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_B 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 QLGLTMQYP 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 0.000 174.578 174.600 -0.037 0.000 1.055 404 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 404 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 405 G N 3.460 112.235 108.800 -0.041 0.000 2.660 405 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.321 405 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.321 405 G C 0.628 175.446 174.900 -0.135 0.000 1.246 405 G CA 1.029 46.087 45.100 -0.071 0.000 1.000 405 G HN 0.538 nan 8.290 nan 0.000 0.550 406 M N 1.834 121.302 119.600 -0.220 0.000 2.431 406 M HA 0.376 4.855 4.480 -0.001 0.000 0.237 406 M C 2.612 178.798 176.300 -0.191 0.000 1.130 406 M CA 0.962 56.065 55.300 -0.328 0.000 1.002 406 M CB -0.552 31.553 32.600 -0.825 0.000 1.524 406 M HN 0.737 nan 8.290 nan 0.000 0.482 407 A N -0.380 122.371 122.820 -0.114 0.000 1.933 407 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 407 A C 1.753 179.278 177.584 -0.098 0.000 1.175 407 A CA 1.354 53.339 52.037 -0.086 0.000 0.628 407 A CB -0.403 18.568 19.000 -0.049 0.000 0.814 407 A HN 0.581 nan 8.150 nan 0.000 0.444 408 C N -0.675 118.581 119.300 -0.074 0.000 2.976 408 C HA 0.477 4.937 4.460 -0.001 0.000 0.274 408 C C 0.402 175.384 174.990 -0.013 0.000 1.487 408 C CA -0.842 58.150 59.018 -0.044 0.000 1.789 408 C CB -1.100 26.623 27.740 -0.030 0.000 2.771 408 C HN 0.240 nan 8.230 nan 0.000 0.551 409 V N 1.462 121.366 119.914 -0.018 0.000 2.644 409 V HA 0.717 4.836 4.120 -0.001 0.000 0.295 409 V C 0.935 177.093 176.094 0.107 0.000 1.053 409 V CA 0.343 62.648 62.300 0.009 0.000 0.987 409 V CB 1.438 33.232 31.823 -0.048 0.000 1.006 409 V HN 0.547 nan 8.190 nan 0.000 0.472 410 G N 3.024 111.855 108.800 0.051 0.000 2.753 410 G HA2 0.544 4.503 3.960 -0.001 0.000 0.285 410 G HA3 0.544 4.503 3.960 -0.001 0.000 0.285 410 G C -0.457 174.420 174.900 -0.038 0.000 1.344 410 G CA -1.035 44.067 45.100 0.004 0.000 1.050 410 G HN 0.624 nan 8.290 nan 0.000 0.532 411 R N -1.045 119.394 120.500 -0.102 0.000 2.641 411 R HA 0.308 4.648 4.340 -0.001 0.000 0.269 411 R C 1.316 177.585 176.300 -0.051 0.000 1.074 411 R CA 0.533 56.582 56.100 -0.086 0.000 1.133 411 R CB 0.670 30.894 30.300 -0.126 0.000 1.029 411 R HN 0.628 nan 8.270 nan 0.000 0.488 412 T N -3.218 111.317 114.554 -0.032 0.000 3.022 412 T HA 0.060 4.409 4.350 -0.001 0.000 0.250 412 T C 0.774 175.462 174.700 -0.021 0.000 1.060 412 T CA 0.104 62.193 62.100 -0.019 0.000 1.013 412 T CB 0.507 69.376 68.868 0.000 0.000 0.982 412 T HN 0.506 nan 8.240 nan 0.000 0.508 413 T N 0.192 114.727 114.554 -0.031 0.000 2.731 413 T HA 0.526 4.875 4.350 -0.001 0.000 0.300 413 T C -2.399 172.268 174.700 -0.055 0.000 1.283 413 T CA -0.721 61.359 62.100 -0.033 0.000 