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 2etm_1_B DATA FIRST_RESID 413 DATA SEQUENCE RDYEIQRERI ELGRCIGEGQ FGDVHQGIYM SPENPALAVA IKTCKNCTSD DATA SEQUENCE SVREKFLQEA LTMRQFDHPH IVKLIGVITE NPVWIIMELC TLGELRSFLQ DATA SEQUENCE VRKYSLDLAS LILYAYQLST ALAYLESKRF VHRDIAARNV LVSSNDCVKL DATA SEQUENCE GDFGLSRXXX XXXXXXXXXX XLPIKWMAPE SINFRRFTSA SDVWMFGVCM DATA SEQUENCE WEILMHGVKP FQGVKNNDVI GRIENGERLP MPPNCPPTLY SLMTKCWAYD DATA SEQUENCE PSRRPRFTEL KAQLSTILEE EKAQQEE 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 413 R HA 0.000 nan 4.340 nan 0.000 0.208 413 R C 0.000 176.328 176.300 0.046 0.000 0.893 413 R CA 0.000 56.117 56.100 0.028 0.000 0.921 413 R CB 0.000 30.310 30.300 0.016 0.000 0.687 414 D N 0.919 121.321 120.400 0.003 0.000 3.004 414 D HA -0.327 4.315 4.640 0.003 0.000 0.205 414 D C -0.303 175.924 176.300 -0.121 0.000 1.186 414 D CA 2.364 56.332 54.000 -0.054 0.000 0.879 414 D CB -0.660 40.094 40.800 -0.075 0.000 1.010 414 D HN 0.779 nan 8.370 nan 0.000 0.367 415 Y N -0.533 119.746 120.300 -0.035 0.000 2.610 415 Y HA 0.202 4.754 4.550 0.003 0.000 0.254 415 Y C 0.874 176.747 175.900 -0.046 0.000 1.110 415 Y CA -0.477 57.596 58.100 -0.046 0.000 1.238 415 Y CB 0.718 39.138 38.460 -0.066 0.000 1.322 415 Y HN -0.099 nan 8.280 nan 0.000 0.547 416 E N 2.361 122.621 120.200 0.101 0.000 2.415 416 E HA 0.202 4.554 4.350 0.003 0.000 0.263 416 E C -0.596 176.031 176.600 0.044 0.000 0.995 416 E CA 0.441 56.873 56.400 0.054 0.000 0.915 416 E CB 0.204 29.922 29.700 0.029 0.000 0.951 416 E HN 0.364 nan 8.360 nan 0.000 0.449 417 I N 1.600 122.192 120.570 0.038 0.000 3.206 417 I HA 0.349 4.521 4.170 0.003 0.000 0.313 417 I C -0.111 176.046 176.117 0.066 0.000 1.103 417 I CA -1.426 59.908 61.300 0.056 0.000 0.985 417 I CB 1.514 39.514 38.000 0.000 0.000 1.240 417 I HN 0.295 nan 8.210 nan 0.000 0.464 418 Q N 1.199 121.070 119.800 0.118 0.000 2.294 418 Q HA 0.206 4.548 4.340 0.003 0.000 0.257 418 Q C 0.609 176.680 176.000 0.118 0.000 0.955 418 Q CA -0.449 55.412 55.803 0.097 0.000 0.936 418 Q CB 1.885 30.685 28.738 0.103 0.000 1.188 418 Q HN 0.379 nan 8.270 nan 0.000 0.420 419 R N 2.666 123.195 120.500 0.048 0.000 2.117 419 R HA -0.228 4.114 4.340 0.003 0.000 0.243 419 R C 0.799 177.176 176.300 0.129 0.000 1.143 419 R CA 2.037 58.163 56.100 0.042 0.000 0.968 419 R CB 0.133 30.374 30.300 -0.099 0.000 0.863 419 R HN 0.621 nan 8.270 nan 0.000 0.444 420 E N -0.282 119.974 120.200 0.094 0.000 2.409 420 E HA -0.040 4.312 4.350 0.003 0.000 0.198 420 E C 1.207 177.880 176.600 0.122 0.000 1.024 420 E CA 0.705 57.162 56.400 0.095 0.000 0.861 420 E CB -0.058 29.676 29.700 0.057 0.000 0.788 420 E HN 0.258 nan 8.360 nan 0.000 0.521 421 R N 0.457 121.060 120.500 0.172 0.000 2.363 421 R HA 0.166 4.508 4.340 0.003 0.000 0.236 421 R C -0.270 176.211 176.300 0.302 0.000 0.966 421 R CA 0.111 56.329 56.100 0.197 0.000 1.100 421 R CB 0.316 30.765 30.300 0.250 0.000 1.125 421 R HN 0.103 nan 8.270 nan 0.000 0.514 422 I N 0.962 121.693 120.570 0.269 0.000 2.466 422 I HA 0.217 4.389 4.170 0.003 0.000 0.289 422 I C -0.375 175.849 176.117 0.179 0.000 1.026 422 I CA -0.605 60.857 61.300 0.270 0.000 1.078 422 I CB 2.041 40.259 38.000 0.362 0.000 1.249 422 I HN -0.033 nan 8.210 nan 0.000 0.429 423 E N 6.851 127.117 120.200 0.109 0.000 2.121 423 E HA 0.341 4.693 4.350 0.003 0.000 0.255 423 E C -0.271 176.321 176.600 -0.014 0.000 0.906 423 E CA -0.532 55.898 56.400 0.050 0.000 0.745 423 E CB 1.517 31.239 29.700 0.036 0.000 1.155 423 E HN 0.482 nan 8.360 nan 0.000 0.424 424 L N -0.506 120.669 121.223 -0.079 0.000 2.467 424 L HA 0.700 5.042 4.340 0.003 0.000 0.270 424 L C 0.426 177.180 176.870 -0.194 0.000 1.205 424 L CA -0.323 54.388 54.840 -0.215 0.000 0.828 424 L CB 0.543 42.358 42.059 -0.407 0.000 1.101 424 L HN 0.497 nan 8.230 nan 0.000 0.479 425 G N 2.033 110.716 108.800 -0.195 0.000 3.747 425 G HA2 0.410 4.372 3.960 0.003 0.000 0.289 425 G HA3 0.410 4.372 3.960 0.003 0.000 0.289 425 G C -0.748 174.132 174.900 -0.035 0.000 3.650 425 G CA -0.301 44.723 45.100 -0.127 0.000 0.560 425 G HN 1.041 nan 8.290 nan 0.000 0.267 426 R N 0.258 120.755 120.500 -0.006 0.000 1.067 426 R HA -0.140 4.202 4.340 0.003 0.000 0.430 426 R C -0.416 176.100 176.300 0.359 0.000 1.313 426 R CA -0.076 56.108 56.100 0.139 0.000 0.711 426 R CB -1.454 28.887 30.300 0.069 0.000 2.623 426 R HN 1.220 nan 8.270 nan 0.000 0.523 427 C N 7.320 126.848 119.300 0.379 0.000 2.648 427 C HA 0.411 4.873 4.460 0.003 0.000 0.419 427 C C 2.061 177.040 174.990 -0.017 0.000 1.352 427 C CA 0.205 59.218 59.018 -0.009 0.000 1.816 427 C CB -0.683 26.985 27.740 -0.119 0.000 2.598 427 C HN 0.649 nan 8.230 nan 0.000 0.598 428 I N 4.316 124.844 120.570 -0.071 0.000 3.927 428 I HA 0.568 4.740 4.170 0.003 0.000 0.332 428 I C 0.679 176.770 176.117 -0.043 0.000 1.485 428 I CA 0.401 61.683 61.300 -0.029 0.000 1.131 428 I CB -0.717 37.278 38.000 -0.009 0.000 1.092 428 I HN 0.955 nan 8.210 nan 0.000 0.410 429 G N 2.230 110.982 108.800 -0.079 0.000 2.334 429 G HA2 0.067 4.029 3.960 0.003 0.000 0.315 429 G HA3 0.067 4.029 3.960 0.003 0.000 0.315 429 G C -1.612 173.241 174.900 -0.078 0.000 1.284 429 G CA -0.329 44.736 45.100 -0.058 0.000 0.985 429 G HN 0.625 nan 8.290 nan 0.000 0.504 430 E N -0.825 119.350 120.200 -0.041 0.000 2.317 430 E HA 0.716 5.068 4.350 0.003 0.000 0.270 430 E C 0.324 176.929 176.600 0.008 0.000 0.885 430 E CA -0.621 55.761 56.400 -0.029 0.000 0.760 430 E CB 1.997 31.681 29.700 -0.027 0.000 1.227 430 E HN 1.179 nan 8.360 nan 0.000 0.434 431 G N 0.388 109.217 108.800 0.048 0.000 2.642 431 G HA2 0.059 4.021 3.960 0.003 0.000 0.291 431 G HA3 0.059 4.021 3.960 0.003 0.000 0.291 431 G C 0.228 175.180 174.900 0.087 0.000 1.345 431 G CA -0.501 44.657 45.100 0.098 0.000 1.043 431 G HN 0.667 nan 8.290 nan 0.000 0.528 432 Q N -1.395 118.468 119.800 0.105 0.000 2.364 432 Q HA 0.030 4.372 4.340 0.003 0.000 0.207 432 Q C 1.234 177.112 176.000 -0.205 0.000 0.970 432 Q CA 1.154 56.917 55.803 -0.066 0.000 0.888 432 Q CB -0.072 28.585 28.738 -0.134 0.000 0.951 432 Q HN 0.555 nan 8.270 nan 0.000 0.469 433 F N -1.348 118.640 119.950 0.063 0.000 2.704 433 F HA 0.361 4.890 4.527 0.003 0.000 0.304 433 F C 0.922 176.688 175.800 -0.055 0.000 1.094 433 F CA 0.349 58.356 58.000 0.011 0.000 1.275 433 F CB 1.552 40.578 39.000 0.045 0.000 1.073 433 F HN 0.067 nan 8.300 nan 0.000 0.586 434 G N -0.771 108.106 108.800 0.129 0.000 2.341 434 G HA2 0.061 4.024 3.960 0.003 0.000 0.293 434 G HA3 0.061 4.024 3.960 0.003 0.000 0.293 434 G C -1.976 172.934 174.900 0.017 0.000 1.298 434 G CA -1.129 43.999 45.100 0.047 0.000 0.868 434 G HN -0.249 nan 8.290 nan 0.000 0.540 435 D N -0.370 120.007 120.400 -0.038 0.000 2.399 435 D HA 0.434 5.077 4.640 0.003 0.000 0.241 435 D C 0.255 176.445 176.300 -0.184 0.000 1.133 435 D CA 0.298 54.214 54.000 -0.140 0.000 0.890 435 D CB 1.784 42.449 40.800 -0.225 0.000 1.201 435 D HN 0.283 nan 8.370 nan 0.000 0.432 436 V N 3.348 123.123 119.914 -0.232 0.000 2.459 436 V HA 0.220 4.342 4.120 0.003 0.000 0.295 436 V C 0.120 176.022 176.094 -0.321 0.000 1.029 436 V CA -0.706 61.483 62.300 -0.186 0.000 0.874 436 V CB 1.653 33.432 31.823 -0.073 0.000 0.985 436 V HN 0.488 nan 8.190 nan 0.000 0.438 437 H N 3.258 122.259 119.070 -0.115 0.000 2.651 437 H HA 0.380 4.938 4.556 0.002 0.000 0.353 437 H C 0.125 175.396 175.328 -0.095 0.000 1.178 437 H CA -0.547 55.432 56.048 -0.114 0.000 1.224 437 H CB 2.266 31.922 29.762 -0.177 0.000 1.702 437 H HN 0.735 nan 8.280 nan 0.000 0.550 438 Q N 0.742 120.597 119.800 0.091 0.000 2.189 438 Q HA 0.245 4.587 4.340 0.003 0.000 0.221 438 Q C 0.625 176.636 176.000 0.019 0.000 0.848 438 Q CA -0.382 55.441 55.803 0.035 0.000 1.007 438 Q CB 0.275 29.034 28.738 0.034 0.000 1.116 438 Q HN 0.710 nan 8.270 nan 0.000 0.481 439 G N 2.355 111.153 108.800 -0.004 0.000 1.994 439 G HA2 -0.014 3.948 3.960 0.003 0.000 0.975 439 G HA3 -0.014 3.948 3.960 0.003 0.000 0.975 439 G C 0.080 174.996 174.900 0.027 0.000 1.199 439 G CA 0.593 45.687 45.100 -0.011 0.000 1.368 439 G HN 0.722 nan 8.290 nan 0.000 0.737 440 I N -3.633 116.969 120.570 0.054 0.000 2.841 440 I HA 0.642 4.814 4.170 0.003 0.000 0.298 440 I C -1.986 174.231 176.117 0.167 0.000 1.304 440 I CA -1.307 60.048 61.300 0.091 0.000 1.019 440 I CB 2.458 40.491 38.000 0.057 0.000 1.282 440 I HN 0.508 nan 8.210 nan 0.000 0.432 441 Y N 7.562 127.878 120.300 0.027 0.000 2.335 441 Y HA 0.578 5.130 4.550 0.003 0.000 0.338 441 Y C -0.639 175.280 175.900 0.032 0.000 0.977 441 Y CA -1.662 56.462 58.100 0.040 0.000 1.114 441 Y CB 1.811 40.300 38.460 0.048 0.000 1.182 441 Y HN 0.512 nan 8.280 nan 0.000 0.463 442 M N 5.319 124.736 119.600 -0.305 0.000 3.586 442 M HA 0.167 4.649 4.480 0.003 0.000 0.225 442 M C 0.172 176.081 176.300 -0.651 0.000 1.428 442 M CA 0.003 55.096 55.300 -0.344 0.000 1.613 442 M CB -1.311 31.200 32.600 -0.148 0.000 1.063 442 M HN 0.582 nan 8.290 nan 0.000 0.593 443 S N 3.003 118.161 115.700 -0.903 0.000 3.074 443 S HA -0.022 4.451 4.470 0.003 0.000 0.359 443 S C -1.268 173.135 174.600 -0.328 0.000 1.207 443 S CA -0.590 57.169 58.200 -0.736 0.000 1.061 443 S CB -0.124 