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 2bbs_1_B DATA FIRST_RESID 389 DATA SEQUENCE TTEVVMENVT AFWXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XVLKDINFKI ERGQLLAVAG STGAGKTSLL MMIMGELEPS EGKIKHSGRI DATA SEQUENCE SFCSQNSWIM PGTIKENIIX GVSYDEYRYR SVIKACQLEE DISKFAEKDN DATA SEQUENCE IVLGXXGITL SGGQRARISL ARAVYKDADL YLLDSPFGYL DVLTEKEIFE DATA SEQUENCE SCVCKLMANK TRILVTSKME HLKKADKILI LHEGSSYFYG TFSELQNLRX DATA SEQUENCE XXXXXXXXXD SFDQFSAERR NSILTETLHR FS 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 389 T HA 0.000 nan 4.350 nan 0.000 0.228 389 T C 0.000 174.739 174.700 0.065 0.000 1.109 389 T CA 0.000 62.145 62.100 0.075 0.000 1.349 389 T CB 0.000 68.914 68.868 0.076 0.000 0.612 390 T N 1.625 116.225 114.554 0.076 0.000 2.916 390 T HA 0.593 4.943 4.350 -0.000 0.000 0.292 390 T C -1.022 173.733 174.700 0.091 0.000 1.055 390 T CA -0.718 61.429 62.100 0.079 0.000 1.009 390 T CB 1.252 70.176 68.868 0.092 0.000 1.118 390 T HN 0.527 nan 8.240 nan 0.000 0.497 391 E N 1.121 121.374 120.200 0.088 0.000 2.318 391 E HA 0.527 4.877 4.350 -0.000 0.000 0.265 391 E C -0.891 175.785 176.600 0.126 0.000 1.069 391 E CA -0.720 55.739 56.400 0.099 0.000 0.893 391 E CB 1.651 31.396 29.700 0.075 0.000 1.076 391 E HN 0.322 nan 8.360 nan 0.000 0.414 392 V N 2.048 122.051 119.914 0.149 0.000 2.525 392 V HA 0.281 4.401 4.120 -0.000 0.000 0.299 392 V C -0.475 175.674 176.094 0.092 0.000 1.034 392 V CA -0.792 61.612 62.300 0.174 0.000 0.863 392 V CB 1.807 33.791 31.823 0.269 0.000 0.999 392 V HN 0.369 nan 8.190 nan 0.000 0.423 393 V N 5.690 125.575 119.914 -0.048 0.000 2.588 393 V HA 0.585 4.705 4.120 -0.000 0.000 0.304 393 V C -0.266 175.577 176.094 -0.418 0.000 1.042 393 V CA -0.476 61.687 62.300 -0.230 0.000 0.877 393 V CB 2.020 33.769 31.823 -0.123 0.000 0.996 393 V HN 0.829 nan 8.190 nan 0.000 0.425 394 M N 3.956 123.106 119.600 -0.751 0.000 2.253 394 M HA 0.553 5.033 4.480 -0.000 0.000 0.314 394 M C -0.883 175.167 176.300 -0.417 0.000 1.019 394 M CA -0.407 54.533 55.300 -0.600 0.000 0.932 394 M CB 2.382 34.489 32.600 -0.821 0.000 1.606 394 M HN 0.628 nan 8.290 nan 0.000 0.430 395 E N 2.361 122.409 120.200 -0.254 0.000 2.182 395 E HA 0.304 4.654 4.350 -0.000 0.000 0.258 395 E C -0.905 175.614 176.600 -0.135 0.000 0.879 395 E CA -0.602 55.691 56.400 -0.178 0.000 0.754 395 E CB 0.955 30.577 29.700 -0.130 0.000 1.162 395 E HN 0.699 nan 8.360 nan 0.000 0.419 396 N N 0.605 119.233 118.700 -0.120 0.000 2.705 396 N HA -0.176 4.564 4.740 -0.000 0.000 0.255 396 N C -1.026 174.431 175.510 -0.088 0.000 1.008 396 N CA 0.335 53.332 53.050 -0.088 0.000 0.742 396 N CB -0.694 37.755 38.487 -0.064 0.000 0.906 396 N HN 0.163 nan 8.380 nan 0.000 0.541 397 V N 0.337 120.186 119.914 -0.108 0.000 2.465 397 V HA 0.440 4.560 4.120 -0.000 0.000 0.279 397 V C 0.802 176.831 176.094 -0.108 0.000 1.045 397 V CA 0.059 62.294 62.300 -0.108 0.000 0.938 397 V CB 1.811 33.557 31.823 -0.127 0.000 0.986 397 V HN 0.233 nan 8.190 nan 0.000 0.467 398 T N 4.026 118.512 114.554 -0.114 0.000 2.886 398 T HA 0.789 5.139 4.350 -0.000 0.000 0.292 398 T C -0.457 174.109 174.700 -0.223 0.000 1.012 398 T CA -0.332 61.664 62.100 -0.173 0.000 0.982 398 T CB 1.763 70.560 68.868 -0.119 0.000 1.018 398 T HN 0.967 nan 8.240 nan 0.000 0.451 399 A N 2.443 125.022 122.820 -0.402 0.000 2.515 399 A HA 0.896 5.216 4.320 -0.000 0.000 0.298 399 A C -1.837 175.367 177.584 -0.632 0.000 1.059 399 A CA -0.702 51.106 52.037 -0.382 0.000 0.698 399 A CB 1.182 19.985 19.000 -0.329 0.000 1.289 399 A HN 0.678 nan 8.150 nan 0.000 0.404 400 F N 0.306 120.176 119.950 -0.134 0.000 2.507 400 F HA 0.525 5.052 4.527 0.000 0.000 0.325 400 F C 0.100 175.867 175.800 -0.056 0.000 1.116 400 F CA -0.205 57.759 58.000 -0.059 0.000 0.930 400 F CB 1.424 40.423 39.000 -0.003 0.000 1.146 400 F HN 0.745 nan 8.300 nan 0.000 0.447 441 L N 1.982 123.073 121.223 -0.220 0.000 2.436 441 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 441 L C -0.826 175.929 176.870 -0.193 0.000 0.974 441 L CA -0.265 54.484 54.840 -0.152 0.000 0.826 441 L CB 2.061 44.038 42.059 -0.138 0.000 1.291 441 L HN 0.044 nan 8.230 nan 0.000 0.406 442 K N 3.027 123.364 120.400 -0.105 0.000 2.502 442 K HA 0.264 4.584 4.320 -0.000 0.000 0.254 442 K C -1.150 175.417 176.600 -0.056 0.000 0.947 442 K CA -0.480 55.752 56.287 -0.093 0.000 0.834 442 K CB 1.051 33.519 32.500 -0.053 0.000 1.112 442 K HN 0.596 nan 8.250 nan 0.000 0.427 443 D N 2.872 123.233 120.400 -0.065 0.000 2.705 443 D HA -0.191 4.449 4.640 -0.000 0.000 0.240 443 D C -0.244 176.024 176.300 -0.054 0.000 1.137 443 D CA 0.828 54.795 54.000 -0.055 0.000 0.677 443 D CB -0.513 40.262 40.800 -0.042 0.000 1.049 443 D HN 0.390 nan 8.370 nan 0.000 0.427 444 I N 1.234 121.767 120.570 -0.062 0.000 2.416 444 I HA 0.138 4.308 4.170 -0.000 0.000 0.288 444 I C 0.818 176.866 176.117 -0.115 0.000 1.051 444 I CA 0.020 61.294 61.300 -0.043 0.000 1.375 444 I CB 0.711 38.711 38.000 0.001 0.000 1.407 444 I HN -0.030 nan 8.210 nan 0.000 0.516 445 N N 7.829 126.451 118.700 -0.130 0.000 2.296 445 N HA 0.663 5.403 4.740 -0.000 0.000 0.294 445 N C -0.925 174.329 175.510 -0.428 0.000 1.033 445 N CA -0.275 52.615 53.050 -0.267 0.000 0.839 445 N CB 2.928 41.299 38.487 -0.192 0.000 1.395 445 N HN 0.476 nan 8.380 nan 0.000 0.479 446 F N -1.026 118.605 119.950 -0.531 0.000 2.770 446 F HA 0.556 5.083 4.527 -0.000 0.000 0.313 446 F C -1.557 174.061 175.800 -0.303 0.000 1.154 446 F CA -1.103 56.392 58.000 -0.842 0.000 0.923 446 F CB 1.639 40.210 39.000 -0.715 0.000 1.301 446 F HN 0.193 nan 8.300 nan 0.000 0.449 447 K N 2.724 123.251 120.400 0.212 0.000 2.553 447 K HA 0.659 4.979 4.320 -0.000 0.000 0.250 447 K C -2.148 174.667 176.600 0.358 0.000 0.953 447 K CA -0.729 55.696 56.287 0.230 0.000 0.800 447 K CB 2.406 34.983 32.500 0.129 0.000 1.243 447 K HN 0.942 nan 8.250 nan 0.000 0.435 448 I N 3.278 124.045 120.570 0.329 0.000 2.404 448 I HA 0.371 4.541 4.170 -0.000 0.000 0.293 448 I C -0.286 175.932 176.117 0.169 0.000 0.992 448 I CA -0.437 61.010 61.300 0.245 0.000 1.149 448 I CB 1.275 39.408 38.000 0.223 0.000 1.315 448 I HN 0.647 nan 8.210 nan 0.000 0.446 449 E N 6.432 126.713 120.200 0.135 0.000 2.342 449 E HA 0.317 4.667 4.350 -0.000 0.000 0.257 449 E C -0.531 176.125 176.600 0.093 0.000 1.150 449 E CA -0.735 55.726 56.400 0.101 0.000 0.926 449 E CB 0.599 30.349 29.700 0.084 0.000 1.074 449 E HN 0.610 nan 8.360 nan 0.000 0.449 450 R N -0.223 120.323 120.500 0.077 0.000 2.538 450 R HA 0.142 4.482 4.340 -0.000 0.000 0.282 450 R C 1.071 177.411 176.300 0.068 0.000 1.009 450 R CA 1.057 57.200 56.100 0.073 0.000 1.063 450 R CB -0.145 30.191 30.300 0.059 0.000 0.945 450 R HN 0.900 nan 8.270 nan 0.000 0.414 451 G N 1.631 110.474 108.800 0.073 0.000 2.184 451 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 451 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 451 G C 0.141 175.076 174.900 0.057 0.000 0.975 451 G CA 0.077 45.212 45.100 0.059 0.000 0.642 451 G HN 0.597 nan 8.290 nan 0.000 0.536 452 Q N -0.817 119.027 119.800 0.073 0.000 2.312 452 Q HA 0.642 4.982 4.340 -0.000 0.000 0.236 452 Q C -0.310 175.737 176.000 0.078 0.000 0.965 452 Q CA -0.667 55.181 55.803 0.075 0.000 0.894 452 Q CB 1.680 30.472 28.738 0.091 0.000 1.225 452 Q HN 0.375 nan 8.270 nan 0.000 0.478 453 L N 2.653 123.921 121.223 0.076 0.000 2.305 453 L HA 0.399 4.739 4.340 -0.000 0.000 0.284 453 L C -1.624 175.299 176.870 0.090 0.000 1.013 453 L CA -0.580 54.309 54.840 0.082 0.000 0.819 453 L CB 1.207 43.315 42.059 0.082 0.000 1.227 453 L HN 0.467 nan 8.230 nan 0.000 0.417 454 L N 5.730 126.995 121.223 0.069 0.000 2.265 454 L HA 0.832 5.172 4.340 -0.000 0.000 0.289 454 L C -0.261 176.638 176.870 0.049 0.000 1.033 454 L CA -0.109 54.755 54.840 0.040 0.000 0.814 454 L CB 1.114 43.129 42.059 -0.072 0.000 1.203 454 L HN 0.793 nan 8.230 nan 0.000 0.423 455 A N 5.270 128.140 122.820 0.083 0.000 2.290 455 A HA 