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 1pyt_1_C DATA FIRST_RESID 410 DATA SEQUENCE SRPSSRVVNG EDAVPYSWSW QVSLQYGAFH HTcGGSLIAP DWVVTAGHcI DATA SEQUENCE STRTYQVVLG EYDRSVLQGS EQVIPIGDLF VHPLWNSNCC GNDIALVKLS DATA SEQUENCE RSAQLGDKVQ LANLPPAGDI LPNEAPcYIS GWGRLXYTGG PLPDKLQEAL DATA SEQUENCE LPVVDYEHcS DWWGITVKKT MVcAGGDTRS GcDGDSGGPL NcPAAGSWQV DATA SEQUENCE HGVTSFVAFG cTIKKPTVFT RVSAFIDWIN ETIASN 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 410 S HA 0.000 nan 4.470 nan 0.000 0.327 410 S C 0.000 174.604 174.600 0.006 0.000 1.055 410 S CA 0.000 58.203 58.200 0.005 0.000 1.107 410 S CB 0.000 63.204 63.200 0.006 0.000 0.593 411 R N 0.493 120.997 120.500 0.006 0.000 4.144 411 R HA -0.064 4.276 4.340 -0.000 0.000 0.299 411 R C -2.925 173.381 176.300 0.010 0.000 0.241 411 R CA 0.641 56.745 56.100 0.007 0.000 1.010 411 R CB -1.969 28.336 30.300 0.007 0.000 1.134 411 R HN 0.425 nan 8.270 nan 0.000 0.493 412 P HA 0.136 nan 4.420 nan 0.000 0.273 412 P C -1.016 176.295 177.300 0.018 0.000 1.319 412 P CA 0.078 63.188 63.100 0.017 0.000 0.885 412 P CB 0.775 32.487 31.700 0.020 0.000 1.015 413 S N 1.851 117.562 115.700 0.018 0.000 2.572 413 S HA 0.154 4.624 4.470 -0.000 0.000 0.279 413 S C 0.586 175.202 174.600 0.025 0.000 1.341 413 S CA -0.549 57.662 58.200 0.019 0.000 1.043 413 S CB 0.099 63.309 63.200 0.017 0.000 0.887 413 S HN 0.408 nan 8.310 nan 0.000 0.516 414 S N 1.680 117.394 115.700 0.024 0.000 2.549 414 S HA 0.102 4.572 4.470 -0.000 0.000 0.286 414 S C 0.611 175.234 174.600 0.038 0.000 1.314 414 S CA -0.484 57.733 58.200 0.029 0.000 1.062 414 S CB 0.133 63.347 63.200 0.023 0.000 0.865 414 S HN 0.642 nan 8.310 nan 0.000 0.498 415 R N 2.582 123.112 120.500 0.050 0.000 2.421 415 R HA 0.178 4.518 4.340 -0.000 0.000 0.305 415 R C -1.289 175.049 176.300 0.064 0.000 1.039 415 R CA 0.061 56.204 56.100 0.072 0.000 1.003 415 R CB 0.000 30.358 30.300 0.096 0.000 0.959 415 R HN 0.399 nan 8.270 nan 0.000 0.427 416 V N 6.614 126.569 119.914 0.068 0.000 2.326 416 V HA 0.206 4.326 4.120 -0.000 0.000 0.281 416 V C -0.333 175.807 176.094 0.076 0.000 1.015 416 V CA -0.820 61.513 62.300 0.055 0.000 0.823 416 V CB 1.566 33.412 31.823 0.038 0.000 1.009 416 V HN 0.540 nan 8.190 nan 0.000 0.436 417 V N 6.399 126.358 119.914 0.074 0.000 2.432 417 V HA 0.512 4.632 4.120 -0.000 0.000 0.271 417 V C 0.101 176.227 176.094 0.053 0.000 1.046 417 V CA -0.197 62.159 62.300 0.092 0.000 0.945 417 V CB 0.740 32.597 31.823 0.056 0.000 0.992 417 V HN 1.164 nan 8.190 nan 0.000 0.471 418 N N 2.731 121.462 118.700 0.052 0.000 3.116 418 N HA 0.734 5.474 4.740 -0.000 0.000 0.244 418 N C 0.106 175.637 175.510 0.035 0.000 1.485 418 N CA -0.364 52.707 53.050 0.035 0.000 0.884 418 N CB 1.524 40.029 38.487 0.029 0.000 1.415 418 N HN 0.931 nan 8.380 nan 0.000 0.524 419 G N 0.575 109.393 108.800 0.031 0.000 2.566 419 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.280 419 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.280 419 G C -0.069 174.854 174.900 0.039 0.000 1.225 419 G CA 0.473 45.592 45.100 0.032 0.000 0.966 419 G HN 0.820 nan 8.290 nan 0.000 0.560 420 E N 1.585 121.808 120.200 0.039 0.000 2.359 420 E HA 0.159 4.509 4.350 -0.000 0.000 0.187 420 E C -0.370 176.255 176.600 0.042 0.000 1.081 420 E CA 0.007 56.436 56.400 0.047 0.000 0.929 420 E CB -0.041 29.686 29.700 0.046 0.000 1.086 420 E HN 0.393 nan 8.360 nan 0.000 0.462 421 D N 1.527 121.954 120.400 0.044 0.000 2.389 421 D HA 0.149 4.789 4.640 -0.000 0.000 0.247 421 D C 0.217 176.575 176.300 0.097 0.000 1.128 421 D CA 0.059 54.097 54.000 0.063 0.000 0.884 421 D CB 0.995 41.865 40.800 0.117 0.000 1.194 421 D HN 0.099 nan 8.370 nan 0.000 0.441 422 A N 1.937 124.836 122.820 0.132 0.000 2.366 422 A HA 0.252 4.572 4.320 -0.000 0.000 0.249 422 A C 0.295 177.882 177.584 0.006 0.000 1.084 422 A CA -0.575 51.519 52.037 0.095 0.000 0.794 422 A CB 0.482 19.577 19.000 0.159 0.000 1.034 422 A HN 0.403 nan 8.150 nan 0.000 0.491 423 V N 3.273 123.087 119.914 -0.166 0.000 2.585 423 V HA 0.097 4.217 4.120 -0.000 0.000 0.296 423 V C -1.926 173.912 176.094 -0.427 0.000 1.035 423 V CA -0.600 61.545 62.300 -0.258 0.000 1.084 423 V CB 0.652 32.308 31.823 -0.278 0.000 0.953 423 V HN 0.733 nan 8.190 nan 0.000 0.483 424 P HA 0.008 nan 4.420 nan 0.000 0.258 424 P C -0.355 176.655 177.300 -0.484 0.000 1.172 424 P CA 0.703 63.182 63.100 -1.035 0.000 0.762 424 P CB -0.115 31.061 31.700 -0.873 0.000 0.764 425 Y N 0.389 120.485 120.300 -0.341 0.000 4.929 425 Y HA -0.350 4.200 4.550 -0.000 0.000 0.253 425 Y C 2.133 177.878 175.900 -0.257 0.000 0.946 425 Y CA 1.300 59.277 58.100 -0.205 0.000 1.905 425 Y CB -2.867 35.502 38.460 -0.151 0.000 1.400 425 Y HN 0.436 nan 8.280 nan 0.000 0.531 426 S N -1.479 114.045 115.700 -0.292 0.000 2.359 426 S HA -0.250 4.219 4.470 -0.000 0.000 0.223 426 S C 0.778 174.980 174.600 -0.664 0.000 1.039 426 S CA 1.418 59.319 58.200 -0.497 0.000 1.042 426 S CB -0.718 62.054 63.200 -0.713 0.000 0.915 426 S HN 0.487 nan 8.310 nan 0.000 0.439 427 W N 3.495 124.470 121.300 -0.542 0.000 1.836 427 W HA 0.442 5.102 4.660 -0.000 0.000 0.449 427 W C 1.348 177.398 176.519 -0.781 0.000 0.787 427 W CA -0.275 56.518 57.345 -0.919 0.000 1.729 427 W CB -0.151 28.860 29.460 -0.748 0.000 1.802 427 W HN 0.456 nan 8.180 nan 0.000 0.257 428 S N -0.700 114.727 115.700 -0.456 0.000 2.603 428 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 428 S C 0.925 175.601 174.600 0.126 0.000 0.972 428 S CA 0.261 58.428 58.200 -0.054 0.000 0.935 428 S CB -0.648 62.614 63.200 0.104 0.000 0.769 428 S HN 0.672 nan 8.310 nan 0.000 0.536 429 W N 0.315 121.726 121.300 0.185 0.000 3.127 429 W HA 0.568 5.228 4.660 -0.000 0.000 0.344 429 W C 0.360 176.977 176.519 0.163 0.000 1.151 429 W CA -0.976 56.467 57.345 0.164 0.000 1.765 429 W CB -0.323 29.231 29.460 0.158 0.000 1.085 429 W HN 0.042 nan 8.180 nan 0.000 0.596 430 Q N 2.312 122.082 119.800 -0.050 0.000 2.395 430 Q HA 0.355 4.695 4.340 -0.000 0.000 0.271 430 Q C -0.772 175.357 176.000 0.214 0.000 1.026 430 Q CA 0.460 56.289 55.803 0.043 0.000 0.900 430 Q CB 1.101 29.787 28.738 -0.088 0.000 1.266 430 Q HN 0.152 nan 8.270 nan 0.000 0.430 431 V N 2.054 122.137 119.914 0.281 0.000 3.114 431 V HA 0.584 4.704 4.120 -0.000 0.000 0.308 431 V C -1.223 175.076 176.094 0.341 0.000 1.168 431 V CA -0.767 61.697 62.300 0.273 0.000 1.015 431 V CB 2.628 34.573 31.823 0.204 0.000 1.050 431 V HN 0.771 nan 8.190 nan 0.000 0.433 432 S N 2.197 118.026 115.700 0.214 0.000 2.596 432 S HA 0.655 5.125 4.470 -0.000 0.000 0.318 432 S C -1.229 173.432 174.600 0.102 0.000 1.097 432 S CA -0.395 57.914 58.200 0.182 0.000 1.080 432 S CB 0.980 64.121 63.200 -0.098 0.000 0.991 432 S HN 0.578 nan 8.310 nan 0.000 0.471 433 L N 5.406 126.681 121.223 0.086 0.000 2.265 433 L HA 0.567 4.907 4.340 -0.000 0.000 0.288 433 L C -0.484 176.435 176.870 0.081 0.000 1.058 433 L CA 0.488 55.359 54.840 0.052 0.000 0.809 433 L CB 1.085 43.137 42.059 -0.011 0.000 1.179 433 L HN 0.716 nan 8.230 nan 0.000 0.429 434 Q N 3.718 123.612 119.800 0.156 0.000 2.375 434 Q HA 0.422 4.762 4.340 -0.000 0.000 0.271 434 Q C -1.281 174.989 176.000 0.449 0.000 1.074 434 Q CA -0.685 55.225 55.803 0.178 0.000 0.808 434 Q CB 2.331 31.101 28.738 0.053 0.000 1.327 434 Q HN 0.645 nan 8.270 nan 0.000 0.441 435 Y N -1.263 119.240 120.300 0.338 0.000 2.613 435 Y HA 0.644 5.194 4.550 -0.000 0.000 0.359 435 Y C 1.545 177.461 175.900 0.027 0.000 1.289 435 Y CA -0.582 57.578 58.100 0.101 0.000 1.460 435 Y CB -0.612 37.770 38.460 -0.131 0.000 1.622 435 Y HN 0.633 nan 8.280 nan 0.000 0.631 436 G N -0.044 108.690 108.800 -0.111 0.000 2.697 436 G HA2 0.002 3.962 3.960 -0.000 0.000 0.223 436 G HA3 0.002 3.962 3.960 -0.000 0.000 0.223 436 G C 0.274 175.064 174.900 -0.184 0.000 1.083 436 G CA 0.998 46.021 45.100 -0.128 0.000 0.722 436 G HN 0.945 nan 8.290 nan 0.000 0.604 437 A N -1.026 121.653 122.820 -0.234 0.000 2.374 437 A HA 0.761 5.081 4.320 -0.000 0.000 0.317 437 A C -1.030 176.177 177.584 -0.628 0.000 1.094 437 A CA -0.825 51.017 52.037 -0.325 0.000 0.765 437 A CB 1.214 20.058 19.000 -0.261 0.000 1.268 437 A HN 0.019 nan 8.150 nan 0.000 0.438 438 F N 1.415 121.084 119.950 -0.468 0.000 2.371 438 F HA 0.469 4.996 4.527 -0.000 0.000 0.329 438 F C 0.807 176.109 175.800 -0.828 0.000 1.107 438 F CA 0.552 58.255 58.000 -0.494 0.000 1.137 438 F CB 1.208 40.061 39.000 -0.245 0.000 1.214 438 F HN 0.470 nan 8.300 nan 0.000 0.536 439 H N 0.037 118.953 119.070 -0.258 0.000 2.759 439 H HA 0.139 4.695 4.556 -0.000 0.000 0.354 439 H C -1.081 174.037 175.328 -0.349 0.000 1.074 439 H CA -0.883 54.929 56.048 -0.393 0.000 1.226 439 H CB 1.432 30.784 29.762 -0.682 0.000 1.648 439 H HN 0.641 nan 8.280 nan 0.000 0.529 440 H N 1.338 120.311 119.070 -0.161 0.000 3.034 440 H HA 0.003 4.559 4.556 -0.000 0.000 0.324 440 H C 0.554 175.855 175.328 -0.045 0.000 1.015 440 H CA 1.233 57.197 56.048 -0.140 0.000 1.429 440 H CB 0.861 30.481 29.762 -0.236 0.000 1.429 440 H HN 0.700 nan 8.280 nan 0.000 0.585 441 T N 2.988 117.221 114.554 -0.535 0.000 3.010 441 T HA 0.253 4.603 4.350 -0.000 0.000 0.253 441 T C -0.514 173.986 174.700 -0.334 0.000 0.939 441 T CA 0.525 62.471 62.100 -0.256 0.000 0.910 441 T CB 0.165 69.145 68.868 0.188 0.000 1.226 441 T HN 0.629 nan 8.240 nan 0.000 0.508 442 c N 0.125 118.445 118.600 -0.467 0.000 3.288 442 c HA 0.800 5.370 4.570 -0.000 0.000 0.318 442 c C 0.745 174.859 174.090 0.040 0.000 1.356 442 c CA -1.055 55.175 56.329 -0.165 0.000 1.359 442 c CB 1.227 43.671 42.510 -0.109 0.000 1.688 442 c HN 0.541 nan 8.230 nan 0.000 0.467 443 G N -0.272 108.629 108.800 0.168 0.000 2.535 443 G HA2 0.787 4.747 3.960 -0.000 0.000 0.303 443 G HA3 0.787 4.747 3.960 -0.000 0.000 0.303 443 G C -0.294 174.709 174.900 0.172 0.000 1.237 443 G CA 0.196 45.465 45.100 0.281 0.000 0.986 443 G HN 1.486 nan 8.290 nan 0.000 0.494 444 G N -1.822 107.095 108.800 0.195 0.000 2.466 444 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 444 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 444 G C -1.282 173.748 174.900 0.216 0.000 1.460 444 G CA -0.344 44.855 45.100 0.165 0.000 0.791 444 G HN 0.987 nan 8.290 nan 0.000 0.505 445 S N -0.359 115.480 115.700 0.232 0.000 2.561 445 S HA 0.463 4.933 4.470 -0.000 0.000 0.303 445 S C -0.570 174.194 174.600 0.273 0.000 1.110 445 S CA -0.561 57.837 58.200 0.330 0.000 1.034 445 S CB 1.781 65.208 63.200 0.377 0.000 1.010 445 S HN 0.877 nan 8.310 nan 0.000 0.482 446 L N 4.458 125.866 121.223 0.308 0.000 2.515 446 L HA 0.248 4.588 4.340 -0.000 0.000 0.281 446 L C 0.549 177.541 176.870 0.204 0.000 1.131 446 L CA 0.047 55.032 54.840 0.243 0.000 0.905 446 L CB -0.250 41.957 42.059 0.248 0.000 1.246 446 L HN 0.757 nan 8.230 nan 0.000 0.463 447 I N 2.299 122.969 120.570 0.167 0.000 3.860 447 I HA 0.587 4.757 4.170 -0.000 0.000 0.319 447 I C 0.620 176.798 176.117 0.101 0.000 1.279 447 I CA 0.403 61.764 61.300 0.101 0.000 1.220 447 I CB -0.503 37.539 38.000 0.070 0.000 1.027 447 I HN 0.488 nan 8.210 nan 0.000 0.428 448 A N 0.055 122.977 122.820 0.171 0.000 2.574 448 A HA 0.701 5.021 4.320 -0.000 0.000 0.297 448 A C -2.224 175.481 177.584 0.202 0.000 1.062 448 A CA -1.060 51.088 52.037 0.186 0.000 0.686 448 A CB 0.507 19.656 19.000 0.248 0.000 1.285 448 A HN -0.106 nan 8.150 nan 0.000 0.403 449 P HA -0.224 nan 4.420 nan 0.000 0.222 449 P C 0.037 177.394 177.300 0.096 0.000 1.155 449 P CA 2.461 65.631 63.100 0.117 0.000 0.890 449 P CB 0.052 31.813 31.700 0.101 0.000 0.790 450 D N -4.940 115.529 120.400 0.115 0.000 2.895 450 D HA 0.276 4.916 4.640 -0.000 0.000 0.350 450 D C -0.862 175.266 176.300 -0.287 0.000 1.389 450 D CA -0.477 53.488 54.000 -0.059 0.000 0.812 450 D CB -0.684 40.043 40.800 -0.122 0.000 1.164 450 D HN 0.185 nan 8.370 nan 0.000 0.455 451 W N -0.036 121.290 121.300 0.043 0.000 3.256 451 W HA 0.657 5.317 4.660 -0.000 0.000 0.324 451 W C -1.223 175.331 176.519 0.058 0.000 1.196 451 W CA -0.952 56.421 57.345 0.046 0.000 1.206 451 W CB 2.013 31.480 29.460 0.011 0.000 1.385 451 W HN -0.237 nan 8.180 nan 0.000 0.522 452 V N 2.964 123.055 119.914 0.295 0.000 2.841 452 V HA 0.605 4.725 4.120 -0.000 0.000 0.310 452 V C -1.182 175.044 176.094 0.220 0.000 1.090 452 V CA -1.129 61.300 62.300 0.214 0.000 0.930 452 V CB 2.195 34.101 31.823 0.138 0.000 1.014 452 V HN 0.325 nan 8.190 nan 0.000 0.425 453 V N 4.366 124.390 119.914 0.184 0.000 2.513 453 V HA 0.917 5.037 4.120 -0.000 0.000 0.299 453 V C -0.213 175.950 176.094 0.115 0.000 1.035 453 V CA 0.524 62.922 62.300 0.163 0.000 0.889 453 V CB 1.896 33.810 31.823 0.152 0.000 0.988 453 V HN 1.112 nan 8.190 nan 0.000 0.440 454 T N 4.301 118.895 114.554 0.066 0.000 2.711 454 T HA 0.726 5.076 4.350 -0.000 0.000 0.302 454 T C -0.466 174.178 174.700 -0.095 0.000 1.373 454 T CA 0.116 62.213 62.100 -0.006 0.000 1.000 454 T CB 1.501 70.348 68.868 -0.035 0.000 1.483 454 T HN 1.450 nan 8.240 nan 0.000 0.499 455 A N 0.196 122.897 122.820 -0.198 0.000 2.386 455 A HA 0.578 4.897 4.320 -0.000 0.000 0.248 455 A C 1.565 178.889 177.584 -0.432 0.000 1.082 455 A CA 0.390 52.228 52.037 -0.332 0.000 0.789 455 A CB -0.219 18.528 19.000 -0.421 0.000 1.025 455 A HN 1.141 nan 8.150 nan 0.000 0.490 456 G N -0.087 108.379 108.800 -0.557 0.000 2.448 456 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.218 456 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.218 456 G C 1.180 175.744 174.900 -0.560 0.000 1.135 456 G CA 1.110 45.840 45.100 -0.616 0.000 0.784 456 G HN 1.036 nan 8.290 nan 0.000 0.543 457 H N -0.949 117.739 119.070 -0.636 0.000 2.555 457 H HA 0.063 4.619 4.556 -0.000 0.000 0.269 457 H C 1.517 176.797 175.328 -0.080 0.000 0.988 457 H CA 0.805 56.711 56.048 -0.237 0.000 1.178 457 H CB -0.689 28.965 29.762 -0.181 0.000 1.373 457 H HN 0.251 nan 8.280 nan 0.000 0.588 458 c N 1.721 120.034 118.600 -0.478 0.000 2.539 458 c HA 0.191 4.761 4.570 -0.000 0.000 0.271 458 c C 0.814 174.821 174.090 -0.139 0.000 1.412 458 c CA -0.439 55.714 56.329 -0.292 0.000 1.729 458 c CB -0.944 41.355 42.510 -0.353 0.000 1.739 458 c HN 0.372 nan 8.230 nan 0.000 0.570 459 I N 0.828 121.337 120.570 -0.102 0.000 2.353 459 I HA 0.266 4.436 4.170 -0.000 0.000 0.293 459 I C 0.262 176.469 176.117 0.150 0.000 0.992 459 I CA 0.302 61.578 61.300 -0.039 0.000 1.268 459 I CB 0.964 38.937 38.000 -0.046 0.000 1.387 459 I HN -0.089 nan 8.210 nan 0.000 0.478 460 S N 3.686 119.568 115.700 0.304 0.000 2.718 460 S HA 0.208 4.678 4.470 -0.000 0.000 0.294 460 S C 0.628 175.364 174.600 0.227 0.000 1.157 460 S CA -0.586 57.741 58.200 0.213 0.000 1.121 460 S CB 0.328 63.614 63.200 0.143 0.000 1.015 460 S HN 0.745 nan 8.310 nan 0.000 0.479 461 T N 3.394 118.042 114.554 0.156 0.000 4.129 461 T HA -0.026 4.324 4.350 -0.000 0.000 0.264 461 T C 0.563 175.314 174.700 0.084 0.000 0.961 461 T CA -0.108 62.066 62.100 0.123 0.000 1.846 461 T CB -1.143 67.776 68.868 0.084 0.000 1.170 461 T HN 0.784 nan 8.240 nan 0.000 0.583 462 R N -0.915 119.554 120.500 -0.052 0.000 3.185 462 R HA -0.148 4.192 4.340 -0.000 0.000 0.638 462 R C -0.529 175.649 176.300 -0.203 0.000 0.489 462 R CA 0.891 56.870 56.100 -0.201 0.000 1.925 462 R CB -1.657 28.401 30.300 -0.405 0.000 0.855 462 R HN 0.495 nan 8.270 nan 0.000 0.610 463 T N 1.510 115.949 114.554 -0.192 0.000 2.799 463 T HA 0.538 4.888 4.350 -0.000 0.000 0.286 463 T C -0.585 174.128 174.700 0.021 0.000 0.973 463 T CA -0.273 61.827 62.100 -0.000 0.000 1.035 463 T CB 0.409 69.323 68.868 0.076 0.000 0.932 463 T HN 0.292 nan 8.240 nan 0.000 0.469 464 Y N 1.370 121.834 120.300 0.273 0.000 2.598 464 Y HA 0.602 5.152 4.550 -0.000 0.000 0.340 464 Y C 0.277 176.166 175.900 -0.017 0.000 1.038 464 Y CA -1.007 57.221 58.100 0.214 0.000 1.100 464 Y CB 1.958 40.477 38.460 0.099 0.000 1.281 464 Y HN 0.657 nan 8.280 nan 0.000 0.488 465 Q N -0.014 119.788 119.800 0.003 0.000 2.472 465 Q HA 0.708 5.048 4.340 -0.000 0.000 0.281 465 Q C -2.136 173.785 176.000 -0.131 0.000 0.997 465 Q CA -1.246 54.400 55.803 -0.261 0.000 0.828 465 Q CB 2.365 30.631 28.738 -0.787 0.000 1.443 465 Q HN 0.576 nan 8.270 nan 0.000 0.390 466 V N -0.739 119.110 119.914 -0.108 0.000 2.680 466 V HA 0.878 4.998 4.120 -0.000 0.000 0.309 466 V C -0.963 175.099 176.094 -0.054 0.000 1.052 466 V CA -0.608 61.666 62.300 -0.043 0.000 0.908 466 V CB 1.854 33.681 31.823 0.006 0.000 1.001 466 V HN 0.675 nan 8.190 nan 0.000 0.431 467 V N 5.774 125.674 119.914 -0.023 0.000 2.417 467 V HA 0.578 4.698 4.120 -0.000 0.000 0.291 467 V C -0.171 175.961 176.094 0.063 0.000 1.024 467 V CA -0.398 61.893 62.300 -0.015 0.000 0.861 467 V CB 1.155 32.941 31.823 -0.062 0.000 0.985 467 V HN 0.858 nan 8.190 nan 0.000 0.436 468 L N 3.109 124.377 121.223 0.075 0.000 2.334 468 L HA 0.847 5.187 4.340 -0.000 0.000 0.273 468 L C 1.066 178.028 176.870 0.154 0.000 1.013 468 L CA -0.223 54.693 54.840 0.126 0.000 0.816 468 L CB 1.542 43.662 42.059 0.102 0.000 1.278 468 L HN 0.855 nan 8.230 nan 0.000 0.431 469 G N 0.735 109.669 108.800 0.223 0.000 2.246 469 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.273 469 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.273 469 G C -0.223 174.935 174.900 0.430 0.000 1.055 469 G CA 0.273 45.566 45.100 0.321 0.000 0.851 469 G HN 0.662 nan 8.290 nan 0.000 0.500 470 E N -1.417 118.991 120.200 0.348 0.000 2.202 470 E HA 0.758 5.108 4.350 -0.000 0.000 0.272 470 E C 0.297 177.103 176.600 0.343 0.000 0.951 470 E CA -1.084 55.494 56.400 0.297 0.000 0.813 470 E CB 1.099 30.901 29.700 0.170 0.000 1.151 470 E HN 0.330 nan 8.360 nan 0.000 0.398 471 Y N 1.954 122.310 120.300 0.094 0.000 3.199 471 Y HA 0.310 4.860 4.550 -0.000 0.000 0.211 471 Y C -0.618 175.383 175.900 0.169 0.000 0.959 471 Y CA -0.000 58.100 58.100 -0.000 0.000 1.528 471 Y CB 0.494 38.733 38.460 -0.369 0.000 1.487 471 Y HN 0.548 nan 8.280 nan 0.000 0.403 472 D N 1.508 121.898 120.400 -0.016 0.000 2.443 472 D HA 0.232 4.872 4.640 -0.000 0.000 0.221 472 D C 0.403 176.675 176.300 -0.047 0.000 1.097 472 D CA -0.148 53.792 54.000 -0.100 0.000 0.865 472 D CB 0.994 41.761 40.800 -0.054 0.000 1.034 472 D HN 0.385 nan 8.370 nan 0.000 0.511 473 R N 1.177 121.607 120.500 -0.117 0.000 2.328 473 R HA -0.064 4.275 4.340 -0.000 0.000 0.207 473 R C 1.616 177.845 176.300 -0.120 0.000 1.056 473 R CA 0.737 56.719 56.100 -0.196 0.000 1.016 473 R CB 0.108 30.166 30.300 -0.404 0.000 0.872 473 R HN 0.309 nan 8.270 nan 0.000 0.471 474 S N -1.053 114.600 115.700 -0.078 0.000 2.540 474 S HA 0.155 4.625 4.470 -0.000 0.000 0.218 474 S C 0.294 174.879 174.600 -0.025 0.000 0.977 474 S CA -0.524 57.646 58.200 -0.050 0.000 0.918 474 S CB 0.678 63.853 63.200 -0.042 0.000 0.806 474 S HN -0.086 nan 8.310 nan 0.000 0.496 475 V N 1.961 121.867 119.914 -0.012 0.000 2.655 475 V HA 0.389 4.509 4.120 -0.000 0.000 0.301 475 V C -0.429 175.685 176.094 0.033 0.000 1.082 475 V CA -0.834 61.475 62.300 0.014 0.000 0.899 475 V CB 1.675 33.517 31.823 0.031 0.000 1.014 475 V HN 0.375 nan 8.190 nan 0.000 0.429 476 L N 3.910 125.148 121.223 0.026 0.000 2.490 476 L HA 0.190 4.529 4.340 -0.000 0.000 0.274 476 L C 0.997 177.903 176.870 0.061 0.000 1.201 476 L CA 0.761 55.623 54.840 0.036 0.000 0.869 476 L CB 0.581 42.653 42.059 0.021 0.000 1.123 476 L HN 0.784 nan 8.230 nan 0.000 0.484 477 Q N 1.522 121.374 119.800 0.087 0.000 2.140 477 Q HA 0.219 4.559 4.340 -0.000 0.000 0.227 477 Q C 1.170 177.218 176.000 0.081 0.000 0.798 477 Q CA 0.443 56.312 55.803 0.110 0.000 0.987 477 Q CB 1.371 30.225 28.738 0.194 0.000 1.161 477 Q HN 1.025 nan 8.270 nan 0.000 0.480 478 G N 0.352 109.187 108.800 0.058 0.000 2.217 478 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.246 478 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.246 478 G C 1.058 175.963 174.900 0.009 0.000 0.990 478 G CA 0.656 45.771 45.100 0.025 0.000 0.627 478 G HN 0.302 nan 8.290 nan 0.000 0.522 479 S N 0.530 116.247 115.700 0.028 0.000 2.486 479 S HA 0.249 4.719 4.470 -0.000 0.000 0.220 479 S C 0.765 175.398 174.600 0.055 0.000 1.011 479 S CA 0.664 58.853 58.200 -0.018 0.000 0.921 479 S CB 0.260 63.377 63.200 -0.139 0.000 0.785 479 S HN 0.688 nan 8.310 nan 0.000 0.517 480 E N 2.067 122.323 120.200 0.093 0.000 2.413 480 E HA 0.192 4.542 4.350 -0.000 0.000 0.263 480 E C -0.140 176.483 176.600 0.039 0.000 1.015 480 E CA 0.572 57.021 56.400 0.082 0.000 0.916 480 E CB 0.266 30.003 29.700 0.062 0.000 0.947 480 E HN 0.320 nan 8.360 nan 0.000 0.440 481 Q N 0.750 120.570 119.800 0.034 0.000 2.323 481 Q HA 0.481 4.821 4.340 -0.000 0.000 0.271 481 Q C -1.371 174.623 176.000 -0.010 0.000 1.048 481 Q CA -0.990 54.820 55.803 0.011 0.000 0.792 481 Q CB 2.307 31.057 28.738 0.020 0.000 1.280 481 Q HN 0.460 nan 8.270 nan 0.000 0.441 482 V N 0.374 120.267 119.914 -0.036 0.000 2.417 482 V HA 0.692 4.812 4.120 -0.000 0.000 0.291 482 V C -0.517 175.526 176.094 -0.085 0.000 1.024 482 V CA -0.600 61.652 62.300 -0.079 0.000 0.861 482 V CB 1.047 32.810 31.823 -0.100 0.000 0.985 482 V HN 0.698 nan 8.190 nan 0.000 0.436 483 I N 6.212 126.720 120.570 -0.104 0.000 2.411 483 I HA 0.461 4.631 4.170 -0.000 0.000 0.284 483 I C -2.571 173.468 176.117 -0.130 0.000 1.012 483 I CA -2.101 59.144 61.300 -0.093 0.000 1.119 483 I CB 2.607 40.571 38.000 -0.060 0.000 1.261 483 I HN 0.437 nan 8.210 nan 0.000 0.448 484 P HA 0.173 nan 4.420 nan 0.000 0.271 484 P C -0.515 176.748 177.300 -0.061 0.000 1.216 484 P CA -0.063 62.968 63.100 -0.115 0.000 0.771 484 P CB 0.700 32.366 31.700 -0.057 0.000 0.864 485 I N 1.810 122.369 120.570 -0.019 0.000 3.660 485 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 485 I C 2.029 178.156 176.117 0.016 0.000 1.266 485 I CA -0.871 60.427 61.300 -0.002 0.000 0.987 485 I CB -0.750 37.273 38.000 0.038 0.000 1.417 485 I HN 0.468 nan 8.210 nan 0.000 0.590 486 G N 0.965 109.725 108.800 -0.067 0.000 3.660 486 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.202 486 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.202 486 G C 0.541 175.263 174.900 -0.297 0.000 1.170 486 G CA 0.564 45.584 45.100 -0.133 0.000 0.769 486 G HN 0.589 nan 8.290 nan 0.000 0.644 487 D N -0.727 119.505 120.400 -0.280 0.000 2.339 487 D HA 0.088 4.728 4.640 -0.000 0.000 0.217 487 D C 1.229 177.206 176.300 -0.538 0.000 1.050 487 D CA -0.155 53.602 54.000 -0.405 0.000 0.856 487 D CB 0.346 41.019 40.800 -0.213 0.000 0.922 487 D HN 0.109 nan 8.370 nan 0.000 0.518 488 L N -0.125 120.835 121.223 -0.439 0.000 2.475 488 L HA 0.226 4.566 4.340 -0.000 0.000 0.253 488 L C -0.002 176.583 176.870 -0.474 0.000 1.198 488 L CA 0.231 54.910 54.840 -0.269 0.000 0.814 488 L CB -0.033 41.953 42.059 -0.122 0.000 1.134 488 L HN -0.097 nan 8.230 nan 0.000 0.478 489 F N 0.020 120.074 119.950 0.173 0.000 3.020 489 F HA 0.219 4.746 4.527 -0.000 0.000 0.389 489 F C -0.073 175.954 175.800 0.379 0.000 1.265 489 F CA -0.640 57.521 58.000 0.267 0.000 1.195 489 F CB 0.542 39.718 39.000 0.293 0.000 2.250 489 F HN -0.040 nan 8.300 nan 0.000 0.627 490 V N 0.687 120.849 119.914 0.413 0.000 2.811 490 V HA 0.014 4.134 4.120 -0.000 0.000 0.302 490 V C 0.788 177.115 176.094 0.389 0.000 1.063 490 V CA -0.301 62.206 62.300 0.345 0.000 1.088 490 V CB 0.486 32.461 31.823 0.254 0.000 0.982 490 V HN 0.514 nan 8.190 nan 0.000 0.485 491 H N 6.536 125.594 119.070 -0.021 0.000 2.948 491 H HA 0.076 4.632 4.556 -0.000 0.000 0.351 491 H C -1.741 173.569 175.328 -0.030 0.000 1.079 491 H CA -0.696 55.092 56.048 -0.435 0.000 1.407 491 H CB 0.994 30.253 29.762 -0.838 0.000 1.373 491 H HN 0.390 nan 8.280 nan 0.000 0.605 492 P HA -0.028 nan 4.420 nan 0.000 0.231 492 P C 0.800 178.084 177.300 -0.026 0.000 1.168 492 P CA 0.933 63.983 63.100 -0.082 0.000 0.779 492 P CB 0.421 32.062 31.700 -0.100 0.000 0.844 493 L N -2.622 118.625 121.223 0.039 0.000 2.607 493 L HA 0.155 4.495 4.340 -0.000 0.000 0.228 493 L C 0.869 177.839 176.870 0.167 0.000 1.123 493 L CA -0.381 54.550 54.840 0.152 0.000 0.890 493 L CB -0.160 42.053 42.059 0.256 0.000 1.103 493 L HN 0.165 nan 8.230 nan 0.000 0.468 494 W N 2.752 124.088 121.300 0.059 0.000 2.368 494 W HA 0.066 4.726 4.660 -0.000 0.000 0.316 494 W C -0.494 176.033 176.519 0.013 0.000 1.375 494 W CA -0.135 57.217 57.345 0.011 0.000 1.261 494 W CB 0.558 30.009 29.460 -0.015 0.000 1.298 494 W HN 0.077 nan 8.180 nan 0.000 0.539 495 N N 3.437 121.473 118.700 -1.107 0.000 2.569 495 N HA 0.111 4.851 4.740 -0.000 0.000 0.254 495 N C 0.219 174.935 175.510 -1.323 0.000 1.004 495 N CA -0.409 52.050 53.050 -0.985 0.000 0.904 495 N CB 1.463 39.673 38.487 -0.461 0.000 1.165 495 N HN 0.242 nan 8.380 nan 0.000 0.513 496 S N 2.346 117.382 115.700 -1.106 0.000 2.547 496 S HA -0.175 4.295 