62.879 63.200 -0.328 0.000 0.769 443 S HN 0.397 nan 8.310 nan 0.000 0.512 444 P HA -0.181 nan 4.420 nan 0.000 0.216 444 P C 1.177 178.434 177.300 -0.072 0.000 1.153 444 P CA 1.247 64.289 63.100 -0.097 0.000 0.858 444 P CB 0.107 31.788 31.700 -0.032 0.000 0.789 445 E N -2.556 117.608 120.200 -0.059 0.000 2.489 445 E HA 0.119 4.471 4.350 0.003 0.000 0.204 445 E C 0.200 176.774 176.600 -0.044 0.000 1.006 445 E CA -0.043 56.332 56.400 -0.041 0.000 0.936 445 E CB -0.082 29.603 29.700 -0.025 0.000 1.002 445 E HN 0.271 nan 8.360 nan 0.000 0.488 446 N N 1.800 120.461 118.700 -0.064 0.000 2.328 446 N HA 0.359 5.101 4.740 0.003 0.000 0.299 446 N C -2.850 172.613 175.510 -0.078 0.000 1.179 446 N CA -1.910 51.108 53.050 -0.053 0.000 0.793 446 N CB 1.529 40.000 38.487 -0.027 0.000 1.366 446 N HN -0.163 nan 8.380 nan 0.000 0.493 447 P HA 0.098 nan 4.420 nan 0.000 0.271 447 P C -0.517 176.746 177.300 -0.060 0.000 1.220 447 P CA -0.116 62.954 63.100 -0.051 0.000 0.768 447 P CB 0.295 31.977 31.700 -0.029 0.000 0.848 448 A N 3.987 126.763 122.820 -0.075 0.000 2.608 448 A HA 0.233 4.555 4.320 0.003 0.000 0.239 448 A C 0.103 177.676 177.584 -0.019 0.000 1.018 448 A CA 0.754 52.748 52.037 -0.071 0.000 0.766 448 A CB -0.962 18.008 19.000 -0.051 0.000 0.928 448 A HN 0.514 nan 8.150 nan 0.000 0.512 449 L N 0.336 121.569 121.223 0.017 0.000 2.371 449 L HA 0.905 5.248 4.340 0.003 0.000 0.262 449 L C 0.123 177.041 176.870 0.079 0.000 1.006 449 L CA -1.239 53.631 54.840 0.051 0.000 0.818 449 L CB 0.522 42.619 42.059 0.063 0.000 1.354 449 L HN 0.927 nan 8.230 nan 0.000 0.415 450 A N 1.803 124.657 122.820 0.057 0.000 2.440 450 A HA 0.671 4.993 4.320 0.003 0.000 0.251 450 A C 0.122 177.743 177.584 0.061 0.000 1.089 450 A CA 0.312 52.381 52.037 0.054 0.000 0.779 450 A CB -0.121 18.900 19.000 0.035 0.000 1.022 450 A HN 1.605 nan 8.150 nan 0.000 0.492 451 V N -1.021 118.928 119.914 0.059 0.000 3.114 451 V HA 0.895 5.017 4.120 0.003 0.000 0.308 451 V C 0.072 176.175 176.094 0.015 0.000 1.168 451 V CA -0.589 61.736 62.300 0.042 0.000 1.015 451 V CB 1.146 33.001 31.823 0.053 0.000 1.050 451 V HN 1.621 nan 8.190 nan 0.000 0.433 452 A N 2.874 125.694 122.820 0.001 0.000 2.304 452 A HA 0.912 5.234 4.320 0.003 0.000 0.301 452 A C -0.465 177.098 177.584 -0.035 0.000 1.132 452 A CA -0.613 51.417 52.037 -0.012 0.000 0.819 452 A CB 0.479 19.475 19.000 -0.006 0.000 1.094 452 A HN 0.943 nan 8.150 nan 0.000 0.492 453 I N 2.142 122.674 120.570 -0.063 0.000 2.476 453 I HA 0.228 4.400 4.170 0.003 0.000 0.281 453 I C -0.188 175.859 176.117 -0.117 0.000 1.040 453 I CA -0.224 60.999 61.300 -0.129 0.000 1.094 453 I CB 1.678 39.502 38.000 -0.293 0.000 1.219 453 I HN 0.605 nan 8.210 nan 0.000 0.450 454 K N 4.515 124.916 120.400 0.002 0.000 2.234 454 K HA 0.455 4.777 4.320 0.003 0.000 0.282 454 K C 0.133 176.864 176.600 0.219 0.000 1.039 454 K CA -0.306 56.052 56.287 0.119 0.000 0.928 454 K CB 1.461 34.096 32.500 0.224 0.000 1.039 454 K HN 0.629 nan 8.250 nan 0.000 0.470 455 T N -1.524 113.100 114.554 0.116 0.000 2.950 455 T HA 0.465 4.817 4.350 0.003 0.000 0.288 455 T C -0.554 174.094 174.700 -0.088 0.000 1.035 455 T CA -0.889 61.285 62.100 0.122 0.000 1.028 455 T CB 1.483 70.404 68.868 0.088 0.000 1.109 455 T HN 0.661 nan 8.240 nan 0.000 0.514 456 C N 2.877 122.017 119.300 -0.267 0.000 2.446 456 C HA 0.626 5.088 4.460 0.003 0.000 0.329 456 C C 0.968 175.866 174.990 -0.153 0.000 1.166 456 C CA -0.674 58.077 59.018 -0.446 0.000 1.341 456 C CB 0.364 27.331 27.740 -1.287 0.000 1.970 456 C HN 1.163 nan 8.230 nan 0.000 0.452 457 K N 2.807 123.176 120.400 -0.051 0.000 2.367 457 K HA 0.186 4.508 4.320 0.003 0.000 0.194 457 K C 0.469 177.065 176.600 -0.007 0.000 1.027 457 K CA 0.388 56.669 56.287 -0.010 0.000 1.075 457 K CB 0.104 32.611 32.500 0.011 0.000 0.845 457 K HN 0.561 nan 8.250 nan 0.000 0.529 458 N N 0.697 119.398 118.700 0.001 0.000 2.203 458 N HA 0.055 4.797 4.740 0.003 0.000 0.207 458 N C -0.078 175.441 175.510 0.015 0.000 1.130 458 N CA -0.033 53.028 53.050 0.018 0.000 0.861 458 N CB 0.366 38.877 38.487 0.040 0.000 1.005 458 N HN 0.133 nan 8.380 nan 0.000 0.507 459 C N 1.593 120.877 119.300 -0.027 0.000 2.479 459 C HA 0.021 4.483 4.460 0.003 0.000 0.337 459 C C 1.865 176.845 174.990 -0.017 0.000 1.429 459 C CA 0.559 59.553 59.018 -0.040 0.000 1.532 459 C CB -2.226 25.439 27.740 -0.126 0.000 1.563 459 C HN 0.393 nan 8.230 nan 0.000 0.604 460 T N -2.226 112.327 114.554 -0.003 0.000 3.037 460 T HA -0.009 4.343 4.350 0.003 0.000 0.252 460 T C 0.890 175.595 174.700 0.009 0.000 1.073 460 T CA 0.381 62.480 62.100 -0.002 0.000 1.091 460 T CB 0.081 68.948 68.868 -0.001 0.000 0.935 460 T HN 0.491 nan 8.240 nan 0.000 0.488 461 S N 1.793 117.505 115.700 0.020 0.000 2.439 461 S HA 0.104 4.576 4.470 0.003 0.000 0.282 461 S C 0.851 175.473 174.600 0.037 0.000 1.170 461 S CA -0.734 57.484 58.200 0.029 0.000 1.054 461 S CB 0.258 63.482 63.200 0.039 0.000 0.956 461 S HN 0.136 nan 8.310 nan 0.000 0.490 462 D N 3.637 124.054 120.400 0.029 0.000 2.133 462 D HA -0.161 4.481 4.640 0.003 0.000 0.195 462 D C 2.126 178.452 176.300 0.043 0.000 0.997 462 D CA 1.910 55.928 54.000 0.030 0.000 0.840 462 D CB -0.430 40.383 40.800 0.021 0.000 0.947 462 D HN 0.749 nan 8.370 nan 0.000 0.452 463 S N 0.462 116.192 115.700 0.049 0.000 2.383 463 S HA -0.102 4.370 4.470 0.003 0.000 0.227 463 S C 2.321 176.980 174.600 0.099 0.000 1.026 463 S CA 0.847 59.085 58.200 0.062 0.000 0.981 463 S CB -0.649 62.585 63.200 0.057 0.000 0.818 463 S HN 0.100 nan 8.310 nan 0.000 0.472 464 V N 2.627 122.611 119.914 0.117 0.000 2.307 464 V HA -0.122 4.000 4.120 0.003 0.000 0.245 464 V C 2.916 179.103 176.094 0.155 0.000 1.045 464 V CA 2.153 64.573 62.300 0.200 0.000 1.024 464 V CB -0.903 31.029 31.823 0.180 0.000 0.651 464 V HN 0.553 nan 8.190 nan 0.000 0.449 465 R N 0.209 120.762 120.500 0.087 0.000 2.105 465 R HA -0.252 4.090 4.340 0.003 0.000 0.239 465 R C 2.294 178.638 176.300 0.073 0.000 1.135 465 R CA 2.207 58.351 56.100 0.073 0.000 0.967 465 R CB -0.255 30.073 30.300 0.048 0.000 0.861 465 R HN 0.696 nan 8.270 nan 0.000 0.442 466 E N 0.365 120.598 120.200 0.054 0.000 2.107 466 E HA -0.160 4.192 4.350 0.003 0.000 0.191 466 E C 1.375 177.982 176.600 0.012 0.000 0.982 466 E CA 1.130 57.547 56.400 0.028 0.000 0.809 466 E CB 0.201 29.918 29.700 0.029 0.000 0.756 466 E HN 0.360 nan 8.360 nan 0.000 0.459 467 K N -0.381 120.050 120.400 0.053 0.000 2.296 467 K HA -0.076 4.246 4.320 0.003 0.000 0.200 467 K C 1.821 178.350 176.600 -0.119 0.000 1.048 467 K CA 0.708 57.035 56.287 0.067 0.000 0.966 467 K CB -0.083 32.568 32.500 0.252 0.000 0.754 467 K HN 0.147 nan 8.250 nan 0.000 0.466 468 F N 1.270 120.910 119.950 -0.516 0.000 2.149 468 F HA -0.044 4.485 4.527 0.003 0.000 0.294 468 F C 1.566 177.131 175.800 -0.392 0.000 1.095 468 F CA 0.793 58.264 58.000 -0.882 0.000 1.276 468 F CB -0.051 38.411 39.000 -0.898 0.000 1.023 468 F HN -0.175 nan 8.300 nan 0.000 0.480 469 L N 1.188 122.221 121.223 -0.316 0.000 2.362 469 L HA -0.140 4.202 4.340 0.003 0.000 0.219 469 L C 2.530 179.243 176.870 -0.262 0.000 1.134 469 L CA 1.428 56.079 54.840 -0.315 0.000 0.807 469 L CB -1.554 40.441 42.059 -0.107 0.000 0.927 469 L HN 0.431 nan 8.230 nan 0.000 0.447 470 Q N 0.147 119.829 119.800 -0.197 0.000 2.181 470 Q HA -0.290 4.052 4.340 0.003 0.000 0.205 470 Q C 1.911 177.829 176.000 -0.137 0.000 0.980 470 Q CA 2.140 57.870 55.803 -0.122 0.000 0.862 470 Q CB -0.122 28.583 28.738 -0.055 0.000 0.905 470 Q HN 0.687 nan 8.270 nan 0.000 0.429 471 E N -0.112 119.967 120.200 -0.201 0.000 2.110 471 E HA -0.175 4.177 4.350 0.003 0.000 0.193 471 E C 1.846 178.329 176.600 -0.196 0.000 0.988 471 E CA 1.120 57.432 56.400 -0.147 0.000 0.804 471 E CB -0.167 29.419 29.700 -0.191 0.000 0.745 471 E HN 0.490 nan 8.360 nan 0.000 0.458 472 A N 0.921 123.568 122.820 -0.288 0.000 1.897 472 A HA -0.080 4.242 4.320 0.003 0.000 0.215 472 A C 2.188 179.581 177.584 -0.318 0.000 1.181 472 A CA 0.914 52.759 52.037 -0.319 0.000 0.620 472 A CB -0.606 18.198 19.000 -0.327 0.000 0.821 472 A HN 0.319 nan 8.150 nan 0.000 0.443 473 L N -0.605 120.471 121.223 -0.245 0.000 2.131 473 L HA -0.167 4.175 4.340 0.003 0.000 0.210 473 L C 2.747 179.455 176.870 -0.270 0.000 1.092 473 L CA 1.701 56.412 54.840 -0.216 0.000 0.759 473 L CB -0.624 41.351 42.059 -0.141 0.000 0.903 473 L HN 0.351 nan 8.230 nan 0.000 0.435 474 T N -0.675 113.729 114.554 -0.250 0.000 2.770 474 T HA -0.145 4.208 4.350 0.003 0.000 0.263 474 T C 1.876 176.181 174.700 -0.658 0.000 1.039 474 T CA 1.268 63.177 62.100 -0.317 0.000 1.142 474 T CB -0.107 68.722 68.868 -0.065 0.000 0.868 474 T HN 0.223 nan 8.240 nan 0.000 0.435 475 M N 0.553 119.846 119.600 -0.511 0.000 2.296 475 M HA 0.027 4.509 4.480 0.003 0.000 0.265 475 M C 2.379 178.334 176.300 -0.575 0.000 1.064 475 M CA 0.930 55.888 55.300 -0.570 0.000 1.109 475 M CB -0.263 32.126 32.600 -0.350 0.000 1.396 475 M HN 0.063 nan 8.290 nan 0.000 0.430 476 R N 0.774 120.953 120.500 -0.535 0.000 2.193 476 R HA -0.180 4.162 4.340 0.003 0.000 0.229 476 R C 1.606 177.700 176.300 -0.343 0.000 1.110 476 R CA 1.447 57.295 56.100 -0.421 0.000 0.988 476 R CB 0.005 30.110 30.300 -0.325 0.000 0.871 476 R HN 0.511 nan 8.270 nan 0.000 0.458 477 Q N -0.926 118.502 119.800 -0.621 0.000 2.331 477 Q HA 0.052 4.394 4.340 0.003 0.000 0.203 477 Q C -0.205 175.518 176.000 -0.462 0.000 0.944 477 Q CA 0.498 55.935 55.803 -0.611 0.000 0.892 477 Q CB 0.291 28.510 28.738 -0.865 0.000 0.983 477 Q HN 0.217 nan 8.270 nan 0.000 0.482 478 F N 0.224 120.080 119.950 -0.157 0.000 2.432 478 F HA 0.419 4.948 4.527 0.003 0.000 0.329 478 F C 0.063 175.828 175.800 -0.059 0.000 1.076 478 F CA -1.278 56.698 58.000 -0.040 0.000 1.018 478 F CB 1.280 40.170 39.000 -0.184 0.000 1.201 478 F HN -0.211 nan 8.300 nan 0.000 0.489 479 D N 1.362 121.857 120.400 0.159 0.000 2.318 479 D HA 0.123 4.765 4.640 0.003 0.000 0.233 479 D C -1.738 174.450 176.300 -0.187 0.000 1.348 479 D CA -0.173 53.822 54.000 -0.007 0.000 0.983 479 D CB 0.500 41.321 40.800 0.035 0.000 1.416 479 D HN 0.666 nan 8.370 nan 0.000 0.558 480 H N 3.275 122.124 119.070 -0.368 0.000 2.996 480 H HA 0.337 4.895 4.556 0.003 0.000 0.368 480 H C -2.105 173.038 175.328 -0.309 0.000 1.185 480 H CA -1.518 54.243 56.048 -0.478 0.000 1.160 480 H CB 2.849 32.142 29.762 -0.782 0.000 1.820 480 H HN 0.074 nan 8.280 nan 0.000 0.547 481 P HA -0.047 nan 4.420 nan 0.000 0.230 481 P C 0.411 177.298 177.300 -0.688 0.000 1.158 481 P CA 1.020 63.710 63.100 -0.683 0.000 0.769 481 P CB 0.458 31.703 31.700 -0.758 0.000 0.807 482 H N -1.007 118.010 119.070 -0.088 0.000 2.512 482 H HA 0.404 4.962 4.556 0.003 0.000 0.276 482 H C 0.437 175.835 175.328 0.117 0.000 1.126 482 H CA -0.326 55.776 56.048 0.091 0.000 1.060 482 H CB 0.677 30.525 29.762 0.143 0.000 1.646 482 H HN 0.196 nan 8.280 nan 0.000 0.571 483 I N 1.392 122.050 120.570 0.145 0.000 2.447 483 I HA 0.115 4.287 4.170 0.003 0.000 0.287 483 I C 0.120 176.286 176.117 0.082 0.000 1.023 483 I CA -0.927 60.446 61.300 0.122 0.000 1.083 483 I CB 2.874 40.897 38.000 0.038 0.000 1.245 483 I HN -0.243 nan 8.210 nan 0.000 0.434 484 V N 6.618 126.612 119.914 0.134 0.000 2.583 484 V HA -0.121 4.001 4.120 0.003 0.000 0.302 484 V C 0.675 176.795 176.094 0.043 0.000 1.033 484 V CA 0.497 62.850 62.300 0.088 0.000 1.194 484 V CB -0.081 31.817 31.823 0.126 0.000 0.879 484 V HN 0.669 nan 8.190 nan 0.000 0.482 485 K N 4.462 124.864 120.400 0.002 0.000 2.218 485 K HA 0.412 4.734 4.320 0.003 0.000 0.276 485 K C -0.609 175.964 176.600 -0.046 0.000 1.022 485 K CA -0.848 55.424 56.287 -0.024 0.000 0.946 485 K CB 1.052 33.543 32.500 -0.015 0.000 1.000 485 K HN 0.502 nan 8.250 nan 0.000 0.468 486 L N 6.150 127.311 121.223 -0.103 0.000 2.265 486 L HA 0.172 4.514 4.340 0.003 0.000 0.288 486 L C 0.517 177.339 176.870 -0.080 0.000 1.058 486 L CA 0.074 54.801 54.840 -0.187 0.000 0.809 486 L CB 0.868 42.669 42.059 -0.430 0.000 1.179 486 L HN 0.755 nan 8.230 nan 0.000 0.429 487 I N 3.461 124.007 120.570 -0.040 0.000 3.081 487 I HA 0.406 4.578 4.170 0.003 0.000 0.274 487 I C 1.053 177.243 176.117 0.121 0.000 1.178 487 I CA 0.822 62.158 61.300 0.059 0.000 1.460 487 I CB -0.881 37.101 38.000 -0.031 0.000 1.137 487 I HN 0.714 nan 8.210 nan 0.000 0.443 488 G N 0.542 109.344 108.800 0.003 0.000 2.315 488 G HA2 0.454 4.416 3.960 0.003 0.000 0.294 488 G HA3 0.454 4.416 3.960 0.003 0.000 0.294 488 G C -1.541 173.341 174.900 -0.030 0.000 1.300 488 G CA 0.084 45.229 45.100 0.075 0.000 0.843 488 G HN 0.097 nan 8.290 nan 0.000 0.527 489 V N -2.510 117.414 119.914 0.017 0.000 3.114 489 V HA 0.891 5.013 4.120 0.003 0.000 0.308 489 V C -0.829 175.294 176.094 0.048 0.000 1.168 489 V CA -1.209 61.105 62.300 0.023 0.000 1.015 489 V CB 1.964 33.775 31.823 -0.021 0.000 1.050 489 V HN 0.929 nan 8.190 nan 0.000 0.433 490 I N 2.710 123.322 120.570 0.071 0.000 2.439 490 I HA 0.399 4.571 4.170 0.003 0.000 0.285 490 I C 1.139 177.246 176.117 -0.017 0.000 1.021 490 I CA -0.103 61.199 61.300 0.003 0.000 1.091 490 I CB 2.458 40.425 38.000 -0.054 0.000 1.242 490 I HN 0.976 nan 8.210 nan 0.000 0.439 491 T N 0.243 114.782 114.554 -0.026 0.000 3.057 491 T HA 0.172 4.524 4.350 0.003 0.000 0.254 491 T C 0.655 175.324 174.700 -0.053 0.000 1.094 491 T CA 0.057 62.145 62.100 -0.020 0.000 1.088 491 T CB 0.076 68.940 68.868 -0.007 0.000 0.934 491 T HN 0.322 nan 8.240 nan 0.000 0.497 492 E N 2.827 122.974 120.200 -0.089 0.000 2.313 492 E HA 0.260 4.612 4.350 0.003 0.000 0.276 492 E C -0.233 176.275 176.600 -0.154 0.000 1.031 492 E CA -0.283 56.057 56.400 -0.100 0.000 0.857 492 E CB 0.519 30.160 29.700 -0.098 0.000 1.040 492 E HN 0.552 nan 8.360 nan 0.000 0.408 493 N N 3.979 122.606 118.700 -0.122 0.000 2.407 493 N HA 0.051 4.793 4.740 0.003 0.000 0.250 493 N C -1.903 173.489 175.510 -0.196 0.000 1.236 493 N CA -0.757 52.208 53.050 -0.142 0.000 0.879 493 N CB 0.240 38.678 38.487 -0.082 0.000 1.088 493 N HN 0.230 nan 8.380 nan 0.000 0.450 494 P HA 0.083 nan 4.420 nan 0.000 0.275 494 P C -0.631 176.460 177.300 -0.348 0.000 1.227 494 P CA -0.242 62.740 63.100 -0.197 0.000 0.781 494 P CB 0.836 32.510 31.700 -0.043 0.000 0.906 495 V N 3.855 123.689 119.914 -0.133 0.000 2.455 495 V HA 0.149 4.271 4.120 0.003 0.000 0.273 495 V C 0.036 176.310 176.094 0.300 0.000 1.045 495 V CA -0.022 62.273 62.300 -0.008 0.000 0.976 495 V CB -0.296 31.566 31.823 0.066 0.000 0.993 495 V HN 0.556 nan 8.190 nan 0.000 0.475 496 W N 4.573 125.971 121.300 0.162 0.000 2.799 496 W HA 0.711 5.374 4.660 0.005 0.000 0.349 496 W C -0.465 176.154 176.519 0.166 0.000 1.100 496 W CA -1.661 55.806 57.345 0.204 0.000 1.174 496 W CB 1.394 30.916 29.460 0.102 0.000 1.427 496 W HN 0.291 nan 8.180 nan 0.000 0.547 497 I N 4.109 124.890 120.570 0.351 0.000 2.418 497 I HA 0.236 4.408 4.170 0.003 0.000 0.287 497 I C -0.582 175.560 176.117 0.041 0.000 1.008 497 I CA -0.905 60.429 61.300 0.055 0.000 1.104 497 I CB 1.336 39.217 38.000 -0.198 0.000 1.264 497 I HN -0.026 nan 8.210 nan 0.000 0.438 498 I N 6.991 127.558 120.570 -0.004 0.000 2.304 498 I HA 0.428 4.600 4.170 0.003 0.000 0.291 498 I C 0.119 176.192 176.117 -0.074 0.000 1.018 498 I CA -0.159 61.114 61.300 -0.046 0.000 1.260 498 I CB 0.815 38.750 38.000 -0.109 0.000 1.390 498 I HN 0.554 nan 8.210 nan 0.000 0.475 499 M N 4.539 124.109 119.600 -0.050 0.000 2.821 499 M HA 0.403 4.885 4.480 0.003 0.000 0.304 499 M C 0.246 176.538 176.300 -0.013 0.000 1.233 499 M CA -0.852 54.424 55.300 -0.039 0.000 0.851 499 M CB 2.111 34.695 32.600 -0.026 0.000 1.723 499 M HN 0.531 nan 8.290 nan 0.000 0.493 500 E N 1.098 121.297 120.200 -0.001 0.000 2.373 500 E HA 0.359 4.711 4.350 0.003 0.000 0.263 500 E C -1.277 175.330 176.600 0.011 0.000 1.073 500 E CA -0.683 55.725 56.400 0.013 0.000 0.894 500 E CB 1.174 30.880 29.700 0.010 0.000 1.008 500 E HN 0.442 nan 8.360 nan 0.000 0.420 501 L N 3.098 124.330 121.223 0.016 0.000 2.292 501 L HA 0.276 4.618 4.340 0.003 0.000 0.284 501 L C -1.149 175.724 176.870 0.004 0.000 1.065 501 L CA -0.615 54.232 54.840 0.011 0.000 0.806 501 L CB 1.124 43.194 42.059 0.018 0.000 1.175 501 L HN 0.829 nan 8.230 nan 0.000 0.431 502 C N 3.980 123.279 119.300 -0.002 0.000 2.170 502 C HA 0.164 4.627 4.460 0.003 0.000 0.339 502 C C 1.949 176.932 174.990 -0.012 0.000 1.056 502 C CA -0.159 58.850 59.018 -0.016 0.000 1.535 502 C CB -0.310 27.413 27.740 -0.028 0.000 1.785 502 C HN 0.956 nan 8.230 nan 0.000 0.440 503 T N -0.323 114.230 114.554 -0.002 0.000 2.760 503 T HA -0.190 4.162 4.350 0.003 0.000 0.269 503 T C 1.084 175.798 174.700 0.024 0.000 1.047 503 T CA 1.492 63.600 62.100 0.013 0.000 1.139 503 T CB -0.279 68.602 68.868 0.021 0.000 0.855 503 T HN 0.678 nan 8.240 nan 0.000 0.471 504 L N 0.943 122.169 121.223 0.005 0.000 2.629 504 L HA 0.413 4.755 4.340 0.003 0.000 0.230 504 L C 1.724 178.626 176.870 0.053 0.000 1.151 504 L CA -0.068 54.800 54.840 0.047 0.000 0.924 504 L CB -1.303 40.763 42.059 0.012 0.000 1.137 504 L HN 0.686 nan 8.230 nan 0.000 0.457 505 G N 1.285 110.094 108.800 0.015 0.000 2.598 505 G HA2 -0.327 3.635 3.960 0.003 0.000 0.244 505 G HA3 -0.327 3.635 3.960 0.003 0.000 0.244 505 G C -0.171 174.729 174.900 -0.001 0.000 1.302 505 G CA -0.106 45.007 45.100 0.022 0.000 0.903 505 G HN 0.388 nan 8.290 nan 0.000 0.575 506 E N -0.467 119.749 120.200 0.027 0.000 2.383 506 E HA 0.356 4.708 4.350 0.003 0.000 0.264 506 E C 1.613 178.238 176.600 0.041 0.000 1.050 506 E CA -0.255 56.156 56.400 0.018 0.000 0.896 506 E CB 0.803 30.520 29.700 0.029 0.000 0.982 506 E HN 0.693 nan 8.360 nan 0.000 0.424 507 L N 5.414 126.636 121.223 -0.002 0.000 2.083 507 L HA -0.148 4.194 4.340 0.003 0.000 0.209 507 L C 2.106 179.038 176.870 0.104 0.000 1.083 507 L CA 1.600 56.443 54.840 0.005 0.000 0.752 507 L CB -0.347 41.675 42.059 -0.063 0.000 0.899 507 L HN 0.585 nan 8.230 nan 0.000 0.433 508 R N -0.534 120.019 120.500 0.087 0.000 2.070 508 R HA -0.103 4.239 4.340 0.003 0.000 0.232 508 R C 2.187 178.547 176.300 0.101 0.000 1.138 508 R CA 1.665 57.825 56.100 0.099 0.000 0.936 508 R CB -1.228 29.129 30.300 0.096 0.000 0.839 508 R HN 0.445 nan 8.270 nan 0.000 0.429 509 S N 1.518 117.276 115.700 0.097 0.000 2.359 509 S HA -0.200 4.272 4.470 0.003 0.000 0.222 509 S C 1.742 176.396 174.600 0.091 0.000 1.038 509 S CA 