.000 0.234 684 L C 2.166 179.162 176.870 0.210 0.000 1.156 684 L CA -0.100 54.873 54.840 0.222 0.000 0.946 684 L CB -0.349 41.876 42.059 0.276 0.000 1.216 684 L HN 0.318 nan 8.230 nan 0.000 0.493 685 Q N -0.067 119.798 119.800 0.110 0.000 2.197 685 Q HA -0.260 4.080 4.340 0.000 0.000 0.207 685 Q C 1.469 177.326 176.000 -0.239 0.000 0.984 685 Q CA 1.973 57.701 55.803 -0.126 0.000 0.869 685 Q CB -0.445 27.927 28.738 -0.609 0.000 0.906 685 Q HN 0.467 nan 8.270 nan 0.000 0.426 686 Y N 0.836 121.091 120.300 -0.075 0.000 2.365 686 Y HA 0.164 4.714 4.550 0.000 0.000 0.293 686 Y C 1.632 177.549 175.900 0.029 0.000 1.119 686 Y CA 0.316 58.382 58.100 -0.057 0.000 1.203 686 Y CB 0.479 38.938 38.460 -0.002 0.000 1.026 686 Y HN 0.082 nan 8.280 nan 0.000 0.549 687 S N -0.065 115.784 115.700 0.248 0.000 2.618 687 S HA 0.235 4.705 4.470 0.000 0.000 0.242 687 S C 1.040 175.763 174.600 0.206 0.000 0.972 687 S CA 0.125 58.445 58.200 0.199 0.000 1.004 687 S CB -0.283 63.025 63.200 0.180 0.000 0.778 687 S HN 0.280 nan 8.310 nan 0.000 0.459 688 L N 0.626 121.980 121.223 0.219 0.000 3.360 688 L HA 0.207 4.547 4.340 0.000 0.000 0.303 688 L C 0.488 177.505 176.870 0.244 0.000 1.218 688 L CA 0.163 55.164 54.840 0.268 0.000 1.059 688 L CB 0.943 43.236 42.059 0.389 0.000 1.468 688 L HN 0.308 nan 8.230 nan 0.000 0.614 689 T N -4.403 110.255 114.554 0.172 0.000 2.864 689 T HA 0.749 5.099 4.350 0.000 0.000 0.289 689 T C 0.714 175.466 174.700 0.086 0.000 1.082 689 T CA -0.126 62.055 62.100 0.134 0.000 1.009 689 T CB 2.018 70.926 68.868 0.067 0.000 1.234 689 T HN 0.177 nan 8.240 nan 0.000 0.526 690 G N 2.087 110.924 108.800 0.062 0.000 2.629 690 G HA2 -0.276 3.684 3.960 0.000 0.000 0.313 690 G HA3 -0.276 3.684 3.960 0.000 0.000 0.313 690 G C -0.311 174.594 174.900 0.008 0.000 1.217 690 G CA 0.654 45.767 45.100 0.021 0.000 0.994 690 G HN 1.464 nan 8.290 nan 0.000 0.549 691 D N 0.674 121.036 120.400 -0.064 0.000 2.564 691 D HA 0.619 5.259 4.640 0.000 0.000 0.226 691 D C 0.065 176.324 176.300 -0.070 0.000 1.149 691 D CA 0.140 54.060 54.000 -0.134 0.000 0.994 691 D CB 0.834 41.359 40.800 -0.458 0.000 1.029 691 D HN 0.404 nan 8.370 nan 0.000 0.517 692 S N 0.725 116.480 115.700 0.092 0.000 2.634 692 S HA 0.644 5.114 4.470 0.000 0.000 0.296 692 S C -0.626 174.092 174.600 0.198 0.000 1.104 692 S CA -0.960 57.333 58.200 0.154 0.000 0.920 692 S CB 1.528 64.815 63.200 0.144 0.000 1.111 692 S HN 0.183 nan 8.310 nan 0.000 0.493 693 K N 1.477 121.993 120.400 0.193 0.000 2.413 693 K HA 0.596 4.916 4.320 0.000 0.000 0.257 693 K C -1.194 175.495 176.600 0.148 0.000 0.946 693 K CA -0.218 56.164 56.287 0.158 0.000 0.823 693 K CB 1.764 34.346 32.500 0.136 0.000 1.109 693 K HN 