4.470 -0.000 0.000 0.255 496 S C 1.099 175.506 174.600 -0.321 0.000 0.977 496 S CA 1.090 58.981 58.200 -0.516 0.000 0.960 496 S CB -0.480 62.661 63.200 -0.098 0.000 0.746 496 S HN 0.783 nan 8.310 nan 0.000 0.532 497 N N -1.042 117.445 118.700 -0.355 0.000 2.205 497 N HA 0.260 5.000 4.740 -0.000 0.000 0.201 497 N C 0.060 175.443 175.510 -0.211 0.000 1.128 497 N CA -0.022 52.898 53.050 -0.216 0.000 0.867 497 N CB 0.603 38.991 38.487 -0.165 0.000 0.996 497 N HN 0.347 nan 8.380 nan 0.000 0.503 498 C N -2.915 116.211 119.300 -0.290 0.000 3.274 498 C HA 0.483 4.943 4.460 -0.000 0.000 0.371 498 C C 0.316 175.183 174.990 -0.205 0.000 2.432 498 C CA -0.224 58.668 59.018 -0.209 0.000 1.291 498 C CB 0.932 28.571 27.740 -0.168 0.000 2.851 498 C HN 0.468 nan 8.230 nan 0.000 0.456 499 C N 0.663 119.984 119.300 0.035 0.000 5.916 499 C HA 0.224 4.684 4.460 -0.000 0.000 0.210 499 C C 1.123 176.195 174.990 0.138 0.000 1.198 499 C CA 1.040 60.094 59.018 0.059 0.000 1.075 499 C CB -2.176 25.566 27.740 0.003 0.000 2.224 499 C HN 2.692 nan 8.230 nan 0.000 0.657 500 G N 0.427 109.357 108.800 0.217 0.000 2.542 500 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.235 500 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.235 500 G C 0.089 175.164 174.900 0.292 0.000 1.286 500 G CA 0.582 45.837 45.100 0.259 0.000 0.904 500 G HN 1.356 nan 8.290 nan 0.000 0.577 501 N N -0.249 118.580 118.700 0.216 0.000 2.708 501 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 501 N C 0.084 175.514 175.510 -0.134 0.000 1.123 501 N CA 1.683 54.718 53.050 -0.025 0.000 0.739 501 N CB -0.711 37.875 38.487 0.166 0.000 1.113 501 N HN 0.961 nan 8.380 nan 0.000 0.561 502 D N 1.305 121.624 120.400 -0.135 0.000 2.551 502 D HA 0.432 5.071 4.640 -0.000 0.000 0.223 502 D C 0.182 176.157 176.300 -0.543 0.000 1.144 502 D CA 0.006 53.723 54.000 -0.471 0.000 1.025 502 D CB -0.370 40.147 40.800 -0.472 0.000 1.085 502 D HN 0.470 nan 8.370 nan 0.000 0.506 503 I N 0.613 120.835 120.570 -0.580 0.000 3.279 503 I HA 0.794 4.964 4.170 -0.000 0.000 0.315 503 I C -1.700 174.271 176.117 -0.244 0.000 1.187 503 I CA -0.737 60.293 61.300 -0.450 0.000 0.953 503 I CB 1.907 39.529 38.000 -0.630 0.000 1.279 503 I HN 0.275 nan 8.210 nan 0.000 0.465 504 A N 3.337 126.179 122.820 0.038 0.000 2.549 504 A HA 0.723 5.043 4.320 -0.000 0.000 0.291 504 A C -2.493 175.309 177.584 0.364 0.000 1.034 504 A CA -0.419 51.794 52.037 0.293 0.000 0.655 504 A CB 1.232 20.292 19.000 0.099 0.000 1.299 504 A HN 0.464 nan 8.150 nan 0.000 0.427 505 L N 0.170 121.669 121.223 0.461 0.000 2.388 505 L HA 0.791 5.131 4.340 -0.000 0.000 0.264 505 L C -0.468 176.653 176.870 0.418 0.000 0.998 505 L CA -0.607 54.478 54.840 0.407 0.000 0.817 505 L CB 2.025 44.317 42.059 0.388 0.000 1.338 505 L HN 1.341 nan 8.230 nan 0.000 0.414 506 V N 0.949 121.043 119.914 0.299 0.000 2.483 506 V HA 0.595 4.715 4.120 -0.000 0.000 0.297 506 V C -0.560 175.547 176.094 0.022 0.000 1.027 506 V CA -0.765 61.615 62.300 0.134 0.000 0.855 506 V CB 1.540 33.361 31.823 -0.003 0.000 0.995 506 V HN 0.778 nan 8.190 nan 0.000 0.424 507 K N 6.210 126.495 120.400 -0.191 0.000 2.297 507 K HA 0.545 4.865 4.320 -0.000 0.000 0.286 507 K C -0.513 175.851 176.600 -0.395 0.000 1.053 507 K CA -0.600 55.264 56.287 -0.705 0.000 0.940 507 K CB 0.824 32.692 32.500 -1.053 0.000 1.019 507 K HN 0.886 nan 8.250 nan 0.000 0.475 508 L N 3.814 124.823 121.223 -0.356 0.000 2.426 508 L HA 0.040 4.380 4.340 -0.000 0.000 0.271 508 L C 1.729 178.491 176.870 -0.180 0.000 1.169 508 L CA -0.334 54.390 54.840 -0.193 0.000 0.836 508 L CB 1.261 43.248 42.059 -0.121 0.000 1.112 508 L HN 0.895 nan 8.230 nan 0.000 0.465 509 S N 1.798 117.427 115.700 -0.117 0.000 2.402 509 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 509 S C 0.691 175.248 174.600 -0.071 0.000 1.021 509 S CA 0.467 58.614 58.200 -0.089 0.000 0.974 509 S CB -0.131 63.032 63.200 -0.061 0.000 0.800 509 S HN 0.772 nan 8.310 nan 0.000 0.484 510 R N 0.499 120.960 120.500 -0.064 0.000 2.621 510 R HA 0.696 5.036 4.340 -0.000 0.000 0.284 510 R C -0.788 175.488 176.300 -0.040 0.000 0.998 510 R CA -0.397 55.677 56.100 -0.043 0.000 0.895 510 R CB 1.141 31.423 30.300 -0.030 0.000 1.195 510 R HN -0.033 nan 8.270 nan 0.000 0.450 511 S N 1.773 117.457 115.700 -0.026 0.000 2.579 511 S HA 0.491 4.961 4.470 -0.000 0.000 0.275 511 S C 0.176 174.780 174.600 0.006 0.000 1.345 511 S CA 0.089 58.284 58.200 -0.010 0.000 1.031 511 S CB 0.220 63.425 63.200 0.008 0.000 0.892 511 S HN 0.826 nan 8.310 nan 0.000 0.529 512 A N 3.998 126.832 122.820 0.023 0.000 2.483 512 A HA 0.222 4.542 4.320 -0.000 0.000 0.238 512 A C 0.147 177.752 177.584 0.035 0.000 1.070 512 A CA -0.076 51.983 52.037 0.037 0.000 0.770 512 A CB 0.129 19.167 19.000 0.064 0.000 1.008 512 A HN 0.792 nan 8.150 nan 0.000 0.497 513 Q N 1.899 121.718 119.800 0.031 0.000 2.406 513 Q HA 0.307 4.647 4.340 -0.000 0.000 0.242 513 Q C -0.744 175.276 176.000 0.034 0.000 1.036 513 Q CA 0.098 55.916 55.803 0.024 0.000 0.904 513 Q CB 0.963 29.708 28.738 0.012 0.000 1.244 513 Q HN 0.635 nan 8.270 nan 0.000 0.478 514 L N 1.465 122.713 121.223 0.041 0.000 2.380 514 L HA 0.596 4.936 4.340 -0.000 0.000 0.273 514 L C 0.866 177.757 176.870 0.035 0.000 1.138 514 L CA -0.117 54.754 54.840 0.052 0.000 0.832 514 L CB 0.868 42.964 42.059 0.060 0.000 1.124 514 L HN 0.675 nan 8.230 nan 0.000 0.454 515 G N 1.069 109.890 108.800 0.035 0.000 2.677 515 G HA2 0.088 4.048 3.960 -0.000 0.000 0.283 515 G HA3 0.088 4.048 3.960 -0.000 0.000 0.283 515 G C 0.003 174.911 174.900 0.014 0.000 1.221 515 G CA 0.210 45.319 45.100 0.013 0.000 0.851 515 G HN 0.598 nan 8.290 nan 0.000 0.504 516 D N -0.177 120.215 120.400 -0.014 0.000 2.183 516 D HA -0.041 4.599 4.640 -0.000 0.000 0.203 516 D C 1.600 177.882 176.300 -0.029 0.000 0.969 516 D CA 0.787 54.777 54.000 -0.017 0.000 0.842 516 D CB 0.289 41.065 40.800 -0.039 0.000 0.957 516 D HN 0.345 nan 8.370 nan 0.000 0.484 517 K N -0.106 120.248 120.400 -0.078 0.000 2.314 517 K HA 0.143 4.463 4.320 -0.000 0.000 0.198 517 K C -0.012 176.593 176.600 0.009 0.000 1.045 517 K CA 0.101 56.309 56.287 -0.130 0.000 0.988 517 K CB 1.076 33.333 32.500 -0.406 0.000 0.783 517 K HN -0.005 nan 8.250 nan 0.000 0.484 518 V N 1.368 121.309 119.914 0.046 0.000 2.588 518 V HA 0.333 4.452 4.120 -0.000 0.000 0.304 518 V C -0.855 175.325 176.094 0.143 0.000 1.042 518 V CA -0.837 61.532 62.300 0.115 0.000 0.877 518 V CB 1.745 33.625 31.823 0.096 0.000 0.996 518 V HN 0.098 nan 8.190 nan 0.000 0.425 519 Q N 2.877 122.811 119.800 0.224 0.000 2.482 519 Q HA 0.587 4.927 4.340 -0.000 0.000 0.286 519 Q C -1.490 174.700 176.000 0.316 0.000 1.007 519 Q CA -0.925 55.027 55.803 0.249 0.000 0.801 519 Q CB 3.017 31.919 28.738 0.273 0.000 1.455 519 Q HN 0.598 nan 8.270 nan 0.000 0.398 520 L N 1.557 122.900 121.223 0.201 0.000 2.416 520 L HA 0.431 4.771 4.340 -0.000 0.000 0.272 520 L C 0.460 177.335 176.870 0.008 0.000 1.161 520 L CA -0.318 54.601 54.840 0.132 0.000 0.845 520 L CB 0.391 42.492 42.059 0.070 0.000 1.119 520 L HN 0.703 nan 8.230 nan 0.000 0.464 521 A N 4.086 126.834 122.820 -0.119 0.000 2.310 521 A HA 0.210 4.530 4.320 -0.000 0.000 0.260 521 A C 0.010 177.367 177.584 -0.379 0.000 1.112 521 A CA -0.388 51.283 52.037 -0.610 0.000 0.804 521 A CB 0.205 18.851 19.000 -0.590 0.000 1.081 521 A HN 0.838 nan 8.150 nan 0.000 0.499 522 N N 0.289 118.732 118.700 -0.429 0.000 2.479 522 N HA 0.407 5.147 4.740 -0.000 0.000 0.261 522 N C -1.391 174.023 175.510 -0.160 0.000 0.979 522 N CA -0.176 52.745 53.050 -0.215 0.000 0.930 522 N CB 0.938 39.327 38.487 -0.164 0.000 1.172 522 N HN 0.521 nan 8.380 nan 0.000 0.499 523 L N 3.889 125.040 121.223 -0.120 0.000 2.375 523 L HA 0.428 4.768 4.340 -0.000 0.000 0.271 523 L C -1.874 174.920 176.870 -0.128 0.000 1.107 523 L CA -1.490 53.283 54.840 -0.110 0.000 0.806 523 L CB 0.754 42.769 42.059 -0.074 0.000 1.146 523 L HN 0.298 nan 8.230 nan 0.000 0.447 524 P HA 0.149 nan 4.420 nan 0.000 0.274 524 P C -2.579 174.648 177.300 -0.122 0.000 1.260 524 P CA -0.943 62.022 63.100 -0.226 0.000 0.793 524 P CB -0.159 31.276 31.700 -0.442 0.000 1.048 525 P HA 0.189 nan 4.420 nan 0.000 0.281 525 P C -0.809 176.458 