0.725 5.045 4.320 -0.000 0.000 0.310 455 A C -0.920 176.712 177.584 0.079 0.000 1.202 455 A CA -0.503 51.591 52.037 0.095 0.000 0.837 455 A CB 0.906 19.975 19.000 0.114 0.000 1.139 455 A HN 0.544 nan 8.150 nan 0.000 0.509 456 V N 1.952 121.908 119.914 0.069 0.000 2.409 456 V HA 0.720 4.840 4.120 -0.000 0.000 0.291 456 V C 0.393 176.540 176.094 0.088 0.000 1.020 456 V CA -0.012 62.327 62.300 0.065 0.000 0.848 456 V CB 1.093 32.933 31.823 0.028 0.000 0.990 456 V HN 1.253 nan 8.190 nan 0.000 0.430 457 A N 3.374 126.257 122.820 0.104 0.000 2.430 457 A HA 1.091 5.411 4.320 -0.000 0.000 0.300 457 A C -0.033 177.618 177.584 0.112 0.000 1.124 457 A CA -0.232 51.865 52.037 0.099 0.000 0.766 457 A CB 2.226 21.277 19.000 0.085 0.000 1.328 457 A HN 1.670 nan 8.150 nan 0.000 0.424 458 G N -0.591 108.270 108.800 0.102 0.000 2.340 458 G HA2 0.591 4.551 3.960 -0.000 0.000 0.298 458 G HA3 0.591 4.551 3.960 -0.000 0.000 0.298 458 G C -0.364 174.594 174.900 0.098 0.000 1.498 458 G CA 0.078 45.246 45.100 0.113 0.000 0.847 458 G HN 1.750 nan 8.290 nan 0.000 0.594 459 S N -0.412 115.357 115.700 0.114 0.000 2.596 459 S HA 0.533 5.003 4.470 -0.000 0.000 0.260 459 S C 0.708 175.338 174.600 0.050 0.000 1.336 459 S CA 0.217 58.475 58.200 0.097 0.000 0.993 459 S CB 0.770 64.069 63.200 0.166 0.000 0.923 459 S HN 0.969 nan 8.310 nan 0.000 0.567 460 T N 1.559 116.133 114.554 0.033 0.000 2.908 460 T HA 0.435 4.785 4.350 -0.000 0.000 0.301 460 T C 1.453 176.157 174.700 0.006 0.000 1.019 460 T CA 1.049 63.162 62.100 0.021 0.000 1.152 460 T CB -0.284 68.591 68.868 0.011 0.000 0.966 460 T HN 1.594 nan 8.240 nan 0.000 0.540 461 G N 2.299 111.112 108.800 0.021 0.000 2.155 461 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 461 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 461 G C 1.083 175.994 174.900 0.019 0.000 0.983 461 G CA 0.300 45.413 45.100 0.021 0.000 0.676 461 G HN 1.073 nan 8.290 nan 0.000 0.528 462 A N -0.578 122.255 122.820 0.021 0.000 2.070 462 A HA 0.457 4.777 4.320 -0.000 0.000 0.220 462 A C 2.642 180.265 177.584 0.065 0.000 1.159 462 A CA 2.383 54.436 52.037 0.026 0.000 0.656 462 A CB -0.339 18.697 19.000 0.061 0.000 0.800 462 A HN 2.515 nan 8.150 nan 0.000 0.453 463 G N -1.601 107.251 108.800 0.087 0.000 2.164 463 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.154 463 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.154 463 G C 0.779 175.746 174.900 0.112 0.000 1.014 463 G CA 0.461 45.626 45.100 0.108 0.000 0.683 463 G HN 0.455 nan 8.290 nan 0.000 0.500 464 K N -0.029 120.437 120.400 0.109 0.000 2.002 464 K HA -0.045 4.275 4.320 -0.000 0.000 0.209 464 K C 2.477 179.151 176.600 0.124 0.000 1.048 464 K CA 1.880 58.230 56.287 0.106 0.000 0.930 464 K CB -0.352 32.208 32.500 0.101 0.000 0.714 464 K HN 0.256 nan 8.250 nan 0.000 0.438 465 T N 0.994 115.638 114.554 0.150 0.000 2.821 465 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 465 T C 2.111 176.925 174.700 0.190 0.000 1.046 465 T CA 1.383 63.593 62.100 0.183 0.000 1.139 465 T CB -0.155 68.829 68.868 0.193 0.000 0.871 465 T HN 0.143 nan 8.240 nan 0.000 0.454 466 S N 1.400 117.240 115.700 0.233 0.000 2.382 466 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 466 S C 1.926 176.559 174.600 0.056 0.000 1.027 466 S CA 0.669 59.024 58.200 0.257 0.000 0.991 466 S CB -0.495 62.904 63.200 0.333 0.000 0.823 466 S HN 0.287 nan 8.310 nan 0.000 0.469 467 L N 1.535 122.793 121.223 0.060 0.000 2.012 467 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 467 L C 1.903 178.792 176.870 0.031 0.000 1.073 467 L CA 1.629 56.494 54.840 0.043 0.000 0.748 467 L CB -0.705 41.399 42.059 0.076 0.000 0.891 467 L HN 0.172 nan 8.230 nan 0.000 0.431 468 L N -0.985 120.263 121.223 0.042 0.000 2.046 468 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 468 L C 2.475 179.286 176.870 -0.098 0.000 1.077 468 L CA 1.730 56.568 54.840 -0.003 0.000 0.747 468 L CB -1.057 41.041 42.059 0.065 0.000 0.896 468 L HN 0.316 nan 8.230 nan 0.000 0.432 469 M N -1.956 117.603 119.600 -0.067 0.000 2.279 469 M HA -0.208 4.272 4.480 -0.000 0.000 0.264 469 M C 2.289 178.531 176.300 -0.097 0.000 1.062 469 M CA 1.465 56.722 55.300 -0.073 0.000 1.099 469 M CB -0.966 31.719 32.600 0.142 0.000 1.394 469 M HN 0.324 nan 8.290 nan 0.000 0.426 470 M N 0.204 119.735 119.600 -0.114 0.000 2.099 470 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 470 M C 2.008 178.279 176.300 -0.047 0.000 1.067 470 M CA 1.554 56.781 55.300 -0.121 0.000 1.124 470 M CB -0.071 32.450 32.600 -0.131 0.000 1.353 470 M HN 0.102 nan 8.290 nan 0.000 0.410 471 I N -0.167 120.375 120.570 -0.047 0.000 2.264 471 I HA -0.339 3.831 4.170 -0.000 0.000 0.248 471 I C 2.184 178.257 176.117 -0.074 0.000 1.111 471 I CA 1.387 62.633 61.300 -0.090 0.000 1.382 471 I CB -0.360 37.524 38.000 -0.192 0.000 1.060 471 I HN 0.411 nan 8.210 nan 0.000 0.418 472 M N -0.249 119.296 119.600 -0.092 0.000 2.619 472 M HA 0.063 4.543 4.480 -0.000 0.000 0.251 472 M C 1.465 177.753 176.300 -0.020 0.000 1.106 472 M CA 0.989 56.245 55.300 -0.072 0.000 1.086 472 M CB 0.215 32.715 32.600 -0.167 0.000 1.465 472 M HN 0.516 nan 8.290 nan 0.000 0.506 473 G N -0.120 108.672 108.800 -0.012 0.000 2.176 473 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.232 473 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.232 473 G C 0.641 175.531 174.900 -0.018 0.000 0.986 473 G CA 0.162 45.259 45.100 -0.005 0.000 0.643 473 G HN 0.415 nan 8.290 nan 0.000 0.522 474 E N -0.962 119.226 120.200 -0.021 0.000 2.216 474 E HA 0.178 4.528 4.350 -0.000 0.000 0.192 474 E C 1.003 177.599 176.600 -0.007 0.000 0.988 474 E CA 0.530 56.955 56.400 0.042 0.000 0.834 474 E CB 0.287 30.058 29.700 0.117 0.000 0.772 474 E HN 0.574 nan 8.360 nan 0.000 0.479 475 L N 1.341 122.445 121.223 -0.199 0.000 2.341 475 L HA 0.308 4.648 4.340 -0.000 0.000 0.278 475 L C -0.575 176.145 176.870 -0.250 0.000 1.005 475 L CA -0.472 54.099 54.840 -0.448 0.000 0.818 475 L CB 1.773 43.281 42.059 -0.918 0.000 1.259 475 L HN -0.233 nan 8.230 nan 0.000 0.418 476 E N 5.387 125.472 120.200 -0.192 0.000 2.214 476 E HA 0.465 4.815 4.350 -0.000 0.000 0.274 476 E C -2.367 174.163 176.600 -0.117 0.000 0.977 476 E CA -1.905 54.427 56.400 -0.114 0.000 0.827 476 E CB 1.189 30.854 29.700 -0.058 0.000 1.130 476 E HN 0.459 nan 8.360 nan 0.000 0.394 477 P HA 0.051 nan 4.420 nan 0.000 0.284 477 P C -0.121 177.163 177.300 -0.027 0.000 1.253 477 P CA -0.222 62.831 63.100 -0.077 0.000 0.800 477 P CB 1.335 32.988 31.700 -0.078 0.000 0.961 478 S N 0.926 116.634 115.700 0.014 0.000 2.492 478 S HA 0.066 4.536 4.470 -0.000 0.000 0.218 478 S C 0.498 175.122 174.600 0.040 0.000 1.016 478 S CA -0.084 58.154 58.200 0.063 0.000 0.916 478 S CB -0.271 63.039 63.200 0.183 0.000 0.791 478 S HN 0.701 nan 8.310 nan 0.000 0.513 479 E N -0.174 120.035 120.200 0.015 0.000 2.356 479 E HA 0.619 4.969 4.350 -0.000 0.000 0.275 479 E C -0.039 176.538 176.600 -0.038 0.000 0.904 479 E CA -0.775 55.622 56.400 -0.006 0.000 0.757 479 E CB 1.469 31.175 29.700 0.010 0.000 1.232 479 E HN 0.373 nan 8.360 nan 0.000 0.442 480 G N 1.399 110.173 108.800 -0.044 0.000 2.549 480 G HA2 0.068 4.028 3.960 -0.000 0.000 0.404 480 G HA3 0.068 4.028 3.960 -0.000 0.000 0.404 480 G C -1.468 173.389 174.900 -0.072 0.000 1.292 480 G CA -0.382 44.679 45.100 -0.065 0.000 0.935 480 G HN 0.774 nan 8.290 nan 0.000 0.512 481 K N -0.669 119.676 120.400 -0.092 0.000 2.498 481 K HA 0.749 5.069 4.320 -0.000 0.000 0.254 481 K C -1.086 175.443 176.600 -0.117 0.000 0.933 481 K CA -0.857 55.375 56.287 -0.092 0.000 0.806 481 K CB 2.436 34.888 32.500 -0.081 0.000 1.301 481 K HN 0.761 nan 8.250 nan 0.000 0.432 482 I N 1.317 121.828 120.570 -0.098 0.000 2.436 482 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 482 I C -0.457 175.611 176.117 -0.082 0.000 1.010 482 I CA -0.758 60.492 61.300 -0.083 0.000 1.098 482 I CB 2.050 40.039 38.000 -0.019 0.000 1.266 482 I HN 0.450 nan 