1.005 413 T CB 2.355 71.214 68.868 -0.015 0.000 1.420 413 T HN 0.337 nan 8.240 nan 0.000 0.503 414 E N 0.105 120.272 120.200 -0.055 0.000 2.356 414 E HA 0.488 4.837 4.350 -0.001 0.000 0.275 414 E C -1.236 175.325 176.600 -0.066 0.000 0.904 414 E CA -0.786 55.570 56.400 -0.074 0.000 0.757 414 E CB 1.898 31.551 29.700 -0.078 0.000 1.232 414 E HN 0.762 nan 8.360 nan 0.000 0.442 415 C N 3.441 122.693 119.300 -0.080 0.000 2.566 415 C HA 0.317 4.776 4.460 -0.001 0.000 0.393 415 C C 1.487 176.430 174.990 -0.078 0.000 1.309 415 C CA 0.565 59.538 59.018 -0.075 0.000 1.801 415 C CB -0.894 26.793 27.740 -0.090 0.000 2.493 415 C HN 0.783 nan 8.230 nan 0.000 0.575 416 T N 2.538 117.052 114.554 -0.067 0.000 3.003 416 T HA 0.062 4.412 4.350 -0.001 0.000 0.261 416 T C 1.517 176.174 174.700 -0.072 0.000 1.003 416 T CA 0.225 62.286 62.100 -0.065 0.000 0.917 416 T CB -0.208 68.631 68.868 -0.049 0.000 1.084 416 T HN 0.697 nan 8.240 nan 0.000 0.522 417 I N 2.420 122.942 120.570 -0.081 0.000 2.546 417 I HA 0.077 4.246 4.170 -0.001 0.000 0.255 417 I C 0.265 176.301 176.117 -0.134 0.000 1.163 417 I CA 0.633 61.880 61.300 -0.089 0.000 1.457 417 I CB 0.307 38.259 38.000 -0.079 0.000 1.092 417 I HN 0.298 nan 8.210 nan 0.000 0.434 418 V N -2.722 117.086 119.914 -0.176 0.000 3.078 418 V HA 0.640 4.760 4.120 -0.001 0.000 0.311 418 V C -2.769 173.236 176.094 -0.148 0.000 1.138 418 V CA -1.914 60.248 62.300 -0.229 0.000 1.007 418 V CB 1.141 32.628 31.823 -0.559 0.000 1.045 418 V HN -0.141 nan 8.190 nan 0.000 0.432 419 P HA 0.318 nan 4.420 nan 0.000 0.274 419 P C 0.719 177.938 177.300 -0.134 0.000 1.256 419 P CA 0.256 63.299 63.100 -0.096 0.000 0.795 419 P CB 1.308 32.964 31.700 -0.073 0.000 1.038 420 A N 1.713 124.443 122.820 -0.151 0.000 2.019 420 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 420 A C 1.337 178.655 177.584 -0.444 0.000 1.164 420 A CA 1.680 53.611 52.037 -0.176 0.000 0.644 420 A CB -1.298 17.640 19.000 -0.104 0.000 0.805 420 A HN 0.728 nan 8.150 nan 0.000 0.449 421 N N -0.517 117.858 118.700 -0.542 0.000 2.327 421 N HA 0.033 4.772 4.740 -0.001 0.000 0.231 421 N C -0.087 174.928 175.510 -0.825 0.000 1.130 421 N CA -0.329 52.085 53.050 -1.061 0.000 0.845 421 N CB -1.057 37.129 38.487 -0.501 0.000 1.073 421 N HN 0.559 nan 8.380 nan 0.000 0.496 422 H N 0.446 119.153 119.070 -0.606 0.000 2.848 422 H HA 0.232 4.787 4.556 -0.001 0.000 0.317 422 H C -0.882 174.301 175.328 -0.241 0.000 1.046 422 H CA -0.159 55.718 56.048 -0.284 0.000 1.470 422 H CB 0.087 29.758 29.762 -0.151 0.000 1.483 422 H HN -0.035 nan 8.280 nan 0.000 0.548 423 F N 4.350 124.063 119.950 -0.395 0.000 2.404 423 F HA 0.465 4.991 4.527 -0.001 0.000 0.345 423 F C 1.247 176.714 175.800 -0.556 0.000 1.110 423 F CA 1.052 58.899 58.000 -0.256 0.000 1.130 423 F CB 1.277 40.224 39.000 -0.089 0.000 1.129 423 F HN 0.959 