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 2zkd_1_A DATA FIRST_RESID 404 DATA SEQUENCE SGMACVGRTT ECTIVPANHF GPIPGVPVGT MWRFRVQVSE SGVHRPHVAG DATA SEQUENCE IHGRSNDGAY SLVLAGGYED DVDNGNYFTY TGSGGRDLSG NKRTAGQSSD DATA SEQUENCE QKLTNNNRAL ALNCHSPINE KGAEAEDWRQ GKPVRVVRNM KGGKHSKYAP DATA SEQUENCE AEGNRYDGIY KVVKYWPERG KSGFLVWRYL LRRDDTEPEP WTREGKDRTR DATA SEQUENCE QLGLTMQYPE 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 404 S HA 0.000 nan 4.470 nan 0.000 0.327 404 S C 0.000 174.581 174.600 -0.031 0.000 1.055 404 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 404 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 405 G N 3.699 112.475 108.800 -0.039 0.000 2.685 405 G HA2 -0.375 3.585 3.960 0.000 0.000 0.329 405 G HA3 -0.375 3.585 3.960 0.000 0.000 0.329 405 G C 0.643 175.464 174.900 -0.132 0.000 1.271 405 G CA 1.302 46.359 45.100 -0.071 0.000 1.003 405 G HN 0.373 nan 8.290 nan 0.000 0.549 406 M N 1.836 121.307 119.600 -0.215 0.000 2.494 406 M HA 0.349 4.829 4.480 0.000 0.000 0.232 406 M C 2.665 178.877 176.300 -0.147 0.000 1.137 406 M CA 1.010 56.125 55.300 -0.309 0.000 1.012 406 M CB -0.623 31.511 32.600 -0.778 0.000 1.567 406 M HN 0.691 nan 8.290 nan 0.000 0.486 407 A N -0.378 122.399 122.820 -0.071 0.000 1.933 407 A HA -0.118 4.202 4.320 0.000 0.000 0.218 407 A C 1.800 179.378 177.584 -0.011 0.000 1.175 407 A CA 1.356 53.381 52.037 -0.019 0.000 0.628 407 A CB -0.417 18.580 19.000 -0.004 0.000 0.814 407 A HN 0.581 nan 8.150 nan 0.000 0.444 408 C N -0.284 119.002 119.300 -0.022 0.000 2.976 408 C HA 0.449 4.909 4.460 0.000 0.000 0.274 408 C C 0.672 175.654 174.990 -0.013 0.000 1.487 408 C CA -0.454 58.557 59.018 -0.012 0.000 1.789 408 C CB -1.376 26.355 27.740 -0.014 0.000 2.771 408 C HN 0.464 nan 8.230 nan 0.000 0.551 409 V N 0.153 120.057 119.914 -0.017 0.000 2.785 409 V HA 0.905 5.025 4.120 0.000 0.000 0.300 409 V C 0.531 176.649 176.094 0.039 0.000 1.062 409 V CA 0.168 62.459 62.300 -0.014 0.000 1.029 409 V CB 0.790 32.579 31.823 -0.057 0.000 1.024 409 V HN 0.320 nan 8.190 nan 0.000 0.477 410 G N 2.665 111.485 108.800 0.033 0.000 2.705 410 G HA2 0.576 4.536 3.960 0.000 0.000 0.299 410 G HA3 0.576 4.536 3.960 0.000 0.000 0.299 410 G C -0.398 174.564 174.900 0.102 0.000 1.315 410 G CA -1.371 43.772 45.100 0.071 0.000 1.045 410 G HN 0.882 nan 8.290 nan 0.000 0.517 411 R N -1.024 119.560 120.500 0.139 0.000 2.594 411 R HA 0.286 4.626 4.340 0.000 0.000 0.272 411 R C 1.428 177.746 176.300 0.030 0.000 1.074 411 R CA 0.494 56.646 56.100 0.087 0.000 1.105 411 R CB 0.673 31.027 30.300 0.090 0.000 1.008 411 R HN 0.639 nan 8.270 nan 0.000 0.472 412 T N -3.059 111.505 114.554 0.016 0.000 3.044 412 T HA 0.033 4.384 4.350 0.000 0.000 0.250 412 T C 0.779 175.483 174.700 0.007 0.000 1.081 412 T CA 0.224 62.331 62.100 0.010 0.000 1.040 412 T CB 0.422 69.299 68.868 0.014 0.000 0.962 412 T HN 0.519 nan 8.240 nan 0.000 0.506 413 T N 0.152 114.709 114.554 0.005 0.000 2.769 413 T HA 0.471 4.821 4.350 0.000 0.000 0.306 413 T C -2.421 172.273 174.700 -0.010 0.000 1.400 413 T CA -0.779 61.320 62.100 -0.001 0.000 1.007 413 T CB 2.332 71.203 68.868 0.003 0.000 1.392 413 T HN 0.350 nan 8.240 nan 0.000 0.500 414 E N 0.466 120.655 120.200 -0.018 0.000 2.288 414 E HA 0.511 4.861 4.350 0.000 0.000 0.268 414 E C -0.952 175.625 176.600 -0.038 0.000 0.885 414 E CA -0.818 55.563 56.400 -0.032 0.000 0.767 414 E CB 1.803 31.481 29.700 -0.036 0.000 1.220 414 E HN 0.758 nan 8.360 nan 0.000 0.427 415 C N 3.604 122.873 119.300 -0.053 0.000 2.627 415 C HA 0.254 4.714 4.460 0.000 0.000 0.404 415 C C 1.472 176.426 174.990 -0.060 0.000 1.340 415 C CA 0.551 59.534 59.018 -0.057 0.000 1.758 415 C CB -1.067 26.628 27.740 -0.075 0.000 2.501 415 C HN 0.771 nan 8.230 nan 0.000 0.588 416 T N 2.604 117.126 114.554 -0.052 0.000 3.044 416 T HA 0.063 4.413 4.350 0.000 0.000 0.260 416 T C 1.493 176.157 174.700 -0.061 0.000 1.019 416 T CA 0.196 62.265 62.100 -0.052 0.000 0.921 416 T CB -0.223 68.623 68.868 -0.037 0.000 1.053 416 T HN 0.708 nan 8.240 nan 0.000 0.533 417 I N 2.325 122.853 120.570 -0.071 0.000 2.394 417 I HA 0.045 4.215 4.170 0.000 0.000 0.251 417 I C 0.380 176.423 176.117 -0.124 0.000 1.136 417 I CA 0.799 62.050 61.300 -0.082 0.000 1.425 417 I CB 0.301 38.255 38.000 -0.076 0.000 1.079 417 I HN 0.331 nan 8.210 nan 0.000 0.425 418 V N -2.931 116.884 119.914 -0.165 0.000 3.114 418 V HA 0.636 4.756 4.120 0.000 0.000 0.308 418 V C -2.770 173.242 176.094 -0.137 0.000 1.168 418 V CA -1.787 60.386 62.300 -0.213 0.000 1.015 418 V CB 1.051 32.550 31.823 -0.540 0.000 1.050 418 V HN -0.123 nan 8.190 nan 0.000 0.433 419 P HA 0.369 nan 4.420 nan 0.000 0.276 419 P C 0.748 177.978 177.300 -0.116 0.000 1.261 419 P CA 0.224 63.276 63.100 -0.081 0.000 0.800 419 P CB 1.291 32.957 31.700 -0.056 0.000 1.066 420 A N 1.633 124.372 122.820 -0.134 0.000 2.024 420 A HA -0.184 4.136 4.320 0.000 0.000 0.220 420 A C 1.312 178.643 177.584 -0.421 0.000 1.164 420 A CA 1.688 53.626 52.037 -0.165 0.000 0.643 420 A CB -1.267 17.675 19.000 -0.097 0.000 0.806 420 A HN 0.732 nan 8.150 nan 0.000 0.451 421 N N -0.588 117.809 118.700 -0.506 0.000 2.320 421 N HA 0.042 4.782 4.740 0.000 0.000 0.237 421 N C -0.114 174.955 175.510 -0.735 0.000 1.129 421 N CA -0.358 52.098 53.050 -0.990 0.000 0.854 421 N CB -1.048 37.167 38.487 -0.453 0.000 1.083 421 N HN 0.548 nan 8.380 nan 0.000 0.504 422 H N 0.457 119.195 119.070 -0.554 0.000 2.848 422 H HA 0.233 4.789 4.556 -0.000 0.000 0.317 422 H C -0.867 174.325 175.328 -0.226 0.000 1.046 422 H CA -0.108 55.787 56.048 -0.254 0.000 1.470 422 H CB 0.103 29.782 29.762 -0.139 0.000 1.483 422 H HN -0.026 nan 8.280 nan 0.000 0.548 423 F N 4.278 124.011 119.950 -0.362 0.000 2.394 423 F HA 0.462 4.989 4.527 -0.000 0.000 0.340 423 F C 1.266 176.764 175.800 -0.503 0.000 1.105 423 F CA 1.050 58.921 58.000 -0.215 0.000 1.124 423 F CB 1.305 40.264 39.000 -0.070 0.000 1.145 423 F HN 0.959 nan 8.300 nan 0.000 0.505 424 G N 3.312 112.139 108.800 0.046 0.000 2.498 424 G HA2 -0.031 3.929 3.960 0.000 0.000 0.651 424 G HA3 -0.031 3.929 3.960 0.000 0.000 0.651 424 G C -3.256 171.795 174.900 0.252 0.000 1.284 424 G CA -1.546 43.624 45.100 0.117 0.000 0.950 424 G HN 0.429 nan 8.290 nan 0.000 0.511 425 P HA 0.393 nan 4.420 nan 0.000 0.269 425 P C 0.249 177.683 177.300 0.224 0.000 1.215 425 P CA -0.391 62.860 63.100 0.252 0.000 0.780 425 P CB 0.399 32.252 31.700 0.255 0.000 0.898 426 I N 3.621 124.225 120.570 0.056 0.000 2.416 426 I HA 0.181 4.351 4.170 0.000 0.000 0.288 426 I C -1.989 174.123 176.117 -0.008 0.000 1.051 426 I CA -2.935 58.348 61.300 -0.027 0.000 1.375 426 I CB -0.126 37.832 38.000 -0.070 0.000 1.407 426 I HN 0.152 nan 8.210 nan 0.000 0.516 427 P HA 0.116 nan 4.420 nan 0.000 0.264 427 P C 0.894 178.197 177.300 0.005 0.000 1.183 427 P CA 0.690 63.785 63.100 -0.007 0.000 0.763 427 P CB 0.530 32.207 31.700 -0.038 0.000 0.807 428 G N 1.446 110.262 108.800 0.027 0.000 2.179 428 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 428 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 428 G C -0.016 174.914 174.900 0.050 0.000 0.977 428 G CA -0.024 45.095 45.100 0.032 0.000 0.641 428 G HN 0.525 nan 8.290 nan 0.000 0.533 429 V N 3.233 123.186 119.914 0.065 0.000 2.266 429 V HA 0.426 4.546 4.120 0.000 0.000 0.271 429 V C -1.456 174.733 176.094 0.158 0.000 1.032 429 V