8.210 nan 0.000 0.434 483 K N 6.680 127.046 120.400 -0.057 0.000 2.413 483 K HA 0.530 4.850 4.320 -0.000 0.000 0.257 483 K C -1.334 175.285 176.600 0.032 0.000 0.946 483 K CA -0.552 55.693 56.287 -0.070 0.000 0.823 483 K CB 1.022 33.487 32.500 -0.059 0.000 1.109 483 K HN 0.785 nan 8.250 nan 0.000 0.427 484 H N -0.688 118.369 119.070 -0.022 0.000 3.003 484 H HA 0.446 5.002 4.556 -0.000 0.000 0.327 484 H C -1.599 173.726 175.328 -0.004 0.000 1.353 484 H CA -0.849 55.198 56.048 -0.002 0.000 1.142 484 H CB 1.550 31.321 29.762 0.014 0.000 1.864 484 H HN 0.363 nan 8.280 nan 0.000 0.529 485 S N -0.509 115.267 115.700 0.126 0.000 2.595 485 S HA 0.732 5.202 4.470 -0.000 0.000 0.281 485 S C 0.096 174.749 174.600 0.088 0.000 1.117 485 S CA 0.204 58.438 58.200 0.058 0.000 0.873 485 S CB 1.957 65.169 63.200 0.020 0.000 1.108 485 S HN 1.351 nan 8.310 nan 0.000 0.477 486 G N 1.854 110.686 108.800 0.053 0.000 2.660 486 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.215 486 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.215 486 G C -0.980 173.940 174.900 0.034 0.000 1.345 486 G CA -0.743 44.378 45.100 0.035 0.000 0.877 486 G HN 0.751 nan 8.290 nan 0.000 0.549 487 R N -0.801 119.698 120.500 -0.002 0.000 2.459 487 R HA 0.635 4.975 4.340 -0.000 0.000 0.281 487 R C 0.211 176.466 176.300 -0.075 0.000 1.050 487 R CA -0.389 55.697 56.100 -0.024 0.000 1.055 487 R CB 0.779 31.056 30.300 -0.037 0.000 1.045 487 R HN 0.449 nan 8.270 nan 0.000 0.495 488 I N 0.520 121.053 120.570 -0.062 0.000 2.441 488 I HA 0.210 4.380 4.170 -0.000 0.000 0.295 488 I C -0.065 176.001 176.117 -0.085 0.000 0.994 488 I CA -0.417 60.826 61.300 -0.096 0.000 1.144 488 I CB 2.097 40.070 38.000 -0.045 0.000 1.314 488 I HN 0.447 nan 8.210 nan 0.000 0.445 489 S N 6.031 121.635 115.700 -0.160 0.000 2.473 489 S HA 0.599 5.069 4.470 -0.000 0.000 0.307 489 S C -1.134 173.566 174.600 0.166 0.000 1.094 489 S CA -0.444 57.744 58.200 -0.019 0.000 1.070 489 S CB 0.811 63.939 63.200 -0.119 0.000 1.019 489 S HN 0.380 nan 8.310 nan 0.000 0.480 490 F N 5.185 125.176 119.950 0.069 0.000 2.493 490 F HA 0.639 5.166 4.527 -0.000 0.000 0.329 490 F C -0.567 175.315 175.800 0.137 0.000 1.126 490 F CA -1.167 56.890 58.000 0.095 0.000 0.937 490 F CB 1.176 40.228 39.000 0.088 0.000 1.146 490 F HN 0.668 nan 8.300 nan 0.000 0.442 491 C N 7.208 126.228 119.300 -0.466 0.000 2.251 491 C HA 0.676 5.136 4.460 -0.000 0.000 0.323 491 C C 0.089 174.548 174.990 -0.885 0.000 1.241 491 C CA -0.354 58.357 59.018 -0.513 0.000 1.601 491 C CB -1.325 26.268 27.740 -0.247 0.000 2.251 491 C HN 0.935 nan 8.230 nan 0.000 0.488 492 S N 4.547 119.737 115.700 -0.849 0.000 2.593 492 S HA 0.135 4.605 4.470 -0.000 0.000 0.269 492 S C 1.018 175.524 174.600 -0.156 0.000 1.334 492 S CA -0.236 57.645 58.200 -0.532 0.000 1.015 492 S CB 0.858 64.023 63.200 -0.059 0.000 0.912 492 S HN 0.904 nan 8.310 nan 0.000 0.541 493 Q N 0.860 120.653 119.800 -0.012 0.000 2.436 493 Q HA -0.010 4.330 4.340 -0.000 0.000 0.209 493 Q C -0.433 175.611 176.000 0.073 0.000 0.965 493 Q CA 0.899 56.719 55.803 0.027 0.000 0.910 493 Q CB -0.632 28.145 28.738 0.064 0.000 0.980 493 Q HN 0.750 nan 8.270 nan 0.000 0.491 494 N N 2.150 120.912 118.700 0.103 0.000 2.485 494 N HA 0.129 4.869 4.740 -0.000 0.000 0.243 494 N C -1.114 174.502 175.510 0.177 0.000 0.987 494 N CA -0.249 52.884 53.050 0.139 0.000 0.940 494 N CB 1.481 40.051 38.487 0.139 0.000 1.122 494 N HN 0.267 nan 8.380 nan 0.000 0.509 495 S N 2.425 118.179 115.700 0.090 0.000 2.558 495 S HA 0.122 4.592 4.470 -0.000 0.000 0.287 495 S C -0.260 174.418 174.600 0.128 0.000 1.321 495 S CA -0.472 57.729 58.200 0.001 0.000 1.048 495 S CB 0.388 63.538 63.200 -0.084 0.000 0.844 495 S HN 0.654 nan 8.310 nan 0.000 0.512 496 W N 0.885 122.160 121.300 -0.042 0.000 3.217 496 W HA 0.666 5.326 4.660 -0.000 0.000 0.323 496 W C -2.045 174.458 176.519 -0.028 0.000 1.216 496 W CA -1.388 55.939 57.345 -0.031 0.000 1.194 496 W CB 0.715 30.167 29.460 -0.014 0.000 1.397 496 W HN 0.383 nan 8.180 nan 0.000 0.537 497 I N 4.050 124.736 120.570 0.194 0.000 2.498 497 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 497 I C 0.201 176.435 176.117 0.196 0.000 1.032 497 I CA -1.560 59.785 61.300 0.074 0.000 1.073 497 I CB 2.017 40.017 38.000 -0.001 0.000 1.251 497 I HN 0.409 nan 8.210 nan 0.000 0.426 498 M N 6.462 126.173 119.600 0.185 0.000 2.342 498 M HA 0.384 4.864 4.480 -0.000 0.000 0.332 498 M C -2.342 174.001 176.300 0.073 0.000 1.166 498 M CA -1.663 53.739 55.300 0.171 0.000 1.086 498 M CB 0.727 33.452 32.600 0.209 0.000 1.541 498 M HN 0.117 nan 8.290 nan 0.000 0.462 499 P HA 0.187 nan 4.420 nan 0.000 0.260 499 P C -0.085 177.220 177.300 0.008 0.000 1.207 499 P CA 0.602 63.713 63.100 0.019 0.000 0.780 499 P CB 0.077 31.787 31.700 0.016 0.000 0.789 500 G N 1.693 110.485 108.800 -0.013 0.000 2.359 500 G HA2 0.290 4.250 3.960 -0.000 0.000 0.293 500 G HA3 0.290 4.250 3.960 -0.000 0.000 0.293 500 G C -0.659 174.213 174.900 -0.046 0.000 1.300 500 G CA -0.334 44.751 45.100 -0.026 0.000 0.888 500 G HN 0.545 nan 8.290 nan 0.000 0.541 501 T N -1.151 113.370 114.554 -0.054 0.000 2.828 501 T HA 0.491 4.841 4.350 -0.000 0.000 0.290 501 T C 1.855 176.520 174.700 -0.058 0.000 1.019 501 T CA 0.073 62.133 62.100 -0.067 0.000 1.031 501 T CB 0.819 69.645 68.868 -0.069 0.000 1.001 501 T HN 0.592 nan 8.240 nan 0.000 0.531 502 I N 0.485 121.024 120.570 -0.052 0.000 2.208 502 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 502 I C 2.818 178.939 176.117 0.006 0.000 1.097 502 I CA 1.607 62.894 61.300 -0.021 0.000 1.363 502 I CB -0.456 37.550 38.000 0.010 0.000 1.051 502 I HN 0.805 nan 8.210 nan 0.000 0.413 503 K N 1.177 121.577 120.400 -0.002 0.000 2.025 503 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 503 K C 2.006 178.518 176.600 -0.148 0.000 1.049 503 K CA 1.601 57.848 56.287 -0.067 0.000 0.933 503 K CB -0.003 32.407 32.500 -0.150 0.000 0.714 503 K HN 0.231 nan 8.250 nan 0.000 0.438 504 E N 0.231 120.365 120.200 -0.110 0.000 2.153 504 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 504 E C 1.712 178.276 176.600 -0.060 0.000 0.988 504 E CA 0.894 57.242 56.400 -0.087 0.000 0.811 504 E CB 0.041 29.707 29.700 -0.056 0.000 0.746 504 E HN 0.304 nan 8.360 nan 0.000 0.466 505 N N 0.019 118.685 118.700 -0.056 0.000 2.396 505 N HA -0.063 4.677 4.740 -0.000 0.000 0.180 505 N C 1.563 177.022 175.510 -0.085 0.000 1.028 505 N CA 0.819 53.831 53.050 -0.062 0.000 0.893 505 N CB 0.267 38.706 38.487 -0.081 0.000 0.967 505 N HN 0.233 nan 8.380 nan 0.000 0.440 506 I N 0.542 121.065 120.570 -0.078 0.000 2.899 506 I HA 0.067 4.237 4.170 -0.000 0.000 0.257 506 I C 1.360 177.363 176.117 -0.190 0.000 1.115 506 I CA 0.173 61.427 61.300 -0.078 0.000 1.451 506 I CB 0.163 38.183 38.000 0.034 0.000 1.251 506 I HN -0.046 nan 8.210 nan 0.000 0.456 510 V N 0.681 120.617 119.914 0.036 0.000 3.346 510 V HA 0.495 4.615 4.120 -0.000 0.000 0.309 510 V C 0.593 176.730 176.094 0.071 0.000 1.457 510 V CA 0.621 62.942 62.300 0.034 0.000 1.069 510 V CB 0.864 32.709 31.823 0.036 0.000 0.944 510 V HN 0.515 nan 8.190 nan 0.000 0.449 511 S N 0.881 116.653 115.700 0.120 0.000 2.601 511 S HA 0.565 5.035 4.470 -0.000 0.000 0.312 511 S C -1.151 173.601 174.600 0.254 0.000 1.107 511 S CA -0.364 57.942 58.200 0.177 0.000 1.129 511 S CB 0.503 63.818 63.200 0.190 0.000 0.982 511 S HN 0.397 nan 8.310 nan 0.000 0.469 512 Y N 3.988 124.326 120.300 0.063 0.000 2.313 512 Y HA 0.537 5.087 4.550 0.000 0.000 0.332 512 Y C -0.172 175.814 175.900 0.143 0.000 1.071 512 Y CA -0.610 57.516 58.100 0.043 0.000 1.169 512 Y CB 0.938 39.368 38.460 -0.050 0.000 1.192 512 Y HN 0.560 nan 8.280 nan 0.000 0.487 513 D N 5.891 126.078 120.400 -0.354 0.000 2.336 513 D HA 0.066 4.706 4.640 -0.000 0.000 0.248 513 D C 0.471 176.507 176.300 -0.441 0.000 1.326 513 D CA -0.161 53.675 54.000 -0.274 0.000 0.973 513 D CB 1.013 41.815 40.800 0.003 0.000 1.255 513 D HN 0.938 