177.300 -0.055 0.000 1.249 525 P CA -0.368 62.698 63.100 -0.057 0.000 0.810 525 P CB 0.551 32.228 31.700 -0.039 0.000 1.008 526 A N 1.779 124.572 122.820 -0.045 0.000 2.587 526 A HA 0.305 4.625 4.320 -0.000 0.000 0.233 526 A C 1.646 179.202 177.584 -0.046 0.000 1.049 526 A CA 1.004 53.014 52.037 -0.044 0.000 0.754 526 A CB -1.597 17.381 19.000 -0.037 0.000 0.977 526 A HN 0.921 nan 8.150 nan 0.000 0.509 527 G N 1.090 109.857 108.800 -0.055 0.000 2.216 527 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.269 527 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.269 527 G C 0.358 175.239 174.900 -0.031 0.000 0.981 527 G CA 0.832 45.902 45.100 -0.051 0.000 0.658 527 G HN 1.303 nan 8.290 nan 0.000 0.539 528 D N 0.313 120.697 120.400 -0.028 0.000 2.506 528 D HA 0.258 4.898 4.640 -0.000 0.000 0.234 528 D C 0.305 176.625 176.300 0.035 0.000 1.143 528 D CA 0.535 54.534 54.000 -0.002 0.000 0.871 528 D CB 0.248 41.038 40.800 -0.018 0.000 1.190 528 D HN 0.340 nan 8.370 nan 0.000 0.459 529 I N 3.255 123.859 120.570 0.056 0.000 2.619 529 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 529 I C -0.161 176.003 176.117 0.078 0.000 1.100 529 I CA -0.795 60.549 61.300 0.074 0.000 1.043 529 I CB 1.980 40.003 38.000 0.038 0.000 1.239 529 I HN 0.274 nan 8.210 nan 0.000 0.420 530 L N 6.576 127.848 121.223 0.081 0.000 2.418 530 L HA 0.503 4.843 4.340 -0.000 0.000 0.265 530 L C -1.951 174.925 176.870 0.010 0.000 1.143 530 L CA -1.444 53.403 54.840 0.012 0.000 0.809 530 L CB 0.542 42.564 42.059 -0.062 0.000 1.124 530 L HN 0.385 nan 8.230 nan 0.000 0.456 531 P HA 0.142 nan 4.420 nan 0.000 0.279 531 P C -1.081 176.223 177.300 0.006 0.000 1.252 531 P CA -0.666 62.437 63.100 0.005 0.000 0.811 531 P CB 0.820 32.516 31.700 -0.005 0.000 1.035 532 N N 1.015 119.734 118.700 0.032 0.000 2.329 532 N HA -0.133 4.607 4.740 -0.000 0.000 0.237 532 N C 0.237 175.739 175.510 -0.014 0.000 1.258 532 N CA 0.504 53.571 53.050 0.029 0.000 0.866 532 N CB -0.055 38.483 38.487 0.085 0.000 1.102 532 N HN 0.474 nan 8.380 nan 0.000 0.440 533 E N -1.541 118.635 120.200 -0.039 0.000 3.065 533 E HA -0.284 4.066 4.350 -0.000 0.000 0.277 533 E C -0.759 175.821 176.600 -0.033 0.000 1.008 533 E CA 0.426 56.801 56.400 -0.041 0.000 0.864 533 E CB -1.496 28.178 29.700 -0.043 0.000 1.439 533 E HN 0.634 nan 8.360 nan 0.000 0.445 534 A N 1.602 124.398 122.820 -0.040 0.000 2.524 534 A HA 0.251 4.571 4.320 -0.000 0.000 0.250 534 A C -1.796 175.761 177.584 -0.045 0.000 1.078 534 A CA -0.716 51.289 52.037 -0.054 0.000 0.761 534 A CB 0.101 19.048 19.000 -0.088 0.000 1.012 534 A HN 0.022 nan 8.150 nan 0.000 0.500 535 P HA 0.198 nan 4.420 nan 0.000 0.244 535 P C -0.665 176.697 177.300 0.103 0.000 1.769 535 P CA -0.053 63.062 63.100 0.025 0.000 1.102 535 P CB -0.351 31.394 31.700 0.075 0.000 1.937 536 c N 2.961 121.576 118.600 0.025 0.000 2.351 536 c HA 0.490 5.060 4.570 -0.000 0.000 0.359 536 c C 0.078 174.160 174.090 -0.014 0.000 1.193 536 c CA -0.340 56.066 56.329 0.128 0.000 2.270 536 c CB 0.102 42.598 42.510 -0.023 0.000 2.369 536 c HN 0.420 nan 8.230 nan 0.000 0.553 537 Y N 1.740 122.129 120.300 0.148 0.000 2.328 537 Y HA 0.544 5.094 4.550 -0.000 0.000 0.336 537 Y C 0.666 176.395 175.900 -0.286 0.000 0.960 537 Y CA -0.621 57.468 58.100 -0.019 0.000 1.134 537 Y CB 0.752 39.269 38.460 0.094 0.000 1.166 537 Y HN 0.559 nan 8.280 nan 0.000 0.464 538 I N 0.765 121.259 120.570 -0.126 0.000 2.764 538 I HA 0.784 4.954 4.170 -0.000 0.000 0.294 538 I C -0.280 175.655 176.117 -0.303 0.000 1.045 538 I CA -0.454 60.752 61.300 -0.158 0.000 1.340 538 I CB 1.577 39.582 38.000 0.008 0.000 1.436 538 I HN 0.534 nan 8.210 nan 0.000 0.567 539 S N 2.160 117.638 115.700 -0.371 0.000 2.541 539 S HA 0.967 5.437 4.470 -0.000 0.000 0.271 539 S C -0.467 173.932 174.600 -0.335 0.000 1.133 539 S CA -0.168 57.749 58.200 -0.471 0.000 0.876 539 S CB 1.602 64.284 63.200 -0.864 0.000 1.105 539 S HN 1.514 nan 8.310 nan 0.000 0.470 540 G N 0.356 108.914 108.800 -0.404 0.000 2.320 540 G HA2 0.388 4.348 3.960 -0.000 0.000 0.296 540 G HA3 0.388 4.348 3.960 -0.000 0.000 0.296 540 G C -1.487 173.144 174.900 -0.448 0.000 1.306 540 G CA -0.770 44.119 45.100 -0.352 0.000 0.836 540 G HN 0.638 nan 8.290 nan 0.000 0.517 541 W N 0.903 122.182 121.300 -0.035 0.000 3.067 541 W HA 0.399 5.059 4.660 -0.000 0.000 0.417 541 W C 1.411 177.928 176.519 -0.003 0.000 1.029 541 W CA 0.244 57.531 57.345 -0.097 0.000 1.992 541 W CB 0.550 29.824 29.460 -0.310 0.000 1.122 541 W HN 1.685 nan 8.180 nan 0.000 0.681 542 G N 1.873 110.788 108.800 0.192 0.000 2.179 542 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.257 542 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.257 542 G C 1.125 176.156 174.900 0.219 0.000 1.010 542 G CA 0.763 45.980 45.100 0.194 0.000 0.736 542 G HN 0.256 nan 8.290 nan 0.000 0.513 543 R N -0.454 120.198 120.500 0.254 0.000 2.280 543 R HA 0.307 4.647 4.340 -0.000 0.000 0.207 543 R C 1.740 178.152 176.300 0.188 0.000 1.043 543 R CA 0.452 56.682 56.100 0.217 0.000 1.006 543 R CB -0.240 30.208 30.300 0.246 0.000 0.885 543 R HN 0.564 nan 8.270 nan 0.000 0.467 547 T N 0.104 114.931 114.554 0.455 0.000 3.004 547 T HA 0.214 4.564 4.350 -0.000 0.000 0.243 547 T C 1.438 176.182 174.700 0.074 0.000 1.020 547 T CA 0.833 63.038 62.100 0.174 0.000 1.145 547 T CB -0.293 68.657 68.868 0.138 0.000 0.876 547 T HN 0.924 nan 8.240 nan 0.000 0.449 548 G N 1.193 110.168 108.800 0.292 0.000 3.263 548 G HA2 0.504 4.464 3.960 -0.000 0.000 0.246 548 G HA3 0.504 4.464 3.960 -0.000 0.000 0.246 548 G C 0.356 175.265 174.900 0.014 0.000 0.982 548 G CA -0.019 45.207 45.100 0.209 0.000 1.897 548 G HN 0.930 nan 8.290 nan 0.000 0.624 549 G N 0.286 108.888 108.800 -0.330 0.000 2.313 549 G HA2 0.505 4.465 3.960 -0.000 0.000 0.296 549 G HA3 0.505 4.465 3.960 -0.000 0.000 0.296 549 G C -3.171 171.516 174.900 -0.355 0.000 1.356 549 G CA -0.816 44.084 45.100 -0.334 0.000 0.833 549 G HN 0.193 nan 8.290 nan 0.000 0.552 550 P HA 0.591 nan 4.420 nan 0.000 0.284 550 P C -0.679 176.538 177.300 -0.139 0.000 1.253 550 P CA -0.443 62.572 63.100 -0.142 0.000 0.800 550 P CB 1.578 33.233 31.700 -0.074 0.000 0.961 551 L N 4.994 126.164 121.223 -0.089 0.000 2.417 551 L HA 0.329 4.669 4.340 -0.000 0.000 0.268 551 L C -1.688 175.183 176.870 0.001 0.000 1.158 551 L CA -1.210 53.611 54.840 -0.033 0.000 0.819 551 L CB -1.046 41.018 42.059 0.008 0.000 1.112 551 L HN 0.352 nan 8.230 nan 0.000 0.458 552 P HA 0.114 nan 4.420 nan 0.000 0.272 552 P C -0.205 177.127 177.300 0.054 0.000 1.223 552 P CA -0.187 62.938 63.100 0.042 0.000 0.784 552 P CB 0.668 32.401 31.700 0.056 0.000 0.923 553 D N 0.339 120.745 120.400 0.010 0.000 2.323 553 D HA 0.030 4.670 4.640 -0.000 0.000 0.218 553 D C 0.145 176.447 176.300 0.003 0.000 0.973 553 D CA 0.866 54.854 54.000 -0.019 0.000 0.890 553 D CB 0.458 41.224 40.800 -0.055 0.000 1.011 553 D HN 0.342 nan 8.370 nan 0.000 0.499 554 K N 0.955 121.293 120.400 -0.103 0.000 2.118 554 K HA 0.284 4.604 4.320 -0.000 0.000 0.267 554 K C -0.298 176.105 176.600 -0.328 0.000 0.991 554 K CA -0.852 55.205 56.287 -0.384 0.000 0.916 554 K CB 2.008 34.154 32.500 -0.589 0.000 1.041 554 K HN -0.125 nan 8.250 nan 0.000 0.455 555 L N 3.243 124.131 121.223 -0.559 0.000 2.559 555 L HA -0.069 4.271 4.340 -0.000 0.000 0.274 555 L C -0.267 176.390 176.870 -0.356 0.000 1.205 555 L CA 1.001 55.410 54.840 -0.718 0.000 0.907 555 L CB 0.205 41.976 42.059 -0.479 0.000 1.153 555 L HN 0.484 nan 8.230 nan 0.000 0.490 556 Q N 4.693 124.287 119.800 -0.345 0.000 2.286 556 Q HA 0.579 4.918 4.340 -0.000 0.000 0.250 556 Q C -0.854 175.086 176.000 -0.100 0.000 1.021 556 Q CA -0.621 55.097 55.803 -0.141 0.000 0.930 556 Q CB 1.850 30.532 28.738 -0.093 0.000 1.266 556 Q HN 0.783 nan 8.270 nan 0.000 0.491 557 E N -1.453 118.748 120.200 0.001 0.000 2.407 557 E HA 0.789 5.139 4.350 -0.000 0.000 0.279 557 E C -1.865 174.804 176.600 0.115 0.000 1.012 557 E CA -1.062 55.375 56.400 0.062 0.000 0.800 557 E CB 1.677 31.514 29.700 0.229 0.000 1.276 557 E HN 0.547 nan 8.360 nan 0.000 0.452 558 A N 1.305 124.198 122.820 0.122 0.000 2.589 558 A HA 0.532 4.852 4.320 -0.000 0.000 0.296 558 A C -1.835 175.647 177.584 -0.169 