1.550 59.799 58.200 0.082 0.000 1.051 509 S CB -0.698 62.551 63.200 0.081 0.000 0.944 509 S HN 0.307 nan 8.310 nan 0.000 0.433 510 F N 2.311 122.256 119.950 -0.007 0.000 2.111 510 F HA -0.213 4.317 4.527 0.004 0.000 0.300 510 F C 1.905 177.708 175.800 0.005 0.000 1.088 510 F CA 1.444 59.437 58.000 -0.012 0.000 1.243 510 F CB -0.359 38.611 39.000 -0.051 0.000 0.996 510 F HN 0.107 nan 8.300 nan 0.000 0.483 511 L N -0.621 120.681 121.223 0.131 0.000 2.044 511 L HA -0.205 4.137 4.340 0.003 0.000 0.205 511 L C 2.507 179.373 176.870 -0.006 0.000 1.075 511 L CA 1.417 56.306 54.840 0.082 0.000 0.747 511 L CB -0.926 41.217 42.059 0.140 0.000 0.903 511 L HN 0.174 nan 8.230 nan 0.000 0.435 512 Q N -0.389 119.408 119.800 -0.005 0.000 2.061 512 Q HA -0.204 4.138 4.340 0.003 0.000 0.204 512 Q C 2.321 178.257 176.000 -0.106 0.000 0.984 512 Q CA 1.803 57.578 55.803 -0.048 0.000 0.846 512 Q CB -0.343 28.390 28.738 -0.010 0.000 0.902 512 Q HN 0.292 nan 8.270 nan 0.000 0.421 513 V N 1.259 121.112 119.914 -0.101 0.000 2.287 513 V HA -0.247 3.876 4.120 0.003 0.000 0.248 513 V C 1.497 177.500 176.094 -0.152 0.000 1.053 513 V CA 1.753 63.985 62.300 -0.113 0.000 1.027 513 V CB -0.428 31.321 31.823 -0.122 0.000 0.646 513 V HN 0.359 nan 8.190 nan 0.000 0.447 514 R N 1.109 121.462 120.500 -0.245 0.000 2.568 514 R HA 0.096 4.438 4.340 0.003 0.000 0.288 514 R C 1.568 177.750 176.300 -0.198 0.000 1.077 514 R CA -0.013 55.964 56.100 -0.206 0.000 1.102 514 R CB -1.045 29.081 30.300 -0.291 0.000 1.278 514 R HN 0.729 nan 8.270 nan 0.000 0.560 515 K N -0.236 119.951 120.400 -0.356 0.000 2.442 515 K HA -0.150 4.172 4.320 0.003 0.000 0.199 515 K C 0.291 176.396 176.600 -0.826 0.000 1.044 515 K CA 1.420 57.259 56.287 -0.746 0.000 0.941 515 K CB -0.119 31.807 32.500 -0.957 0.000 0.759 515 K HN 0.169 nan 8.250 nan 0.000 0.472 516 Y N 0.391 120.563 120.300 -0.214 0.000 2.498 516 Y HA 0.223 4.774 4.550 0.003 0.000 0.259 516 Y C 1.589 177.437 175.900 -0.087 0.000 1.086 516 Y CA -0.030 57.979 58.100 -0.151 0.000 1.287 516 Y CB 0.838 39.229 38.460 -0.115 0.000 1.146 516 Y HN 0.058 nan 8.280 nan 0.000 0.523 517 S N -0.061 115.665 115.700 0.044 0.000 2.556 517 S HA 0.288 4.760 4.470 0.003 0.000 0.216 517 S C 0.201 174.826 174.600 0.041 0.000 0.970 517 S CA -0.013 58.208 58.200 0.035 0.000 0.912 517 S CB 0.085 63.291 63.200 0.010 0.000 0.790 517 S HN 0.106 nan 8.310 nan 0.000 0.504 518 L N 3.463 124.721 121.223 0.058 0.000 2.333 518 L HA 0.418 4.760 4.340 0.003 0.000 0.280 518 L C -0.625 176.307 176.870 0.103 0.000 1.004 518 L CA -0.904 54.001 54.840 0.108 0.000 0.820 518 L CB 1.407 43.577 42.059 0.184 0.000 1.247 518 L HN 0.164 nan 8.230 nan 0.000 0.416 519 D N 2.999 123.436 120.400 0.061 0.000 2.354 519 D HA 0.093 4.735 4.640 0.003 0.000 0.247 519 D C 1.147 177.452 176.300 0.009 0.000 1.138 519 D CA -0.601 53.419 54.000 0.033 0.000 0.958 519 D CB 1.497 42.303 40.800 0.011 0.000 1.144 519 D HN 0.342 nan 8.370 nan 0.000 0.458 520 L N 0.585 121.804 121.223 -0.007 0.000 1.971 520 L HA -0.306 4.036 4.340 0.003 0.000 0.215 520 L C 2.591 179.419 176.870 -0.070 0.000 1.072 520 L CA 2.207 57.024 54.840 -0.038 0.000 0.758 520 L CB -0.688 41.351 42.059 -0.035 0.000 0.889 520 L HN 0.649 nan 8.230 nan 0.000 0.433 521 A N -1.222 121.559 122.820 -0.066 0.000 2.023 521 A HA -0.301 4.021 4.320 0.003 0.000 0.223 521 A C 2.404 179.889 177.584 -0.164 0.000 1.180 521 A CA 2.520 54.502 52.037 -0.093 0.000 0.659 521 A CB -0.678 18.280 19.000 -0.070 0.000 0.817 521 A HN 0.501 nan 8.150 nan 0.000 0.466 522 S N -0.878 114.709 115.700 -0.188 0.000 2.377 522 S HA 0.060 4.532 4.470 0.003 0.000 0.223 522 S C 1.806 176.012 174.600 -0.657 0.000 1.030 522 S CA 1.002 58.957 58.200 -0.408 0.000 0.970 522 S CB -0.344 62.731 63.200 -0.208 0.000 0.830 522 S HN 0.536 nan 8.310 nan 0.000 0.473 523 L N 1.148 122.218 121.223 -0.256 0.000 1.994 523 L HA -0.116 4.226 4.340 0.003 0.000 0.208 523 L C 2.187 178.995 176.870 -0.103 0.000 1.071 523 L CA 1.361 56.145 54.840 -0.094 0.000 0.745 523 L CB -0.712 41.307 42.059 -0.066 0.000 0.892 523 L HN 0.288 nan 8.230 nan 0.000 0.431 524 I N -0.200 120.308 120.570 -0.103 0.000 2.264 524 I HA -0.309 3.863 4.170 0.003 0.000 0.248 524 I C 2.523 178.625 176.117 -0.025 0.000 1.111 524 I CA 1.052 62.327 61.300 -0.043 0.000 1.382 524 I CB -0.250 37.724 38.000 -0.044 0.000 1.060 524 I HN 0.250 nan 8.210 nan 0.000 0.418 525 L N 0.091 121.223 121.223 -0.151 0.000 2.131 525 L HA -0.222 4.120 4.340 0.003 0.000 0.210 525 L C 2.277 179.146 176.870 -0.001 0.000 1.092 525 L CA 1.860 56.631 54.840 -0.114 0.000 0.759 525 L CB -0.667 41.245 42.059 -0.246 0.000 0.903 525 L HN 0.204 nan 8.230 nan 0.000 0.435 526 Y N -0.922 119.416 120.300 0.064 0.000 2.220 526 Y HA -0.089 4.463 4.550 0.003 0.000 0.291 526 Y C 2.558 178.500 175.900 0.069 0.000 1.129 526 Y CA 0.413 58.535 58.100 0.036 0.000 1.161 526 Y CB -0.549 37.929 38.460 0.030 0.000 0.997 526 Y HN 0.316 nan 8.280 nan 0.000 0.522 527 A N 0.323 123.286 122.820 0.238 0.000 1.851 527 A HA -0.310 4.012 4.320 0.003 0.000 0.216 527 A C 2.009 179.792 177.584 0.333 0.000 1.195 527 A CA 1.937 54.123 52.037 0.250 0.000 0.622 527 A CB -1.539 17.543 19.000 0.136 0.000 0.831 527 A HN 0.631 nan 8.150 nan 0.000 0.444 528 Y N 0.774 121.159 120.300 0.141 0.000 2.151 528 Y HA -0.298 4.254 4.550 0.003 0.000 0.284 528 Y C 2.537 178.451 175.900 0.023 0.000 1.166 528 Y CA 2.450 60.609 58.100 0.099 0.000 1.163 528 Y CB -0.316 38.168 38.460 0.039 0.000 0.974 528 Y HN 0.471 nan 8.280 nan 0.000 0.511 529 Q N -0.088 119.669 119.800 -0.071 0.000 2.119 529 Q HA -0.170 4.172 4.340 0.003 0.000 0.201 529 Q C 2.345 178.146 176.000 -0.331 0.000 0.972 529 Q CA 1.741 57.288 55.803 -0.426 0.000 0.847 529 Q CB -0.222 28.159 28.738 -0.594 0.000 0.903 529 Q HN 0.532 nan 8.270 nan 0.000 0.433 530 L N 0.795 121.959 121.223 -0.098 0.000 2.093 530 L HA -0.173 4.169 4.340 0.003 0.000 0.208 530 L C 2.732 179.441 176.870 -0.269 0.000 1.085 530 L CA 1.361 56.175 54.840 -0.043 0.000 0.755 530 L CB -0.555 41.641 42.059 0.229 0.000 0.904 530 L HN 0.305 nan 8.230 nan 0.000 0.435 531 S N -1.030 114.496 115.700 -0.290 0.000 2.402 531 S HA -0.181 4.291 4.470 0.003 0.000 0.229 531 S C 2.051 176.377 174.600 -0.457 0.000 1.021 531 S CA 1.403 59.289 58.200 -0.524 0.000 0.974 531 S CB -0.765 62.321 63.200 -0.190 0.000 0.800 531 S HN 0.577 nan 8.310 nan 0.000 0.484 532 T N -0.646 113.652 114.554 -0.427 0.000 2.915 532 T HA 0.249 4.601 4.350 0.003 0.000 0.269 532 T C 1.894 176.386 174.700 -0.346 0.000 1.071 532 T CA 0.956 62.876 62.100 -0.301 0.000 1.132 532 T CB -0.649 68.114 68.868 -0.176 0.000 0.878 532 T HN 0.549 nan 8.240 nan 0.000 0.479 533 A N 1.344 123.937 122.820 -0.378 0.000 1.930 533 A HA 0.347 4.669 4.320 0.003 0.000 0.215 533 A C 2.398 179.697 177.584 -0.476 0.000 1.176 533 A CA 0.760 52.493 52.037 -0.507 0.000 0.632 533 A CB -0.672 18.207 19.000 -0.202 0.000 0.819 533 A HN 0.515 nan 8.150 nan 0.000 0.445 534 L N -0.739 120.088 121.223 -0.659 0.000 2.109 534 L HA -0.132 4.210 4.340 0.003 0.000 0.207 534 L C 3.043 179.445 176.870 -0.780 0.000 1.086 534 L CA 0.929 55.174 54.840 -0.991 0.000 0.760 534 L CB -0.501 40.334 42.059 -2.041 0.000 0.910 534 L HN 0.435 nan 8.230 nan 0.000 0.437 535 A N -0.528 121.976 122.820 -0.527 0.000 1.933 535 A HA -0.283 4.039 4.320 0.003 0.000 0.218 535 A C 2.175 179.685 177.584 -0.125 0.000 1.175 535 A CA 1.456 53.401 52.037 -0.155 0.000 0.628 535 A CB -0.796 18.169 19.000 -0.058 0.000 0.814 535 A HN 0.522 nan 8.150 nan 0.000 0.444 536 Y N 0.030 120.135 120.300 -0.326 0.000 2.314 536 Y HA 0.002 4.554 4.550 0.004 0.000 0.293 536 Y C 1.776 177.535 175.900 -0.234 0.000 1.129 536 Y CA 1.419 59.351 58.100 -0.280 0.000 1.201 536 Y CB -0.090 38.084 38.460 -0.476 0.000 0.999 536 Y HN 0.196 nan 8.280 nan 0.000 0.541 537 L N 0.057 121.119 121.223 -0.269 0.000 2.131 537 L HA -0.108 4.234 4.340 0.003 0.000 0.206 537 L C 2.511 179.317 176.870 -0.106 0.000 1.087 537 L CA 1.461 56.141 54.840 -0.266 0.000 0.767 537 L CB -0.478 41.509 42.059 -0.120 0.000 0.917 537 L HN 0.264 nan 8.230 nan 0.000 0.441 538 E N 0.361 120.515 120.200 -0.077 0.000 2.110 538 E HA -0.250 4.102 4.350 0.003 0.000 0.193 538 E C 2.130 178.719 176.600 -0.018 0.000 0.988 538 E CA 1.508 57.921 56.400 0.022 0.000 0.804 538 E CB 0.084 29.851 29.700 0.111 0.000 0.745 538 E HN 0.440 nan 8.360 nan 0.000 0.458 539 S N -0.473 115.168 115.700 -0.099 0.000 2.547 539 S HA -0.014 4.458 4.470 0.003 0.000 0.235 539 S C 1.441 175.966 174.600 -0.125 0.000 0.980 539 S CA 0.441 58.576 58.200 -0.107 0.000 0.941 539 S CB 0.144 63.258 63.200 -0.143 0.000 0.763 539 S HN 0.080 nan 8.310 nan 0.000 0.532 540 K N 0.665 120.987 120.400 -0.130 0.000 2.374 540 K HA 0.297 4.619 4.320 0.003 0.000 0.202 540 K C 0.028 176.675 176.600 0.078 0.000 1.040 540 K CA -0.187 56.071 56.287 -0.047 0.000 1.085 540 K CB 0.201 32.662 32.500 -0.066 0.000 0.873 540 K HN 0.377 nan 8.250 nan 0.000 0.539 541 R N 0.290 120.833 120.500 0.072 0.000 3.531 541 R HA -0.190 4.152 4.340 0.003 0.000 0.280 541 R C -0.557 175.846 176.300 0.171 0.000 1.130 541 R CA 0.338 56.497 56.100 0.098 0.000 0.757 