nan 8.370 nan 0.000 0.558 514 E N 2.934 122.726 120.200 -0.679 0.000 2.070 514 E HA -0.274 4.075 4.350 -0.000 0.000 0.197 514 E C 1.042 177.625 176.600 -0.028 0.000 1.004 514 E CA 1.154 57.346 56.400 -0.346 0.000 0.805 514 E CB 0.039 29.742 29.700 0.004 0.000 0.744 514 E HN 0.602 nan 8.360 nan 0.000 0.451 515 Y N 1.379 121.643 120.300 -0.060 0.000 2.097 515 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 515 Y C 2.581 178.487 175.900 0.010 0.000 1.152 515 Y CA 2.452 60.544 58.100 -0.014 0.000 1.136 515 Y CB -0.268 38.180 38.460 -0.019 0.000 0.975 515 Y HN -0.078 nan 8.280 nan 0.000 0.498 516 R N -1.181 119.364 120.500 0.075 0.000 2.075 516 R HA -0.237 4.103 4.340 -0.000 0.000 0.232 516 R C 2.299 178.686 176.300 0.144 0.000 1.126 516 R CA 1.774 57.906 56.100 0.053 0.000 0.963 516 R CB -0.930 29.395 30.300 0.041 0.000 0.858 516 R HN 0.524 nan 8.270 nan 0.000 0.435 517 Y N 1.407 121.790 120.300 0.139 0.000 2.145 517 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 517 Y C 2.195 178.091 175.900 -0.007 0.000 1.145 517 Y CA 1.566 59.734 58.100 0.113 0.000 1.148 517 Y CB -0.058 38.395 38.460 -0.012 0.000 0.981 517 Y HN -0.030 nan 8.280 nan 0.000 0.507 518 R N 0.199 120.605 120.500 -0.156 0.000 2.092 518 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 518 R C 2.556 178.685 176.300 -0.285 0.000 1.119 518 R CA 1.399 57.344 56.100 -0.259 0.000 0.970 518 R CB -1.427 28.787 30.300 -0.144 0.000 0.864 518 R HN 0.570 nan 8.270 nan 0.000 0.440 519 S N 0.196 115.693 115.700 -0.337 0.000 2.402 519 S HA -0.063 4.407 4.470 -0.000 0.000 0.229 519 S C 2.183 176.668 174.600 -0.192 0.000 1.021 519 S CA 1.128 59.142 58.200 -0.310 0.000 0.974 519 S CB -0.500 62.446 63.200 -0.424 0.000 0.800 519 S HN 0.017 nan 8.310 nan 0.000 0.484 520 V N 3.099 122.924 119.914 -0.149 0.000 2.379 520 V HA -0.066 4.054 4.120 -0.000 0.000 0.245 520 V C 2.511 178.516 176.094 -0.149 0.000 1.044 520 V CA 1.561 63.806 62.300 -0.091 0.000 1.036 520 V CB -0.869 30.983 31.823 0.050 0.000 0.664 520 V HN 0.744 nan 8.190 nan 0.000 0.453 521 I N -1.095 119.313 120.570 -0.270 0.000 2.361 521 I HA -0.206 3.963 4.170 -0.000 0.000 0.251 521 I C 2.375 178.394 176.117 -0.163 0.000 1.133 521 I CA 1.949 63.095 61.300 -0.258 0.000 1.413 521 I CB -0.452 37.317 38.000 -0.385 0.000 1.073 521 I HN 0.148 nan 8.210 nan 0.000 0.424 522 K N 1.491 121.796 120.400 -0.158 0.000 2.025 522 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 522 K C 2.247 178.794 176.600 -0.087 0.000 1.049 522 K CA 1.473 57.691 56.287 -0.114 0.000 0.933 522 K CB -0.217 32.212 32.500 -0.119 0.000 0.714 522 K HN 0.499 nan 8.250 nan 0.000 0.438 523 A N 0.372 123.137 122.820 -0.091 0.000 2.015 523 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 523 A C 1.978 179.538 177.584 -0.040 0.000 1.163 523 A CA 1.259 53.255 52.037 -0.068 0.000 0.646 523 A CB -0.460 18.494 19.000 -0.077 0.000 0.806 523 A HN 0.492 nan 8.150 nan 0.000 0.448 524 C N -0.198 119.077 119.300 -0.042 0.000 2.559 524 C HA 0.306 4.766 4.460 -0.000 0.000 0.300 524 C C 0.713 175.695 174.990 -0.014 0.000 1.288 524 C CA -0.270 58.741 59.018 -0.012 0.000 1.699 524 C CB -1.929 25.799 27.740 -0.020 0.000 1.819 524 C HN 0.689 nan 8.230 nan 0.000 0.600 525 Q N -0.333 119.450 119.800 -0.029 0.000 2.435 525 Q HA -0.221 4.119 4.340 -0.000 0.000 0.312 525 Q C 0.616 176.598 176.000 -0.030 0.000 1.333 525 Q CA 0.443 56.229 55.803 -0.028 0.000 0.883 525 Q CB -1.181 27.549 28.738 -0.013 0.000 1.170 525 Q HN 0.718 nan 8.270 nan 0.000 0.443 526 L N -0.771 120.423 121.223 -0.048 0.000 2.616 526 L HA -0.005 4.335 4.340 -0.000 0.000 0.229 526 L C 2.220 179.065 176.870 -0.043 0.000 1.110 526 L CA 0.584 55.398 54.840 -0.042 0.000 0.884 526 L CB 0.048 42.072 42.059 -0.058 0.000 1.115 526 L HN 0.384 nan 8.230 nan 0.000 0.481 527 E N 0.549 120.715 120.200 -0.057 0.000 2.106 527 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 527 E C 1.338 177.915 176.600 -0.039 0.000 0.984 527 E CA 1.134 57.504 56.400 -0.052 0.000 0.806 527 E CB -0.214 29.450 29.700 -0.060 0.000 0.750 527 E HN 0.475 nan 8.360 nan 0.000 0.458 528 E N 1.578 121.753 120.200 -0.041 0.000 2.204 528 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 528 E C 1.281 177.845 176.600 -0.061 0.000 0.990 528 E CA 1.072 57.443 56.400 -0.048 0.000 0.821 528 E CB -0.216 29.458 29.700 -0.043 0.000 0.750 528 E HN 0.439 nan 8.360 nan 0.000 0.477 529 D N 0.890 121.267 120.400 -0.039 0.000 2.162 529 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 529 D C 2.213 178.510 176.300 -0.005 0.000 0.964 529 D CA 0.417 54.400 54.000 -0.030 0.000 0.847 529 D CB 0.027 40.842 40.800 0.026 0.000 0.988 529 D HN 0.173 nan 8.370 nan 0.000 0.480 530 I N 1.685 122.284 120.570 0.049 0.000 2.546 530 I HA -0.203 3.967 4.170 -0.000 0.000 0.255 530 I C 2.423 178.584 176.117 0.074 0.000 1.163 530 I CA 0.634 62.011 61.300 0.128 0.000 1.457 530 I CB 0.033 38.085 38.000 0.087 0.000 1.092 530 I HN -0.042 nan 8.210 nan 0.000 0.434 531 S N 0.252 115.943 115.700 -0.015 0.000 2.447 531 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 531 S C 1.857 176.395 174.600 -0.104 0.000 1.006 531 S CA 0.632 58.809 58.200 -0.038 0.000 0.957 531 S CB -0.332 62.842 63.200 -0.044 0.000 0.773 531 S HN 0.388 nan 8.310 nan 0.000 0.507 532 K N 0.064 120.314 120.400 -0.251 0.000 2.362 532 K HA 0.120 4.440 4.320 -0.000 0.000 0.200 532 K C -0.603 175.699 176.600 -0.497 0.000 1.046 532 K CA 0.504 56.529 56.287 -0.437 0.000 0.952 532 K CB -0.098 32.008 32.500 -0.656 0.000 0.753 532 K HN 0.408 nan 8.250 nan 0.000 0.466 533 F N -0.782 119.164 119.950 -0.007 0.000 2.458 533 F HA 0.289 4.816 4.527 -0.000 0.000 0.330 533 F C 1.174 176.971 175.800 -0.005 0.000 1.082 533 F CA -0.951 57.045 58.000 -0.006 0.000 0.995 533 F CB 1.182 40.178 39.000 -0.007 0.000 1.170 533 F HN -0.210 nan 8.300 nan 0.000 0.478 534 A N 1.219 124.159 122.820 0.200 0.000 1.968 534 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 534 A C 1.767 179.402 177.584 0.086 0.000 1.169 534 A CA 1.254 53.353 52.037 0.103 0.000 0.638 534 A CB -0.563 18.482 19.000 0.075 0.000 0.812 534 A HN 0.744 nan 8.150 nan 0.000 0.446 535 E N -0.168 120.087 120.200 0.093 0.000 2.476 535 E HA 0.051 4.401 4.350 -0.000 0.000 0.191 535 E C 0.007 176.642 176.600 0.057 0.000 1.064 535 E CA 0.184 56.611 56.400 0.045 0.000 0.866 535 E CB -0.185 29.516 29.700 0.001 0.000 0.952 535 E HN 0.337 nan 8.360 nan 0.000 0.492 536 K N 1.263 121.738 120.400 0.125 0.000 1.987 536 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 536 K C 0.646 177.314 176.600 0.114 0.000 1.587 536 K CA 1.940 58.310 56.287 0.138 0.000 0.589 536 K CB -1.596 30.957 32.500 0.087 0.000 0.682 536 K HN 0.419 nan 8.250 nan 0.000 0.876 537 D N 1.624 122.084 120.400 0.100 0.000 2.358 537 D HA -0.063 4.577 4.640 -0.000 0.000 0.241 537 D C 0.616 176.927 176.300 0.019 0.000 1.094 537 D CA 0.437 54.489 54.000 0.087 0.000 0.907 537 D CB -0.365 40.538 40.800 0.172 0.000 0.893 537 D HN 0.236 nan 8.370 nan 0.000 0.528 538 N N 0.501 119.197 118.700 -0.006 0.000 2.230 538 N HA 0.133 4.873 4.740 -0.000 0.000 0.202 538 N C 0.432 175.900 175.510 -0.070 0.000 1.119 538 N CA -0.325 52.698 53.050 -0.045 0.000 0.851 538 N CB 1.024 39.484 38.487 -0.045 0.000 0.990 538 N HN 0.350 nan 8.380 nan 0.000 0.497 539 I N 1.576 122.084 120.570 -0.104 0.000 2.648 539 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 539 I C -0.027 175.982 176.117 -0.180 0.000 1.153 539 I CA -0.212 60.970 61.300 -0.198 0.000 1.426 539 I CB 0.724 38.459 38.000 -0.441 0.000 1.381 539 I HN -0.276 nan 8.210 nan 0.000 0.571 540 V N 8.014 127.835 119.914 -0.155 0.000 2.686 540 V HA 0.237 4.357 4.120 -0.000 0.000 0.295 540 V C 0.156 176.173 176.094 -0.128 0.000 1.055 540 V CA -0.370 61.861 62.300 -0.115 0.000 1.050 540 V CB 1.127 32.902 31.823 -0.081 0.000 0.984 540 V HN 0.474 nan 8.190 nan 0.000 0.482 541 L N 2.285 123.453 121.223 -0.091 0.000 2.303 541 L HA 0.963 