CA -1.303 61.056 62.300 0.098 0.000 0.806 429 V CB 1.432 33.316 31.823 0.101 0.000 1.052 429 V HN 0.266 nan 8.190 nan 0.000 0.449 430 P HA 0.223 nan 4.420 nan 0.000 0.274 430 P C 0.052 177.525 177.300 0.288 0.000 1.237 430 P CA -0.135 63.075 63.100 0.184 0.000 0.793 430 P CB 1.236 32.983 31.700 0.079 0.000 0.977 431 V N 1.449 121.493 119.914 0.217 0.000 2.644 431 V HA 0.188 4.308 4.120 0.000 0.000 0.305 431 V C 1.803 177.903 176.094 0.011 0.000 1.053 431 V CA 2.209 64.519 62.300 0.018 0.000 1.186 431 V CB -0.539 31.209 31.823 -0.125 0.000 0.895 431 V HN 1.119 nan 8.190 nan 0.000 0.490 432 G N 3.439 112.238 108.800 -0.001 0.000 2.213 432 G HA2 -0.215 3.745 3.960 0.000 0.000 0.226 432 G HA3 -0.215 3.745 3.960 0.000 0.000 0.226 432 G C 0.312 175.161 174.900 -0.085 0.000 0.992 432 G CA -0.009 45.073 45.100 -0.031 0.000 0.632 432 G HN 0.774 nan 8.290 nan 0.000 0.511 433 T N 1.864 116.353 114.554 -0.108 0.000 2.940 433 T HA 0.523 4.873 4.350 0.000 0.000 0.309 433 T C 0.407 174.686 174.700 -0.702 0.000 1.056 433 T CA 0.729 62.577 62.100 -0.419 0.000 1.137 433 T CB 0.772 69.361 68.868 -0.466 0.000 0.976 433 T HN 0.327 nan 8.240 nan 0.000 0.547 434 M N 3.060 122.152 119.600 -0.847 0.000 2.327 434 M HA 0.461 4.941 4.480 0.000 0.000 0.298 434 M C -1.227 174.670 176.300 -0.672 0.000 1.065 434 M CA -0.544 54.410 55.300 -0.577 0.000 0.916 434 M CB 2.353 34.778 32.600 -0.292 0.000 1.630 434 M HN 0.540 nan 8.290 nan 0.000 0.442 435 W N 1.035 122.272 121.300 -0.105 0.000 2.998 435 W HA 0.407 5.066 4.660 -0.001 0.000 0.335 435 W C 0.382 176.767 176.519 -0.223 0.000 1.110 435 W CA -0.819 56.436 57.345 -0.150 0.000 1.230 435 W CB 1.603 31.023 29.460 -0.067 0.000 1.405 435 W HN 0.683 nan 8.180 nan 0.000 0.493 436 R N 1.223 121.645 120.500 -0.131 0.000 2.075 436 R HA 0.025 4.365 4.340 0.000 0.000 0.232 436 R C -0.001 176.003 176.300 -0.493 0.000 1.126 436 R CA 1.527 57.385 56.100 -0.403 0.000 0.963 436 R CB -0.215 29.748 30.300 -0.562 0.000 0.858 436 R HN 0.253 nan 8.270 nan 0.000 0.435 437 F N -0.560 119.424 119.950 0.056 0.000 2.561 437 F HA 0.452 4.979 4.527 -0.000 0.000 0.321 437 F C 1.215 176.988 175.800 -0.045 0.000 1.065 437 F CA -1.128 56.882 58.000 0.016 0.000 0.934 437 F CB 1.371 40.377 39.000 0.010 0.000 1.215 437 F HN -0.306 nan 8.300 nan 0.000 0.471 438 R N 0.574 121.155 120.500 0.135 0.000 2.105 438 R HA -0.116 4.224 4.340 0.000 0.000 0.239 438 R C 2.106 178.276 176.300 -0.217 0.000 1.135 438 R CA 1.205 57.290 56.100 -0.025 0.000 0.967 438 R CB -0.734 29.581 30.300 0.024 0.000 0.861 438 R HN 0.585 nan 8.270 nan 0.000 0.442 439 V N 1.540 121.294 119.914 -0.267 0.000 2.469 439 V HA -0.295 3.825 4.120 0.000 0.000 0.251 439 V C 2.023 177.906 176.094 -0.352 0.000 1.064 439 V CA 1.839 63.799 62.300 -0.567 0.000 1.066 439 V CB -0.168 31.430 31.823 -0.375 0.000 0.667 439 V HN 0.385 nan 8.190 nan 0.000 0.461 440 Q N -0.758 118.935 119.800 -0.178 0.000 2.079 440 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 440 Q C 2.235 177.904 176.000 -0.552 0.000 0.974 440 Q CA 1.920 57.621 55.803 -0.169 0.000 0.840 440 Q CB -0.249 28.540 28.738 0.085 0.000 0.898 440 Q HN 0.640 nan 8.270 nan 0.000 0.430 441 V N 0.471 119.937 119.914 -0.747 0.000 2.392 441 V HA -0.272 3.848 4.120 0.000 0.000 0.249 441 V C 2.315 178.032 176.094 -0.628 0.000 1.059 441 V CA 1.922 63.553 62.300 -1.114 0.000 1.051 441 V CB -0.702 30.691 31.823 -0.717 0.000 0.658 441 V HN 0.341 nan 8.190 nan 0.000 0.455 442 S N -0.255 115.197 115.700 -0.414 0.000 2.355 442 S HA -0.235 4.235 4.470 0.000 0.000 0.222 442 S C 1.985 176.458 174.600 -0.212 0.000 1.031 442 S CA 1.861 59.898 58.200 -0.272 0.000 0.993 442 S CB -0.283 62.779 63.200 -0.230 0.000 0.859 442 S HN 0.721 nan 8.310 nan 0.000 0.453 443 E N 0.827 120.906 120.200 -0.203 0.000 2.160 443 E HA -0.125 4.225 4.350 0.000 0.000 0.195 443 E C 2.241 178.778 176.600 -0.104 0.000 0.991 443 E CA 1.396 57.728 56.400 -0.113 0.000 0.810 443 E CB -0.211 29.445 29.700 -0.073 0.000 0.742 443 E HN 0.739 nan 8.360 nan 0.000 0.466 444 S N -0.864 114.733 115.700 -0.172 0.000 2.481 444 S HA 0.016 4.486 4.470 0.000 0.000 0.231 444 S C 1.770 176.314 174.600 -0.094 0.000 0.996 444 S CA 0.785 58.937 58.200 -0.080 0.000 0.942 444 S CB 0.162 63.323 63.200 -0.065 0.000 0.768 444 S HN 0.422 nan 8.310 nan 0.000 0.520 445 G N -0.017 108.697 108.800 -0.144 0.000 2.225 445 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 445 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 445 G C 0.819 175.652 174.900 -0.112 0.000 0.988 445 G CA 0.303 45.332 45.100 -0.118 0.000 0.625 445 G HN 0.638 nan 8.290 nan 0.000 0.527 446 V N -0.163 119.649 119.914 -0.170 0.000 2.358 446 V HA 0.108 4.228 4.120 0.000 0.000 0.246 446 V C 1.103 177.192 176.094 -0.008 0.000 1.047 446 V CA 2.362 64.571 62.300 -0.151 0.000 1.035 446 V CB -0.121 31.544 31.823 -0.263 0.000 0.658 446 V HN 0.686 nan 8.190 nan 0.000 0.452 447 H N -0.928 118.031 119.070 -0.184 0.000 3.162 447 H HA 0.408 4.964 4.556 0.000 0.000 0.309 447 H C 1.000 176.246 175.328 -0.137 0.000 1.156 447 H CA -0.524 55.468 56.048 -0.095 0.000 1.586 447 H CB 0.578 30.289 29.762 -0.085 0.000 1.740 447 H HN -0.041 nan 8.280 nan 0.000 0.525 448 R N 2.607 122.838 120.500 -0.448 0.000 2.075 448 R HA 0.013 4.353 4.340 0.000 0.000 0.232 448 R C -1.456 174.627 176.300 -0.360 0.000 1.126 448 R CA 0.303 56.151 56.100 -0.420 0.000 0.963 448 R CB -1.098 28.885 30.300 -0.529 0.000 0.858 448 R HN 0.431 nan 8.270 nan 0.000 0.435 449 P HA -0.018 nan 4.420 nan 0.000 0.268 449 P C -0.270 177.045 177.300 0.026 0.000 1.204 449 P CA 0.534 63.490 63.100 -0.240 0.000 0.768 449 P CB 0.502 32.055 31.700 -0.245 0.000 0.842 450 H N 1.139 120.147 119.070 -0.103 0.000 2.470 450 H HA 0.002 4.558 4.556 -0.000 0.000 0.289 450 H C 1.428 176.771 175.328 0.026 0.000 1.033 450 H CA 1.096 57.124 56.048 -0.033 0.000 1.331 450 H CB -0.203 29.536 29.762 -0.038 0.000 1.414 450 H HN 0.106 nan 8.280 nan 0.000 0.545 451 V N -0.639 119.369 119.914 0.156 0.000 2.948 451 V HA 0.327 4.447 4.120 0.000 0.000 0.234 451 V C 1.173 177.355 176.094 0.146 0.000 1.205 451 V CA 0.408 62.785 62.300 0.129 0.000 1.234 451 V CB -0.487 31.391 31.823 0.091 0.000 1.020 451 V HN 0.367 nan 8.190 nan 0.000 0.491 452 A N 0.911 123.811 122.820 0.134 0.000 2.520 452 A HA 0.401 4.721 4.320 0.000 0.000 0.235 452 A C 1.677 179.420 177.584 0.264 0.000 1.065 452 A CA 0.689 52.821 52.037 0.159 0.000 0.764 452 A CB 0.039 19.106 19.000 0.111 0.000 1.002 452 A HN 0.489 nan 8.150 nan 0.000 0.502 453 G N 1.216 110.142 108.800 0.210 0.000 2.408 453 G HA2 0.097 4.057 3.960 0.000 0.000 0.217 453 G HA3 0.097 4.057 3.960 0.000 0.000 0.217 453 G C 0.516 175.576 174.900 0.266 0.000 1.150 453 G CA 0.653 45.883 45.100 0.216 0.000 0.776 453 G HN 0.667 nan 8.290 nan 0.000 0.542 454 I N -0.528 120.192 120.570 0.250 0.000 2.441 454 I HA 0.271 4.441 4.170 0.000 0.000 0.295 454 I C -0.595 175.681 176.117 0.265 0.000 0.994 454 I CA -0.842 60.591 61.300 0.222 0.000 1.144 454 I CB 2.173 40.217 38.000 0.073 0.000 1.314 454 I HN 0.070 nan 8.210 nan 0.000 0.445 455 H N 5.052 124.208 119.070 0.144 0.000 2.581 455 H HA 0.657 5.213 4.556 -0.000 0.000 0.308 455 H C -0.590 174.746 175.328 0.013 0.000 1.040 455 H CA -0.527 55.538 56.048 0.028 0.000 1.231 455 H CB 1.056 30.795 29.762 -0.038 0.000 1.396 455 H HN 0.819 nan 8.280 nan 0.000 0.467 