541 R CB -2.274 28.069 30.300 0.072 0.000 1.218 541 R HN 0.098 nan 8.270 nan 0.000 0.454 542 F N 0.461 120.445 119.950 0.058 0.000 2.410 542 F HA 0.427 4.956 4.527 0.003 0.000 0.349 542 F C 0.213 176.077 175.800 0.107 0.000 1.117 542 F CA -0.846 57.224 58.000 0.117 0.000 1.104 542 F CB 1.136 40.238 39.000 0.169 0.000 1.122 542 F HN -0.195 nan 8.300 nan 0.000 0.483 543 V N 7.249 126.848 119.914 -0.526 0.000 2.370 543 V HA 0.096 4.218 4.120 0.003 0.000 0.279 543 V C 1.130 176.797 176.094 -0.713 0.000 1.029 543 V CA -0.393 61.699 62.300 -0.346 0.000 0.870 543 V CB 0.919 32.656 31.823 -0.143 0.000 0.984 543 V HN 0.897 nan 8.190 nan 0.000 0.451 544 H N 5.027 123.881 119.070 -0.359 0.000 2.307 544 H HA -0.014 4.544 4.556 0.003 0.000 0.303 544 H C 1.545 176.787 175.328 -0.142 0.000 1.073 544 H CA 2.115 58.061 56.048 -0.170 0.000 1.338 544 H CB 0.411 30.213 29.762 0.066 0.000 1.389 544 H HN 0.729 nan 8.280 nan 0.000 0.503 545 R N -1.079 119.461 120.500 0.066 0.000 3.405 545 R HA -0.137 4.205 4.340 0.003 0.000 0.458 545 R C -0.696 175.694 176.300 0.151 0.000 0.589 545 R CA 1.129 57.259 56.100 0.050 0.000 1.480 545 R CB -1.217 28.879 30.300 -0.339 0.000 2.107 545 R HN 0.291 nan 8.270 nan 0.000 0.379 546 D N 0.494 121.053 120.400 0.266 0.000 2.586 546 D HA 0.314 4.956 4.640 0.003 0.000 0.254 546 D C -1.017 175.423 176.300 0.233 0.000 1.248 546 D CA -0.221 53.900 54.000 0.202 0.000 0.843 546 D CB 0.385 41.202 40.800 0.028 0.000 1.332 546 D HN 0.130 nan 8.370 nan 0.000 0.523 547 I N 1.886 122.583 120.570 0.211 0.000 2.297 547 I HA 0.652 4.824 4.170 0.003 0.000 0.291 547 I C 0.198 176.405 176.117 0.150 0.000 1.033 547 I CA -0.208 61.160 61.300 0.113 0.000 1.253 547 I CB 1.312 39.434 38.000 0.203 0.000 1.396 547 I HN 0.283 nan 8.210 nan 0.000 0.476 548 A N 4.409 127.238 122.820 0.015 0.000 2.612 548 A HA 0.755 5.077 4.320 0.003 0.000 0.293 548 A C 0.448 178.060 177.584 0.047 0.000 1.075 548 A CA -0.055 51.985 52.037 0.004 0.000 0.680 548 A CB 1.029 19.649 19.000 -0.633 0.000 1.279 548 A HN 0.696 nan 8.150 nan 0.000 0.411 549 A N 0.837 123.755 122.820 0.163 0.000 1.908 549 A HA -0.170 4.152 4.320 0.003 0.000 0.218 549 A C 1.920 179.528 177.584 0.039 0.000 1.181 549 A CA 2.155 54.258 52.037 0.109 0.000 0.627 549 A CB -0.677 18.417 19.000 0.157 0.000 0.818 549 A HN 1.182 nan 8.150 nan 0.000 0.445 550 R N -0.423 120.086 120.500 0.014 0.000 2.249 550 R HA -0.038 4.304 4.340 0.003 0.000 0.230 550 R C 0.778 177.051 176.300 -0.045 0.000 1.121 550 R CA 1.609 57.697 56.100 -0.020 0.000 0.997 550 R CB -0.500 29.767 30.300 -0.055 0.000 0.867 550 R HN 0.381 nan 8.270 nan 0.000 0.465 551 N N 0.421 119.083 118.700 -0.064 0.000 2.280 551 N HA 0.099 4.841 4.740 0.003 0.000 0.192 551 N C -0.780 174.697 175.510 -0.056 0.000 1.109 551 N CA 0.152 53.164 53.050 -0.063 0.000 0.855 551 N CB 0.953 39.395 38.487 -0.076 0.000 0.974 551 N HN 0.001 nan 8.380 nan 0.000 0.482 552 V N 1.704 121.594 119.914 -0.040 0.000 2.547 552 V HA 0.435 4.557 4.120 0.003 0.000 0.299 552 V C 0.204 176.265 176.094 -0.055 0.000 1.040 552 V CA -0.702 61.572 62.300 -0.044 0.000 0.913 552 V CB 2.371 34.171 31.823 -0.038 0.000 0.992 552 V HN -0.038 nan 8.190 nan 0.000 0.449 553 L N 3.837 125.024 121.223 -0.059 0.000 2.334 553 L HA 0.617 4.959 4.340 0.003 0.000 0.273 553 L C -0.658 176.126 176.870 -0.144 0.000 1.013 553 L CA -0.957 53.837 54.840 -0.077 0.000 0.816 553 L CB 2.216 44.253 42.059 -0.036 0.000 1.278 553 L HN 0.347 nan 8.230 nan 0.000 0.431 554 V N 1.528 121.313 119.914 -0.215 0.000 2.364 554 V HA 0.132 4.254 4.120 0.003 0.000 0.272 554 V C 0.785 176.751 176.094 -0.214 0.000 1.036 554 V CA 0.077 62.162 62.300 -0.358 0.000 0.880 554 V CB 1.235 32.617 31.823 -0.735 0.000 0.991 554 V HN 0.908 nan 8.190 nan 0.000 0.460 555 S N 2.709 118.319 115.700 -0.150 0.000 2.439 555 S HA 0.117 4.589 4.470 0.003 0.000 0.224 555 S C 0.777 175.341 174.600 -0.060 0.000 1.029 555 S CA 0.783 58.939 58.200 -0.074 0.000 0.946 555 S CB 0.177 63.355 63.200 -0.036 0.000 0.797 555 S HN 1.026 nan 8.310 nan 0.000 0.504 556 S N -0.707 114.942 115.700 -0.085 0.000 2.636 556 S HA 0.360 4.832 4.470 0.003 0.000 0.266 556 S C -0.052 174.525 174.600 -0.039 0.000 1.147 556 S CA -0.688 57.497 58.200 -0.025 0.000 0.815 556 S CB 0.040 63.255 63.200 0.025 0.000 1.119 556 S HN 0.046 nan 8.310 nan 0.000 0.470 557 N N 0.624 119.378 118.700 0.089 0.000 2.364 557 N HA -0.024 4.718 4.740 0.003 0.000 0.183 557 N C -0.278 175.398 175.510 0.277 0.000 1.022 557 N CA 1.284 54.470 53.050 0.228 0.000 0.883 557 N CB -0.295 38.347 38.487 0.259 0.000 0.965 557 N HN 0.583 nan 8.380 nan 0.000 0.438 558 D N -0.750 119.767 120.400 0.195 0.000 2.696 558 D HA 0.137 4.779 4.640 0.003 0.000 0.269 558 D C -0.712 175.724 176.300 0.226 0.000 1.319 558 D CA -0.020 54.113 54.000 0.220 0.000 0.826 558 D CB 0.181 41.057 40.800 0.127 0.000 1.086 558 D HN 0.009 nan 8.370 nan 0.000 0.481 559 C N 1.425 120.844 119.300 0.198 0.000 2.968 559 C HA 0.395 4.857 4.460 0.003 0.000 0.389 559 C C -0.744 174.290 174.990 0.073 0.000 1.068 559 C CA -0.654 58.479 59.018 0.192 0.000 1.272 559 C CB -0.119 27.707 27.740 0.143 0.000 1.711 559 C HN 0.119 nan 8.230 nan 0.000 0.501 560 V N 3.752 123.725 119.914 0.098 0.000 2.713 560 V HA 0.750 4.872 4.120 0.003 0.000 0.307 560 V C -0.586 175.582 176.094 0.124 0.000 1.052 560 V CA -0.459 61.825 62.300 -0.025 0.000 0.967 560 V CB 1.681 33.424 31.823 -0.134 0.000 1.019 560 V HN 0.821 nan 8.190 nan 0.000 0.459 561 K N 3.559 123.988 120.400 0.048 0.000 2.371 561 K HA 0.559 4.881 4.320 0.003 0.000 0.251 561 K C -1.369 175.260 176.600 0.047 0.000 0.934 561 K CA -0.765 55.574 56.287 0.086 0.000 0.798 561 K CB 2.838 35.373 32.500 0.058 0.000 1.204 561 K HN 0.670 nan 8.250 nan 0.000 0.427 562 L N 2.148 123.412 121.223 0.068 0.000 2.305 562 L HA 0.430 4.772 4.340 0.003 0.000 0.281 562 L C 0.170 177.092 176.870 0.088 0.000 1.085 562 L CA 0.339 55.184 54.840 0.009 0.000 0.813 562 L CB 1.052 43.081 42.059 -0.050 0.000 1.157 562 L HN 0.926 nan 8.230 nan 0.000 0.436 563 G N 1.697 110.485 108.800 -0.020 0.000 3.247 563 G HA2 0.251 4.213 3.960 0.003 0.000 0.226 563 G HA3 0.251 4.213 3.960 0.003 0.000 0.226 563 G C -0.694 174.097 174.900 -0.181 0.000 1.220 563 G CA -0.267 44.849 45.100 0.027 0.000 0.875 563 G HN 0.586 nan 8.290 nan 0.000 0.606 564 D N -1.455 118.907 120.400 -0.064 0.000 2.848 564 D HA -0.158 4.484 4.640 0.003 0.000 0.245 564 D C 0.032 176.185 176.300 -0.246 0.000 1.122 564 D CA 0.261 54.213 54.000 -0.080 0.000 0.769 564 D CB -1.227 39.544 40.800 -0.047 0.000 1.025 564 D HN 0.230 nan 8.370 nan 0.000 0.423 565 F N -0.859 119.150 119.950 0.098 0.000 2.692 565 F HA 0.322 4.851 4.527 0.003 0.000 0.303 565 F C 2.305 178.125 175.800 0.033 0.000 1.114 565 F CA 0.474 58.524 58.000 0.082 0.000 1.361 565 F CB 0.908 39.968 39.000 0.101 0.000 1.063 565 F HN 0.287 nan 8.300 nan 0.000 0.550 566 G N -0.559 108.297 108.800 0.094 0.000 3.192 566 G HA2 0.195 4.157 3.960 0.003 0.000 0.239 566 G HA3 0.195 4.157 3.960 0.003 0.000 0.239 566 G C 0.393 175.328 174.900 0.058 0.000 1.084 566 G CA -0.116 45.032 45.100 0.080 0.000 0.784 566 G HN 0.093 nan 8.290 nan 0.000 0.540 567 L N 1.359 122.566 121.223 -0.026 0.000 3.755 567 L HA -0.178 4.164 4.340 0.003 0.000 0.587 567 L C 1.824 178.680 176.870 -0.022 0.000 1.235 567 L CA 0.708 55.502 54.840 -0.076 0.000 0.876 567 L CB -2.799 39.193 42.059 -0.111 0.000 1.431 567 L HN 0.359 nan 8.230 nan 0.000 0.840 568 S N -0.056 115.640 115.700 -0.006 0.000 2.462 568 S HA 0.019 4.491 4.470 0.003 0.000 0.243 568 S C 1.466 176.048 174.600 -0.031 0.000 1.003 568 S CA 2.590 60.793 58.200 0.005 0.000 0.970 568 S CB -0.171 63.031 63.200 0.002 0.000 0.762 568 S HN 1.389 nan 8.310 nan 0.000 0.510 585 P HA 0.142 nan 4.420 nan 0.000 0.249 585 P C 1.031 178.567 177.300 0.393 0.000 1.686 585 P CA -0.088 63.170 63.100 0.262 0.000 0.873 585 P CB -0.061 31.708 31.700 0.114 0.000 1.828 586 I N 0.592 121.315 120.570 0.256 0.000 2.236 586 I HA -0.285 3.887 4.170 0.003 0.000 0.249 586 I C 2.164 178.392 176.117 0.185 0.000 1.102 586 I CA 1.839 63.236 61.300 0.162 0.000 1.365 586 I CB -0.769 37.265 38.000 0.056 0.000 1.051 586 I HN 0.055 nan 8.210 nan 0.000 0.420 587 K N -1.026 119.543 120.400 0.282 0.000 2.504 587 K HA -0.103 4.219 4.320 0.003 0.000 0.195 587 K C 1.455 178.102 176.600 0.079 0.000 1.036 587 K CA 0.709 57.076 56.287 0.133 0.000 0.984 587 K CB -0.061 32.428 32.500 -0.019 0.000 0.788 587 K HN 0.467 nan 8.250 nan 0.000 0.488 588 W N 0.083 121.529 121.300 0.244 0.000 2.940 588 W HA 0.252 4.913 4.660 0.003 0.000 0.297 588 W C 0.178 176.928 176.519 0.385 0.000 1.149 588 W CA -0.489 57.043 57.345 0.311 0.000 1.564 588 W CB 0.309 29.924 29.460 0.259 0.000 1.010 588 W HN -0.015 nan 8.180 nan 0.000 0.578 589 M N 0.909 120.762 119.600 0.421 0.000 2.238 589 M HA 0.303 4.785 4.480 0.003 0.000 0.347 589 M C 0.732 176.820 176.300 -0.354 0.000 1.173 589 M CA -0.008 55.376 55.300 0.139 0.000 1.147 589 M CB 0.752 33.378 32.600 0.045 0.000 1.547 589 M HN -0.249 nan 8.290 nan 0.000 0.455 590 A N 3.963 126.406 122.820 -0.628 0.000 2.406 590 A HA 0.274 4.596 4.320 0.003 0.000 