0.000 1.062 558 A CA -0.825 51.236 52.037 0.040 0.000 0.686 558 A CB 1.645 20.648 19.000 0.003 0.000 1.282 558 A HN 0.542 nan 8.150 nan 0.000 0.404 559 L N 2.222 123.268 121.223 -0.295 0.000 2.312 559 L HA 0.519 4.859 4.340 -0.000 0.000 0.287 559 L C -1.094 175.608 176.870 -0.280 0.000 1.091 559 L CA 0.128 54.604 54.840 -0.606 0.000 0.846 559 L CB -0.175 41.627 42.059 -0.428 0.000 1.219 559 L HN 0.558 nan 8.230 nan 0.000 0.439 560 L N 8.549 129.625 121.223 -0.245 0.000 2.335 560 L HA 0.444 4.784 4.340 -0.000 0.000 0.268 560 L C -2.098 174.715 176.870 -0.094 0.000 1.037 560 L CA -1.735 53.047 54.840 -0.096 0.000 0.895 560 L CB 1.268 43.318 42.059 -0.017 0.000 1.266 560 L HN 0.483 nan 8.230 nan 0.000 0.439 561 P HA 0.021 nan 4.420 nan 0.000 0.271 561 P C 0.067 177.351 177.300 -0.026 0.000 1.216 561 P CA -0.008 63.060 63.100 -0.053 0.000 0.771 561 P CB 1.634 33.310 31.700 -0.039 0.000 0.864 562 V N 3.774 123.664 119.914 -0.041 0.000 3.287 562 V HA 0.143 4.263 4.120 -0.000 0.000 0.306 562 V C -0.414 175.683 176.094 0.004 0.000 1.103 562 V CA 0.150 62.440 62.300 -0.017 0.000 1.159 562 V CB 0.696 32.494 31.823 -0.042 0.000 1.036 562 V HN 0.283 nan 8.190 nan 0.000 0.487 563 V N 4.748 124.684 119.914 0.036 0.000 2.443 563 V HA 0.372 4.492 4.120 -0.000 0.000 0.293 563 V C -0.349 175.775 176.094 0.050 0.000 1.021 563 V CA -0.462 61.840 62.300 0.004 0.000 0.848 563 V CB 1.252 33.077 31.823 0.005 0.000 0.998 563 V HN 1.231 nan 8.190 nan 0.000 0.424 564 D N 2.611 123.055 120.400 0.074 0.000 2.354 564 D HA -0.063 4.577 4.640 -0.000 0.000 0.238 564 D C 1.059 177.429 176.300 0.116 0.000 1.250 564 D CA -0.026 54.042 54.000 0.112 0.000 0.911 564 D CB 0.695 41.569 40.800 0.123 0.000 1.163 564 D HN 0.479 nan 8.370 nan 0.000 0.456 565 Y N 0.512 120.831 120.300 0.031 0.000 2.049 565 Y HA -0.243 4.307 4.550 -0.000 0.000 0.277 565 Y C 2.167 178.068 175.900 0.003 0.000 1.143 565 Y CA 2.376 60.495 58.100 0.031 0.000 1.115 565 Y CB -0.234 38.239 38.460 0.022 0.000 0.975 565 Y HN 0.545 nan 8.280 nan 0.000 0.487 566 E N -1.036 119.250 120.200 0.144 0.000 2.515 566 E HA -0.197 4.153 4.350 -0.000 0.000 0.201 566 E C 0.829 177.295 176.600 -0.223 0.000 1.071 566 E CA 1.448 57.824 56.400 -0.040 0.000 0.880 566 E CB -0.860 28.834 29.700 -0.010 0.000 0.828 566 E HN 0.766 nan 8.360 nan 0.000 0.540 567 H N -1.506 117.455 119.070 -0.183 0.000 2.788 567 H HA 0.192 4.748 4.556 -0.000 0.000 0.262 567 H C 1.474 176.511 175.328 -0.484 0.000 0.968 567 H CA 0.461 56.306 56.048 -0.338 0.000 1.218 567 H CB 0.565 30.134 29.762 -0.321 0.000 1.443 567 H HN 0.258 nan 8.280 nan 0.000 0.478 568 c N 1.000 119.500 118.600 -0.167 0.000 2.594 568 c HA 0.148 4.718 4.570 -0.000 0.000 0.265 568 c C 0.806 174.899 174.090 0.006 0.000 1.351 568 c CA 0.208 56.511 56.329 -0.044 0.000 1.744 568 c CB -0.910 41.644 42.510 0.073 0.000 1.890 568 c HN 0.305 nan 8.230 nan 0.000 0.551 569 S N 2.743 118.318 115.700 -0.209 0.000 4.120 569 S HA 0.078 4.548 4.470 -0.000 0.000 0.196 569 S C 0.787 175.380 174.600 -0.011 0.000 1.447 569 S CA 0.385 58.467 58.200 -0.196 0.000 0.939 569 S CB -0.254 62.666 63.200 -0.466 0.000 1.496 569 S HN 0.801 nan 8.310 nan 0.000 0.460 570 D N -0.054 120.460 120.400 0.190 0.000 6.856 570 D HA -0.262 4.378 4.640 -0.000 0.000 0.175 570 D C 0.186 176.524 176.300 0.064 0.000 2.045 570 D CA 1.478 55.553 54.000 0.124 0.000 0.868 570 D CB -0.508 40.344 40.800 0.086 0.000 0.688 570 D HN 0.617 nan 8.370 nan 0.000 0.683 571 W N -0.800 120.482 121.300 -0.030 0.000 2.953 571 W HA 0.495 5.155 4.660 -0.000 0.000 0.645 571 W C 1.540 178.029 176.519 -0.051 0.000 2.257 571 W CA -0.471 56.824 57.345 -0.082 0.000 0.975 571 W CB -1.099 28.355 29.460 -0.010 0.000 3.159 571 W HN -0.116 nan 8.180 nan 0.000 0.653 572 W N 1.782 123.275 121.300 0.321 0.000 3.391 572 W HA 0.337 4.997 4.660 -0.000 0.000 0.372 572 W C 1.458 178.062 176.519 0.142 0.000 1.171 572 W CA 0.292 57.759 57.345 0.203 0.000 1.862 572 W CB -0.387 29.196 29.460 0.206 0.000 1.048 572 W HN 0.367 nan 8.180 nan 0.000 0.726 573 G N 2.549 111.569 108.800 0.367 0.000 2.561 573 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.451 573 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.451 573 G C 0.827 175.830 174.900 0.171 0.000 1.381 573 G CA 1.100 46.337 45.100 0.227 0.000 0.942 573 G HN 0.467 nan 8.290 nan 0.000 0.518 574 I N -1.069 119.588 120.570 0.145 0.000 3.550 574 I HA 0.102 4.272 4.170 -0.000 0.000 0.295 574 I C 1.897 178.085 176.117 0.118 0.000 1.291 574 I CA 1.645 63.016 61.300 0.120 0.000 1.298 574 I CB -0.856 37.203 38.000 0.099 0.000 1.026 574 I HN 0.294 nan 8.210 nan 0.000 0.491 575 T N 0.860 115.500 114.554 0.145 0.000 3.014 575 T HA 0.064 4.414 4.350 -0.000 0.000 0.263 575 T C 0.985 175.728 174.700 0.072 0.000 1.078 575 T CA 0.370 62.524 62.100 0.089 0.000 1.135 575 T CB 0.112 69.038 68.868 0.097 0.000 0.895 575 T HN 0.276 nan 8.240 nan 0.000 0.480 576 V N 2.443 122.413 119.914 0.092 0.000 2.530 576 V HA 0.441 4.561 4.120 -0.000 0.000 0.282 576 V C -0.485 175.722 176.094 0.187 0.000 1.048 576 V CA -0.420 61.929 62.300 0.081 0.000 0.997 576 V CB 0.961 32.806 31.823 0.038 0.000 0.987 576 V HN 0.076 nan 8.190 nan 0.000 0.477 577 K N 3.941 124.476 120.400 0.224 0.000 2.185 577 K HA 0.451 4.771 4.320 -0.000 0.000 0.240 577 K C 0.932 177.721 176.600 0.314 0.000 0.983 577 K CA -0.415 56.037 56.287 0.275 0.000 0.873 577 K CB 1.277 33.878 32.500 0.169 0.000 1.118 577 K HN 0.708 nan 8.250 nan 0.000 0.441 578 K N -1.081 119.416 120.400 0.163 0.000 2.442 578 K HA -0.095 4.225 4.320 -0.000 0.000 0.198 578 K C 0.498 177.125 176.600 0.045 0.000 1.044 578 K CA 1.648 57.930 56.287 -0.009 0.000 0.948 578 K CB -0.273 32.094 32.500 -0.222 0.000 0.762 578 K HN 0.526 nan 8.250 nan 0.000 0.472 579 T N -0.891 113.710 114.554 0.079 0.000 3.129 579 T HA 0.229 4.579 4.350 -0.000 0.000 0.251 579 T C 0.416 175.216 174.700 0.166 0.000 1.117 579 T CA 0.032 62.179 62.100 0.078 0.000 1.034 579 T CB -0.189 68.730 68.868 0.086 0.000 0.968 579 T HN 0.090 nan 8.240 nan 0.000 0.526 580 M N 0.903 120.606 119.600 0.172 0.000 2.664 580 M HA 0.606 5.086 4.480 -0.000 0.000 0.314 580 M C -1.091 175.313 176.300 0.174 0.000 1.200 580 M CA -1.006 54.395 55.300 0.168 0.000 0.916 580 M CB 2.794 35.465 32.600 0.119 0.000 1.717 580 M HN -0.206 nan 8.290 nan 0.000 0.470 581 V N 0.424 120.451 119.914 0.187 0.000 2.628 581 V HA 0.516 4.636 4.120 -0.000 0.000 0.306 581 V C -0.937 175.301 176.094 0.241 0.000 1.045 581 V CA -0.777 61.631 62.300 0.181 0.000 0.905 581 V CB 1.921 33.817 31.823 0.123 0.000 0.997 581 V HN 0.965 nan 8.190 nan 0.000 0.436 582 c N 3.171 121.897 118.600 0.211 0.000 2.411 582 c HA 0.947 5.517 4.570 -0.000 0.000 0.330 582 c C 0.359 174.592 174.090 0.237 0.000 1.224 582 c CA -0.692 55.802 56.329 0.275 0.000 1.770 582 c CB 0.705 43.379 42.510 0.274 0.000 2.297 582 c HN 1.040 nan 8.230 nan 0.000 0.507 583 A N 2.395 125.406 122.820 0.319 0.000 2.398 583 A HA 0.913 5.233 4.320 -0.000 0.000 0.301 583 A C 0.198 177.911 177.584 0.215 0.000 1.041 583 A CA 0.552 52.708 52.037 0.198 0.000 0.711 583 A CB 0.822 19.869 19.000 0.079 0.000 1.240 583 A HN 2.414 nan 8.150 nan 0.000 0.420 584 G N 1.343 110.228 108.800 0.142 0.000 2.545 584 G HA2 0.402 4.362 3.960 -0.000 0.000 0.240 584 G HA3 0.402 4.362 3.960 -0.000 0.000 0.240 584 G C 1.324 176.343 174.900 0.198 0.000 1.172 584 G CA 1.357 46.534 45.100 0.127 0.000 0.949 584 G HN 2.794 nan 8.290 nan 0.000 0.574 585 G N -1.059 107.834 108.800 0.155 0.000 2.176 585 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.232 585 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.232 585 G C 0.191 175.081 174.900 -0.017 0.000 0.986 585 G CA 1.501 46.675 45.100 0.122 0.000 0.643 585 G HN 1.294 nan 8.290 nan 0.000 0.522 586 D N -0.689 119.728 120.400 0.027 0.000 2.707 586 D HA 0.411 5.051 4.640 -0.000 0.000 0.223 586 D C 1.539 177.818 176.300 -0.036 0.000 1.208 586 D CA 0.444 54.440 54.000 -0.006 0.000 1.081 586 D CB -0.364 40.461 40.800 0.042 0.000 1.216 586 D HN -0.038 nan 8.370 nan 0.000 0.633 587 T N -0.029 114.509 114.554 -0.026 0.000 2.995 587 T HA -0.033 4.317 4.350 -0.000 0.000 0.269 587 T C 1.155 175.839 174.700 -0.026 0.000 