5.303 4.340 -0.000 0.000 0.256 541 L C 0.542 177.386 176.870 -0.042 0.000 1.034 541 L CA 0.691 55.485 54.840 -0.077 0.000 0.832 541 L CB 1.394 43.409 42.059 -0.074 0.000 1.403 541 L HN 1.002 nan 8.230 nan 0.000 0.419 546 I N 0.417 120.921 120.570 -0.110 0.000 2.404 546 I HA 0.863 5.033 4.170 -0.000 0.000 0.293 546 I C 0.941 177.021 176.117 -0.061 0.000 0.992 546 I CA -0.400 60.839 61.300 -0.102 0.000 1.149 546 I CB 1.254 39.126 38.000 -0.214 0.000 1.315 546 I HN 1.324 nan 8.210 nan 0.000 0.446 547 T N 4.656 119.199 114.554 -0.019 0.000 2.834 547 T HA 0.618 4.968 4.350 -0.000 0.000 0.298 547 T C -0.260 174.445 174.700 0.009 0.000 0.966 547 T CA 0.001 62.097 62.100 -0.007 0.000 1.141 547 T CB -0.230 68.640 68.868 0.002 0.000 0.905 547 T HN 0.673 nan 8.240 nan 0.000 0.535 548 L N 3.901 125.118 121.223 -0.009 0.000 2.334 548 L HA 0.487 4.827 4.340 -0.000 0.000 0.275 548 L C 1.174 178.029 176.870 -0.025 0.000 1.036 548 L CA -1.120 53.718 54.840 -0.005 0.000 0.807 548 L CB 1.692 43.736 42.059 -0.026 0.000 1.231 548 L HN 0.948 nan 8.230 nan 0.000 0.438 549 S N 0.791 116.483 115.700 -0.015 0.000 2.596 549 S HA 0.137 4.607 4.470 -0.000 0.000 0.260 549 S C 1.244 175.780 174.600 -0.106 0.000 1.336 549 S CA -0.133 58.047 58.200 -0.033 0.000 0.993 549 S CB 1.175 64.377 63.200 0.004 0.000 0.923 549 S HN 0.795 nan 8.310 nan 0.000 0.567 550 G N 0.538 109.232 108.800 -0.177 0.000 2.418 550 G HA2 0.021 3.981 3.960 -0.000 0.000 0.217 550 G HA3 0.021 3.981 3.960 -0.000 0.000 0.217 550 G C 1.355 176.125 174.900 -0.218 0.000 1.158 550 G CA 0.544 45.351 45.100 -0.489 0.000 0.771 550 G HN 1.003 nan 8.290 nan 0.000 0.545 551 G N 0.083 108.886 108.800 0.004 0.000 2.422 551 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 551 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 551 G C 1.795 176.706 174.900 0.017 0.000 1.146 551 G CA 1.013 46.153 45.100 0.066 0.000 0.769 551 G HN 0.510 nan 8.290 nan 0.000 0.547 552 Q N -0.276 119.518 119.800 -0.010 0.000 2.079 552 Q HA 0.013 4.353 4.340 -0.000 0.000 0.200 552 Q C 2.809 178.782 176.000 -0.045 0.000 0.974 552 Q CA 0.798 56.594 55.803 -0.013 0.000 0.840 552 Q CB -0.091 28.649 28.738 0.004 0.000 0.898 552 Q HN 0.372 nan 8.270 nan 0.000 0.430 553 R N 0.205 120.654 120.500 -0.084 0.000 2.096 553 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 553 R C 2.237 178.463 176.300 -0.123 0.000 1.127 553 R CA 1.142 57.172 56.100 -0.118 0.000 0.968 553 R CB -0.277 29.933 30.300 -0.150 0.000 0.861 553 R HN 0.197 nan 8.270 nan 0.000 0.440 554 A N 1.059 123.828 122.820 -0.085 0.000 1.898 554 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 554 A C 2.041 179.596 177.584 -0.048 0.000 1.181 554 A CA 1.132 53.141 52.037 -0.047 0.000 0.620 554 A CB -0.294 18.736 19.000 0.049 0.000 0.819 554 A HN 0.195 nan 8.150 nan 0.000 0.442 555 R N -0.697 119.792 120.500 -0.019 0.000 2.092 555 R HA -0.005 4.335 4.340 -0.000 0.000 0.231 555 R C 1.939 178.208 176.300 -0.052 0.000 1.119 555 R CA 1.476 57.569 56.100 -0.010 0.000 0.970 555 R CB -0.444 29.864 30.300 0.013 0.000 0.864 555 R HN 0.562 nan 8.270 nan 0.000 0.440 556 I N 0.140 120.662 120.570 -0.080 0.000 2.252 556 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 556 I C 2.185 178.191 176.117 -0.185 0.000 1.102 556 I CA 1.147 62.379 61.300 -0.112 0.000 1.385 556 I CB -0.134 37.798 38.000 -0.115 0.000 1.064 556 I HN 0.053 nan 8.210 nan 0.000 0.414 557 S N 0.639 116.190 115.700 -0.247 0.000 2.382 557 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 557 S C 1.890 176.347 174.600 -0.237 0.000 1.027 557 S CA 1.234 59.215 58.200 -0.363 0.000 0.991 557 S CB -0.327 62.638 63.200 -0.392 0.000 0.823 557 S HN 0.317 nan 8.310 nan 0.000 0.469 558 L N 1.952 123.081 121.223 -0.157 0.000 2.027 558 L HA 0.043 4.383 4.340 -0.000 0.000 0.206 558 L C 2.330 179.166 176.870 -0.056 0.000 1.074 558 L CA 1.962 56.736 54.840 -0.110 0.000 0.745 558 L CB -1.100 40.906 42.059 -0.087 0.000 0.898 558 L HN 0.222 nan 8.230 nan 0.000 0.433 559 A N -0.124 122.668 122.820 -0.047 0.000 1.883 559 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 559 A C 2.560 180.174 177.584 0.052 0.000 1.186 559 A CA 2.048 54.083 52.037 -0.002 0.000 0.624 559 A CB -0.776 18.209 19.000 -0.025 0.000 0.822 559 A HN 0.555 nan 8.150 nan 0.000 0.444 560 R N -0.394 120.097 120.500 -0.015 0.000 2.083 560 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 560 R C 2.304 178.672 176.300 0.113 0.000 1.137 560 R CA 1.696 57.807 56.100 0.019 0.000 0.951 560 R CB -0.470 29.745 30.300 -0.142 0.000 0.851 560 R HN 0.442 nan 8.270 nan 0.000 0.434 561 A N 0.076 122.932 122.820 0.060 0.000 1.902 561 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 561 A C 2.221 179.959 177.584 0.256 0.000 1.181 561 A CA 1.596 53.713 52.037 0.134 0.000 0.623 561 A CB -0.335 18.698 19.000 0.055 0.000 0.818 561 A HN 0.261 nan 8.150 nan 0.000 0.443 562 V N -1.778 118.232 119.914 0.161 0.000 2.649 562 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 562 V C 2.241 178.424 176.094 0.148 0.000 1.054 562 V CA 1.562 63.912 62.300 0.083 0.000 1.073 562 V CB -0.879 30.922 31.823 -0.036 0.000 0.699 562 V HN 0.708 nan 8.190 nan 0.000 0.463 563 Y N 1.769 122.124 120.300 0.092 0.000 2.200 563 Y HA -0.049 4.501 4.550 0.000 0.000 0.290 563 Y C 1.572 177.563 175.900 0.153 0.000 1.137 563 Y CA 1.108 59.273 58.100 0.108 0.000 1.163 563 Y CB -0.046 38.485 38.460 0.118 0.000 0.988 563 Y HN 0.102 nan 8.280 nan 0.000 0.518 564 K N 2.234 122.760 120.400 0.210 0.000 2.491 564 K HA -0.145 4.175 4.320 -0.000 0.000 0.279 564 K C -0.649 175.988 176.600 0.062 0.000 1.026 564 K CA 0.370 56.727 56.287 0.116 0.000 1.070 564 K CB 0.019 32.614 32.500 0.157 0.000 0.887 564 K HN 0.172 nan 8.250 nan 0.000 0.481 565 D N 3.482 123.856 120.400 -0.042 0.000 2.348 565 D HA 0.208 4.848 4.640 -0.000 0.000 0.259 565 D C -1.071 175.212 176.300 -0.029 0.000 1.296 565 D CA 0.104 54.098 54.000 -0.010 0.000 0.931 565 D CB 0.358 41.129 40.800 -0.049 0.000 1.067 565 D HN 0.548 nan 8.370 nan 0.000 0.503 566 A N 3.364 126.135 122.820 -0.083 0.000 2.530 566 A HA 0.494 4.814 4.320 -0.000 0.000 0.288 566 A C 0.270 177.732 177.584 -0.203 0.000 1.172 566 A CA -0.651 51.224 52.037 -0.269 0.000 0.733 566 A CB 1.325 19.950 19.000 -0.626 0.000 1.320 566 A HN 0.442 nan 8.150 nan 0.000 0.419 567 D N -0.985 119.310 120.400 -0.175 0.000 2.392 567 D HA 0.207 4.847 4.640 -0.000 0.000 0.206 567 D C -0.564 175.714 176.300 -0.036 0.000 1.046 567 D CA 0.713 54.687 54.000 -0.044 0.000 0.865 567 D CB 0.905 41.703 40.800 -0.002 0.000 0.969 567 D HN 0.218 nan 8.370 nan 0.000 0.509 568 L N 0.481 121.597 121.223 -0.180 0.000 2.464 568 L HA 0.343 4.683 4.340 -0.000 0.000 0.266 568 L C -2.049 174.678 176.870 -0.239 0.000 0.965 568 L CA -0.841 53.952 54.840 -0.079 0.000 0.833 568 L CB 1.786 43.818 42.059 -0.045 0.000 1.296 568 L HN -0.231 nan 8.230 nan 0.000 0.405 569 Y N 5.394 125.723 120.300 0.048 0.000 2.328 569 Y HA 0.639 5.189 4.550 -0.000 0.000 0.337 569 Y C -0.530 175.414 175.900 0.073 0.000 0.966 569 Y CA -0.623 57.512 58.100 0.059 0.000 1.136 569 Y CB 1.616 40.098 38.460 0.038 0.000 1.170 569 Y HN 0.381 nan 8.280 nan 0.000 0.470 570 L N 5.579 126.940 121.223 0.229 0.000 2.294 570 L HA 0.422 4.762 4.340 -0.000 0.000 0.283 570 L C -1.267 175.737 176.870 0.223 0.000 1.015 570 L CA -0.754 54.231 54.840 0.243 0.000 0.831 570 L CB 0.866 43.111 42.059 0.311 0.000 1.217 570 L HN 0.402 nan 8.230 nan 0.000 0.420 571 L N 3.353 124.647 121.223 0.120 0.000 2.324 571 L HA 0.356 4.696 4.340 -0.000 0.000 0.274 571 L C -0.161 176.706 176.870 -0.006 0.000 1.012 571 L CA -0.112 54.724 54.840 -0.008 0.000 0.859 571 L CB 1.046 43.078 42.059 -0.045 0.000 1.224 571 L HN 0.413 nan 8.230 nan 0.000 0.429 572 D N 2.435 122.819 120.400 -0.028 0.000 2.441 572 D HA 0.163 4.803 4.640 -0.000 0.000 0.221 572 D C 0.025 176.306 176.300 -0.032 0.000 1.156 572 D CA 0.136 54.159 54.000 0.037 0.000 0.896 