0.243 590 A C -1.819 175.181 177.584 -0.972 0.000 1.082 590 A CA -1.203 50.043 52.037 -1.318 0.000 0.786 590 A CB -0.457 18.179 19.000 -0.607 0.000 1.029 590 A HN 0.638 nan 8.150 nan 0.000 0.495 591 P HA -0.180 nan 4.420 nan 0.000 0.215 591 P C 1.273 178.238 177.300 -0.559 0.000 1.153 591 P CA 1.601 64.301 63.100 -0.667 0.000 0.853 591 P CB 0.086 31.414 31.700 -0.619 0.000 0.788 592 E N -0.549 119.340 120.200 -0.520 0.000 2.274 592 E HA -0.064 4.288 4.350 0.003 0.000 0.194 592 E C 1.555 177.947 176.600 -0.346 0.000 0.996 592 E CA 1.150 57.360 56.400 -0.317 0.000 0.840 592 E CB -1.032 28.597 29.700 -0.118 0.000 0.772 592 E HN 0.140 nan 8.360 nan 0.000 0.491 593 S N 0.748 116.156 115.700 -0.487 0.000 2.414 593 S HA 0.097 4.569 4.470 0.003 0.000 0.227 593 S C 2.032 176.371 174.600 -0.435 0.000 1.022 593 S CA 0.545 58.356 58.200 -0.648 0.000 0.958 593 S CB -0.096 62.607 63.200 -0.829 0.000 0.797 593 S HN 0.246 nan 8.310 nan 0.000 0.493 594 I N 1.723 122.064 120.570 -0.381 0.000 2.277 594 I HA -0.107 4.065 4.170 0.003 0.000 0.243 594 I C 2.072 177.997 176.117 -0.320 0.000 1.094 594 I CA 0.745 61.878 61.300 -0.279 0.000 1.393 594 I CB -0.343 37.497 38.000 -0.268 0.000 1.078 594 I HN 0.200 nan 8.210 nan 0.000 0.417 595 N N 0.976 119.370 118.700 -0.510 0.000 2.106 595 N HA -0.108 4.634 4.740 0.003 0.000 0.188 595 N C 1.354 176.417 175.510 -0.745 0.000 1.029 595 N CA 1.668 54.254 53.050 -0.773 0.000 0.848 595 N CB -0.154 37.535 38.487 -1.329 0.000 1.007 595 N HN 0.337 nan 8.380 nan 0.000 0.423 596 F N -0.591 119.281 119.950 -0.130 0.000 2.746 596 F HA 0.410 4.939 4.527 0.004 0.000 0.320 596 F C 0.285 176.032 175.800 -0.089 0.000 1.097 596 F CA -0.561 57.380 58.000 -0.098 0.000 1.195 596 F CB 0.417 39.358 39.000 -0.099 0.000 1.056 596 F HN -0.296 nan 8.300 nan 0.000 0.562 597 R N 0.365 120.850 120.500 -0.025 0.000 3.770 597 R HA -0.193 4.149 4.340 0.003 0.000 0.305 597 R C -0.399 175.903 176.300 0.003 0.000 1.184 597 R CA 0.352 56.464 56.100 0.019 0.000 0.823 597 R CB -2.047 28.339 30.300 0.143 0.000 1.285 597 R HN 0.303 nan 8.270 nan 0.000 0.499 598 R N 0.586 120.992 120.500 -0.157 0.000 2.221 598 R HA 0.324 4.666 4.340 0.003 0.000 0.327 598 R C -0.660 175.421 176.300 -0.366 0.000 1.033 598 R CA -0.127 55.907 56.100 -0.110 0.000 0.887 598 R CB 0.487 30.765 30.300 -0.036 0.000 1.057 598 R HN -0.065 nan 8.270 nan 0.000 0.455 599 F N 1.761 121.712 119.950 0.001 0.000 2.402 599 F HA 0.350 4.879 4.527 0.003 0.000 0.355 599 F C 0.593 176.390 175.800 -0.005 0.000 1.123 599 F CA -0.442 57.556 58.000 -0.004 0.000 1.021 599 F CB 1.964 40.952 39.000 -0.019 0.000 1.160 599 F HN 0.446 nan 8.300 nan 0.000 0.451 600 T N -2.284 112.341 114.554 0.119 0.000 2.865 600 T HA 0.280 4.632 4.350 0.003 0.000 0.294 600 T C 0.980 175.745 174.700 0.108 0.000 1.119 600 T CA -0.173 61.980 62.100 0.088 0.000 1.007 600 T CB 1.332 70.226 68.868 0.043 0.000 1.225 600 T HN 0.440 nan 8.240 nan 0.000 0.515 601 S N 0.652 116.411 115.700 0.097 0.000 2.413 601 S HA -0.204 4.268 4.470 0.003 0.000 0.237 601 S C 2.237 176.923 174.600 0.143 0.000 1.044 601 S CA 1.344 59.623 58.200 0.133 0.000 1.024 601 S CB -1.242 62.024 63.200 0.109 0.000 0.829 601 S HN 1.215 nan 8.310 nan 0.000 0.475 602 A N 1.742 124.618 122.820 0.093 0.000 2.016 602 A HA 0.107 4.430 4.320 0.003 0.000 0.217 602 A C 2.469 180.136 177.584 0.138 0.000 1.162 602 A CA 1.416 53.502 52.037 0.082 0.000 0.662 602 A CB -0.913 18.114 19.000 0.045 0.000 0.812 602 A HN 0.833 nan 8.150 nan 0.000 0.450 603 S N 0.202 115.975 115.700 0.122 0.000 2.406 603 S HA -0.147 4.326 4.470 0.003 0.000 0.228 603 S C 1.393 176.170 174.600 0.295 0.000 1.020 603 S CA 1.232 59.513 58.200 0.136 0.000 0.965 603 S CB -0.451 62.731 63.200 -0.029 0.000 0.798 603 S HN 0.426 nan 8.310 nan 0.000 0.488 604 D N 1.776 122.355 120.400 0.298 0.000 2.133 604 D HA -0.065 4.577 4.640 0.003 0.000 0.195 604 D C 2.002 178.588 176.300 0.477 0.000 0.997 604 D CA 1.017 55.251 54.000 0.390 0.000 0.840 604 D CB -0.598 40.430 40.800 0.380 0.000 0.947 604 D HN 0.290 nan 8.370 nan 0.000 0.452 605 V N 0.662 120.776 119.914 0.334 0.000 2.343 605 V HA -0.206 3.916 4.120 0.003 0.000 0.247 605 V C 2.109 178.399 176.094 0.327 0.000 1.051 605 V CA 1.383 63.783 62.300 0.167 0.000 1.036 605 V CB -0.478 31.253 31.823 -0.153 0.000 0.654 605 V HN 0.438 nan 8.190 nan 0.000 0.451 606 W N 0.433 121.854 121.300 0.202 0.000 2.358 606 W HA -0.196 4.466 4.660 0.003 0.000 0.303 606 W C 2.260 179.024 176.519 0.407 0.000 1.208 606 W CA 2.002 59.526 57.345 0.299 0.000 1.274 606 W CB -0.429 29.174 29.460 0.239 0.000 1.138 606 W HN 0.262 nan 8.180 nan 0.000 0.515 607 M N -0.462 119.563 119.600 0.708 0.000 2.117 607 M HA -0.212 4.270 4.480 0.003 0.000 0.262 607 M C 2.229 178.861 176.300 0.554 0.000 1.065 607 M CA 1.893 57.586 55.300 0.655 0.000 1.114 607 M CB -1.265 31.680 32.600 0.575 0.000 1.361 607 M HN -0.123 nan 8.290 nan 0.000 0.408 608 F N 1.425 121.595 119.950 0.367 0.000 2.120 608 F HA -0.123 4.406 4.527 0.003 0.000 0.300 608 F C 2.184 178.118 175.800 0.223 0.000 1.095 608 F CA 1.748 59.932 58.000 0.307 0.000 1.249 608 F CB -0.929 38.322 39.000 0.418 0.000 0.995 608 F HN 0.089 nan 8.300 nan 0.000 0.480 609 G N -0.536 108.294 108.800 0.051 0.000 2.448 609 G HA2 -0.155 3.807 3.960 0.003 0.000 0.219 609 G HA3 -0.155 3.807 3.960 0.003 0.000 0.219 609 G C 1.663 176.678 174.900 0.192 0.000 1.127 609 G CA 1.073 46.030 45.100 -0.238 0.000 0.766 609 G HN 0.369 nan 8.290 nan 0.000 0.552 610 V N -0.188 119.966 119.914 0.400 0.000 2.535 610 V HA -0.101 4.022 4.120 0.003 0.000 0.246 610 V C 2.831 179.136 176.094 0.352 0.000 1.045 610 V CA 1.275 63.787 62.300 0.353 0.000 1.058 610 V CB -0.190 31.716 31.823 0.140 0.000 0.689 610 V HN 0.543 nan 8.190 nan 0.000 0.461 611 C N 0.117 119.610 119.300 0.322 0.000 2.432 611 C HA -0.184 4.278 4.460 0.003 0.000 0.277 611 C C 2.846 177.897 174.990 0.101 0.000 1.249 611 C CA 1.380 60.562 59.018 0.273 0.000 1.725 611 C CB -0.773 27.112 27.740 0.242 0.000 2.028 611 C HN 0.547 nan 8.230 nan 0.000 0.477 612 M N -1.054 118.473 119.600 -0.120 0.000 2.108 612 M HA -0.190 4.292 4.480 0.003 0.000 0.261 612 M C 2.058 178.367 176.300 0.014 0.000 1.066 612 M CA 2.340 57.535 55.300 -0.175 0.000 1.107 612 M CB -0.637 31.732 32.600 -0.386 0.000 1.356 612 M HN 0.733 nan 8.290 nan 0.000 0.406 613 W N 1.530 122.816 121.300 -0.023 0.000 2.358 613 W HA -0.173 4.489 4.660 0.004 0.000 0.303 613 W C 2.073 178.586 176.519 -0.011 0.000 1.208 613 W CA 1.663 59.028 57.345 0.034 0.000 1.274 613 W CB -0.182 29.358 29.460 0.134 0.000 1.138 613 W HN 0.199 nan 8.180 nan 0.000 0.515 614 E N 0.058 120.401 120.200 0.239 0.000 2.058 614 E HA -0.273 4.080 4.350 0.003 0.000 0.194 614 E C 2.141 178.690 176.600 -0.085 0.000 0.997 614 E CA 1.997 58.459 56.400 0.102 0.000 0.801 614 E CB -0.544 29.326 29.700 0.285 0.000 0.746 614 E HN 0.354 nan 8.360 nan 0.000 0.450 615 I N 0.902 121.448 120.570 -0.040 0.000 2.179 615 I HA -0.282 3.890 4.170 0.003 0.000 0.242 615 I C 2.187 178.171 176.117 -0.221 0.000 1.088 615 I CA 1.093 62.355 61.300 -0.063 0.000 1.357 615 I CB -0.201 37.811 38.000 0.020 0.000 1.051 615 I HN 0.130 nan 8.210 nan 0.000 0.409 616 L N -0.286 120.769 121.223 -0.280 0.000 2.552 616 L HA -0.065 4.277 4.340 0.003 0.000 0.227 616 L C 1.900 178.444 176.870 -0.543 0.000 1.146 616 L CA 0.307 54.919 54.840 -0.381 0.000 0.858 616 L CB -0.209 41.681 42.059 -0.282 0.000 0.969 616 L HN 0.307 nan 8.230 nan 0.000 0.451 617 M N -1.262 117.987 119.600 -0.586 0.000 2.383 617 M HA 0.138 4.620 4.480 0.003 0.000 0.247 617 M C 0.121 176.256 176.300 -0.275 0.000 1.117 617 M CA 0.274 55.239 55.300 -0.559 0.000 0.995 617 M CB -0.441 31.602 32.600 -0.929 0.000 1.480 617 M HN 0.224 nan 8.290 nan 0.000 0.485 618 H N 0.022 118.979 119.070 -0.189 0.000 2.882 618 H HA -0.134 4.424 4.556 0.004 0.000 0.314 618 H C 1.136 176.413 175.328 -0.086 0.000 1.270 618 H CA 0.807 56.781 56.048 -0.124 0.000 1.165 618 H CB -2.038 27.621 29.762 -0.172 0.000 1.436 618 H HN 0.680 nan 8.280 nan 0.000 0.431 619 G N -0.840 107.956 108.800 -0.006 0.000 2.160 619 G HA2 -0.289 3.673 3.960 0.003 0.000 0.244 619 G HA3 -0.289 3.673 3.960 0.003 0.000 0.244 619 G C 0.366 175.301 174.900 0.059 0.000 1.022 619 G CA 0.268 45.399 45.100 0.052 0.000 0.741 619 G HN 0.481 nan 8.290 nan 0.000 0.508 620 V N 0.325 120.237 119.914 -0.002 0.000 2.649 620 V HA 0.330 4.452 4.120 0.003 0.000 0.292 620 V C 1.039 177.235 176.094 0.169 0.000 1.055 620 V CA -0.261 62.061 62.300 0.036 0.000 1.023 620 V CB 1.514 33.298 31.823 -0.066 0.000 0.992 620 V HN 0.344 nan 8.190 nan 0.000 0.480 621 K N 5.848 126.370 120.400 0.204 0.000 2.298 621 K HA 0.318 4.640 4.320 0.003 0.000 0.280 621 K C -2.310 174.380 176.600 0.149 0.000 1.032 621 K CA -1.296 55.126 56.287 0.225 0.000 0.958 621 K CB 0.806 33.435 32.500 0.217 0.000 0.978 621 K HN 0.477 nan 8.250 nan 0.000 0.472 622 P HA 0.016 nan 4.420 nan 0.000 0.274 622 P C -0.573 176.466 177.300 -0.435 0.000 1.231 622 P CA -0.110 62.627 63.100 -0.605 0.000 0.790 622 P CB 0.230 31.317 31.700 -1.021 0.000 0.951 623 F N -1.985 117.755 119.950 -0.350 0.000 2.969 623 F