nan 8.300 nan 0.000 0.500 424 G N 3.419 112.222 108.800 0.006 0.000 2.434 424 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.671 424 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.671 424 G C -3.269 171.775 174.900 0.240 0.000 1.280 424 G CA -1.545 43.607 45.100 0.087 0.000 0.975 424 G HN 0.422 nan 8.290 nan 0.000 0.510 425 P HA 0.388 nan 4.420 nan 0.000 0.269 425 P C 0.239 177.673 177.300 0.223 0.000 1.215 425 P CA -0.391 62.861 63.100 0.253 0.000 0.780 425 P CB 0.384 32.238 31.700 0.257 0.000 0.898 426 I N 3.501 124.100 120.570 0.048 0.000 2.396 426 I HA 0.169 4.338 4.170 -0.001 0.000 0.289 426 I C -2.008 174.103 176.117 -0.009 0.000 1.056 426 I CA -2.944 58.339 61.300 -0.029 0.000 1.365 426 I CB -0.224 37.732 38.000 -0.073 0.000 1.407 426 I HN 0.147 nan 8.210 nan 0.000 0.509 427 P HA 0.159 nan 4.420 nan 0.000 0.264 427 P C 0.891 178.193 177.300 0.003 0.000 1.193 427 P CA 0.571 63.669 63.100 -0.005 0.000 0.763 427 P CB 0.581 32.261 31.700 -0.033 0.000 0.810 428 G N 1.526 110.342 108.800 0.026 0.000 2.176 428 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.253 428 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.253 428 G C -0.069 174.859 174.900 0.047 0.000 0.979 428 G CA -0.104 45.014 45.100 0.029 0.000 0.641 428 G HN 0.520 nan 8.290 nan 0.000 0.530 429 V N 3.123 123.074 119.914 0.063 0.000 2.289 429 V HA 0.429 4.549 4.120 -0.001 0.000 0.272 429 V C -1.576 174.610 176.094 0.154 0.000 1.026 429 V CA -1.313 61.044 62.300 0.096 0.000 0.807 429 V CB 1.481 33.365 31.823 0.102 0.000 1.044 429 V HN 0.257 nan 8.190 nan 0.000 0.443 430 P HA 0.215 nan 4.420 nan 0.000 0.274 430 P C 0.075 177.546 177.300 0.284 0.000 1.237 430 P CA -0.102 63.105 63.100 0.178 0.000 0.793 430 P CB 1.211 32.957 31.700 0.076 0.000 0.977 431 V N 1.592 121.642 119.914 0.226 0.000 2.644 431 V HA 0.181 4.300 4.120 -0.001 0.000 0.305 431 V C 1.810 177.907 176.094 0.006 0.000 1.053 431 V CA 2.228 64.539 62.300 0.019 0.000 1.186 431 V CB -0.559 31.177 31.823 -0.145 0.000 0.895 431 V HN 1.116 nan 8.190 nan 0.000 0.490 432 G N 3.457 112.254 108.800 -0.005 0.000 2.213 432 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.226 432 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.226 432 G C 0.313 175.163 174.900 -0.083 0.000 0.992 432 G CA 0.001 45.082 45.100 -0.031 0.000 0.632 432 G HN 0.776 nan 8.290 nan 0.000 0.511 433 T N 1.864 116.351 114.554 -0.111 0.000 2.940 433 T HA 0.528 4.877 4.350 -0.001 0.000 0.309 433 T C 0.422 174.720 174.700 -0.669 0.000 1.056 433 T CA 0.720 62.573 62.100 -0.411 0.000 1.137 433 T CB 0.776 69.361 68.868 -0.473 0.000 0.976 433 T HN 0.329 nan 8.240 nan 0.000 0.547 434 M N 3.028 122.143 119.600 -0.809 0.000 2.393 434 M HA 0.469 4.949 4.480 -0.001 0.000 0.299 434 M C -1.201 174.704 176.300 -0.659 0.000 1.103 434 M CA -0.556 54.415 55.300 -0.549 