0.489 nan 8.250 nan 0.000 0.427 694 T N 3.550 118.195 114.554 0.152 0.000 2.863 694 T HA 0.598 4.948 4.350 0.000 0.000 0.285 694 T C -0.878 173.924 174.700 0.171 0.000 1.009 694 T CA -0.739 61.480 62.100 0.199 0.000 0.989 694 T CB 0.696 69.716 68.868 0.253 0.000 1.004 694 T HN 0.239 nan 8.240 nan 0.000 0.455 695 L N 3.223 124.578 121.223 0.221 0.000 2.439 695 L HA 0.610 4.951 4.340 0.000 0.000 0.270 695 L C -0.895 176.155 176.870 0.299 0.000 0.972 695 L CA -0.974 53.973 54.840 0.178 0.000 0.836 695 L CB 2.021 44.229 42.059 0.247 0.000 1.255 695 L HN 0.503 nan 8.230 nan 0.000 0.404 696 M N 3.587 123.281 119.600 0.155 0.000 2.205 696 M HA 0.535 5.015 4.480 0.000 0.000 0.344 696 M C -1.703 174.695 176.300 0.164 0.000 1.085 696 M CA 0.056 55.526 55.300 0.284 0.000 1.001 696 M CB 1.071 33.807 32.600 0.226 0.000 1.626 696 M HN 0.254 nan 8.290 nan 0.000 0.442 697 F N 4.621 124.764 119.950 0.322 0.000 2.427 697 F HA 0.552 5.079 4.527 0.000 0.000 0.348 697 F C -0.612 175.320 175.800 0.221 0.000 1.125 697 F CA -0.559 57.611 58.000 0.283 0.000 0.989 697 F CB 1.547 40.712 39.000 0.275 0.000 1.165 697 F HN 0.280 nan 8.300 nan 0.000 0.442 698 V N 4.554 124.648 119.914 0.300 0.000 2.288 698 V HA 0.239 4.359 4.120 0.000 0.000 0.266 698 V C -0.479 175.665 176.094 0.083 0.000 1.048 698 V CA -0.912 61.507 62.300 0.199 0.000 0.842 698 V CB 0.278 32.191 31.823 0.150 0.000 1.064 698 V HN 0.545 nan 8.190 nan 0.000 0.472 699 N N 5.267 124.011 118.700 0.074 0.000 2.430 699 N HA 0.557 5.298 4.740 0.000 0.000 0.265 699 N C -0.406 175.066 175.510 -0.063 0.000 1.100 699 N CA -0.199 52.861 53.050 0.017 0.000 0.961 699 N CB 1.186 39.673 38.487 0.000 0.000 1.075 699 N HN 0.798 nan 8.380 nan 0.000 0.478 700 I N -1.921 118.613 120.570 -0.060 0.000 3.002 700 I HA 0.708 4.879 4.170 0.000 0.000 0.310 700 I C -0.024 176.065 176.117 -0.047 0.000 1.087 700 I CA -0.975 60.280 61.300 -0.074 0.000 1.017 700 I CB 2.207 40.157 38.000 -0.083 0.000 1.226 700 I HN 0.301 nan 8.210 nan 0.000 0.443 701 S N 2.893 118.578 115.700 -0.024 0.000 2.651 701 S HA 0.695 5.165 4.470 0.000 0.000 0.291 701 S C -2.017 172.605 174.600 0.038 0.000 1.141 701 S CA -1.420 56.793 58.200 0.021 0.000 1.027 701 S CB 1.579 64.844 63.200 0.109 0.000 1.043 701 S HN 0.693 nan 8.310 nan 0.000 0.530 702 P HA 0.133 nan 4.420 nan 0.000 0.245 702 P C 0.409 177.723 177.300 0.023 0.000 1.199 702 P CA 0.056 63.172 63.100 0.026 0.000 0.807 702 P CB -0.107 31.602 31.700 0.014 0.000 1.002 703 S N 1.142 116.856 115.700 0.023 0.000 2.555 703 S HA 0.044 4.515 4.470 0.000 0.000 0.293 703 S C 1.511 176.080 174.600 -0.052 0.000 1.248 703 S CA 0.168 58.348 58.200 -0.034 0.000 1.096 703 S CB -0.347 62.795 63.200 -0.096 