456 G N 4.148 112.933 108.800 -0.026 0.000 2.677 456 G HA2 0.365 4.325 3.960 0.000 0.000 0.291 456 G HA3 0.365 4.325 3.960 0.000 0.000 0.291 456 G C -1.533 173.305 174.900 -0.103 0.000 1.435 456 G CA -0.964 43.961 45.100 -0.292 0.000 0.826 456 G HN 0.594 nan 8.290 nan 0.000 0.491 457 R N 0.405 120.813 120.500 -0.153 0.000 2.480 457 R HA 0.379 4.719 4.340 0.000 0.000 0.306 457 R C 1.161 177.424 176.300 -0.062 0.000 0.958 457 R CA -0.289 55.794 56.100 -0.027 0.000 0.861 457 R CB 1.908 32.247 30.300 0.064 0.000 1.171 457 R HN 0.640 nan 8.270 nan 0.000 0.445 458 S N 1.580 117.254 115.700 -0.043 0.000 2.507 458 S HA -0.080 4.390 4.470 0.000 0.000 0.235 458 S C 0.739 175.314 174.600 -0.043 0.000 0.988 458 S CA 0.667 58.833 58.200 -0.058 0.000 0.944 458 S CB -0.056 63.114 63.200 -0.051 0.000 0.762 458 S HN 0.584 nan 8.310 nan 0.000 0.526 459 N N 0.519 119.209 118.700 -0.017 0.000 2.236 459 N HA 0.118 4.858 4.740 0.000 0.000 0.196 459 N C 0.520 176.041 175.510 0.018 0.000 1.114 459 N CA 0.577 53.626 53.050 -0.002 0.000 0.859 459 N CB 0.423 38.916 38.487 0.010 0.000 0.982 459 N HN 0.490 nan 8.380 nan 0.000 0.493 460 D N -0.280 120.137 120.400 0.028 0.000 3.208 460 D HA 0.250 4.890 4.640 0.000 0.000 0.281 460 D C 0.579 176.947 176.300 0.113 0.000 1.328 460 D CA 0.797 54.858 54.000 0.102 0.000 1.102 460 D CB 0.925 41.832 40.800 0.178 0.000 1.267 460 D HN 0.172 nan 8.370 nan 0.000 0.405 461 G N -0.673 108.117 108.800 -0.016 0.000 2.341 461 G HA2 0.492 4.452 3.960 0.000 0.000 0.293 461 G HA3 0.492 4.452 3.960 0.000 0.000 0.293 461 G C -1.598 173.011 174.900 -0.486 0.000 1.298 461 G CA -0.133 44.927 45.100 -0.068 0.000 0.868 461 G HN 0.423 nan 8.290 nan 0.000 0.540 462 A N -0.793 121.805 122.820 -0.369 0.000 2.290 462 A HA 0.735 5.055 4.320 0.000 0.000 0.310 462 A C 0.191 177.474 177.584 -0.503 0.000 1.202 462 A CA -0.463 51.268 52.037 -0.510 0.000 0.837 462 A CB 0.526 19.375 19.000 -0.252 0.000 1.139 462 A HN 0.896 nan 8.150 nan 0.000 0.509 463 Y N 1.745 121.905 120.300 -0.233 0.000 2.476 463 Y HA 0.195 4.745 4.550 0.000 0.000 0.283 463 Y C 1.232 177.136 175.900 0.007 0.000 1.109 463 Y CA 0.736 58.691 58.100 -0.241 0.000 1.246 463 Y CB 0.105 38.289 38.460 -0.460 0.000 1.068 463 Y HN 0.748 nan 8.280 nan 0.000 0.552 464 S N -0.086 115.722 115.700 0.179 0.000 2.587 464 S HA 0.704 5.174 4.470 0.000 0.000 0.269 464 S C -1.441 173.278 174.600 0.199 0.000 1.154 464 S CA -1.001 57.352 58.200 0.254 0.000 0.824 464 S CB 1.721 65.171 63.200 0.418 0.000 1.118 464 S HN 0.232 nan 8.310 nan 0.000 0.462 465 L N -1.500 119.716 121.223 -0.010 0.000 2.568 465 L HA 0.996 5.336 4.340 0.000 0.000 0.257 465 L C -1.701 174.913 176.870 -0.427 0.000 1.024 465 L CA -0.960 53.731 54.840 -0.248 0.000 0.854 465 L CB 1.362 43.146 42.059 -0.459 0.000 1.460 465 L HN 0.579 nan 8.230 nan 0.000 0.409 466 V N 1.978 121.652 119.914 -0.400 0.000 2.487 466 V HA 0.494 4.614 4.120 0.000 0.000 0.298 466 V C -0.257 175.806 176.094 -0.052 0.000 1.028 466 V CA -0.418 61.718 62.300 -0.273 0.000 0.860 466 V CB 1.624 33.278 31.823 -0.283 0.000 0.991 466 V HN 0.684 nan 8.190 nan 0.000 0.427 467 L N 5.006 126.157 121.223 -0.119 0.000 2.268 467 L HA 0.717 5.057 4.340 0.000 0.000 0.289 467 L C 0.546 177.397 176.870 -0.031 0.000 1.064 467 L CA 0.365 55.168 54.840 -0.062 0.000 0.824 467 L CB 0.766 42.651 42.059 -0.290 0.000 1.202 467 L HN 0.875 nan 8.230 nan 0.000 0.433 468 A N 2.722 125.558 122.820 0.028 0.000 3.458 468 A HA 0.919 5.239 4.320 0.000 0.000 0.205 468 A C 0.064 177.682 177.584 0.057 0.000 1.060 468 A CA -0.084 51.975 52.037 0.036 0.000 0.829 468 A CB 0.261 19.292 19.000 0.052 0.000 1.419 468 A HN 0.535 nan 8.150 nan 0.000 0.644 469 G N -2.863 105.976 108.800 0.065 0.000 2.437 469 G HA2 0.547 4.507 3.960 0.000 0.000 0.319 469 G HA3 0.547 4.507 3.960 0.000 0.000 0.319 469 G C 0.761 175.706 174.900 0.075 0.000 1.158 469 G CA 0.098 45.241 45.100 0.072 0.000 0.899 469 G HN 2.165 nan 8.290 nan 0.000 0.502 470 G N -1.125 107.705 108.800 0.050 0.000 2.307 470 G HA2 -0.225 3.735 3.960 0.000 0.000 0.210 470 G HA3 -0.225 3.735 3.960 0.000 0.000 0.210 470 G C -0.037 174.792 174.900 -0.117 0.000 1.005 470 G CA -0.039 45.042 45.100 -0.031 0.000 0.634 470 G HN 0.678 nan 8.290 nan 0.000 0.496 471 Y N 2.261 122.524 120.300 -0.063 0.000 2.417 471 Y HA 0.432 4.983 4.550 0.001 0.000 0.336 471 Y C 1.605 177.449 175.900 -0.093 0.000 0.961 471 Y CA -0.187 57.861 58.100 -0.087 0.000 1.215 471 Y CB 1.189 39.560 38.460 -0.149 0.000 1.120 471 Y HN 0.417 nan 8.280 nan 0.000 0.499 472 E N 0.183 120.382 120.200 -0.001 0.000 2.333 472 E HA -0.213 4.137 4.350 0.000 0.000 0.198 472 E C 0.061 176.631 176.600 -0.051 0.000 1.007 472 E CA 1.542 57.905 56.400 -0.061 0.000 0.845 472 E CB 0.148 29.814 29.700 -0.058 0.000 0.766 472 E HN 0.610 nan 8.360 nan 0.000 0.507 473 D N 1.327 121.734 120.400 0.012 0.000 2.349 473 D HA 0.004 4.644 4.640 0.000 0.000 0.215 473 D C -0.278 176.027 176.300 0.008 0.000 1.016 473 D CA 0.249 54.255 54.000 0.009 0.000 0.870 473 D CB -0.014 40.799 40.800 0.021 0.000 0.917 473 D HN 0.149 nan 8.370 nan 0.000 0.524 474 D N 0.642 121.042 120.400 -0.001 0.000 2.455 474 D HA 0.082 4.722 4.640 0.000 0.000 0.241 474 D C 0.042 176.361 176.300 0.032 0.000 1.138 474 D CA 0.288 54.298 54.000 0.017 0.000 0.877 474 D CB 1.756 42.552 40.800 -0.007 0.000 1.187 474 D HN -0.207 nan 8.370 nan 0.000 0.451 475 V N 2.822 122.792 119.914 0.093 0.000 2.419 475 V HA 0.131 4.251 4.120 0.000 0.000 0.287 475 V C -0.401 175.739 176.094 0.076 0.000 1.017 475 V CA -0.901 61.443 62.300 0.073 0.000 0.844 475 V CB 1.847 33.727 31.823 0.094 0.000 1.011 475 V HN 0.381 nan 8.190 nan 0.000 0.429 476 D N 3.616 124.030 120.400 0.022 0.000 2.274 476 D HA 0.338 4.978 4.640 0.000 0.000 0.239 476 D C 0.322 176.554 176.300 -0.112 0.000 1.104 476 D CA -0.098 53.877 54.000 -0.041 0.000 0.840 476 D CB 1.167 41.927 40.800 -0.068 0.000 1.100 476 D HN 0.435 nan 8.370 nan 0.000 0.477 477 N N 2.502 120.982 118.700 -0.367 0.000 2.291 477 N HA 0.209 4.949 4.740 0.000 0.000 0.244 477 N C 1.037 175.992 175.510 -0.925 0.000 1.216 477 N CA 0.341 53.048 53.050 -0.570 0.000 0.879 477 N CB 1.264 39.134 38.487 -1.028 0.000 1.167 477 N HN 0.709 nan 8.380 nan 0.000 0.515 478 G N 3.036 111.073 108.800 -1.272 0.000 4.026 478 G HA2 -0.435 3.525 3.960 0.000 0.000 0.309 478 G HA3 -0.435 3.525 3.960 0.000 0.000 0.309 478 G C 0.875 175.735 174.900 -0.065 0.000 1.411 478 G CA 0.656 44.876 45.100 -1.467 0.000 1.037 478 G HN 0.506 nan 8.290 nan 0.000 0.687 479 N N 1.556 120.360 118.700 0.172 0.000 2.550 479 N HA 0.224 4.964 4.740 0.000 0.000 0.186 479 N C 0.600 176.355 175.510 0.408 0.000 1.110 479 N CA 1.892 55.154 53.050 0.354 0.000 0.912 479 N CB -0.370 38.286 38.487 0.282 0.000 0.968 479 N HN 1.316 nan 8.380 nan 0.000 0.448 480 Y N -2.165 118.254 120.300 0.199 0.000 2.625 480 Y HA 0.684 5.233 4.550 -0.000 0.000 0.338 480 Y C -1.351 174.676 175.900 0.212 0.000 1.123 480 Y CA -2.363 55.830 58.100 0.155 0.000 1.046 480 Y CB 0.726 39.181 38.460 -0.009 0.000 1.299 480 Y HN -0.080 nan 8.280 nan 0.000 0.464 481 F N -1.814 118.185 119.950 0.082 0.000 2.713 481 F HA 0.790 5.316 4.527 -0.001 0.000 0.311 481 F C -1.524 174.373 175.800 0.160 0.000 1.141 481 F CA -1.293 56.682 58.000 -0.042 0.000 0.939 481 F CB 1.660 40.595 39.000 -0.108 0.000 1.325 481 F HN 0.500 nan 8.300 nan 