0.000 0.910 434 M CB 2.368 34.803 32.600 -0.276 0.000 1.659 434 M HN 0.541 nan 8.290 nan 0.000 0.445 435 W N 0.980 122.234 121.300 -0.077 0.000 2.915 435 W HA 0.407 5.066 4.660 -0.001 0.000 0.337 435 W C 0.388 176.796 176.519 -0.185 0.000 1.102 435 W CA -0.833 56.443 57.345 -0.115 0.000 1.224 435 W CB 1.542 30.989 29.460 -0.022 0.000 1.416 435 W HN 0.680 nan 8.180 nan 0.000 0.503 436 R N 1.348 121.791 120.500 -0.096 0.000 2.075 436 R HA 0.031 4.371 4.340 -0.001 0.000 0.232 436 R C -0.045 176.008 176.300 -0.412 0.000 1.126 436 R CA 1.459 57.345 56.100 -0.355 0.000 0.963 436 R CB -0.310 29.669 30.300 -0.536 0.000 0.858 436 R HN 0.257 nan 8.270 nan 0.000 0.435 437 F N -0.245 119.771 119.950 0.111 0.000 2.522 437 F HA 0.460 4.986 4.527 -0.001 0.000 0.324 437 F C 1.270 177.107 175.800 0.062 0.000 1.077 437 F CA -1.112 56.940 58.000 0.088 0.000 0.944 437 F CB 1.396 40.447 39.000 0.086 0.000 1.175 437 F HN -0.289 nan 8.300 nan 0.000 0.468 438 R N 0.640 121.293 120.500 0.255 0.000 2.105 438 R HA -0.118 4.221 4.340 -0.001 0.000 0.239 438 R C 2.062 178.428 176.300 0.111 0.000 1.135 438 R CA 1.126 57.313 56.100 0.144 0.000 0.967 438 R CB -0.687 29.704 30.300 0.152 0.000 0.861 438 R HN 0.572 nan 8.270 nan 0.000 0.442 439 V N 1.365 121.392 119.914 0.188 0.000 2.594 439 V HA -0.250 3.870 4.120 -0.001 0.000 0.253 439 V C 1.936 178.025 176.094 -0.008 0.000 1.069 439 V CA 1.695 64.069 62.300 0.123 0.000 1.082 439 V CB -0.138 31.789 31.823 0.175 0.000 0.680 439 V HN 0.372 nan 8.190 nan 0.000 0.469 440 Q N -0.749 119.065 119.800 0.023 0.000 2.123 440 Q HA -0.114 4.226 4.340 -0.001 0.000 0.199 440 Q C 2.190 177.905 176.000 -0.476 0.000 0.966 440 Q CA 1.772 57.542 55.803 -0.054 0.000 0.845 440 Q CB -0.192 28.652 28.738 0.177 0.000 0.907 440 Q HN 0.627 nan 8.270 nan 0.000 0.439 441 V N 0.361 119.891 119.914 -0.640 0.000 2.407 441 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 441 V C 2.288 178.039 176.094 -0.572 0.000 1.055 441 V CA 1.845 63.510 62.300 -1.060 0.000 1.049 441 V CB -0.610 30.807 31.823 -0.677 0.000 0.662 441 V HN 0.336 nan 8.190 nan 0.000 0.455 442 S N -0.147 115.363 115.700 -0.318 0.000 2.355 442 S HA -0.233 4.236 4.470 -0.001 0.000 0.222 442 S C 1.978 176.439 174.600 -0.231 0.000 1.031 442 S CA 1.821 59.869 58.200 -0.254 0.000 0.993 442 S CB -0.276 62.791 63.200 -0.221 0.000 0.859 442 S HN 0.708 nan 8.310 nan 0.000 0.453 443 E N 0.857 120.940 120.200 -0.195 0.000 2.147 443 E HA -0.156 4.193 4.350 -0.001 0.000 0.199 443 E C 2.264 178.797 176.600 -0.112 0.000 1.005 443 E CA 1.583 57.906 56.400 -0.129 0.000 0.810 443 E CB -0.250 29.409 29.700 -0.068 0.000 0.736 443 E HN 0.755 nan 8.360 nan 0.000 0.460 444 S N -1.070 114.535 115.700 -0.158 0.000 2.481 444 S HA 0.037 4.507 4.470 -0.001 0.000 0.231 444 S C 1.746 176.293 174.600 -0.088 0.000 0.996 444 S CA 0.774 