572 D CB 0.520 41.406 40.800 0.143 0.000 1.028 572 D HN 0.516 nan 8.370 nan 0.000 0.509 573 S N 3.934 119.617 115.700 -0.028 0.000 3.356 573 S HA -0.131 4.339 4.470 -0.000 0.000 0.376 573 S C -1.635 172.891 174.600 -0.124 0.000 0.924 573 S CA 0.066 58.247 58.200 -0.031 0.000 1.316 573 S CB -0.806 62.418 63.200 0.040 0.000 0.922 573 S HN 0.574 nan 8.310 nan 0.000 0.553 574 P HA 0.170 nan 4.420 nan 0.000 0.249 574 P C 0.235 177.330 177.300 -0.341 0.000 1.229 574 P CA 0.334 63.183 63.100 -0.418 0.000 0.788 574 P CB -0.114 31.225 31.700 -0.601 0.000 1.072 575 F N 0.365 120.354 119.950 0.066 0.000 2.750 575 F HA 0.394 4.921 4.527 -0.000 0.000 0.297 575 F C 1.671 177.518 175.800 0.078 0.000 1.138 575 F CA -1.140 56.905 58.000 0.074 0.000 1.346 575 F CB -0.534 38.520 39.000 0.090 0.000 0.965 575 F HN -0.162 nan 8.300 nan 0.000 0.514 576 G N -1.647 107.285 108.800 0.219 0.000 2.491 576 G HA2 0.160 4.120 3.960 -0.000 0.000 0.242 576 G HA3 0.160 4.120 3.960 -0.000 0.000 0.242 576 G C -0.151 174.957 174.900 0.347 0.000 1.266 576 G CA -0.088 45.139 45.100 0.211 0.000 0.844 576 G HN 0.483 nan 8.290 nan 0.000 0.571 577 Y N -2.198 118.134 120.300 0.053 0.000 4.538 577 Y HA -0.172 4.378 4.550 -0.000 0.000 0.225 577 Y C 0.613 176.539 175.900 0.044 0.000 1.074 577 Y CA -0.012 58.111 58.100 0.040 0.000 1.942 577 Y CB -2.044 36.434 38.460 0.031 0.000 1.618 577 Y HN 0.356 nan 8.280 nan 0.000 0.642 578 L N 2.462 123.792 121.223 0.177 0.000 2.307 578 L HA 0.307 4.647 4.340 -0.000 0.000 0.282 578 L C 0.623 177.531 176.870 0.063 0.000 1.051 578 L CA -1.099 53.817 54.840 0.126 0.000 0.804 578 L CB 0.564 42.718 42.059 0.158 0.000 1.197 578 L HN 0.178 nan 8.230 nan 0.000 0.431 579 D N 2.185 122.609 120.400 0.039 0.000 2.368 579 D HA -0.016 4.624 4.640 -0.000 0.000 0.240 579 D C 1.148 177.438 176.300 -0.015 0.000 1.169 579 D CA -0.442 53.563 54.000 0.008 0.000 0.906 579 D CB 1.296 42.099 40.800 0.005 0.000 1.187 579 D HN 0.215 nan 8.370 nan 0.000 0.435 580 V N 1.052 120.947 119.914 -0.032 0.000 2.380 580 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 580 V C 2.280 178.339 176.094 -0.058 0.000 1.063 580 V CA 1.403 63.669 62.300 -0.056 0.000 1.055 580 V CB -0.582 31.203 31.823 -0.062 0.000 0.657 580 V HN 0.472 nan 8.190 nan 0.000 0.455 581 L N 0.319 121.517 121.223 -0.041 0.000 2.068 581 L HA -0.089 4.251 4.340 -0.000 0.000 0.204 581 L C 2.810 179.657 176.870 -0.039 0.000 1.076 581 L CA 2.626 57.443 54.840 -0.038 0.000 0.753 581 L CB -0.832 41.210 42.059 -0.028 0.000 0.910 581 L HN 0.592 nan 8.230 nan 0.000 0.439 582 T N -3.717 110.820 114.554 -0.029 0.000 2.951 582 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 582 T C 1.710 176.378 174.700 -0.052 0.000 1.073 582 T CA 1.204 63.290 62.100 -0.024 0.000 1.134 582 T CB -0.403 68.467 68.868 0.002 0.000 0.884 582 T HN 0.491 nan 8.240 nan 0.000 0.479 583 E N 1.383 121.526 120.200 -0.095 0.000 2.106 583 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 583 E C 2.321 178.735 176.600 -0.311 0.000 0.984 583 E CA 0.855 57.090 56.400 -0.275 0.000 0.806 583 E CB -0.138 29.416 29.700 -0.244 0.000 0.750 583 E HN 0.576 nan 8.360 nan 0.000 0.458 584 K N 0.796 121.117 120.400 -0.131 0.000 2.002 584 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 584 K C 1.917 178.511 176.600 -0.010 0.000 1.048 584 K CA 1.712 57.981 56.287 -0.030 0.000 0.930 584 K CB -0.079 32.408 32.500 -0.022 0.000 0.714 584 K HN 0.136 nan 8.250 nan 0.000 0.438 585 E N 0.395 120.572 120.200 -0.037 0.000 2.085 585 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 585 E C 2.090 178.667 176.600 -0.038 0.000 0.994 585 E CA 1.580 57.961 56.400 -0.032 0.000 0.801 585 E CB -0.081 29.602 29.700 -0.030 0.000 0.743 585 E HN 0.389 nan 8.360 nan 0.000 0.453 586 I N 0.013 120.558 120.570 -0.042 0.000 2.406 586 I HA -0.169 4.001 4.170 -0.000 0.000 0.249 586 I C 2.145 178.278 176.117 0.027 0.000 1.122 586 I CA 0.319 61.626 61.300 0.011 0.000 1.431 586 I CB -0.108 37.955 38.000 0.104 0.000 1.087 586 I HN 0.070 nan 8.210 nan 0.000 0.424 587 F N 2.223 122.015 119.950 -0.263 0.000 2.126 587 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 587 F C 2.307 178.031 175.800 -0.126 0.000 1.096 587 F CA 1.810 59.665 58.000 -0.242 0.000 1.255 587 F CB -0.214 38.460 39.000 -0.543 0.000 0.997 587 F HN 0.046 nan 8.300 nan 0.000 0.479 588 E N -0.221 119.848 120.200 -0.218 0.000 2.028 588 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 588 E C 2.412 178.883 176.600 -0.214 0.000 0.988 588 E CA 1.690 57.938 56.400 -0.254 0.000 0.799 588 E CB -0.314 29.327 29.700 -0.098 0.000 0.755 588 E HN 0.506 nan 8.360 nan 0.000 0.447 589 S N 0.005 115.626 115.700 -0.131 0.000 2.387 589 S HA -0.114 4.356 4.470 -0.000 0.000 0.226 589 S C 2.242 176.777 174.600 -0.108 0.000 1.026 589 S CA 0.819 58.958 58.200 -0.102 0.000 0.972 589 S CB -0.291 62.868 63.200 -0.068 0.000 0.814 589 S HN 0.383 nan 8.310 nan 0.000 0.477 590 C N 0.722 119.965 119.300 -0.095 0.000 2.684 590 C HA 0.304 4.764 4.460 -0.000 0.000 0.283 590 C C 2.625 177.537 174.990 -0.130 0.000 1.346 590 C CA 0.543 59.513 59.018 -0.080 0.000 1.707 590 C CB -0.962 26.776 27.740 -0.003 0.000 2.137 590 C HN 0.433 nan 8.230 nan 0.000 0.544 591 V N 0.576 120.401 119.914 -0.149 0.000 2.379 591 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 591 V C 2.488 178.399 176.094 -0.305 0.000 1.044 591 V CA 2.352 64.534 62.300 -0.197 0.000 1.036 591 V CB -0.823 30.940 31.823 -0.100 0.000 0.664 591 V HN 0.771 nan 8.190 nan 0.000 0.453 592 C N -1.315 117.713 119.300 -0.453 0.000 2.512 592 C HA 0.096 4.556 4.460 -0.000 0.000 0.276 592 C C 2.567 177.427 174.990 -0.216 0.000 1.368 592 C CA 0.176 58.969 59.018 -0.375 0.000 1.755 592 C CB -0.457 26.984 27.740 -0.498 0.000 2.008 592 C HN 0.438 nan 8.230 nan 0.000 0.511 593 K N 0.402 120.690 120.400 -0.187 0.000 2.230 593 K HA 0.178 4.498 4.320 -0.000 0.000 0.219 593 K C 1.797 178.335 176.600 -0.103 0.000 1.033 593 K CA 0.308 56.522 56.287 -0.122 0.000 0.937 593 K CB -1.217 31.221 32.500 -0.103 0.000 1.018 593 K HN 0.196 nan 8.250 nan 0.000 0.463 594 L N 1.633 122.792 121.223 -0.106 0.000 2.051 594 L HA -0.097 4.243 4.340 -0.000 0.000 0.214 594 L C 1.837 178.636 176.870 -0.118 0.000 1.076 594 L CA 1.835 56.616 54.840 -0.098 0.000 0.758 594 L CB -0.275 41.721 42.059 -0.106 0.000 0.890 594 L HN 0.216 nan 8.230 nan 0.000 0.433 595 M N -1.665 117.843 119.600 -0.152 0.000 2.475 595 M HA 0.210 4.690 4.480 -0.000 0.000 0.261 595 M C 1.765 177.992 176.300 -0.121 0.000 1.177 595 M CA 0.402 55.592 55.300 -0.183 0.000 0.979 595 M CB 0.064 32.513 32.600 -0.252 0.000 1.482 595 M HN 0.283 nan 8.290 nan 0.000 0.484 596 A N 1.441 124.203 122.820 -0.096 0.000 2.032 596 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 596 A C 1.350 178.913 177.584 -0.035 0.000 1.165 596 A CA 1.804 53.799 52.037 -0.070 0.000 0.645 596 A CB -0.627 18.336 19.000 -0.061 0.000 0.807 596 A HN 0.651 nan 8.150 nan 0.000 0.453 597 N N -0.868 117.816 118.700 -0.026 0.000 2.235 597 N HA 0.119 4.859 4.740 -0.000 0.000 0.231 597 N C -0.670 174.855 175.510 0.025 0.000 1.177 597 N CA -0.151 52.900 53.050 0.003 0.000 0.874 597 N CB 0.691 39.181 38.487 0.005 0.000 1.097 597 N HN 0.146 nan 8.380 nan 0.000 0.518 598 K N 0.720 121.131 120.400 0.019 0.000 2.123 598 K HA 0.330 4.650 4.320 -0.000 0.000 0.259 598 K C -0.149 176.519 176.600 0.113 0.000 0.960 598 K CA -0.365 55.973 56.287 0.084 0.000 0.872 598 K CB 1.169 33.694 32.500 0.042 0.000 1.079 598 K HN -0.094 nan 8.250 nan 0.000 0.440 599 T N 4.063 118.715 114.554 0.163 0.000 2.799 599 T HA 0.194 4.544 4.350 -0.000 0.000 0.296 599 T C 0.353 175.170 174.700 0.194 0.000 0.947 599 T CA -0.312 61.878 62.100 0.149 0.000 1.141 599 T CB 0.043 68.989 68.868 0.130 0.000 0.891 599 T HN 0.462 nan 8.240 nan 0.000 0.533 600 R N 2.600 123.186 120.500 0.144 0.000 2.651 600 R HA 0.613 4.953 4.340 -0.000 0.000 0.278 600 R C -1.675 174.688 176.300 0.104 0.000 