0.000 0.881 703 S HN 0.220 nan 8.310 nan 0.000 0.498 704 S N 3.635 119.309 115.700 -0.045 0.000 2.462 704 S HA -0.142 4.328 4.470 0.000 0.000 0.243 704 S C 1.633 176.192 174.600 -0.067 0.000 1.003 704 S CA 1.033 59.215 58.200 -0.029 0.000 0.970 704 S CB -0.766 62.424 63.200 -0.017 0.000 0.762 704 S HN 1.044 nan 8.310 nan 0.000 0.510 705 S N 0.282 115.876 115.700 -0.175 0.000 2.786 705 S HA 0.125 4.595 4.470 0.000 0.000 0.223 705 S C 0.455 174.849 174.600 -0.344 0.000 0.956 705 S CA -0.129 57.911 58.200 -0.267 0.000 0.961 705 S CB -0.732 62.251 63.200 -0.363 0.000 0.784 705 S HN 0.817 nan 8.310 nan 0.000 0.519 706 H N -0.846 118.220 119.070 -0.007 0.000 3.233 706 H HA 0.357 4.913 4.556 0.000 0.000 0.252 706 H C 0.642 175.963 175.328 -0.012 0.000 1.175 706 H CA -0.502 55.537 56.048 -0.014 0.000 1.018 706 H CB 0.421 30.167 29.762 -0.026 0.000 2.006 706 H HN 0.256 nan 8.280 nan 0.000 0.714 707 I N 0.643 121.266 120.570 0.088 0.000 2.567 707 I HA -0.207 3.964 4.170 0.000 0.000 0.257 707 I C 1.632 177.781 176.117 0.053 0.000 1.184 707 I CA 1.249 62.587 61.300 0.064 0.000 1.451 707 I CB -0.764 37.270 38.000 0.058 0.000 1.089 707 I HN 0.442 nan 8.210 nan 0.000 0.441 708 N N 0.494 119.229 118.700 0.057 0.000 2.109 708 N HA -0.190 4.551 4.740 0.000 0.000 0.188 708 N C 1.713 177.241 175.510 0.029 0.000 1.034 708 N CA 0.718 53.793 53.050 0.043 0.000 0.846 708 N CB 0.084 38.599 38.487 0.046 0.000 1.010 708 N HN 0.126 nan 8.380 nan 0.000 0.425 709 E N 0.586 120.806 120.200 0.033 0.000 2.418 709 E HA -0.024 4.326 4.350 0.000 0.000 0.197 709 E C 1.365 177.950 176.600 -0.025 0.000 1.026 709 E CA 0.796 57.195 56.400 -0.002 0.000 0.862 709 E CB -0.118 29.564 29.700 -0.030 0.000 0.799 709 E HN 0.227 nan 8.360 nan 0.000 0.518 710 T N 0.478 115.027 114.554 -0.009 0.000 2.814 710 T HA 0.015 4.366 4.350 0.000 0.000 0.254 710 T C 1.915 176.571 174.700 -0.074 0.000 1.037 710 T CA 0.814 62.890 62.100 -0.040 0.000 1.143 710 T CB -0.119 68.741 68.868 -0.013 0.000 0.866 710 T HN 0.128 nan 8.240 nan 0.000 0.431 711 L N 1.719 122.909 121.223 -0.057 0.000 2.089 711 L HA -0.199 4.141 4.340 0.000 0.000 0.213 711 L C 2.452 179.287 176.870 -0.059 0.000 1.079 711 L CA 1.062 55.849 54.840 -0.089 0.000 0.758 711 L CB -0.817 41.212 42.059 -0.049 0.000 0.891 711 L HN 0.197 nan 8.230 nan 0.000 0.433 712 N N -0.481 118.217 118.700 -0.003 0.000 2.084 712 N HA -0.140 4.600 4.740 0.000 0.000 0.190 712 N C 2.087 177.679 175.510 0.136 0.000 1.030 712 N CA 1.649 54.737 53.050 0.064 0.000 0.849 712 N CB -0.422 38.100 38.487 0.060 0.000 1.012 712 N HN 0.219 nan 8.380 nan 0.000 0.423 713 S N 1.303 117.058 115.700 0.092 0.000 2.348 713 S HA 0.005 4.476 4.470 0.000 0.000 0.221 