HA -0.190 4.339 4.527 0.003 0.000 0.273 623 F C 1.012 176.744 175.800 -0.113 0.000 0.986 623 F CA 0.335 58.197 58.000 -0.230 0.000 0.926 623 F CB -1.561 37.286 39.000 -0.254 0.000 0.887 623 F HN 0.343 nan 8.300 nan 0.000 0.816 624 Q N 1.271 121.103 119.800 0.053 0.000 2.337 624 Q HA 0.331 4.673 4.340 0.003 0.000 0.270 624 Q C 1.199 177.239 176.000 0.067 0.000 1.002 624 Q CA 1.123 56.967 55.803 0.069 0.000 0.888 624 Q CB 1.248 30.027 28.738 0.068 0.000 1.222 624 Q HN 0.767 nan 8.270 nan 0.000 0.400 625 G N 2.063 110.900 108.800 0.061 0.000 2.273 625 G HA2 -0.213 3.749 3.960 0.003 0.000 0.280 625 G HA3 -0.213 3.749 3.960 0.003 0.000 0.280 625 G C -0.318 174.604 174.900 0.038 0.000 1.047 625 G CA 0.327 45.454 45.100 0.045 0.000 0.869 625 G HN 0.399 nan 8.290 nan 0.000 0.502 626 V N 0.421 120.361 119.914 0.042 0.000 2.577 626 V HA 0.438 4.560 4.120 0.003 0.000 0.303 626 V C 0.213 176.301 176.094 -0.009 0.000 1.042 626 V CA -1.610 60.697 62.300 0.012 0.000 0.872 626 V CB 1.939 33.775 31.823 0.022 0.000 0.998 626 V HN 0.226 nan 8.190 nan 0.000 0.423 627 K N 3.021 123.404 120.400 -0.027 0.000 2.382 627 K HA 0.197 4.519 4.320 0.003 0.000 0.275 627 K C 1.085 177.649 176.600 -0.060 0.000 1.009 627 K CA 0.036 56.306 56.287 -0.028 0.000 0.970 627 K CB 0.566 33.048 32.500 -0.029 0.000 0.934 627 K HN 0.555 nan 8.250 nan 0.000 0.479 628 N N 2.446 121.124 118.700 -0.036 0.000 2.037 628 N HA -0.208 4.534 4.740 0.003 0.000 0.196 628 N C 1.068 176.521 175.510 -0.094 0.000 1.034 628 N CA 1.536 54.554 53.050 -0.053 0.000 0.861 628 N CB -0.305 38.180 38.487 -0.003 0.000 1.039 628 N HN 0.558 nan 8.380 nan 0.000 0.427 629 N N 0.277 118.934 118.700 -0.071 0.000 2.430 629 N HA -0.107 4.635 4.740 0.003 0.000 0.186 629 N C 0.212 175.658 175.510 -0.106 0.000 1.032 629 N CA 0.666 53.668 53.050 -0.081 0.000 0.893 629 N CB 0.027 38.480 38.487 -0.057 0.000 0.957 629 N HN 0.301 nan 8.380 nan 0.000 0.442 630 D N -0.107 120.221 120.400 -0.121 0.000 2.350 630 D HA 0.023 4.665 4.640 0.003 0.000 0.213 630 D C 1.845 178.013 176.300 -0.220 0.000 1.031 630 D CA 0.179 54.095 54.000 -0.140 0.000 0.861 630 D CB 0.311 41.043 40.800 -0.113 0.000 0.926 630 D HN 0.056 nan 8.370 nan 0.000 0.520 631 V N 1.330 121.069 119.914 -0.290 0.000 2.261 631 V HA -0.220 3.902 4.120 0.003 0.000 0.246 631 V C 2.419 178.300 176.094 -0.354 0.000 1.047 631 V CA 1.037 63.051 62.300 -0.476 0.000 1.015 631 V CB -0.270 31.245 31.823 -0.513 0.000 0.642 631 V HN 0.131 nan 8.190 nan 0.000 0.446 632 I N 1.278 121.700 120.570 -0.247 0.000 2.423 632 I HA -0.145 4.027 4.170 0.003 0.000 0.254 632 I C 2.151 178.176 176.117 -0.154 0.000 1.151 632 I CA 1.682 62.866 61.300 -0.194 0.000 1.421 632 I CB -0.850 37.042 38.000 -0.181 0.000 1.079 632 I HN 0.232 nan 8.210 nan 0.000 0.431 633 G N -0.084 108.623 108.800 -0.154 0.000 2.403 633 G HA2 -0.163 3.799 3.960 0.003 0.000 0.216 633 G HA3 -0.163 3.799 3.960 0.003 0.000 0.216 633 G C 1.831 176.661 174.900 -0.116 0.000 1.154 633 G CA 0.141 45.168 45.100 -0.121 0.000 0.784 633 G HN 0.253 nan 8.290 nan 0.000 0.538 634 R N 0.006 120.416 120.500 -0.149 0.000 2.075 634 R HA 0.079 4.421 4.340 0.003 0.000 0.232 634 R C 2.557 178.813 176.300 -0.073 0.000 1.126 634 R CA 0.725 56.755 56.100 -0.117 0.000 0.963 634 R CB -0.475 29.726 30.300 -0.164 0.000 0.858 634 R HN 0.418 nan 8.270 nan 0.000 0.435 635 I N 0.867 121.391 120.570 -0.076 0.000 2.163 635 I HA -0.223 3.949 4.170 0.003 0.000 0.240 635 I C 1.488 177.599 176.117 -0.009 0.000 1.081 635 I CA 1.383 62.699 61.300 0.028 0.000 1.353 635 I CB -0.330 37.714 38.000 0.073 0.000 1.054 635 I HN 0.127 nan 8.210 nan 0.000 0.407 636 E N 0.870 121.026 120.200 -0.072 0.000 2.520 636 E HA -0.093 4.259 4.350 0.003 0.000 0.201 636 E C 0.745 177.251 176.600 -0.156 0.000 1.122 636 E CA 0.092 56.383 56.400 -0.181 0.000 0.896 636 E CB -0.113 29.495 29.700 -0.153 0.000 0.891 636 E HN 0.375 nan 8.360 nan 0.000 0.533 637 N N -0.550 118.091 118.700 -0.098 0.000 2.177 637 N HA 0.046 4.788 4.740 0.003 0.000 0.218 637 N C 0.716 176.195 175.510 -0.051 0.000 1.182 637 N CA 0.611 53.617 53.050 -0.074 0.000 0.882 637 N CB 1.507 39.960 38.487 -0.057 0.000 1.052 637 N HN 0.255 nan 8.380 nan 0.000 0.519 638 G N 0.921 109.692 108.800 -0.047 0.000 2.159 638 G HA2 -0.230 3.732 3.960 0.003 0.000 0.256 638 G HA3 -0.230 3.732 3.960 0.003 0.000 0.256 638 G C -0.162 174.753 174.900 0.025 0.000 0.977 638 G CA -0.010 45.087 45.100 -0.005 0.000 0.652 638 G HN 0.219 nan 8.290 nan 0.000 0.531 639 E N 0.714 120.924 120.200 0.017 0.000 2.338 639 E HA 0.541 4.893 4.350 0.003 0.000 0.272 639 E C 0.799 177.409 176.600 0.016 0.000 1.029 639 E CA 0.045 56.457 56.400 0.021 0.000 0.872 639 E CB 0.838 30.547 29.700 0.015 0.000 1.015 639 E HN 0.372 nan 8.360 nan 0.000 0.417 640 R N 1.600 122.087 120.500 -0.022 0.000 2.837 640 R HA 0.450 4.792 4.340 0.003 0.000 0.271 640 R C -0.018 176.111 176.300 -0.284 0.000 0.993 640 R CA -1.133 54.864 56.100 -0.171 0.000 0.931 640 R CB 1.120 31.409 30.300 -0.020 0.000 1.206 640 R HN 0.415 nan 8.270 nan 0.000 0.474 641 L N 4.146 124.925 121.223 -0.739 0.000 2.525 641 L HA 0.090 4.432 4.340 0.003 0.000 0.278 641 L C -1.523 175.256 176.870 -0.152 0.000 1.218 641 L CA -1.025 53.312 54.840 -0.838 0.000 0.878 641 L CB 0.059 41.073 42.059 -1.741 0.000 1.127 641 L HN 0.233 nan 8.230 nan 0.000 0.492 642 P HA -0.047 nan 4.420 nan 0.000 0.269 642 P C -0.515 176.844 177.300 0.098 0.000 1.215 642 P CA -0.498 62.663 63.100 0.102 0.000 0.780 642 P CB 0.735 32.476 31.700 0.069 0.000 0.898 643 M N 4.758 124.071 119.600 -0.478 0.000 2.307 643 M HA 0.143 4.625 4.480 0.003 0.000 0.346 643 M C -1.974 174.155 176.300 -0.284 0.000 1.552 643 M CA -1.565 53.202 55.300 -0.887 0.000 1.116 643 M CB 0.046 31.932 32.600 -1.191 0.000 1.889 643 M HN 0.187 nan 8.290 nan 0.000 0.460 644 P HA 0.146 nan 4.420 nan 0.000 0.268 644 P C -2.751 174.446 177.300 -0.170 0.000 1.205 644 P CA -0.876 62.093 63.100 -0.219 0.000 0.771 644 P CB -0.438 31.019 31.700 -0.404 0.000 0.858 645 P HA -0.093 nan 4.420 nan 0.000 0.266 645 P C 0.087 177.341 177.300 -0.076 0.000 1.195 645 P CA 0.411 63.459 63.100 -0.086 0.000 0.768 645 P CB 0.101 31.765 31.700 -0.059 0.000 0.838 646 N N -1.953 116.714 118.700 -0.056 0.000 2.878 646 N HA -0.152 4.590 4.740 0.003 0.000 0.247 646 N C -0.048 175.430 175.510 -0.054 0.000 1.021 646 N CA 0.674 53.700 53.050 -0.041 0.000 0.873 646 N CB -2.390 36.085 38.487 -0.020 0.000 1.128 646 N HN 0.537 nan 8.380 nan 0.000 0.571 647 C N 3.434 122.690 119.300 -0.073 0.000 2.373 647 C HA 0.337 4.799 4.460 0.003 0.000 0.354 647 C C -1.758 173.216 174.990 -0.026 0.000 1.249 647 C CA -1.623 57.358 59.018 -0.061 0.000 1.784 647 C CB -0.049 27.644 27.740 -0.079 0.000 2.408 647 C HN 0.208 nan 8.230 nan 0.000 0.542 648 P HA 0.125 nan 4.420 nan 0.000 0.263 648 P C -1.868 175.452 177.300 0.034 0.000 1.195 648 P CA -0.776 62.325 63.100 0.003 0.000 0.762 648 P CB 0.413 32.111 31.700 -0.003 0.000 0.799 649 P HA -0.201 nan 4.420 nan 0.000 0.218 649 P C 1.190 178.540 177.300 0.083 0.000 1.146 649 P CA 1.619 64.774 63.100 0.091 0.000 0.820 649 P CB -0.400 31.339 31.700 0.064 0.000 0.778 650 T N -0.025 114.553 114.554 0.040 0.000 2.904 650 T HA -0.040 4.312 4.350 0.003 0.000 0.267 650 T C 1.860 176.564 174.700 0.007 0.000 1.059 650 T CA 0.565 62.675 62.100 0.016 0.000 1.137 650 T CB -0.548 68.324 68.868 0.006 0.000 0.879 650 T HN 0.090 nan 8.240 nan 0.000 0.467 651 L N -0.444 120.793 121.223 0.023 0.000 2.044 651 L HA -0.022 4.320 4.340 0.003 0.000 0.205 651 L C 2.383 179.261 176.870 0.013 0.000 1.075 651 L CA 1.354 56.198 54.840 0.007 0.000 0.747 651 L CB -0.314 41.751 42.059 0.011 0.000 0.903 651 L HN 0.237 nan 8.230 nan 0.000 0.435 652 Y N 0.078 120.337 120.300 -0.069 0.000 2.165 652 Y HA -0.311 4.241 4.550 0.004 0.000 0.286 652 Y C 2.991 178.823 175.900 -0.113 0.000 1.155 652 Y CA 1.618 59.675 58.100 -0.071 0.000 1.164 652 Y CB -0.543 37.913 38.460 -0.006 0.000 0.978 652 Y HN 0.253 nan 8.280 nan 0.000 0.513 653 S N -0.475 115.142 115.700 -0.138 0.000 2.383 653 S HA -0.191 4.281 4.470 0.003 0.000 0.229 653 S C 2.083 176.519 174.600 -0.272 0.000 1.030 653 S CA 1.421 59.489 58.200 -0.220 0.000 1.002 653 S CB -0.732 62.418 63.200 -0.084 0.000 0.829 653 S HN 0.453 nan 8.310 nan 0.000 0.467 654 L N 1.028 122.118 121.223 -0.221 0.000 2.093 654 L HA 0.171 4.513 4.340 0.003 0.000 0.208 654 L C 2.426 179.059 176.870 -0.396 0.000 1.085 654 L CA 1.771 56.476 54.840 -0.224 0.000 0.755 654 L CB -0.619 41.362 42.059 -0.130 0.000 0.904 654 L HN 0.383 nan 8.230 nan 0.000 0.435 655 M N -1.442 117.832 119.600 -0.543 0.000 2.086 655 M HA -0.225 4.257 4.480 0.003 0.000 0.261 655 M C 2.083 177.592 176.300 -1.318 0.000 1.067 655 M CA 2.348 57.045 55.300 -1.005 0.000 1.116 655 M CB -0.602 31.410 32.600 -0.981 0.000 1.348 655 M HN 0.229 nan 8.290 nan 0.000 0.407 656 T N 0.573 114.565 114.554 -0.936 0.000 2.699 656 T HA -0.188 4.164 4.350 0.003 0.000 0.268 656 T C 1.695 176.177 174.700 -0.364 0.000 1.036 656 T CA 1.415 63.186 62.100 -0.548 0.000 1.147 656 T CB -0.223 68.384 68.868 -0.435 0.000 0.862 656 T HN 0.375 nan 8.240 nan 0.000 0.446 