1.010 600 R CA -0.935 55.257 56.100 0.152 0.000 0.896 600 R CB 1.347 31.720 30.300 0.122 0.000 1.211 600 R HN 0.467 nan 8.270 nan 0.000 0.456 601 I N 3.320 123.950 120.570 0.101 0.000 2.378 601 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 601 I C -0.834 175.331 176.117 0.080 0.000 0.992 601 I CA -1.185 60.151 61.300 0.060 0.000 1.154 601 I CB 1.879 39.891 38.000 0.021 0.000 1.315 601 I HN 0.475 nan 8.210 nan 0.000 0.448 602 L N 8.118 129.389 121.223 0.079 0.000 2.356 602 L HA 0.566 4.906 4.340 -0.000 0.000 0.277 602 L C -0.840 176.083 176.870 0.088 0.000 0.996 602 L CA -0.427 54.466 54.840 0.089 0.000 0.822 602 L CB 1.752 43.893 42.059 0.137 0.000 1.256 602 L HN 0.286 nan 8.230 nan 0.000 0.413 603 V N 4.544 124.505 119.914 0.078 0.000 2.432 603 V HA 0.686 4.806 4.120 -0.000 0.000 0.275 603 V C 0.286 176.444 176.094 0.107 0.000 1.043 603 V CA -0.063 62.290 62.300 0.087 0.000 0.925 603 V CB 1.154 33.029 31.823 0.088 0.000 0.985 603 V HN 0.917 nan 8.190 nan 0.000 0.466 604 T N 2.293 116.919 114.554 0.119 0.000 2.821 604 T HA 0.423 4.773 4.350 -0.000 0.000 0.306 604 T C 0.117 174.868 174.700 0.085 0.000 1.313 604 T CA 0.165 62.353 62.100 0.147 0.000 1.012 604 T CB 1.937 70.962 68.868 0.261 0.000 1.298 604 T HN 0.711 nan 8.240 nan 0.000 0.502 605 S N 1.028 116.759 115.700 0.051 0.000 2.855 605 S HA 0.453 4.923 4.470 -0.000 0.000 0.249 605 S C -0.160 174.454 174.600 0.024 0.000 1.033 605 S CA -0.614 57.620 58.200 0.056 0.000 1.038 605 S CB 0.124 63.365 63.200 0.070 0.000 0.960 605 S HN 0.421 nan 8.310 nan 0.000 0.548 606 K N 1.448 121.752 120.400 -0.159 0.000 2.206 606 K HA 0.541 4.861 4.320 -0.000 0.000 0.264 606 K C 0.875 177.285 176.600 -0.316 0.000 0.967 606 K CA -0.717 55.362 56.287 -0.345 0.000 0.844 606 K CB 0.817 32.732 32.500 -0.975 0.000 1.099 606 K HN -0.012 nan 8.250 nan 0.000 0.441 607 M N 1.151 120.619 119.600 -0.220 0.000 2.447 607 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 607 M C 1.426 177.489 176.300 -0.396 0.000 1.095 607 M CA 1.015 56.118 55.300 -0.328 0.000 1.125 607 M CB -0.234 32.204 32.600 -0.270 0.000 1.389 607 M HN 0.764 nan 8.290 nan 0.000 0.459 608 E N 0.396 120.409 120.200 -0.311 0.000 2.153 608 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 608 E C 1.590 178.115 176.600 -0.126 0.000 0.988 608 E CA 1.262 57.541 56.400 -0.202 0.000 0.811 608 E CB -0.041 29.570 29.700 -0.147 0.000 0.746 608 E HN 0.643 nan 8.360 nan 0.000 0.466 609 H N 0.030 118.837 119.070 -0.437 0.000 2.333 609 H HA -0.025 4.531 4.556 -0.000 0.000 0.302 609 H C 2.415 177.643 175.328 -0.167 0.000 1.075 609 H CA 0.975 56.704 56.048 -0.531 0.000 1.348 609 H CB 0.106 29.451 29.762 -0.694 0.000 1.393 609 H HN 0.145 nan 8.280 nan 0.000 0.509 610 L N 0.860 122.004 121.223 -0.132 0.000 2.191 610 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 610 L C 2.497 179.211 176.870 -0.261 0.000 1.103 610 L CA 1.022 55.759 54.840 -0.172 0.000 0.769 610 L CB -0.270 41.628 42.059 -0.269 0.000 0.908 610 L HN 0.211 nan 8.230 nan 0.000 0.438 611 K N 0.285 120.416 120.400 -0.448 0.000 2.155 611 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 611 K C 1.682 178.292 176.600 0.016 0.000 1.052 611 K CA 0.891 57.012 56.287 -0.276 0.000 0.948 611 K CB 0.287 32.620 32.500 -0.278 0.000 0.728 611 K HN 0.072 nan 8.250 nan 0.000 0.448 612 K N 0.024 120.474 120.400 0.083 0.000 2.393 612 K HA 0.169 4.489 4.320 -0.000 0.000 0.193 612 K C 0.263 176.953 176.600 0.150 0.000 1.026 612 K CA 0.090 56.469 56.287 0.154 0.000 1.064 612 K CB 0.597 33.256 32.500 0.266 0.000 0.833 612 K HN 0.112 nan 8.250 nan 0.000 0.521 613 A N 1.547 124.458 122.820 0.151 0.000 2.351 613 A HA 0.118 4.438 4.320 -0.000 0.000 0.257 613 A C 0.689 178.344 177.584 0.118 0.000 1.087 613 A CA -0.254 51.867 52.037 0.139 0.000 0.798 613 A CB 0.387 19.471 19.000 0.140 0.000 1.033 613 A HN 0.091 nan 8.150 nan 0.000 0.488 614 D N 0.307 120.770 120.400 0.104 0.000 2.149 614 D HA -0.001 4.639 4.640 -0.000 0.000 0.201 614 D C 0.172 176.533 176.300 0.101 0.000 0.972 614 D CA 1.268 55.325 54.000 0.095 0.000 0.835 614 D CB 0.239 41.090 40.800 0.085 0.000 0.966 614 D HN 0.321 nan 8.370 nan 0.000 0.476 615 K N 0.317 120.786 120.400 0.116 0.000 2.482 615 K HA 0.531 4.851 4.320 -0.000 0.000 0.257 615 K C -0.285 176.409 176.600 0.156 0.000 0.969 615 K CA -0.718 55.641 56.287 0.119 0.000 0.842 615 K CB 2.990 35.593 32.500 0.171 0.000 1.359 615 K HN 0.023 nan 8.250 nan 0.000 0.441 616 I N -1.132 119.558 120.570 0.200 0.000 2.647 616 I HA 0.575 4.745 4.170 -0.000 0.000 0.295 616 I C -1.279 175.025 176.117 0.313 0.000 1.078 616 I CA -1.300 60.151 61.300 0.252 0.000 1.048 616 I CB 2.021 40.207 38.000 0.310 0.000 1.239 616 I HN 0.315 nan 8.210 nan 0.000 0.421 617 L N 6.807 128.177 121.223 0.245 0.000 2.349 617 L HA 0.632 4.972 4.340 -0.000 0.000 0.278 617 L C -1.263 175.750 176.870 0.239 0.000 0.996 617 L CA -0.338 54.652 54.840 0.250 0.000 0.825 617 L CB 1.510 43.622 42.059 0.088 0.000 1.243 617 L HN 0.601 nan 8.230 nan 0.000 0.412 618 I N 6.450 127.208 120.570 0.313 0.000 2.354 618 I HA 0.362 4.532 4.170 -0.000 0.000 0.286 618 I C -0.567 175.731 176.117 0.302 0.000 1.007 618 I CA -0.372 61.096 61.300 0.281 0.000 1.167 618 I CB 1.181 39.358 38.000 0.296 0.000 1.320 618 I HN 0.474 nan 8.210 nan 0.000 0.458 619 L N 5.738 127.106 121.223 0.242 0.000 2.352 619 L HA 0.583 4.923 4.340 -0.000 0.000 0.269 619 L C -0.664 176.378 176.870 0.288 0.000 1.034 619 L CA -0.792 54.207 54.840 0.265 0.000 0.806 619 L CB 1.557 43.723 42.059 0.178 0.000 1.244 619 L HN 0.570 nan 8.230 nan 0.000 0.447 620 H N 0.758 119.957 119.070 0.215 0.000 3.163 620 H HA 0.139 4.695 4.556 0.000 0.000 0.322 620 H C -0.894 174.551 175.328 0.195 0.000 1.047 620 H CA -0.518 55.589 56.048 0.099 0.000 1.418 620 H CB 0.902 30.545 29.762 -0.198 0.000 2.016 620 H HN 0.692 nan 8.280 nan 0.000 0.454 621 E N 3.598 123.624 120.200 -0.290 0.000 2.440 621 E HA -0.274 4.076 4.350 -0.000 0.000 0.246 621 E C 0.968 177.591 176.600 0.039 0.000 1.165 621 E CA 1.127 57.442 56.400 -0.142 0.000 0.726 621 E CB -1.351 28.255 29.700 -0.156 0.000 1.271 621 E HN 1.209 nan 8.360 nan 0.000 0.397 622 G N -1.325 107.513 108.800 0.063 0.000 2.195 622 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 622 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 622 G C 0.271 175.218 174.900 0.079 0.000 0.984 622 G CA 0.217 45.350 45.100 0.055 0.000 0.633 622 G HN 0.357 nan 8.290 nan 0.000 0.525 623 S N -0.384 115.414 115.700 0.164 0.000 2.549 623 S HA 0.684 5.154 4.470 -0.000 0.000 0.297 623 S C 0.279 175.003 174.600 0.208 0.000 1.115 623 S CA 0.386 58.668 58.200 0.137 0.000 1.059 623 S CB 1.742 64.992 63.200 0.083 0.000 1.046 623 S HN 0.977 nan 8.310 nan 0.000 0.506 624 S N 1.836 117.599 115.700 0.106 0.000 2.455 624 S HA 0.249 4.719 4.470 -0.000 0.000 0.278 624 S C -0.006 174.652 174.600 0.095 0.000 1.216 624 S CA -0.139 58.149 58.200 0.148 0.000 1.055 624 S CB -0.091 63.167 63.200 0.097 0.000 0.939 624 S HN 0.681 nan 8.310 nan 0.000 0.494 625 Y N 4.069 124.487 120.300 0.196 0.000 2.479 625 Y HA 0.389 4.939 4.550 -0.000 0.000 0.283 625 Y C 0.259 176.344 175.900 0.308 0.000 1.109 625 Y CA 0.138 58.373 58.100 0.224 0.000 1.239 625 Y CB 0.462 39.052 38.460 0.216 0.000 1.108 625 Y HN 0.749 nan 8.280 nan 0.000 0.548 626 F N -0.249 119.869 119.950 0.279 0.000 2.581 626 F HA 0.427 4.954 4.527 -0.000 0.000 0.311 626 F C -1.788 174.169 175.800 0.260 0.000 1.113 626 F CA -1.684 56.446 58.000 0.216 0.000 0.935 626 F CB 1.301 40.411 39.000 0.184 0.000 1.232 626 F HN -0.200 nan 8.300 nan 0.000 0.445 627 Y N 5.064 125.008 120.300 -0.593 0.000 2.373 627 Y HA 0.791 5.341 4.550 0.000 0.000 0.336 627 Y C -0.439 174.940 175.900 -0.868 0.000 0.979 627 Y CA -0.354 57.475 58.100 -0.451 0.000 1.080 627 Y CB 1.617 39.990 38.460 -0.145 0.000 1.190 627 Y HN 0.955 nan 8.280 nan 0.000 0.446 628 G N 2.501 110.642 108.800 -1.099 0.000 2.398 628 G HA2 0.330 