0.000 0.453 482 T N 1.978 116.744 114.554 0.353 0.000 2.756 482 T HA 0.325 4.675 4.350 0.000 0.000 0.290 482 T C -1.469 173.476 174.700 0.408 0.000 0.985 482 T CA -0.224 62.070 62.100 0.323 0.000 0.955 482 T CB 0.211 69.258 68.868 0.297 0.000 0.930 482 T HN 0.563 nan 8.240 nan 0.000 0.451 483 Y N 2.436 122.897 120.300 0.270 0.000 2.376 483 Y HA 0.499 5.050 4.550 0.002 0.000 0.325 483 Y C 0.536 176.540 175.900 0.173 0.000 1.199 483 Y CA -0.608 57.638 58.100 0.244 0.000 1.206 483 Y CB 1.203 39.813 38.460 0.251 0.000 1.229 483 Y HN 0.516 nan 8.280 nan 0.000 0.480 484 T N 3.468 117.808 114.554 -0.356 0.000 2.859 484 T HA 0.501 4.851 4.350 0.000 0.000 0.281 484 T C 0.281 174.781 174.700 -0.333 0.000 1.005 484 T CA -0.386 61.569 62.100 -0.243 0.000 1.025 484 T CB 1.154 69.875 68.868 -0.246 0.000 0.977 484 T HN 0.951 nan 8.240 nan 0.000 0.458 485 G N 1.763 110.613 108.800 0.083 0.000 2.716 485 G HA2 0.398 4.358 3.960 0.000 0.000 0.251 485 G HA3 0.398 4.358 3.960 0.000 0.000 0.251 485 G C 0.363 175.128 174.900 -0.225 0.000 1.224 485 G CA -0.486 44.654 45.100 0.066 0.000 0.891 485 G HN 0.858 nan 8.290 nan 0.000 0.561 486 S N -1.137 114.492 115.700 -0.119 0.000 2.730 486 S HA 0.825 5.295 4.470 0.000 0.000 0.284 486 S C 0.725 175.410 174.600 0.141 0.000 1.153 486 S CA 0.466 58.645 58.200 -0.035 0.000 0.995 486 S CB 1.143 64.348 63.200 0.008 0.000 1.058 486 S HN 2.579 nan 8.310 nan 0.000 0.552 487 G N 0.038 108.965 108.800 0.212 0.000 2.632 487 G HA2 0.335 4.295 3.960 0.000 0.000 0.224 487 G HA3 0.335 4.295 3.960 0.000 0.000 0.224 487 G C 0.762 175.738 174.900 0.126 0.000 1.341 487 G CA 0.335 45.517 45.100 0.137 0.000 0.880 487 G HN 2.507 nan 8.290 nan 0.000 0.566 488 G N -1.357 107.479 108.800 0.060 0.000 2.179 488 G HA2 -0.111 3.849 3.960 0.000 0.000 0.257 488 G HA3 -0.111 3.849 3.960 0.000 0.000 0.257 488 G C 0.339 175.181 174.900 -0.097 0.000 1.010 488 G CA 1.845 46.936 45.100 -0.015 0.000 0.736 488 G HN 1.139 nan 8.290 nan 0.000 0.513 489 R N -0.454 120.010 120.500 -0.059 0.000 2.750 489 R HA 0.473 4.813 4.340 0.000 0.000 0.281 489 R C -1.387 174.872 176.300 -0.070 0.000 0.972 489 R CA -0.987 55.062 56.100 -0.085 0.000 0.912 489 R CB 1.345 31.609 30.300 -0.060 0.000 1.187 489 R HN 0.103 nan 8.270 nan 0.000 0.464 490 D N 3.261 123.613 120.400 -0.080 0.000 2.441 490 D HA 0.111 4.751 4.640 0.000 0.000 0.221 490 D C 0.229 176.505 176.300 -0.041 0.000 1.156 490 D CA -0.148 53.818 54.000 -0.057 0.000 0.896 490 D CB 0.707 41.470 40.800 -0.061 0.000 1.028 490 D HN 0.460 nan 8.370 nan 0.000 0.509 491 L N 2.574 123.781 121.223 -0.026 0.000 2.685 491 L HA 0.098 4.438 4.340 0.000 0.000 0.233 491 L C 1.037 177.899 176.870 -0.014 0.000 1.173 491 L CA -0.346 54.483 54.840 -0.018 0.000 0.961 491 L CB -0.447 41.608 42.059 -0.007 0.000 1.217 491 L HN 0.294 nan 8.230 nan 0.000 0.478 492 S N -0.013 115.678 115.700 -0.016 0.000 2.563 492 S HA 0.267 4.737 4.470 0.000 0.000 0.284 492 S C 1.292 175.886 174.600 -0.011 0.000 1.331 492 S CA 0.313 58.505 58.200 -0.012 0.000 1.047 492 S CB 1.046 64.238 63.200 -0.013 0.000 0.859 492 S HN 0.557 nan 8.310 nan 0.000 0.514 493 G N 1.390 110.185 108.800 -0.008 0.000 2.137 493 G HA2 -0.294 3.666 3.960 0.000 0.000 0.237 493 G HA3 -0.294 3.666 3.960 0.000 0.000 0.237 493 G C 0.280 175.176 174.900 -0.006 0.000 1.002 493 G CA 0.211 45.306 45.100 -0.007 0.000 0.702 493 G HN 1.709 nan 8.290 nan 0.000 0.515 494 N N -1.156 117.540 118.700 -0.006 0.000 2.756 494 N HA -0.159 4.581 4.740 0.000 0.000 0.248 494 N C 0.398 175.906 175.510 -0.003 0.000 1.062 494 N CA 1.887 54.935 53.050 -0.005 0.000 0.696 494 N CB -0.977 37.508 38.487 -0.005 0.000 0.946 494 N HN 0.950 nan 8.380 nan 0.000 0.548 495 K N -0.086 120.312 120.400 -0.004 0.000 2.090 495 K HA 0.384 4.704 4.320 0.000 0.000 0.250 495 K C 1.198 177.800 176.600 0.002 0.000 1.004 495 K CA -0.709 55.576 56.287 -0.003 0.000 0.919 495 K CB 0.956 33.450 32.500 -0.010 0.000 1.045 495 K HN 0.056 nan 8.250 nan 0.000 0.471 496 R N 0.021 120.525 120.500 0.007 0.000 2.250 496 R HA 0.063 4.403 4.340 0.000 0.000 0.194 496 R C 0.633 176.943 176.300 0.017 0.000 0.927 496 R CA 0.624 56.736 56.100 0.019 0.000 1.052 496 R CB 0.477 30.795 30.300 0.030 0.000 1.055 496 R HN 0.882 nan 8.270 nan 0.000 0.537 497 T N -1.913 112.639 114.554 -0.005 0.000 2.906 497 T HA 0.865 5.215 4.350 0.000 0.000 0.295 497 T C -0.660 174.005 174.700 -0.059 0.000 1.075 497 T CA -0.594 61.484 62.100 -0.037 0.000 1.005 497 T CB 2.750 71.594 68.868 -0.040 0.000 1.136 497 T HN 0.157 nan 8.240 nan 0.000 0.498 498 A N 0.412 123.170 122.820 -0.104 0.000 2.536 498 A HA 0.924 5.244 4.320 0.000 0.000 0.293 498 A C 0.075 177.574 177.584 -0.142 0.000 1.119 498 A CA -0.550 51.429 52.037 -0.096 0.000 0.654 498 A CB 0.591 19.545 19.000 -0.076 0.000 1.291 498 A HN 1.510 nan 8.150 nan 0.000 0.439 499 G N -0.417 108.317 108.800 -0.110 0.000 2.562 499 G HA2 0.503 4.463 3.960 0.000 0.000 0.275 499 G HA3 0.503 4.463 3.960 0.000 0.000 0.275 499 G C -0.562 174.266 174.900 -0.120 0.000 1.196 499 G CA -0.338 44.696 45.100 -0.111 0.000 0.908 499 G HN 0.594 nan 8.290 nan 0.000 0.524 500 Q N -0.398 119.347 119.800 -0.090 0.000 2.311 500 Q HA 0.210 4.550 4.340 0.000 0.000 0.272 500 Q C 0.848 176.674 176.000 -0.290 0.000 1.012 500 Q CA 0.374 56.103 55.803 -0.122 0.000 0.891 500 Q CB 1.330 30.092 28.738 0.040 0.000 1.201 500 Q HN 0.660 nan 8.270 nan 0.000 0.391 501 S N -0.886 114.449 115.700 -0.609 0.000 2.817 501 S HA 0.244 4.714 4.470 0.000 0.000 0.262 501 S C 0.166 174.002 174.600 -1.274 0.000 1.051 501 S CA 0.073 57.713 58.200 -0.933 0.000 1.185 501 S CB 0.400 63.384 63.200 -0.359 0.000 1.152 501 S HN 0.516 nan 8.310 nan 0.000 0.653 502 S N 0.349 115.441 115.700 -1.013 0.000 2.625 502 S HA 0.631 5.101 4.470 0.000 0.000 0.271 502 S C -2.028 172.455 174.600 -0.195 0.000 1.161 502 S CA -0.809 57.074 58.200 -0.529 0.000 0.820 502 S CB 0.803 63.874 63.200 -0.215 0.000 1.137 502 S HN -0.003 nan 8.310 nan 0.000 0.470 503 D N 1.915 122.347 120.400 0.053 0.000 2.424 503 D HA 0.229 4.869 4.640 0.000 0.000 0.244 503 D C 0.292 176.654 176.300 0.103 0.000 1.134 503 D CA 0.296 54.369 54.000 0.123 0.000 0.881 503 D CB 0.426 41.303 40.800 0.129 0.000 1.191 503 D HN 0.458 nan 8.370 nan 0.000 0.445 504 Q N 1.422 121.305 119.800 0.138 0.000 2.492 504 Q HA 0.263 4.603 4.340 0.000 0.000 0.238 504 Q C -0.116 176.086 176.000 0.337 0.000 1.045 504 Q CA 0.103 56.040 55.803 0.223 0.000 0.934 504 Q CB 0.941 29.854 28.738 0.292 0.000 1.276 504 Q HN 0.215 nan 8.270 nan 0.000 0.521 505 K N 0.733 121.328 120.400 0.325 0.000 2.375 505 K HA 0.337 4.657 4.320 0.000 0.000 0.249 505 K C -1.118 175.514 176.600 0.053 0.000 0.942 505 K CA -0.885 55.561 56.287 0.265 0.000 0.806 505 K CB 1.329 33.907 32.500 0.130 0.000 1.227 505 K HN 0.254 nan 8.250 nan 0.000 0.430 506 L N 2.890 124.037 121.223 -0.126 0.000 2.480 506 L HA 0.162 4.502 4.340 0.000 0.000 0.243 506 L C -0.642 176.091 176.870 -0.229 0.000 1.315 506 L CA 0.556 55.091 54.840 -0.509 0.000 1.231 506 L CB -0.819 40.789 42.059 -0.751 0.000 1.444 506 L HN 0.766 nan 8.230 nan 0.000 0.409 507 T N -1.884 112.586 114.554 -0.140 0.000 2.865 507 T HA 0.618 4.968 4.350 0.000 0.000 0.294 507 T C 0.428 175.088 174.700 -0.068 0.000 1.119 507 T CA -0.624 61.430 62.100 -0.077 0.000 1.007 507 T CB 1.683 70.536 68.868 -0.026 0.000 1.225 507 T HN 0.286 nan 