657 K N 0.238 120.430 120.400 -0.346 0.000 2.057 657 K HA -0.067 4.255 4.320 0.003 0.000 0.207 657 K C 2.597 179.070 176.600 -0.211 0.000 1.049 657 K CA 1.312 57.474 56.287 -0.209 0.000 0.931 657 K CB -0.422 31.975 32.500 -0.172 0.000 0.714 657 K HN 0.348 nan 8.250 nan 0.000 0.440 658 C N -0.093 118.976 119.300 -0.385 0.000 2.422 658 C HA -0.100 4.362 4.460 0.003 0.000 0.279 658 C C 1.276 176.134 174.990 -0.220 0.000 1.305 658 C CA 0.100 58.911 59.018 -0.345 0.000 1.757 658 C CB -0.774 26.642 27.740 -0.540 0.000 1.962 658 C HN 0.550 nan 8.230 nan 0.000 0.499 659 W N 1.338 122.438 121.300 -0.333 0.000 3.121 659 W HA 0.563 5.225 4.660 0.003 0.000 0.441 659 W C 0.578 177.117 176.519 0.032 0.000 0.878 659 W CA -1.333 55.666 57.345 -0.578 0.000 2.101 659 W CB -1.294 27.628 29.460 -0.897 0.000 1.067 659 W HN 0.225 nan 8.180 nan 0.000 0.834 660 A N 0.303 123.311 122.820 0.313 0.000 2.409 660 A HA 0.093 4.415 4.320 0.003 0.000 0.262 660 A C 0.738 178.589 177.584 0.445 0.000 1.113 660 A CA -0.272 51.944 52.037 0.298 0.000 0.790 660 A CB 0.420 19.516 19.000 0.160 0.000 1.046 660 A HN 0.363 nan 8.150 nan 0.000 0.496 661 Y N 2.151 122.622 120.300 0.285 0.000 2.165 661 Y HA -0.161 4.391 4.550 0.003 0.000 0.286 661 Y C 1.011 176.984 175.900 0.122 0.000 1.155 661 Y CA 2.222 60.444 58.100 0.202 0.000 1.164 661 Y CB 0.105 38.636 38.460 0.118 0.000 0.978 661 Y HN 0.683 nan 8.280 nan 0.000 0.513 662 D N 1.204 121.710 120.400 0.177 0.000 2.339 662 D HA 0.036 4.678 4.640 0.003 0.000 0.256 662 D C -1.684 174.640 176.300 0.041 0.000 1.214 662 D CA -2.246 51.793 54.000 0.064 0.000 0.877 662 D CB 1.169 42.031 40.800 0.104 0.000 1.111 662 D HN 0.147 nan 8.370 nan 0.000 0.478 663 P HA -0.161 nan 4.420 nan 0.000 0.218 663 P C 1.211 178.522 177.300 0.018 0.000 1.149 663 P CA 0.839 63.944 63.100 0.009 0.000 0.817 663 P CB 0.089 31.768 31.700 -0.034 0.000 0.785 664 S N -0.455 115.251 115.700 0.011 0.000 2.474 664 S HA -0.074 4.398 4.470 0.003 0.000 0.235 664 S C 2.028 176.637 174.600 0.015 0.000 0.997 664 S CA 0.416 58.622 58.200 0.010 0.000 0.949 664 S CB -0.844 62.361 63.200 0.008 0.000 0.766 664 S HN 0.061 nan 8.310 nan 0.000 0.517 665 R N 0.495 121.012 120.500 0.028 0.000 2.317 665 R HA 0.275 4.617 4.340 0.003 0.000 0.208 665 R C -0.004 176.305 176.300 0.015 0.000 0.914 665 R CA -0.216 55.900 56.100 0.026 0.000 1.060 665 R CB 0.229 30.556 30.300 0.044 0.000 1.015 665 R HN 0.361 nan 8.270 nan 0.000 0.498 666 R N 1.736 122.245 120.500 0.016 0.000 2.308 666 R HA 0.208 4.550 4.340 0.003 0.000 0.305 666 R C -2.154 174.112 176.300 -0.056 0.000 1.053 666 R CA -1.749 54.346 56.100 -0.009 0.000 0.957 666 R CB 0.631 30.947 30.300 0.027 0.000 1.022 666 R HN 0.067 nan 8.270 nan 0.000 0.461 667 P HA -0.003 nan 4.420 nan 0.000 0.269 667 P C -0.547 176.644 177.300 -0.182 0.000 1.217 667 P CA 0.081 63.114 63.100 -0.112 0.000 0.783 667 P CB 0.841 32.471 31.700 -0.116 0.000 0.898 668 R N 0.188 120.597 120.500 -0.152 0.000 2.549 668 R HA 0.330 4.672 4.340 0.003 0.000 0.259 668 R C 1.445 177.599 176.300 -0.243 0.000 1.095 668 R CA -0.602 55.390 56.100 -0.180 0.000 1.148 668 R CB 0.106 30.378 30.300 -0.047 0.000 1.181 668 R HN 0.384 nan 8.270 nan 0.000 0.571 669 F N -0.006 119.912 119.950 -0.054 0.000 2.325 669 F HA -0.133 4.396 4.527 0.003 0.000 0.299 669 F C 2.391 178.147 175.800 -0.072 0.000 1.090 669 F CA 1.123 59.060 58.000 -0.104 0.000 1.392 669 F CB -0.001 38.895 39.000 -0.173 0.000 1.053 669 F HN 0.542 nan 8.300 nan 0.000 0.521 670 T N -0.702 113.916 114.554 0.107 0.000 2.803 670 T HA -0.244 4.108 4.350 0.003 0.000 0.269 670 T C 1.850 176.584 174.700 0.057 0.000 1.052 670 T CA 1.608 63.751 62.100 0.072 0.000 1.136 670 T CB -0.240 68.659 68.868 0.053 0.000 0.864 670 T HN 0.390 nan 8.240 nan 0.000 0.467 671 E N 0.445 120.662 120.200 0.028 0.000 2.076 671 E HA -0.005 4.347 4.350 0.003 0.000 0.190 671 E C 2.158 178.775 176.600 0.029 0.000 0.979 671 E CA 0.455 56.864 56.400 0.017 0.000 0.807 671 E CB -0.100 29.591 29.700 -0.015 0.000 0.761 671 E HN 0.416 nan 8.360 nan 0.000 0.454 672 L N 1.172 122.402 121.223 0.012 0.000 2.046 672 L HA -0.182 4.160 4.340 0.003 0.000 0.208 672 L C 2.798 179.753 176.870 0.141 0.000 1.077 672 L CA 1.437 56.316 54.840 0.064 0.000 0.747 672 L CB -0.416 41.675 42.059 0.052 0.000 0.896 672 L HN 0.118 nan 8.230 nan 0.000 0.432 673 K N 0.488 120.964 120.400 0.128 0.000 2.097 673 K HA -0.193 4.129 4.320 0.003 0.000 0.206 673 K C 2.064 178.810 176.600 0.245 0.000 1.049 673 K CA 1.397 57.764 56.287 0.134 0.000 0.933 673 K CB -0.050 32.475 32.500 0.041 0.000 0.717 673 K HN 0.274 nan 8.250 nan 0.000 0.442 674 A N 0.885 123.802 122.820 0.162 0.000 1.897 674 A HA -0.116 4.206 4.320 0.003 0.000 0.215 674 A C 1.950 179.604 177.584 0.116 0.000 1.181 674 A CA 1.103 53.224 52.037 0.141 0.000 0.620 674 A CB -0.330 18.722 19.000 0.087 0.000 0.821 674 A HN 0.450 nan 8.150 nan 0.000 0.443 675 Q N -0.555 119.305 119.800 0.099 0.000 2.172 675 Q HA 0.054 4.396 4.340 0.003 0.000 0.200 675 Q C 1.935 177.989 176.000 0.090 0.000 0.964 675 Q CA 0.894 56.739 55.803 0.070 0.000 0.855 675 Q CB -0.177 28.587 28.738 0.043 0.000 0.918 675 Q HN 0.638 nan 8.270 nan 0.000 0.444 676 L N -0.231 121.092 121.223 0.166 0.000 2.109 676 L HA -0.117 4.225 4.340 0.003 0.000 0.207 676 L C 2.556 179.510 176.870 0.140 0.000 1.086 676 L CA 0.705 55.667 54.840 0.204 0.000 0.760 676 L CB -0.303 41.968 42.059 0.352 0.000 0.910 676 L HN 0.178 nan 8.230 nan 0.000 0.437 677 S N -0.824 114.967 115.700 0.152 0.000 2.382 677 S HA -0.192 4.280 4.470 0.003 0.000 0.228 677 S C 1.978 176.514 174.600 -0.106 0.000 1.027 677 S CA 2.061 60.168 58.200 -0.154 0.000 0.991 677 S CB -0.139 63.047 63.200 -0.024 0.000 0.823 677 S HN 0.412 nan 8.310 nan 0.000 0.469 678 T N 2.205 116.748 114.554 -0.018 0.000 2.737 678 T HA 0.084 4.436 4.350 0.003 0.000 0.265 678 T C 1.715 176.398 174.700 -0.027 0.000 1.038 678 T CA 1.466 63.554 62.100 -0.020 0.000 1.144 678 T CB -0.337 68.534 68.868 0.005 0.000 0.866 678 T HN 0.400 nan 8.240 nan 0.000 0.434 679 I N 0.750 121.313 120.570 -0.012 0.000 2.361 679 I HA -0.110 4.062 4.170 0.003 0.000 0.251 679 I C 2.343 178.438 176.117 -0.037 0.000 1.133 679 I CA 0.884 62.176 61.300 -0.015 0.000 1.413 679 I CB -0.294 37.708 38.000 0.004 0.000 1.073 679 I HN 0.210 nan 8.210 nan 0.000 0.424 680 L N 0.502 121.687 121.223 -0.063 0.000 2.005 680 L HA -0.194 4.148 4.340 0.003 0.000 0.207 680 L C 2.652 179.463 176.870 -0.098 0.000 1.072 680 L CA 1.595 56.376 54.840 -0.100 0.000 0.744 680 L CB -0.351 41.596 42.059 -0.187 0.000 0.895 680 L HN 0.233 nan 8.230 nan 0.000 0.433 681 E N 0.152 120.290 120.200 -0.103 0.000 2.153 681 E HA -0.224 4.128 4.350 0.003 0.000 0.194 681 E C 1.946 178.514 176.600 -0.053 0.000 0.988 681 E CA 1.056 57.408 56.400 -0.080 0.000 0.811 681 E CB -0.129 29.525 29.700 -0.075 0.000 0.746 681 E HN 0.616 nan 8.360 nan 0.000 0.466 682 E N 0.381 120.555 120.200 -0.044 0.000 2.152 682 E HA -0.131 4.221 4.350 0.003 0.000 0.192 682 E C 1.950 178.532 176.600 -0.030 0.000 0.983 682 E CA 0.474 56.856 56.400 -0.031 0.000 0.818 682 E CB 0.118 29.804 29.700 -0.023 0.000 0.758 682 E HN 0.102 nan 8.360 nan 0.000 0.467 683 E N 1.468 121.646 120.200 -0.037 0.000 2.046 683 E HA -0.114 4.238 4.350 0.003 0.000 0.190 683 E C 1.889 178.468 176.600 -0.036 0.000 0.982 683 E CA 0.945 57.324 56.400 -0.035 0.000 0.800 683 E CB 0.087 29.763 29.700 -0.041 0.000 0.756 683 E HN 0.160 nan 8.360 nan 0.000 0.449 684 K N 0.424 120.797 120.400 -0.045 0.000 2.032 684 K HA -0.112 4.210 4.320 0.003 0.000 0.209 684 K C 2.162 178.743 176.600 -0.031 0.000 1.048 684 K CA 1.293 57.555 56.287 -0.042 0.000 0.927 684 K CB -0.213 32.256 32.500 -0.053 0.000 0.712 684 K HN 0.042 nan 8.250 nan 0.000 0.441 685 A N 1.628 124.429 122.820 -0.030 0.000 1.972 685 A HA -0.219 4.103 4.320 0.003 0.000 0.219 685 A C 2.008 179.581 177.584 -0.018 0.000 1.169 685 A CA 1.374 53.398 52.037 -0.023 0.000 0.635 685 A CB -0.387 18.600 19.000 -0.022 0.000 0.810 685 A HN 0.345 nan 8.150 nan 0.000 0.446 686 Q N -1.086 118.703 119.800 -0.019 0.000 2.311 686 Q HA -0.090 4.252 4.340 0.003 0.000 0.203 686 Q C 1.804 177.796 176.000 -0.013 0.000 0.954 686 Q CA 1.127 56.921 55.803 -0.015 0.000 0.885 686 Q CB -0.005 28.724 28.738 -0.015 0.000 0.963 686 Q HN 0.773 nan 8.270 nan 0.000 0.471 687 Q N -0.172 119.619 119.800 -0.016 0.000 2.408 687 Q HA -0.006 4.336 4.340 0.003 0.000 0.205 687 Q C 0.665 176.659 176.000 -0.011 0.000 0.919 687 Q CA 0.323 56.118 55.803 -0.013 0.000 0.932 687 Q CB 0.628 29.357 28.738 -0.015 0.000 1.058 687 Q HN 0.349 nan 8.270 nan 0.000 0.517 688 E N 0.409 120.602 120.200 -0.013 0.000 2.474 688 E HA 0.053 4.405 4.350 0.003 0.000 0.195 688 E C -0.166 176.429 176.600 -0.008 0.000 1.039 688 E CA -0.017 56.377 56.400 -0.011 0.000 0.881 688 E CB 0.518 30.210 29.700 -0.013 0.000 0.970 688 E HN 0.340 nan 8.360 nan 0.000 0.486 689 E N 0.000 120.195 120.200 -0.008 0.000 2.725 689 E HA 0.000 4.352 4.350 0.003 0.000 0.291 689 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 689 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 689 E HN 0.000 nan 8.360 nan 0.000 0.440