4.290 3.960 -0.000 0.000 0.251 628 G HA3 0.330 4.290 3.960 -0.000 0.000 0.251 628 G C -0.971 173.907 174.900 -0.036 0.000 1.277 628 G CA -0.287 44.365 45.100 -0.747 0.000 0.927 628 G HN 0.949 nan 8.290 nan 0.000 0.477 629 T N -1.873 112.781 114.554 0.167 0.000 2.912 629 T HA 0.571 4.921 4.350 -0.000 0.000 0.280 629 T C 0.938 175.836 174.700 0.329 0.000 0.989 629 T CA 0.077 62.312 62.100 0.224 0.000 0.995 629 T CB 1.711 70.654 68.868 0.127 0.000 1.077 629 T HN 0.831 nan 8.240 nan 0.000 0.531 630 F N 0.995 121.002 119.950 0.095 0.000 2.206 630 F HA 0.050 4.577 4.527 0.000 0.000 0.298 630 F C 2.603 178.390 175.800 -0.022 0.000 1.090 630 F CA 1.226 59.229 58.000 0.004 0.000 1.323 630 F CB -0.847 38.153 39.000 -0.001 0.000 1.028 630 F HN 0.634 nan 8.300 nan 0.000 0.492 631 S N 0.343 116.051 115.700 0.013 0.000 2.359 631 S HA -0.280 4.190 4.470 -0.000 0.000 0.222 631 S C 1.901 176.433 174.600 -0.114 0.000 1.038 631 S CA 1.881 60.039 58.200 -0.069 0.000 1.051 631 S CB -0.506 62.704 63.200 0.017 0.000 0.944 631 S HN 0.501 nan 8.310 nan 0.000 0.433 632 E N 0.542 120.744 120.200 0.003 0.000 2.097 632 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 632 E C 2.109 178.674 176.600 -0.058 0.000 1.000 632 E CA 0.895 57.339 56.400 0.074 0.000 0.804 632 E CB -0.233 29.638 29.700 0.286 0.000 0.740 632 E HN 0.376 nan 8.360 nan 0.000 0.454 633 L N 0.717 121.726 121.223 -0.356 0.000 2.027 633 L HA -0.220 4.120 4.340 -0.000 0.000 0.206 633 L C 2.440 178.981 176.870 -0.548 0.000 1.074 633 L CA 1.407 55.773 54.840 -0.790 0.000 0.745 633 L CB -0.197 41.211 42.059 -1.086 0.000 0.898 633 L HN 0.219 nan 8.230 nan 0.000 0.433 634 Q N -0.606 118.801 119.800 -0.655 0.000 2.170 634 Q HA -0.200 4.140 4.340 -0.000 0.000 0.203 634 Q C 1.868 177.713 176.000 -0.258 0.000 0.976 634 Q CA 1.346 56.855 55.803 -0.489 0.000 0.858 634 Q CB -0.031 28.366 28.738 -0.568 0.000 0.907 634 Q HN 0.597 nan 8.270 nan 0.000 0.433 635 N N -0.152 118.427 118.700 -0.202 0.000 2.250 635 N HA -0.114 4.626 4.740 -0.000 0.000 0.181 635 N C 2.101 177.564 175.510 -0.078 0.000 1.017 635 N CA 1.173 54.158 53.050 -0.108 0.000 0.866 635 N CB 0.035 38.481 38.487 -0.069 0.000 0.985 635 N HN 0.171 nan 8.380 nan 0.000 0.429 636 L N 0.940 122.118 121.223 -0.075 0.000 2.095 636 L HA 0.131 4.471 4.340 -0.000 0.000 0.204 636 L C 1.621 178.454 176.870 -0.060 0.000 1.080 636 L CA 1.449 56.266 54.840 -0.038 0.000 0.759 636 L CB -1.017 41.059 42.059 0.028 0.000 0.914 636 L HN 0.085 nan 8.230 nan 0.000 0.439 649 S N -0.740 114.880 115.700 -0.132 0.000 2.546 649 S HA 0.126 4.596 4.470 -0.000 0.000 0.282 649 S C 1.296 175.496 174.600 -0.666 0.000 1.074 649 S CA -0.206 57.801 58.200 -0.321 0.000 1.254 649 S CB -0.159 62.901 63.200 -0.234 0.000 1.103 649 S HN 0.152 nan 8.310 nan 0.000 0.589 650 F N 3.554 123.214 119.950 -0.484 0.000 2.126 650 F HA 0.002 4.529 4.527 0.000 0.000 0.299 650 F C 1.203 176.805 175.800 -0.329 0.000 1.096 650 F CA 1.757 59.541 58.000 -0.360 0.000 1.255 650 F CB -0.205 38.753 39.000 -0.070 0.000 0.997 650 F HN 0.104 nan 8.300 nan 0.000 0.479 651 D N -0.362 119.970 120.400 -0.113 0.000 2.352 651 D HA -0.058 4.582 4.640 -0.000 0.000 0.232 651 D C 1.674 177.830 176.300 -0.239 0.000 1.055 651 D CA 0.594 54.502 54.000 -0.153 0.000 0.891 651 D CB -0.057 40.672 40.800 -0.118 0.000 0.897 651 D HN 0.501 nan 8.370 nan 0.000 0.529 652 Q N -0.979 118.600 119.800 -0.368 0.000 2.350 652 Q HA 0.096 4.436 4.340 -0.000 0.000 0.225 652 Q C 0.037 175.906 176.000 -0.219 0.000 0.878 652 Q CA -0.207 55.420 55.803 -0.293 0.000 0.935 652 Q CB 0.622 29.178 28.738 -0.304 0.000 1.099 652 Q HN 0.144 nan 8.270 nan 0.000 0.527 653 F N 1.668 121.488 119.950 -0.217 0.000 2.535 653 F HA 0.001 4.528 4.527 0.000 0.000 0.332 653 F C 1.361 177.020 175.800 -0.236 0.000 1.208 653 F CA -0.892 56.957 58.000 -0.251 0.000 1.330 653 F CB 0.101 38.874 39.000 -0.378 0.000 1.167 653 F HN -0.120 nan 8.300 nan 0.000 0.597 654 S N 0.620 116.336 115.700 0.027 0.000 2.603 654 S HA 0.481 4.951 4.470 -0.000 0.000 0.268 654 S C 1.037 175.585 174.600 -0.087 0.000 1.317 654 S CA -0.428 57.742 58.200 -0.048 0.000 1.012 654 S CB 1.123 64.291 63.200 -0.053 0.000 0.926 654 S HN 0.805 nan 8.310 nan 0.000 0.539 655 A N 1.372 124.144 122.820 -0.080 0.000 1.958 655 A HA -0.160 4.160 4.320 -0.000 0.000 0.221 655 A C 1.923 179.465 177.584 -0.069 0.000 1.178 655 A CA 2.105 54.099 52.037 -0.072 0.000 0.642 655 A CB -1.129 17.837 19.000 -0.057 0.000 0.816 655 A HN 0.922 nan 8.150 nan 0.000 0.453 656 E N -1.010 119.146 120.200 -0.074 0.000 2.158 656 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 656 E C 2.108 178.652 176.600 -0.093 0.000 0.982 656 E CA 1.154 57.512 56.400 -0.070 0.000 0.823 656 E CB -0.173 29.486 29.700 -0.067 0.000 0.766 656 E HN 0.544 nan 8.360 nan 0.000 0.468 657 R N 0.993 121.415 120.500 -0.131 0.000 2.057 657 R HA 0.065 4.405 4.340 -0.000 0.000 0.229 657 R C 2.041 178.216 176.300 -0.209 0.000 1.136 657 R CA 1.432 57.411 56.100 -0.202 0.000 0.952 657 R CB -0.165 29.961 30.300 -0.289 0.000 0.848 657 R HN -0.021 nan 8.270 nan 0.000 0.430 658 R N 0.050 120.394 120.500 -0.260 0.000 2.112 658 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 658 R C 2.152 178.463 176.300 0.018 0.000 1.137 658 R CA 2.115 58.006 56.100 -0.348 0.000 0.944 658 R CB -0.656 29.442 30.300 -0.337 0.000 0.857 658 R HN 0.299 nan 8.270 nan 0.000 0.435 659 N N -0.080 118.620 118.700 0.000 0.000 2.120 659 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 659 N C 1.590 177.119 175.510 0.033 0.000 1.024 659 N CA 1.913 54.986 53.050 0.039 0.000 0.852 659 N CB -0.097 38.398 38.487 0.013 0.000 1.003 659 N HN 0.249 nan 8.380 nan 0.000 0.424 660 S N 0.039 115.734 115.700 -0.008 0.000 2.355 660 S HA -0.078 4.392 4.470 -0.000 0.000 0.222 660 S C 2.181 176.782 174.600 0.002 0.000 1.031 660 S CA 1.025 59.215 58.200 -0.018 0.000 0.993 660 S CB -0.851 62.318 63.200 -0.052 0.000 0.859 660 S HN 0.369 nan 8.310 nan 0.000 0.453 661 I N 1.602 122.187 120.570 0.025 0.000 2.118 661 I HA -0.200 3.970 4.170 -0.000 0.000 0.241 661 I C 2.655 178.827 176.117 0.091 0.000 1.070 661 I CA 1.488 62.844 61.300 0.093 0.000 1.327 661 I CB -0.489 37.661 38.000 0.249 0.000 1.034 661 I HN 0.262 nan 8.210 nan 0.000 0.405 662 L N 0.217 121.535 121.223 0.158 0.000 1.990 662 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 662 L C 2.622 179.466 176.870 -0.043 0.000 1.072 662 L CA 2.082 56.956 54.840 0.057 0.000 0.755 662 L CB -0.461 41.679 42.059 0.135 0.000 0.889 662 L HN 0.270 nan 8.230 nan 0.000 0.432 663 T N -0.683 113.873 114.554 0.005 0.000 2.833 663 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 663 T C 2.002 176.679 174.700 -0.037 0.000 1.054 663 T CA 1.376 63.483 62.100 0.012 0.000 1.135 663 T CB -0.533 68.365 68.868 0.050 0.000 0.869 663 T HN 0.642 nan 8.240 nan 0.000 0.466 664 E N 1.742 121.918 120.200 -0.040 0.000 2.031 664 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 664 E C 2.321 178.864 176.600 -0.095 0.000 0.994 664 E CA 1.943 58.328 56.400 -0.024 0.000 0.800 664 E CB -1.798 27.893 29.700 -0.015 0.000 0.752 664 E HN 0.599 nan 8.360 nan 0.000 0.447 665 T N 1.254 115.667 114.554 -0.234 0.000 2.607 665 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 665 T C 2.147 176.405 174.700 -0.738 0.000 1.049 665 T CA 1.623 63.381 62.100 -0.570 0.000 1.162 665 T CB -0.416 68.054 68.868 -0.664 0.000 0.863 665 T HN 0.363 nan 8.240 nan 0.000 0.424 666 L N 0.040 120.902 121.223 -0.602 0.000 2.265 666 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 666 L C 2.609 178.969 176.870 -0.850 0.000 1.117 666 L CA 1.250 55.608 54.840 -0.803 0.000 0.782 666 L CB -0.725 40.843 42.059 -0.819 0.000 0.914 666 L HN 0.472 nan 8.230 nan 0.000 0.441 667 H N 0.984 119.722 119.070 -0.553 0.000 2.317 667 H HA -0.021 4.535 4.556 0.000 0.000 0.304 667 H C 2.022 177.308 175.328 -0.069 0.000 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