1.091 587 T CA 0.476 62.556 62.100 -0.033 0.000 1.128 587 T CB 0.046 68.900 68.868 -0.025 0.000 0.891 587 T HN 0.048 nan 8.240 nan 0.000 0.492 588 R N 1.952 122.444 120.500 -0.014 0.000 2.522 588 R HA 0.246 4.586 4.340 -0.000 0.000 0.284 588 R C 0.348 176.639 176.300 -0.015 0.000 1.032 588 R CA 0.015 56.108 56.100 -0.012 0.000 1.049 588 R CB 0.327 30.621 30.300 -0.009 0.000 0.956 588 R HN 0.087 nan 8.270 nan 0.000 0.422 589 S N 1.019 116.707 115.700 -0.020 0.000 2.632 589 S HA 0.417 4.887 4.470 -0.000 0.000 0.267 589 S C 0.885 175.483 174.600 -0.003 0.000 1.276 589 S CA -0.198 57.986 58.200 -0.028 0.000 0.998 589 S CB 1.391 64.563 63.200 -0.048 0.000 0.953 589 S HN 0.772 nan 8.310 nan 0.000 0.547 590 G N 0.006 108.807 108.800 0.002 0.000 3.274 590 G HA2 0.054 4.014 3.960 -0.000 0.000 0.250 590 G HA3 0.054 4.014 3.960 -0.000 0.000 0.250 590 G C 0.902 175.824 174.900 0.036 0.000 1.024 590 G CA -0.051 45.072 45.100 0.038 0.000 0.840 590 G HN 0.747 nan 8.290 nan 0.000 0.522 591 c N 0.862 119.469 118.600 0.012 0.000 2.485 591 c HA 0.055 4.625 4.570 -0.000 0.000 0.283 591 c C 1.698 175.852 174.090 0.106 0.000 1.478 591 c CA 0.244 56.602 56.329 0.050 0.000 1.741 591 c CB -0.884 41.600 42.510 -0.045 0.000 1.675 591 c HN 0.467 nan 8.230 nan 0.000 0.573 592 D N 0.427 120.867 120.400 0.067 0.000 2.340 592 D HA 0.191 4.831 4.640 -0.000 0.000 0.220 592 D C 1.268 177.586 176.300 0.029 0.000 1.039 592 D CA 0.448 54.477 54.000 0.049 0.000 0.866 592 D CB 0.136 40.942 40.800 0.011 0.000 0.913 592 D HN 0.570 nan 8.370 nan 0.000 0.523 593 G N -0.470 108.366 108.800 0.060 0.000 2.552 593 G HA2 0.414 4.374 3.960 -0.000 0.000 0.324 593 G HA3 0.414 4.374 3.960 -0.000 0.000 0.324 593 G C -0.747 174.227 174.900 0.123 0.000 1.217 593 G CA -0.641 44.499 45.100 0.066 0.000 0.989 593 G HN -0.127 nan 8.290 nan 0.000 0.490 594 D N -0.466 120.022 120.400 0.147 0.000 2.374 594 D HA 0.419 5.059 4.640 -0.000 0.000 0.239 594 D C -0.032 176.337 176.300 0.115 0.000 0.991 594 D CA -0.341 53.772 54.000 0.189 0.000 0.960 594 D CB 1.891 42.874 40.800 0.305 0.000 1.284 594 D HN 0.215 nan 8.370 nan 0.000 0.512 595 S N -0.642 115.125 115.700 0.112 0.000 2.563 595 S HA 0.353 4.823 4.470 -0.000 0.000 0.284 595 S C 1.366 175.973 174.600 0.011 0.000 1.331 595 S CA 0.751 59.014 58.200 0.105 0.000 1.047 595 S CB 0.662 63.999 63.200 0.228 0.000 0.859 595 S HN 0.751 nan 8.310 nan 0.000 0.514 596 G N 2.002 110.786 108.800 -0.026 0.000 2.168 596 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.263 596 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.263 596 G C 0.405 175.339 174.900 0.057 0.000 0.977 596 G CA 0.084 45.159 45.100 -0.042 0.000 0.659 596 G HN 1.094 nan 8.290 nan 0.000 0.533 597 G N 0.241 109.098 108.800 0.095 0.000 2.537 597 G HA2 0.649 4.609 3.960 -0.000 0.000 0.273 597 G HA3 0.649 4.609 3.960 -0.000 0.000 0.273 597 G C -1.796 173.212 174.900 0.181 0.000 1.189 597 G CA -0.560 44.618 45.100 0.130 0.000 0.881 597 G HN 0.273 nan 8.290 nan 0.000 0.535 598 P HA 0.175 nan 4.420 nan 0.000 0.275 598 P C -0.819 176.527 177.300 0.078 0.000 1.228 598 P CA -0.429 62.760 63.100 0.148 0.000 0.786 598 P CB 1.795 33.595 31.700 0.167 0.000 0.927 599 L N 3.918 125.148 121.223 0.011 0.000 2.356 599 L HA 0.361 4.701 4.340 -0.000 0.000 0.264 599 L C -0.340 176.523 176.870 -0.013 0.000 1.029 599 L CA -0.400 54.300 54.840 -0.232 0.000 0.897 599 L CB -0.309 41.301 42.059 -0.748 0.000 1.256 599 L HN 0.205 nan 8.230 nan 0.000 0.444 600 N N 4.063 122.790 118.700 0.046 0.000 2.472 600 N HA 0.369 5.109 4.740 -0.000 0.000 0.277 600 N C -1.013 174.796 175.510 0.498 0.000 1.081 600 N CA -0.286 52.962 53.050 0.331 0.000 0.973 600 N CB 1.300 39.948 38.487 0.269 0.000 1.105 600 N HN 0.494 nan 8.380 nan 0.000 0.470 601 c N 1.766 120.668 118.600 0.504 0.000 2.634 601 c HA 0.478 5.048 4.570 -0.000 0.000 0.313 601 c C -2.406 171.729 174.090 0.075 0.000 1.198 601 c CA -1.474 55.006 56.329 0.252 0.000 1.605 601 c CB 2.004 44.363 42.510 -0.251 0.000 2.196 601 c HN 0.556 nan 8.230 nan 0.000 0.486 602 P HA 0.314 nan 4.420 nan 0.000 0.279 602 P C -0.111 176.933 177.300 -0.427 0.000 1.318 602 P CA 0.436 62.950 63.100 -0.976 0.000 0.819 602 P CB 0.169 31.207 31.700 -1.104 0.000 0.927 603 A N 4.034 126.687 122.820 -0.279 0.000 2.407 603 A HA 0.412 4.732 4.320 -0.000 0.000 0.257 603 A C 0.767 178.271 177.584 -0.133 0.000 1.131 603 A CA 0.121 52.088 52.037 -0.117 0.000 0.803 603 A CB -0.371 18.602 19.000 -0.046 0.000 1.083 603 A HN 0.501 nan 8.150 nan 0.000 0.512 604 A N -0.190 122.587 122.820 -0.072 0.000 3.078 604 A HA 0.504 4.824 4.320 -0.000 0.000 0.279 604 A C 1.066 178.617 177.584 -0.055 0.000 1.594 604 A CA 0.239 52.238 52.037 -0.063 0.000 1.301 604 A CB -1.075 17.901 19.000 -0.039 0.000 1.162 604 A HN 1.367 nan 8.150 nan 0.000 0.585 605 G N 0.290 109.027 108.800 -0.106 0.000 2.709 605 G HA2 0.179 4.139 3.960 -0.000 0.000 0.208 605 G HA3 0.179 4.139 3.960 -0.000 0.000 0.208 605 G C 0.993 175.806 174.900 -0.145 0.000 1.129 605 G CA 0.778 45.807 45.100 -0.118 0.000 0.793 605 G HN 0.783 nan 8.290 nan 0.000 0.524 606 S N -0.639 115.014 115.700 -0.077 0.000 2.608 606 S HA 0.431 4.901 4.470 -0.000 0.000 0.261 606 S C -0.727 173.819 174.600 -0.090 0.000 1.314 606 S CA -0.610 57.604 58.200 0.023 0.000 0.992 606 S CB 0.807 64.035 63.200 0.045 0.000 0.935 606 S HN 0.234 nan 8.310 nan 0.000 0.564 607 W N 0.181 121.544 121.300 0.106 0.000 2.570 607 W HA 0.538 5.198 4.660 -0.000 0.000 0.337 607 W C 0.173 176.714 176.519 0.036 0.000 1.067 607 W CA -0.640 56.814 57.345 0.181 0.000 1.229 607 W CB 1.102 30.847 29.460 0.474 0.000 1.355 607 W HN 0.579 nan 8.180 nan 0.000 0.555 608 Q N 1.263 121.256 119.800 0.321 0.000 2.337 608 Q HA 0.393 4.733 4.340 -0.000 0.000 0.270 608 Q C -0.966 175.203 176.000 0.283 0.000 1.043 608 Q CA -1.062 54.852 55.803 0.184 0.000 0.794 608 Q CB 2.766 31.621 28.738 0.194 0.000 1.281 608 Q HN 0.191 nan 8.270 nan 0.000 0.446 609 V N 3.663 123.625 119.914 0.080 0.000 2.341 609 V HA -0.029 4.091 4.120 -0.000 0.000 0.248 609 V C 0.425 176.576 176.094 0.095 0.000 1.107 609 V CA 0.404 62.783 62.300 0.132 0.000 1.069 609 V CB -0.411 31.448 31.823 0.059 0.000 1.177 609 V HN 0.745 nan 8.190 nan 0.000 0.492 610 H N 2.561 121.658 119.070 0.045 0.000 2.482 610 H HA 0.292 4.848 4.556 -0.000 0.000 0.286 610 H C 1.266 176.609 175.328 0.025 0.000 1.017 610 H CA 0.983 57.044 56.048 0.021 0.000 1.322 610 H CB 0.491 30.247 29.762 -0.010 0.000 1.426 610 H HN 0.698 nan 8.280 nan 0.000 0.546 611 G N -0.987 107.879 108.800 0.110 0.000 2.658 611 G HA2 0.511 4.471 3.960 -0.000 0.000 0.292 611 G HA3 0.511 4.471 3.960 -0.000 0.000 0.292 611 G C -1.467 173.583 174.900 0.249 0.000 1.320 611 G CA -0.461 44.728 45.100 0.148 0.000 0.933 611 G HN 0.019 nan 8.290 nan 0.000 0.476 612 V N 1.139 121.247 119.914 0.324 0.000 2.445 612 V HA 0.272 4.392 4.120 -0.000 0.000 0.283 612 V C 0.178 176.375 176.094 0.173 0.000 1.014 612 V CA -0.689 61.740 62.300 0.215 0.000 0.852 612 V CB 1.246 33.113 31.823 0.073 0.000 1.021 612 V HN 0.882 nan 8.190 nan 0.000 0.435 613 T N 2.931 117.565 114.554 0.132 0.000 2.765 613 T HA -0.020 4.330 4.350 -0.000 0.000 0.275 613 T C 1.099 175.709 174.700 -0.150 0.000 1.007 613 T CA 1.293 63.228 62.100 -0.275 0.000 1.175 613 T CB 0.811 69.558 68.868 -0.202 0.000 0.993 613 T HN 0.792 nan 8.240 nan 0.000 0.510 614 S N 2.615 118.167 115.700 -0.247 0.000 2.783 614 S HA 0.470 4.940 4.470 -0.000 0.000 0.205 614 S C 0.071 174.690 174.600 0.033 0.000 0.910 614 S CA -0.312 57.867 58.200 -0.034 0.000 0.861 614 S CB 0.139 63.333 63.200 -0.011 0.000 0.830 614 S HN 0.670 nan 8.310 nan 0.000 0.630 615 F N 0.288 120.117 119.950 -0.201 0.000 2.664 615 F HA 0.784 5.311 4.527 -0.000 0.000 0.317 615 F C -0.045 175.703 175.800 -0.087 0.000 1.108 615 F CA -0.646 57.258 58.000 -0.160 0.000 0.957 615 F CB 1.283 40.180 39.000 -0.172 0.000 1.365 615 F HN 0.131 nan 8.300 nan 0.000 0.475 616 V N -1.853 118.228 119.914 0.278 0.000 5.945 616 V HA 0.790 4.910 4.120 -0.000 0.000 0.105 616 V C 0.985 177.359 176.094 0.467 0.000 1.019 616 V CA 0.265 62.738 62.300 0.288 0.000 1.291 616 V CB 0.140 32.043 31.823 0.134 0.000 2.431 616 V HN 1.140 nan 8.190 nan 