8.240 nan 0.000 0.515 508 N N 1.503 120.174 118.700 -0.049 0.000 1.188 508 N HA -0.279 4.461 4.740 0.000 0.000 0.128 508 N C 1.079 176.556 175.510 -0.055 0.000 0.759 508 N CA 1.760 54.788 53.050 -0.036 0.000 0.905 508 N CB -1.453 37.027 38.487 -0.012 0.000 1.156 508 N HN 0.895 nan 8.380 nan 0.000 0.553 509 N N 0.996 119.673 118.700 -0.039 0.000 2.166 509 N HA -0.053 4.687 4.740 0.000 0.000 0.186 509 N C 0.923 176.369 175.510 -0.106 0.000 1.019 509 N CA 1.076 54.092 53.050 -0.058 0.000 0.856 509 N CB -0.225 38.250 38.487 -0.020 0.000 0.993 509 N HN 0.383 nan 8.380 nan 0.000 0.426 510 N N 1.049 119.698 118.700 -0.085 0.000 2.188 510 N HA -0.124 4.616 4.740 0.000 0.000 0.184 510 N C 1.599 177.014 175.510 -0.159 0.000 1.018 510 N CA 0.758 53.762 53.050 -0.077 0.000 0.858 510 N CB -0.211 38.249 38.487 -0.044 0.000 0.989 510 N HN 0.271 nan 8.380 nan 0.000 0.426 511 R N 0.634 121.019 120.500 -0.192 0.000 2.090 511 R HA 0.065 4.405 4.340 0.000 0.000 0.228 511 R C 2.003 178.187 176.300 -0.192 0.000 1.110 511 R CA 1.087 57.055 56.100 -0.220 0.000 0.973 511 R CB -0.155 30.047 30.300 -0.164 0.000 0.869 511 R HN 0.172 nan 8.270 nan 0.000 0.440 512 A N 1.144 123.866 122.820 -0.164 0.000 1.873 512 A HA -0.211 4.109 4.320 0.000 0.000 0.218 512 A C 2.007 179.471 177.584 -0.200 0.000 1.193 512 A CA 1.480 53.413 52.037 -0.173 0.000 0.629 512 A CB -0.710 18.179 19.000 -0.185 0.000 0.826 512 A HN 0.375 nan 8.150 nan 0.000 0.447 513 L N -0.430 120.649 121.223 -0.240 0.000 2.093 513 L HA 0.009 4.349 4.340 0.000 0.000 0.208 513 L C 2.646 179.392 176.870 -0.207 0.000 1.085 513 L CA 2.024 56.694 54.840 -0.284 0.000 0.755 513 L CB -0.766 40.960 42.059 -0.556 0.000 0.904 513 L HN 0.352 nan 8.230 nan 0.000 0.435 514 A N -0.561 122.114 122.820 -0.241 0.000 1.933 514 A HA -0.174 4.146 4.320 0.000 0.000 0.218 514 A C 2.247 179.626 177.584 -0.342 0.000 1.175 514 A CA 1.841 53.522 52.037 -0.595 0.000 0.628 514 A CB -0.877 17.501 19.000 -1.036 0.000 0.814 514 A HN 0.497 nan 8.150 nan 0.000 0.444 515 L N -0.483 120.618 121.223 -0.203 0.000 2.191 515 L HA -0.209 4.131 4.340 0.000 0.000 0.212 515 L C 2.000 178.836 176.870 -0.057 0.000 1.103 515 L CA 1.237 56.015 54.840 -0.103 0.000 0.769 515 L CB -0.617 41.391 42.059 -0.085 0.000 0.908 515 L HN 0.389 nan 8.230 nan 0.000 0.438 516 N N -0.792 117.874 118.700 -0.055 0.000 2.309 516 N HA -0.114 4.626 4.740 0.000 0.000 0.182 516 N C 0.776 176.327 175.510 0.067 0.000 1.018 516 N CA 0.446 53.487 53.050 -0.015 0.000 0.876 516 N CB -0.367 38.124 38.487 0.007 0.000 0.972 516 N HN 0.261 nan 8.380 nan 0.000 0.434 517 C N 1.802 121.170 119.300 0.113 0.000 2.634 517 C HA -0.036 4.424 4.460 0.000 0.000 0.418 517 C C 0.967 176.084 174.990 0.212 0.000 1.373 517 C CA -0.629 58.528 59.018 0.230 0.000 1.756 517 C CB -0.980 26.992 27.740 0.387 0.000 2.589 517 C HN 0.489 nan 8.230 nan 0.000 0.602 518 H N 4.242 123.387 119.070 0.125 0.000 3.220 518 H HA 0.270 4.826 4.556 -0.000 0.000 0.225 518 H C 0.067 175.448 175.328 0.089 0.000 1.869 518 H CA 0.505 56.600 56.048 0.078 0.000 1.428 518 H CB -0.223 29.572 29.762 0.056 0.000 1.792 518 H HN 0.735 nan 8.280 nan 0.000 0.595 519 S N 3.048 118.733 115.700 -0.025 0.000 2.543 519 S HA 0.297 4.767 4.470 0.000 0.000 0.274 519 S C -2.763 171.842 174.600 0.009 0.000 1.149 519 S CA -1.070 57.118 58.200 -0.019 0.000 0.866 519 S CB 1.423 64.668 63.200 0.075 0.000 1.111 519 S HN 0.336 nan 8.310 nan 0.000 0.457 520 P HA 0.214 nan 4.420 nan 0.000 0.266 520 P C -0.405 176.941 177.300 0.077 0.000 1.195 520 P CA -0.356 62.752 63.100 0.012 0.000 0.768 520 P CB 0.154 31.853 31.700 -0.001 0.000 0.838 521 I N 2.939 123.553 120.570 0.073 0.000 2.775 521 I HA -0.023 4.147 4.170 0.000 0.000 0.290 521 I C 0.203 176.394 176.117 0.123 0.000 1.203 521 I CA 0.866 62.236 61.300 0.117 0.000 1.433 521 I CB -0.529 37.489 38.000 0.029 0.000 1.354 521 I HN 0.357 nan 8.210 nan 0.000 0.579 522 N N 4.516 123.335 118.700 0.198 0.000 2.397 522 N HA 0.258 4.998 4.740 0.000 0.000 0.291 522 N C 0.146 175.770 175.510 0.189 0.000 1.065 522 N CA -0.535 52.601 53.050 0.143 0.000 0.884 522 N CB 1.227 39.770 38.487 0.094 0.000 1.551 522 N HN 0.507 nan 8.380 nan 0.000 0.487 523 E N 1.661 121.955 120.200 0.157 0.000 2.338 523 E HA -0.100 4.250 4.350 0.000 0.000 0.197 523 E C 0.209 177.043 176.600 0.389 0.000 1.007 523 E CA 1.018 57.550 56.400 0.221 0.000 0.849 523 E CB 0.176 29.973 29.700 0.162 0.000 0.774 523 E HN 0.584 nan 8.360 nan 0.000 0.506 524 K N 0.044 120.611 120.400 0.279 0.000 2.358 524 K HA 0.229 4.549 4.320 0.000 0.000 0.197 524 K C 0.635 177.372 176.600 0.228 0.000 1.025 524 K CA 0.420 56.847 56.287 0.234 0.000 1.104 524 K CB 1.041 33.606 32.500 0.108 0.000 0.855 524 K HN 0.097 nan 8.250 nan 0.000 0.531 525 G N 0.893 109.851 108.800 0.263 0.000 2.612 525 G HA2 0.137 4.097 3.960 0.000 0.000 0.686 525 G HA3 0.137 4.097 3.960 0.000 0.000 0.686 525 G C -1.285 173.386 174.900 -0.381 0.000 1.274 525 G CA -0.649 44.390 45.100 -0.102 0.000 0.849 525 G HN 0.320 nan 8.290 nan 0.000 0.595 526 A N -0.084 122.241 122.820 -0.825 0.000 2.609 526 A HA 0.911 5.231 4.320 0.000 0.000 0.291 526 A C -0.665 176.772 177.584 -0.245 0.000 1.096 526 A CA -0.147 51.650 52.037 -0.400 0.000 0.684 526 A CB 1.634 20.513 19.000 -0.202 0.000 1.282 526 A HN 1.041 nan 8.150 nan 0.000 0.412 527 E N 0.180 120.340 120.200 -0.067 0.000 2.248 527 E HA 0.584 4.934 4.350 0.000 0.000 0.267 527 E C -0.565 176.080 176.600 0.075 0.000 0.877 527 E CA -0.879 55.528 56.400 0.012 0.000 0.759 527 E CB 2.334 32.021 29.700 -0.021 0.000 1.182 527 E HN 0.907 nan 8.360 nan 0.000 0.418 528 A N 2.455 125.362 122.820 0.145 0.000 2.320 528 A HA 0.170 4.490 4.320 0.000 0.000 0.287 528 A C 0.698 178.391 177.584 0.182 0.000 1.181 528 A CA -0.302 51.852 52.037 0.195 0.000 0.831 528 A CB 0.304 19.481 19.000 0.295 0.000 1.102 528 A HN 0.789 nan 8.150 nan 0.000 0.513 529 E N 1.032 121.323 120.200 0.152 0.000 2.150 529 E HA -0.133 4.217 4.350 0.000 0.000 0.193 529 E C -0.343 176.340 176.600 0.138 0.000 0.985 529 E CA 1.049 57.524 56.400 0.125 0.000 0.814 529 E CB 0.264 30.018 29.700 0.090 0.000 0.752 529 E HN 0.691 nan 8.360 nan 0.000 0.466 530 D N -0.173 120.322 120.400 0.158 0.000 2.400 530 D HA -0.004 4.636 4.640 0.000 0.000 0.272 530 D C 0.690 176.985 176.300 -0.008 0.000 1.220 530 D CA -0.597 53.421 54.000 0.030 0.000 0.897 530 D CB -0.125 40.646 40.800 -0.049 0.000 1.134 530 D HN 0.199 nan 8.370 nan 0.000 0.507 531 W N 3.196 124.506 121.300 0.016 0.000 2.374 531 W HA -0.112 4.549 4.660 0.002 0.000 0.288 531 W C 0.826 177.335 176.519 -0.017 0.000 1.218 531 W CA 0.182 57.544 57.345 0.029 0.000 1.245 531 W CB -0.584 28.897 29.460 0.034 0.000 1.126 531 W HN 0.197 nan 8.180 nan 0.000 0.545 532 R N 0.957 120.939 120.500 -0.863 0.000 2.193 532 R HA -0.112 4.228 4.340 0.000 0.000 0.229 532 R C 2.258 178.310 176.300 -0.413 0.000 1.110 532 R CA 1.526 57.129 56.100 -0.828 0.000 0.988 532 R CB -0.367 29.368 30.300 -0.943 0.000 0.871 532 R HN 0.398 nan 8.270 nan 0.000 0.458 533 Q N 0.083 119.636 119.800 -0.412 0.000 2.472 533 Q HA 0.048 4.388 4.340 0.000 0.000 0.208 533 Q C 0.849 176.643 176.000 -0.343 0.000 0.958 533 Q CA 0.171 55.674 55.803 -0.500 0.000 0.932 533 Q CB 0.445 28.612 28.738 -0.952 0.000 1.007 533 Q HN 0.283 nan 8.270 nan 0.000 0.508 534 G N 1.220 109.952 108.800 -0.113 0.000 2.667 534 G HA2 