713 S C 2.136 176.883 174.600 0.244 0.000 1.033 713 S CA 0.772 59.096 58.200 0.207 0.000 1.010 713 S CB -0.370 62.833 63.200 0.005 0.000 0.891 713 S HN 0.250 nan 8.310 nan 0.000 0.442 714 L N 0.753 121.976 121.223 -0.001 0.000 2.191 714 L HA -0.060 4.280 4.340 0.000 0.000 0.212 714 L C 2.626 179.491 176.870 -0.007 0.000 1.103 714 L CA 1.142 55.922 54.840 -0.100 0.000 0.769 714 L CB -0.478 41.022 42.059 -0.933 0.000 0.908 714 L HN 0.181 nan 8.230 nan 0.000 0.438 715 R N -0.718 119.818 120.500 0.059 0.000 2.153 715 R HA -0.095 4.245 4.340 0.000 0.000 0.218 715 R C 2.251 178.654 176.300 0.172 0.000 1.072 715 R CA 1.007 57.222 56.100 0.192 0.000 0.990 715 R CB -0.179 30.218 30.300 0.163 0.000 0.889 715 R HN 0.257 nan 8.270 nan 0.000 0.452 716 F N 1.259 121.244 119.950 0.059 0.000 2.031 716 F HA -0.159 4.368 4.527 0.000 0.000 0.295 716 F C 2.167 177.927 175.800 -0.066 0.000 1.133 716 F CA 1.583 59.566 58.000 -0.028 0.000 1.188 716 F CB -0.647 38.312 39.000 -0.069 0.000 0.974 716 F HN -0.056 nan 8.300 nan 0.000 0.473 717 A N 0.751 123.823 122.820 0.420 0.000 1.851 717 A HA -0.235 4.085 4.320 0.000 0.000 0.216 717 A C 2.407 179.966 177.584 -0.043 0.000 1.195 717 A CA 3.035 55.214 52.037 0.238 0.000 0.622 717 A CB -1.696 17.656 19.000 0.588 0.000 0.831 717 A HN 0.647 nan 8.150 nan 0.000 0.444 718 S N 1.556 117.227 115.700 -0.049 0.000 2.390 718 S HA -0.405 4.065 4.470 0.000 0.000 0.234 718 S C 1.901 176.428 174.600 -0.122 0.000 1.063 718 S CA 2.301 60.422 58.200 -0.132 0.000 1.108 718 S CB -0.811 62.458 63.200 0.115 0.000 0.975 718 S HN 0.850 nan 8.310 nan 0.000 0.442 719 K N 0.958 121.290 120.400 -0.113 0.000 2.007 719 K HA 0.136 4.456 4.320 0.000 0.000 0.206 719 K C 2.043 178.516 176.600 -0.212 0.000 1.047 719 K CA 1.164 57.354 56.287 -0.161 0.000 0.937 719 K CB -0.959 31.435 32.500 -0.177 0.000 0.718 719 K HN 0.245 nan 8.250 nan 0.000 0.438 720 V N 2.221 121.941 119.914 -0.323 0.000 2.380 720 V HA -0.256 3.864 4.120 0.000 0.000 0.251 720 V C 1.020 177.023 176.094 -0.151 0.000 1.063 720 V CA 1.679 63.783 62.300 -0.328 0.000 1.055 720 V CB -0.850 30.598 31.823 -0.627 0.000 0.657 720 V HN 0.502 nan 8.190 nan 0.000 0.455 721 N N 0.151 118.762 118.700 -0.147 0.000 2.439 721 N HA 0.200 4.940 4.740 0.000 0.000 0.243 721 N C -0.461 174.996 175.510 -0.087 0.000 1.088 721 N CA -0.047 52.937 53.050 -0.110 0.000 0.940 721 N CB 0.341 38.747 38.487 -0.136 0.000 1.180 721 N HN 0.286 nan 8.380 nan 0.000 0.505 722 S N 0.000 115.675 115.700 -0.042 0.000 2.498 722 S HA 0.000 4.470 4.470 0.000 0.000 0.327 722 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 722 S CB 0.000 63.227 63.200 0.045 0.000 0.593 722 S HN 0.000 nan 8.310 nan 0.000 0.517