0.000 0.328 617 A N -1.014 121.741 122.820 -0.110 0.000 1.993 617 A HA 0.366 4.686 4.320 -0.000 0.000 0.207 617 A C 1.669 179.079 177.584 -0.291 0.000 1.224 617 A CA 0.695 52.561 52.037 -0.285 0.000 0.749 617 A CB -0.488 18.195 19.000 -0.528 0.000 0.884 617 A HN 0.637 nan 8.150 nan 0.000 0.467 618 F N 0.461 120.417 119.950 0.010 0.000 2.604 618 F HA 0.358 4.885 4.527 -0.000 0.000 0.298 618 F C 1.410 177.197 175.800 -0.021 0.000 1.131 618 F CA 0.738 58.727 58.000 -0.018 0.000 1.457 618 F CB -0.351 38.616 39.000 -0.056 0.000 1.095 618 F HN 0.388 nan 8.300 nan 0.000 0.574 619 G N -1.372 107.501 108.800 0.121 0.000 2.333 619 G HA2 0.131 4.091 3.960 -0.000 0.000 0.330 619 G HA3 0.131 4.091 3.960 -0.000 0.000 0.330 619 G C -0.982 173.940 174.900 0.037 0.000 1.465 619 G CA -1.062 44.074 45.100 0.060 0.000 0.996 619 G HN 0.236 nan 8.290 nan 0.000 0.655 620 c N 0.213 118.812 118.600 -0.002 0.000 3.089 620 c HA 0.762 5.332 4.570 -0.000 0.000 0.548 620 c C 0.595 174.660 174.090 -0.042 0.000 1.205 620 c CA -0.432 55.895 56.329 -0.002 0.000 1.398 620 c CB -2.126 40.386 42.510 0.004 0.000 1.764 620 c HN 1.312 nan 8.230 nan 0.000 0.638 621 T N 1.504 116.003 114.554 -0.092 0.000 3.305 621 T HA 0.082 4.432 4.350 -0.000 0.000 0.437 621 T C -0.440 174.123 174.700 -0.228 0.000 1.339 621 T CA -0.485 61.531 62.100 -0.139 0.000 1.029 621 T CB -0.424 68.383 68.868 -0.101 0.000 1.495 621 T HN 0.988 nan 8.240 nan 0.000 0.432 622 I N 1.415 121.831 120.570 -0.256 0.000 2.648 622 I HA 0.382 4.552 4.170 -0.000 0.000 0.284 622 I C 0.905 176.656 176.117 -0.610 0.000 1.153 622 I CA 0.264 61.353 61.300 -0.351 0.000 1.426 622 I CB 0.327 38.166 38.000 -0.267 0.000 1.381 622 I HN 0.860 nan 8.210 nan 0.000 0.571 623 K N 1.972 121.746 120.400 -1.043 0.000 3.512 623 K HA -0.113 4.207 4.320 -0.000 0.000 0.309 623 K C -0.657 175.194 176.600 -1.249 0.000 1.350 623 K CA 0.745 55.868 56.287 -1.939 0.000 0.960 623 K CB -1.056 30.543 32.500 -1.503 0.000 1.290 623 K HN 0.688 nan 8.250 nan 0.000 0.454 624 K N 0.521 120.455 120.400 -0.776 0.000 2.753 624 K HA 0.260 4.580 4.320 -0.000 0.000 0.185 624 K C -2.682 173.770 176.600 -0.246 0.000 1.071 624 K CA -1.555 54.265 56.287 -0.778 0.000 0.999 624 K CB 1.668 33.706 32.500 -0.770 0.000 1.244 624 K HN 0.038 nan 8.250 nan 0.000 0.594 625 P HA 0.070 nan 4.420 nan 0.000 0.275 625 P C -0.318 177.225 177.300 0.405 0.000 1.228 625 P CA -0.164 63.119 63.100 0.306 0.000 0.786 625 P CB 0.604 32.563 31.700 0.432 0.000 0.927 626 T N 1.884 116.577 114.554 0.232 0.000 2.792 626 T HA 0.095 4.445 4.350 -0.000 0.000 0.286 626 T C 0.483 175.120 174.700 -0.106 0.000 0.970 626 T CA 0.105 62.214 62.100 0.015 0.000 1.187 626 T CB -0.359 68.484 68.868 -0.043 0.000 0.915 626 T HN 0.105 nan 8.240 nan 0.000 0.529 627 V N 5.768 125.398 119.914 -0.474 0.000 2.461 627 V HA 0.411 4.531 4.120 -0.000 0.000 0.275 627 V C -0.089 175.611 176.094 -0.656 0.000 1.047 627 V CA -0.377 61.556 62.300 -0.612 0.000 0.955 627 V CB 0.120 31.096 31.823 -1.410 0.000 0.988 627 V HN 0.652 nan 8.190 nan 0.000 0.471 628 F N 1.349 121.181 119.950 -0.196 0.000 2.541 628 F HA 0.539 5.066 4.527 -0.000 0.000 0.331 628 F C 0.754 176.530 175.800 -0.041 0.000 1.057 628 F CA -0.720 57.225 58.000 -0.091 0.000 0.975 628 F CB 1.627 40.620 39.000 -0.012 0.000 1.246 628 F HN 0.266 nan 8.300 nan 0.000 0.484 629 T N 1.160 115.827 114.554 0.188 0.000 2.806 629 T HA 0.271 4.621 4.350 -0.000 0.000 0.290 629 T C -0.094 174.745 174.700 0.232 0.000 0.966 629 T CA -0.586 61.608 62.100 0.156 0.000 1.060 629 T CB 0.555 69.419 68.868 -0.007 0.000 0.927 629 T HN 0.420 nan 8.240 nan 0.000 0.485 630 R N 3.450 124.120 120.500 0.283 0.000 2.309 630 R HA 0.200 4.540 4.340 -0.000 0.000 0.331 630 R C 1.065 177.550 176.300 0.309 0.000 1.116 630 R CA -0.133 56.106 56.100 0.233 0.000 0.970 630 R CB -0.256 30.137 30.300 0.155 0.000 1.024 630 R HN 0.495 nan 8.270 nan 0.000 0.472 631 V N 3.487 123.537 119.914 0.227 0.000 3.330 631 V HA -0.182 3.937 4.120 -0.000 0.000 0.273 631 V C 1.629 177.820 176.094 0.161 0.000 1.179 631 V CA 2.232 64.671 62.300 0.230 0.000 1.174 631 V CB -0.178 31.717 31.823 0.121 0.000 0.794 631 V HN 0.947 nan 8.190 nan 0.000 0.527 632 S N -0.101 115.640 115.700 0.070 0.000 2.421 632 S HA 0.085 4.555 4.470 -0.000 0.000 0.224 632 S C 2.059 176.633 174.600 -0.045 0.000 1.035 632 S CA 0.752 58.946 58.200 -0.011 0.000 0.953 632 S CB -0.248 62.919 63.200 -0.055 0.000 0.810 632 S HN 0.622 nan 8.310 nan 0.000 0.497 633 A N 0.431 123.176 122.820 -0.125 0.000 2.178 633 A HA 0.255 4.575 4.320 -0.000 0.000 0.218 633 A C 0.927 178.116 177.584 -0.659 0.000 1.157 633 A CA 0.638 52.424 52.037 -0.420 0.000 0.689 633 A CB -0.769 17.868 19.000 -0.606 0.000 0.787 633 A HN 0.604 nan 8.150 nan 0.000 0.465 634 F N -1.038 118.937 119.950 0.042 0.000 2.855 634 F HA 0.326 4.853 4.527 -0.000 0.000 0.317 634 F C 1.251 177.154 175.800 0.171 0.000 1.169 634 F CA -0.635 57.440 58.000 0.124 0.000 1.299 634 F CB 0.334 39.395 39.000 0.100 0.000 0.962 634 F HN 0.051 nan 8.300 nan 0.000 0.506 635 I N -0.133 120.531 120.570 0.157 0.000 2.286 635 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 635 I C 1.805 177.969 176.117 0.077 0.000 1.104 635 I CA 1.210 62.565 61.300 0.092 0.000 1.397 635 I CB -0.513 37.498 38.000 0.018 0.000 1.072 635 I HN 0.127 nan 8.210 nan 0.000 0.417 636 D N 0.093 120.547 120.400 0.090 0.000 2.087 636 D HA -0.249 4.391 4.640 -0.000 0.000 0.192 636 D C 1.787 178.153 176.300 0.109 0.000 0.993 636 D CA 1.274 55.319 54.000 0.074 0.000 0.828 636 D CB -0.433 40.418 40.800 0.086 0.000 0.968 636 D HN 0.369 nan 8.370 nan 0.000 0.448 637 W N 1.690 123.035 121.300 0.075 0.000 2.298 637 W HA -0.222 4.438 4.660 -0.000 0.000 0.328 637 W C 2.228 178.756 176.519 0.015 0.000 1.259 637 W CA 1.686 59.096 57.345 0.107 0.000 1.251 637 W CB -0.767 28.897 29.460 0.340 0.000 1.161 637 W HN -0.060 nan 8.180 nan 0.000 0.466 638 I N 0.647 121.199 120.570 -0.029 0.000 2.143 638 I HA -0.469 3.701 4.170 -0.000 0.000 0.245 638 I C 2.193 178.026 176.117 -0.474 0.000 1.068 638 I CA 2.348 63.441 61.300 -0.345 0.000 1.326 638 I CB -1.063 36.908 38.000 -0.048 0.000 1.028 638 I HN 0.224 nan 8.210 nan 0.000 0.412 639 N N -0.026 118.499 118.700 -0.292 0.000 2.120 639 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 639 N C 1.840 177.132 175.510 -0.363 0.000 1.024 639 N CA 1.141 54.011 53.050 -0.301 0.000 0.852 639 N CB 0.003 38.385 38.487 -0.174 0.000 1.003 639 N HN 0.349 nan 8.380 nan 0.000 0.424 640 E N -0.183 119.817 120.200 -0.333 0.000 2.015 640 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 640 E C 1.820 178.138 176.600 -0.470 0.000 0.991 640 E CA 1.436 57.647 56.400 -0.315 0.000 0.802 640 E CB 0.043 29.613 29.700 -0.216 0.000 0.759 640 E HN 0.291 nan 8.360 nan 0.000 0.447 641 T N 1.446 115.585 114.554 -0.690 0.000 2.620 641 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 641 T C 1.890 175.980 174.700 -1.017 0.000 1.044 641 T CA 1.553 63.116 62.100 -0.894 0.000 1.161 641 T CB -0.364 67.766 68.868 -1.231 0.000 0.862 641 T HN 0.155 nan 8.240 nan 0.000 0.438 642 I N 0.978 120.815 120.570 -1.221 0.000 2.286 642 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 642 I C 2.828 178.551 176.117 -0.657 0.000 1.115 642 I CA 1.070 61.454 61.300 -1.526 0.000 1.392 642 I CB -0.488 36.751 38.000 -1.268 0.000 1.065 642 I HN 0.245 nan 8.210 nan 0.000 0.418 643 A N 0.552 123.096 122.820 -0.459 0.000 1.832 643 A HA -0.150 4.170 4.320 -0.000 0.000 0.214 643 A C 2.359 179.851 177.584 -0.153 0.000 1.204 643 A CA 1.797 53.690 52.037 -0.239 0.000 0.606 643 A CB -0.903 17.974 19.000 -0.204 0.000 0.849 643 A HN 0.390 nan 8.150 nan 0.000 0.445 644 S N 0.609 116.201 115.700 -0.180 0.000 2.537 644 S HA -0.021 4.449 4.470 -0.000 0.000 0.240 644 S C 0.635 175.210 174.600 -0.041 0.000 0.981 644 S CA 0.578 58.716 58.200 -0.103 0.000 0.948 644 S CB -0.490 62.638 63.200 -0.119 0.000 0.759 644 S HN 0.614 nan 8.310 nan 0.000 0.531 645 N N 0.000 118.689 118.700 -0.018 0.000 1.763 645 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 645 N CA 0.000 53.150 53.050 0.166 0.000 0.885 645 N CB 0.000 38.586 38.487 0.164 0.000 1.341 645 N HN 0.000 nan 8.380 nan 0.000 0.667