0.053 4.013 3.960 0.000 0.000 0.250 534 G HA3 0.053 4.013 3.960 0.000 0.000 0.250 534 G C -0.451 174.432 174.900 -0.027 0.000 1.212 534 G CA -0.543 44.584 45.100 0.045 0.000 0.874 534 G HN 0.070 nan 8.290 nan 0.000 0.561 535 K N 1.705 122.068 120.400 -0.061 0.000 2.298 535 K HA 0.201 4.521 4.320 0.000 0.000 0.280 535 K C -2.158 174.432 176.600 -0.016 0.000 1.032 535 K CA -1.169 55.003 56.287 -0.191 0.000 0.958 535 K CB 1.121 33.344 32.500 -0.461 0.000 0.978 535 K HN 0.311 nan 8.250 nan 0.000 0.472 536 P HA 0.073 nan 4.420 nan 0.000 0.275 536 P C -0.712 176.739 177.300 0.252 0.000 1.228 536 P CA -0.341 62.857 63.100 0.163 0.000 0.786 536 P CB 0.868 32.666 31.700 0.162 0.000 0.927 537 V N 4.168 124.227 119.914 0.241 0.000 2.487 537 V HA 0.340 4.460 4.120 0.000 0.000 0.298 537 V C 0.775 177.047 176.094 0.297 0.000 1.028 537 V CA -0.812 61.625 62.300 0.227 0.000 0.860 537 V CB 1.421 33.328 31.823 0.140 0.000 0.991 537 V HN 0.449 nan 8.190 nan 0.000 0.427 538 R N 2.897 123.580 120.500 0.306 0.000 2.347 538 R HA 0.498 4.838 4.340 0.000 0.000 0.304 538 R C -0.893 175.618 176.300 0.352 0.000 1.072 538 R CA -0.263 56.095 56.100 0.431 0.000 0.980 538 R CB 1.193 31.697 30.300 0.339 0.000 0.986 538 R HN 0.514 nan 8.270 nan 0.000 0.448 539 V N 4.691 124.843 119.914 0.397 0.000 2.417 539 V HA 0.275 4.395 4.120 0.000 0.000 0.291 539 V C -0.086 176.119 176.094 0.185 0.000 1.024 539 V CA -0.725 61.659 62.300 0.140 0.000 0.861 539 V CB 1.895 33.672 31.823 -0.077 0.000 0.985 539 V HN 0.439 nan 8.190 nan 0.000 0.436 540 V N 6.097 126.046 119.914 0.059 0.000 2.459 540 V HA 0.532 4.652 4.120 0.000 0.000 0.295 540 V C 0.100 176.176 176.094 -0.029 0.000 1.029 540 V CA -0.783 61.576 62.300 0.098 0.000 0.874 540 V CB 1.902 33.763 31.823 0.064 0.000 0.985 540 V HN 0.784 nan 8.190 nan 0.000 0.438 541 R N 3.422 123.936 120.500 0.024 0.000 2.393 541 R HA 0.405 4.745 4.340 0.000 0.000 0.310 541 R C -0.360 175.954 176.300 0.024 0.000 0.968 541 R CA -0.525 55.562 56.100 -0.022 0.000 0.867 541 R CB 1.388 31.679 30.300 -0.014 0.000 1.124 541 R HN 0.739 nan 8.270 nan 0.000 0.450 542 N N 3.064 121.764 118.700 -0.000 0.000 2.417 542 N HA 0.052 4.792 4.740 0.000 0.000 0.300 542 N C 0.923 176.436 175.510 0.005 0.000 1.102 542 N CA -0.436 52.622 53.050 0.014 0.000 0.886 542 N CB 1.408 39.903 38.487 0.013 0.000 1.203 542 N HN 0.507 nan 8.380 nan 0.000 0.496 543 M N 2.504 122.105 119.600 0.002 0.000 2.346 543 M HA -0.008 4.472 4.480 0.000 0.000 0.263 543 M C 1.079 177.375 176.300 -0.005 0.000 1.064 543 M CA 1.468 56.764 55.300 -0.006 0.000 1.083 543 M CB -0.292 32.299 32.600 -0.015 0.000 1.399 543 M HN 0.384 nan 8.290 nan 0.000 0.435 544 K N 0.728 121.131 120.400 0.005 0.000 2.365 544 K HA 0.087 4.407 4.320 0.000 0.000 0.199 544 K C 2.006 178.619 176.600 0.022 0.000 1.045 544 K CA 0.956 57.251 56.287 0.013 0.000 0.962 544 K CB -0.496 32.020 32.500 0.026 0.000 0.759 544 K HN 0.659 nan 8.250 nan 0.000 0.469 545 G N 0.898 109.708 108.800 0.016 0.000 2.598 545 G HA2 -0.147 3.813 3.960 0.000 0.000 0.215 545 G HA3 -0.147 3.813 3.960 0.000 0.000 0.215 545 G C 1.353 176.262 174.900 0.015 0.000 1.131 545 G CA 0.565 45.679 45.100 0.024 0.000 0.785 545 G HN 0.382 nan 8.290 nan 0.000 0.539 546 G N 0.336 109.127 108.800 -0.015 0.000 2.559 546 G HA2 -0.113 3.847 3.960 0.000 0.000 0.216 546 G HA3 -0.113 3.847 3.960 0.000 0.000 0.216 546 G C 1.512 176.365 174.900 -0.079 0.000 1.126 546 G CA 0.866 45.940 45.100 -0.044 0.000 0.778 546 G HN 0.498 nan 8.290 nan 0.000 0.543 547 K N -0.202 120.139 120.400 -0.098 0.000 2.063 547 K HA -0.160 4.160 4.320 0.000 0.000 0.208 547 K C 1.667 178.015 176.600 -0.421 0.000 1.048 547 K CA 1.382 57.510 56.287 -0.265 0.000 0.928 547 K CB -0.101 32.217 32.500 -0.303 0.000 0.713 547 K HN 0.447 nan 8.250 nan 0.000 0.442 548 H N -2.219 116.835 119.070 -0.027 0.000 3.046 548 H HA 0.144 4.698 4.556 -0.003 0.000 0.262 548 H C -0.080 175.224 175.328 -0.040 0.000 1.044 548 H CA -0.017 56.016 56.048 -0.026 0.000 1.209 548 H CB 1.099 30.855 29.762 -0.011 0.000 1.507 548 H HN -0.015 nan 8.280 nan 0.000 0.507 549 S N 1.611 117.333 115.700 0.038 0.000 2.478 549 S HA 0.184 4.654 4.470 0.000 0.000 0.312 549 S C 1.052 175.572 174.600 -0.132 0.000 1.094 549 S CA -0.838 57.353 58.200 -0.015 0.000 1.081 549 S CB 1.424 64.638 63.200 0.023 0.000 1.007 549 S HN 0.464 nan 8.310 nan 0.000 0.475 550 K N 3.270 123.488 120.400 -0.303 0.000 2.486 550 K HA -0.008 4.312 4.320 0.000 0.000 0.194 550 K C 0.132 176.386 176.600 -0.577 0.000 1.033 550 K CA 0.951 56.978 56.287 -0.433 0.000 1.004 550 K CB -0.243 31.956 32.500 -0.501 0.000 0.798 550 K HN 0.677 nan 8.250 nan 0.000 0.495 551 Y N 1.546 121.664 120.300 -0.304 0.000 2.510 551 Y HA 0.270 4.820 4.550 -0.001 0.000 0.273 551 Y C 1.288 177.050 175.900 -0.230 0.000 1.119 551 Y CA -0.257 57.564 58.100 -0.465 0.000 1.286 551 Y CB -0.019 37.944 38.460 -0.829 0.000 1.061 551 Y HN 0.094 nan 8.280 nan 0.000 0.542 552 A N 2.812 125.606 122.820 -0.044 0.000 2.445 552 A HA 0.242 4.562 4.320 0.000 0.000 0.242 552 A C -2.000 175.590 177.584 0.010 0.000 1.075 552 A CA -1.177 50.852 52.037 -0.013 0.000 0.777 552 A CB -0.484 18.500 19.000 -0.025 0.000 1.013 552 A HN 0.037 nan 8.150 nan 0.000 0.493 553 P HA 0.210 nan 4.420 nan 0.000 0.272 553 P C 0.693 177.997 177.300 0.006 0.000 1.230 553 P CA 0.415 63.536 63.100 0.034 0.000 0.788 553 P CB 0.964 32.687 31.700 0.038 0.000 0.949 554 A N 1.457 124.279 122.820 0.003 0.000 1.902 554 A HA -0.084 4.236 4.320 0.000 0.000 0.217 554 A C 0.925 178.502 177.584 -0.012 0.000 1.181 554 A CA 1.493 53.526 52.037 -0.007 0.000 0.623 554 A CB -0.364 18.634 19.000 -0.002 0.000 0.818 554 A HN 0.595 nan 8.150 nan 0.000 0.443 555 E N -2.837 117.353 120.200 -0.016 0.000 2.416 555 E HA 0.481 4.831 4.350 0.000 0.000 0.273 555 E C 0.496 177.065 176.600 -0.051 0.000 0.935 555 E CA 0.054 56.434 56.400 -0.035 0.000 0.784 555 E CB 1.166 30.847 29.700 -0.032 0.000 1.301 555 E HN 0.692 nan 8.360 nan 0.000 0.454 556 G N 2.290 111.039 108.800 -0.084 0.000 2.564 556 G HA2 -0.266 3.694 3.960 0.000 0.000 0.273 556 G HA3 -0.266 3.694 3.960 0.000 0.000 0.273 556 G C -0.318 174.580 174.900 -0.004 0.000 1.242 556 G CA -0.117 44.926 45.100 -0.094 0.000 0.951 556 G HN 0.514 nan 8.290 nan 0.000 0.564 557 N N 0.403 119.147 118.700 0.073 0.000 2.238 557 N HA 0.609 5.349 4.740 0.000 0.000 0.302 557 N C -0.437 175.230 175.510 0.262 0.000 1.072 557 N CA -0.596 52.561 53.050 0.178 0.000 0.792 557 N CB 2.338 40.968 38.487 0.240 0.000 1.425 557 N HN 0.749 nan 8.380 nan 0.000 0.478 558 R N 1.622 122.274 120.500 0.253 0.000 2.564 558 R HA 0.185 4.525 4.340 0.000 0.000 0.284 558 R C -1.528 174.975 176.300 0.339 0.000 1.031 558 R CA -0.644 55.590 56.100 0.223 0.000 0.904 558 R CB 1.362 31.733 30.300 0.120 0.000 1.199 558 R HN 0.529 nan 8.270 nan 0.000 0.443 559 Y N 4.031 124.494 120.300 0.272 0.000 2.480 559 Y HA 0.155 4.705 4.550 -0.000 0.000 0.341 559 Y C -0.220 175.802 175.900 0.202 0.000 1.031 559 Y CA 0.041 58.313 58.100 0.287 0.000 1.295 559 Y CB 1.033 39.716 38.460 0.372 0.000 1.162 559 Y HN 0.672 nan 8.280 nan 0.000 0.523 560 D N 3.924 124.190 120.400 -0.223 0.000 2.398 560 D HA 0.306 4.946 4.640 0.000 0.000 0.210 560 D C 0.857 177.015 176.300 -0.236 0.000 1.094 560 D CA 1.115 55.048 54.000 -0.112 0.000 0.839 560 D CB 0.466 41.413 40.800 0.246 0.000 0.963 560 D HN 0.900 nan 8.370 nan 0.000 0.506 561 G N 0.520 108.860 108.800 -0.768 0.000 2.483 561 G HA2 -0.149 3.811 3.960 0.000 0.000 0.521 561 G HA3 -0.149 3.811 3.960 0.000 0.000 0.521 561 G C -0.990 174.009 174.900 0.165 0.000 1.278 561 G CA -0.951 43.904 45.100 -0.408 0.000 0.965 561 G HN -0.003 nan 8.290 nan 0.000 0.504 562 I N 1.080 121.763 120.570 0.188 0.000 2.371 562 I HA 0.492 4.662 4.170 0.000 0.000 0.290 562 I C 0.154 176.400 176.117 0.215 0.000 1.028 562 I CA -0.271 61.193 61.300 0.275 0.000 1.345 562 I CB 0.097 38.214 38.000 0.196 0.000 1.407 562 I HN 0.484 nan 8.210 nan 0.000 0.501 563 Y N 5.043 125.450 120.300 0.179 0.000 2.598 563 Y HA 0.524 5.074 4.550 0.000 0.000 0.340 563 Y C 0.151 176.146 175.900 0.158 0.000 1.038 563 Y CA -0.960 57.239 58.100 0.164 0.000 1.100 563 Y CB 2.327 40.864 38.460 0.127 0.000 1.281 563 Y HN 0.370 nan 8.280 nan 0.000 0.488 564 K N 0.677 121.284 120.400 0.344 0.000 2.435 564 K HA 0.570 4.890 4.320 0.000 0.000 0.251 564 K C -1.633 175.106 176.600 0.232 0.000 0.954 564 K CA -1.034 55.437 56.287 0.307 0.000 0.820 564 K CB 2.595 35.357 32.500 0.436 0.000 1.292 564 K HN 0.278 nan 8.250 nan 0.000 0.436 565 V N 3.376 123.415 119.914 0.208 0.000 2.405 565 V HA -0.003 4.117 4.120 0.000 0.000 0.264 565 V C 1.165 177.408 176.094 0.249 0.000 1.048 565 V CA -0.091 62.331 62.300 0.203 0.000 0.966 565 V CB 0.859 32.819 31.823 0.229 0.000 1.015 565 V HN 0.666 nan 8.190 nan 0.000 0.477 566 V N 4.596 124.602 119.914 0.154 0.000 2.407 566 V HA 0.004 4.124 4.120 0.000 0.000 0.245 566 V C 0.806 177.010 176.094 0.184 0.000 1.041 566 V CA 1.631 63.999 62.300 0.113 0.000 1.040 566 V CB -0.623 31.103 31.823 -0.162 0.000 0.671 566 V HN 1.039 nan 8.190 nan 0.000 0.455 567 K N -0.041 120.510 120.400 0.253 0.000 2.607 567 K HA 0.500 4.820 4.320 0.000 0.000 0.287 567 K C -1.669 175.230 176.600 0.498 0.000 0.996 567 K CA -0.881 55.577 56.287 0.286 0.000 0.876 567 K CB 1.897 34.476 32.500 0.131 0.000 1.496 567 K HN 0.146 nan 8.250 nan 0.000 0.415 568 Y N -1.961 118.543 120.300 0.340 0.000 2.571 568 Y HA 0.831 5.381 4.550 -0.001 0.000 0.341 568 Y C -1.776 174.394 175.900 0.451 0.000 1.076 568 Y CA -1.093 57.148 58.100 0.234 0.000 1.029 568 Y CB 1.545 39.920 38.460 -0.142 0.000 1.308 568 Y HN 0.966 nan 8.280 nan 0.000 0.461 569 W N 1.383 122.727 121.300 0.072 0.000 3.275 569 W HA 0.823 5.481 4.660 -0.002 0.000 0.306 569 W C -3.569 172.722 176.519 -0.380 0.000 1.259 569 W CA -2.257 55.040 57.345 -0.080 0.000 1.194 569 W CB 1.260 30.637 29.460 -0.139 0.000 1.375 569 W HN 0.468 nan 8.180 nan 0.000 0.564 570 P HA 0.380 nan 4.420 nan 0.000 0.288 570 P C -1.315 175.742 177.300 -0.405 0.000 1.267 570 P CA 0.090 62.552 63.100 -1.064 0.000 0.815 570 P CB 2.525 33.489 31.700 -1.226 0.000 0.989 571 E N 1.012 120.990 120.200 -0.371 0.000 2.375 571 E HA 0.296 4.646 4.350 0.000 0.000 0.280 571 E C -0.990 175.539 176.600 -0.118 0.000 0.972 571 E CA -0.960 55.369 56.400 -0.118 0.000 0.782 571 E CB 2.068 31.785 29.700 0.028 0.000 1.229 571 E HN 0.242 nan 8.360 nan 0.000 0.439 572 R N 1.760 122.225 120.500 -0.059 0.000 2.449 572 R HA 0.287 4.627 4.340 0.000 0.000 0.296 572 R C 0.204 176.487 176.300 -0.028 0.000 1.047 572 R CA 0.501 56.571 56.100 -0.049 0.000 1.018 572 R CB 0.405 30.672 30.300 -0.055 0.000 0.962 572 R HN 0.571 nan 8.270 nan 0.000 0.428 573 G N 2.386 111.180 108.800 -0.011 0.000 2.621 573 G HA2 0.027 3.987 3.960 0.000 0.000 0.271 573 G HA3 0.027 3.987 3.960 0.000 0.000 0.271 573 G C 0.083 174.986 174.900 0.005 0.000 1.236 573 G CA -0.557 44.548 45.100 0.009 0.000 0.958 573 G HN 0.704 nan 8.290 nan 0.000 0.512 574 K N -0.494 119.912 120.400 0.011 0.000 2.211 574 K HA -0.142 4.178 4.320 0.000 0.000 0.204 574 K C 2.792 179.393 176.600 0.002 0.000 1.047 574 K CA 1.689 57.977 56.287 0.001 0.000 0.935 574 K CB -0.065 32.434 32.500 -0.003 0.000 0.728 574 K HN 0.472 nan 8.250 nan 0.000 0.452 575 S N -0.700 115.022 115.700 0.036 0.000 2.453 575 S HA 0.010 4.480 4.470 0.000 0.000 0.231 575 S C 1.591 176.163 174.600 -0.046 0.000 1.005 575 S CA 0.746 58.991 58.200 0.076 0.000 0.949 575 S CB 0.047 63.386 63.200 0.231 0.000 0.774 575 S HN 0.467 nan 8.310 nan 0.000 0.510 576 G N -0.136 108.590 108.800 -0.123 0.000 2.176 576 G HA2 -0.180 3.780 3.960 0.000 0.000 0.232 576 G HA3 -0.180 3.780 3.960 0.000 0.000 0.232 576 G C -0.134 174.465 174.900 -0.500 0.000 0.986 576 G CA -0.047 44.855 45.100 -0.329 0.000 0.643 576 G HN 0.479 nan 8.290 nan 0.000 0.522 577 F N 0.236 120.174 119.950 -0.020 0.000 2.470 577 F HA 0.699 5.227 4.527 0.001 0.000 0.329 577 F C 0.784 176.561 175.800 -0.038 0.000 1.072 577 F CA -1.121 56.867 58.000 -0.020 0.000 0.989 577 F CB 1.387 40.382 39.000 -0.007 0.000 1.193 577 F HN 0.109 nan 8.300 nan 0.000 0.481 578 L N 3.955 125.262 121.223 0.140 0.000 2.490 578 L HA 0.447 4.787 4.340 0.000 0.000 0.274 578 L C -0.651 176.212 176.870 -0.012 0.000 1.201 578 L CA -0.375 54.460 54.840 -0.008 0.000 0.869 578 L CB 0.287 42.312 42.059 -0.056 0.000 1.123 578 L HN 0.533 nan 8.230 nan 0.000 0.484 579 V N 1.294 121.137 119.914 -0.117 0.000 2.914 579 V HA 0.508 4.628 4.120 0.000 0.000 0.314 579 V C -1.029 174.879 176.094 -0.310 0.000 1.084 579 V CA -0.974 61.273 62.300 -0.089 0.000 0.963 579 V CB 1.489 33.304 31.823 -0.012 0.000 1.025 579 V HN 0.839 nan 8.190 nan 0.000 0.432 580 W N 2.250 123.490 121.300 -0.099 0.000 2.316 580 W HA 0.712 5.373 4.660 0.002 0.000 0.311 580 W C 0.631 176.926 176.519 -0.373 0.000 1.217 580 W CA -0.177 57.026 57.345 -0.237 0.000 1.199 580 W CB 1.177 30.577 29.460 -0.099 0.000 1.202 580 W HN 0.492 nan 8.180 nan 0.000 0.528 581 R N 2.999 123.136 120.500 -0.606 0.000 2.670 581 R HA 0.557 4.897 4.340 0.000 0.000 0.289 581 R C -1.668 174.101 176.300 -0.885 0.000 0.965 581 R CA -1.265 54.366 56.100 -0.783 0.000 0.899 581 R CB 2.064 31.517 30.300 -1.411 0.000 1.173 581 R HN 0.446 nan 8.270 nan 0.000 0.456 582 Y N 1.470 121.653 120.300 -0.197 0.000 2.386 582 Y HA 0.300 4.850 4.550 -0.001 0.000 0.334 582 Y C -0.279 175.704 175.900 0.138 0.000 1.002 582 Y CA -0.806 57.348 58.100 0.090 0.000 1.068 582 Y CB 1.942 40.483 38.460 0.134 0.000 1.203 582 Y HN 0.292 nan 8.280 nan 0.000 0.443 583 L N 5.614 127.073 121.223 0.393 0.000 2.268 583 L HA 0.454 4.794 4.340 0.000 0.000 0.289 583 L C -1.432 175.459 176.870 0.035 0.000 1.064 583 L CA -0.582 54.404 54.840 0.244 0.000 0.824 583 L CB 0.261 42.476 42.059 0.260 0.000 1.202 583 L HN 0.646 nan 8.230 nan 0.000 0.433 584 L N 5.893 126.977 121.223 -0.232 0.000 2.295 584 L HA 0.521 4.861 4.340 0.000 0.000 0.285 584 L C -0.039 176.716 176.870 -0.193 0.000 1.035 584 L CA -0.003 54.617 54.840 -0.367 0.000 0.806 584 L CB 1.580 43.031 42.059 -1.015 0.000 1.214 584 L HN 0.544 nan 8.230 nan 0.000 0.426 585 R N 2.448 122.918 120.500 -0.051 0.000 2.621 585 R HA 0.489 4.829 4.340 0.000 0.000 0.292 585 R C -0.609 175.683 176.300 -0.013 0.000 0.969 585 R CA -0.913 55.128 56.100 -0.097 0.000 0.887 585 R CB 1.430 31.316 30.300 -0.690 0.000 1.180 585 R HN 0.550 nan 8.270 nan 0.000 0.450 586 R N 1.765 122.133 120.500 -0.219 0.000 2.537 586 R HA 0.006 4.346 4.340 0.000 0.000 0.280 586 R C -0.983 175.280 176.300 -0.062 0.000 1.058 586 R CA 0.403 56.131 56.100 -0.619 0.000 1.057 586 R CB 0.536 30.412 30.300 -0.706 0.000 0.973 586 R HN 0.481 nan 8.270 nan 0.000 0.438 587 D N 2.677 123.047 120.400 -0.050 0.000 2.517 587 D HA 0.192 4.832 4.640 0.000 0.000 0.263 587 D C -1.886 174.406 176.300 -0.014 0.000 1.233 587 D CA -0.268 53.762 54.000 0.050 0.000 0.849 587 D CB 0.420 41.280 40.800 0.099 0.000 1.261 587 D HN 0.433 nan 8.370 nan 0.000 0.516 588 D N 0.554 120.924 120.400 -0.049 0.000 2.990 588 D HA 0.100 4.740 4.640 0.000 0.000 0.227 588 D C 1.103 177.376 176.300 -0.046 0.000 1.249 588 D CA -0.282 53.693 54.000 -0.041 0.000 0.891 588 D CB 1.988 42.747 40.800 -0.068 0.000 1.647 588 D HN 0.188 nan 8.370 nan 0.000 0.530 589 T N -0.036 114.503 114.554 -0.026 0.000 3.055 589 T HA 0.073 4.423 4.350 0.000 0.000 0.265 589 T C 0.640 175.317 174.700 -0.039 0.000 1.111 589 T CA 0.427 62.510 62.100 -0.028 0.000 1.118 589 T CB 0.127 68.986 68.868 -0.014 0.000 0.909 589 T HN 0.289 nan 8.240 nan 0.000 0.501 590 E N 3.007 123.181 120.200 -0.042 0.000 2.354 590 E HA 0.280 4.630 4.350 0.000 0.000 0.269 590 E C -2.480 174.056 176.600 -0.107 0.000 1.036 590 E CA -2.337 54.029 56.400 -0.058 0.000 0.876 590 E CB 0.499 30.175 29.700 -0.039 0.000 1.009 590 E HN 0.282 nan 8.360 nan 0.000 0.416 591 P HA -0.041 nan 4.420 nan 0.000 0.269 591 P C -0.838 176.294 177.300 -0.281 0.000 1.209 591 P CA 0.158 63.151 63.100 -0.179 0.000 0.776 591 P CB 0.453 32.064 31.700 -0.149 0.000 0.876 592 E N 3.594 123.523 120.200 -0.452 0.000 2.366 592 E HA 0.010 4.360 4.350 0.000 0.000 0.266 592 E C -1.522 174.625 176.600 -0.755 0.000 1.015 592 E CA -1.264 54.632 56.400 -0.840 0.000 0.906 592 E CB 0.017 28.810 29.700 -1.513 0.000 0.979 592 E HN 0.353 nan 8.360 nan 0.000 0.443 593 P HA -0.181 nan 4.420 nan 0.000 0.218 593 P C 0.530 177.800 177.300 -0.049 0.000 1.146 593 P CA 1.120 64.124 63.100 -0.160 0.000 0.813 593 P CB 0.000 31.708 31.700 0.012 0.000 0.778 594 W N -0.332 121.009 121.300 0.067 0.000 3.047 594 W HA 0.154 4.816 4.660 0.003 0.000 0.250 594 W C 0.417 176.976 176.519 0.066 0.000 1.314 594 W CA 0.344 57.735 57.345 0.077 0.000 1.540 594 W CB -1.868 27.679 29.460 0.146 0.000 1.127 594 W HN -0.183 nan 8.180 nan 0.000 0.679 595 T N -1.686 112.734 114.554 -0.224 0.000 2.847 595 T HA 0.246 4.596 4.350 0.000 0.000 0.279 595 T C 1.260 175.937 174.700 -0.038 0.000 0.984 595 T CA -0.414 61.632 62.100 -0.090 0.000 0.988 595 T CB 1.908 70.655 68.868 -0.201 0.000 1.040 595 T HN 0.260 nan 8.240 nan 0.000 0.528 596 R N 0.285 120.782 120.500 -0.005 0.000 2.083 596 R HA -0.169 4.171 4.340 0.000 0.000 0.237 596 R C 2.290 178.572 176.300 -0.030 0.000 1.137 596 R CA 2.068 58.165 56.100 -0.005 0.000 0.951 596 R CB -0.403 29.901 30.300 0.006 0.000 0.851 596 R HN 0.923 nan 8.270 nan 0.000 0.434 597 E N -1.011 119.159 120.200 -0.051 0.000 2.110 597 E HA -0.129 4.221 4.350 0.000 0.000 0.193 597 E C 1.811 178.363 176.600 -0.081 0.000 0.988 597 E CA 1.240 57.603 56.400 -0.060 0.000 0.804 597 E CB -0.230 29.430 29.700 -0.067 0.000 0.745 597 E HN 0.580 nan 8.360 nan 0.000 0.458 598 G N 0.993 109.718 108.800 -0.124 0.000 2.402 598 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 598 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 598 G C 1.470 176.322 174.900 -0.080 0.000 1.162 598 G CA 0.762 45.779 45.100 -0.139 0.000 0.777 598 G HN 0.167 nan 8.290 nan 0.000 0.539 599 K N 0.183 120.552 120.400 -0.052 0.000 2.063 599 K HA -0.099 4.221 4.320 0.000 0.000 0.208 599 K C 2.160 178.746 176.600 -0.023 0.000 1.048 599 K CA 1.424 57.699 56.287 -0.021 0.000 0.928 599 K CB -0.192 32.308 32.500 0.000 0.000 0.713 599 K HN 0.329 nan 8.250 nan 0.000 0.442 600 D N 0.616 121.000 120.400 -0.026 0.000 2.097 600 D HA -0.197 4.443 4.640 0.000 0.000 0.195 600 D C 2.026 178.310 176.300 -0.027 0.000 0.989 600 D CA 1.236 55.222 54.000 -0.023 0.000 0.827 600 D CB 0.087 40.874 40.800 -0.022 0.000 0.966 600 D HN -0.057 nan 8.370 nan 0.000 0.456 601 R N -0.133 120.345 120.500 -0.037 0.000 2.091 601 R HA -0.071 4.269 4.340 0.000 0.000 0.238 601 R C 2.141 178.421 176.300 -0.033 0.000 1.136 601 R CA 2.078 58.156 56.100 -0.036 0.000 0.959 601 R CB -1.075 29.196 30.300 -0.048 0.000 0.856 601 R HN 0.153 nan 8.270 nan 0.000 0.437 602 T N 0.403 114.934 114.554 -0.037 0.000 2.720 602 T HA -0.153 4.197 4.350 0.000 0.000 0.268 602 T C 1.747 176.430 174.700 -0.029 0.000 1.037 602 T CA 1.621 63.699 62.100 -0.036 0.000 1.144 602 T CB -0.270 68.577 68.868 -0.036 0.000 0.864 602 T HN 0.313 nan 8.240 nan 0.000 0.444 603 R N 0.620 121.107 120.500 -0.023 0.000 2.073 603 R HA -0.087 4.253 4.340 0.000 0.000 0.234 603 R C 2.509 178.799 176.300 -0.016 0.000 1.134 603 R CA 1.260 57.350 56.100 -0.017 0.000 0.952 603 R CB -0.111 30.182 30.300 -0.013 0.000 0.850 603 R HN 0.401 nan 8.270 nan 0.000 0.433 604 Q N 0.256 120.046 119.800 -0.017 0.000 2.167 604 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 604 Q C 2.126 178.118 176.000 -0.014 0.000 0.970 604 Q CA 1.049 56.844 55.803 -0.014 0.000 0.855 604 Q CB 0.039 28.769 28.738 -0.014 0.000 0.911 604 Q HN 0.442 nan 8.270 nan 0.000 0.438 605 L N -0.623 120.589 121.223 -0.018 0.000 2.492 605 L HA 0.070 4.410 4.340 0.000 0.000 0.223 605 L C 1.140 177.997 176.870 -0.021 0.000 1.132 605 L CA 0.507 55.337 54.840 -0.018 0.000 0.850 605 L CB -0.276 41.771 42.059 -0.020 0.000 0.966 605 L HN 0.336 nan 8.230 nan 0.000 0.454 606 G N 0.970 109.757 108.800 -0.022 0.000 2.176 606 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 606 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 606 G C 0.178 175.058 174.900 -0.033 0.000 1.024 606 G CA -0.203 44.884 45.100 -0.022 0.000 0.755 606 G HN 0.236 nan 8.290 nan 0.000 0.507 607 L N 1.205 122.400 121.223 -0.047 0.000 2.410 607 L HA 0.547 4.887 4.340 0.000 0.000 0.273 607 L C 1.149 177.974 176.870 -0.075 0.000 1.152 607 L CA 0.546 55.340 54.840 -0.076 0.000 0.855 607 L CB 0.746 42.748 42.059 -0.095 0.000 1.129 607 L HN 0.460 nan 8.230 nan 0.000 0.463 608 T N 0.258 114.757 114.554 -0.092 0.000 2.901 608 T HA 0.506 4.856 4.350 0.000 0.000 0.293 608 T C -0.398 174.219 174.700 -0.139 0.000 1.084 608 T CA -1.048 61.007 62.100 -0.075 0.000 1.008 608 T CB 1.686 70.541 68.868 -0.021 0.000 1.170 608 T HN 0.396 nan 8.240 nan 0.000 0.509 609 M N 2.938 122.457 119.600 -0.136 0.000 2.269 609 M HA 0.223 4.703 4.480 0.000 0.000 0.350 609 M C -0.256 175.839 176.300 -0.342 0.000 1.429 609 M CA 0.183 55.308 55.300 -0.291 0.000 1.063 609 M CB 0.065 32.461 32.600 -0.339 0.000 1.841 609 M HN 0.490 nan 8.290 nan 0.000 0.455 610 Q N 5.106 124.688 119.800 -0.365 0.000 2.279 610 Q HA 0.285 4.625 4.340 0.000 0.000 0.256 610 Q C -1.495 174.349 176.000 -0.259 0.000 0.937 610 Q CA 0.190 55.880 55.803 -0.188 0.000 0.933 610 Q CB 0.555 29.244 28.738 -0.081 0.000 1.189 610 Q HN 0.711 nan 8.270 nan 0.000 0.417 611 Y N 1.398 121.760 120.300 0.103 0.000 2.528 611 Y HA 0.403 4.953 4.550 -0.000 0.000 0.335 611 Y C -1.758 174.242 175.900 0.165 0.000 1.093 611 Y CA -2.539 55.652 58.100 0.152 0.000 1.134 611 Y CB 0.677 39.207 38.460 0.116 0.000 1.253 611 Y HN 0.462 nan 8.280 nan 0.000 0.478 612 P HA 0.021 nan 4.420 nan 0.000 0.267 612 P C -0.568 176.831 177.300 0.165 0.000 1.200 612 P CA 0.043 63.274 63.100 0.219 0.000 0.772 612 P CB 0.618 32.418 31.700 0.166 0.000 0.855 613 E N 0.000 120.266 120.200 0.111 0.000 2.725 613 E HA 0.000 4.350 4.350 0.000 0.000 0.291 613 E CA 0.000 56.448 56.400 0.080 0.000 0.976 613 E CB 0.000 29.737 29.700 0.061 0.000 0.812 613 E HN 0.000 nan 8.360 nan 0.000 0.440