58.935 58.200 -0.064 0.000 0.942 444 S CB 0.297 63.481 63.200 -0.026 0.000 0.768 444 S HN 0.443 nan 8.310 nan 0.000 0.520 445 G N -0.015 108.697 108.800 -0.147 0.000 2.217 445 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.246 445 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.246 445 G C 0.805 175.638 174.900 -0.111 0.000 0.990 445 G CA 0.265 45.290 45.100 -0.124 0.000 0.627 445 G HN 0.603 nan 8.290 nan 0.000 0.522 446 V N -0.096 119.721 119.914 -0.162 0.000 2.358 446 V HA 0.099 4.219 4.120 -0.001 0.000 0.246 446 V C 1.115 177.209 176.094 0.001 0.000 1.047 446 V CA 2.395 64.609 62.300 -0.142 0.000 1.035 446 V CB -0.120 31.558 31.823 -0.243 0.000 0.658 446 V HN 0.685 nan 8.190 nan 0.000 0.452 447 H N -1.003 117.958 119.070 -0.181 0.000 3.108 447 H HA 0.411 4.966 4.556 -0.001 0.000 0.301 447 H C 0.985 176.215 175.328 -0.163 0.000 1.139 447 H CA -0.490 55.497 56.048 -0.102 0.000 1.552 447 H CB 0.586 30.301 29.762 -0.079 0.000 1.663 447 H HN -0.026 nan 8.280 nan 0.000 0.517 448 R N 2.616 122.827 120.500 -0.482 0.000 2.075 448 R HA 0.029 4.369 4.340 -0.001 0.000 0.232 448 R C -1.447 174.543 176.300 -0.516 0.000 1.126 448 R CA 0.224 56.023 56.100 -0.501 0.000 0.963 448 R CB -1.029 28.936 30.300 -0.559 0.000 0.858 448 R HN 0.429 nan 8.270 nan 0.000 0.435 449 P HA -0.032 nan 4.420 nan 0.000 0.268 449 P C -0.149 177.071 177.300 -0.133 0.000 1.204 449 P CA 0.619 63.509 63.100 -0.350 0.000 0.768 449 P CB 0.444 31.964 31.700 -0.300 0.000 0.842 450 H N 1.369 120.368 119.070 -0.119 0.000 2.353 450 H HA -0.104 4.451 4.556 -0.001 0.000 0.300 450 H C 1.093 176.433 175.328 0.021 0.000 1.090 450 H CA 1.186 57.208 56.048 -0.043 0.000 1.327 450 H CB 0.484 30.220 29.762 -0.043 0.000 1.383 450 H HN 0.116 nan 8.280 nan 0.000 0.508 451 V N -0.627 119.385 119.914 0.164 0.000 3.058 451 V HA 0.245 4.365 4.120 -0.001 0.000 0.233 451 V C 0.768 176.941 176.094 0.132 0.000 1.255 451 V CA 0.441 62.797 62.300 0.094 0.000 1.267 451 V CB 0.222 32.070 31.823 0.043 0.000 1.049 451 V HN 0.359 nan 8.190 nan 0.000 0.486 452 A N 0.827 123.726 122.820 0.131 0.000 2.520 452 A HA 0.433 4.752 4.320 -0.001 0.000 0.235 452 A C 1.647 179.385 177.584 0.255 0.000 1.065 452 A CA 0.679 52.808 52.037 0.153 0.000 0.764 452 A CB 0.119 19.183 19.000 0.108 0.000 1.002 452 A HN 0.478 nan 8.150 nan 0.000 0.502 453 G N 0.900 109.819 108.800 0.199 0.000 2.421 453 G HA2 0.156 4.116 3.960 -0.001 0.000 0.217 453 G HA3 0.156 4.116 3.960 -0.001 0.000 0.217 453 G C 0.469 175.521 174.900 0.252 0.000 1.143 453 G CA 0.553 45.773 45.100 0.201 0.000 0.784 453 G HN 0.647 nan 8.290 nan 0.000 0.541 454 I N -0.406 120.311 120.570 0.244 0.000 2.404 454 I HA 0.271 4.440 4.170 -0.001 0.000 0.293 454 I C -0.685 175.580 176.117 0.246 0.000 0.992 454 I CA -0.838 60.587 61.300 0.208 0.000 1.149 454 I CB 2.208 40.246 38.000 0.063 0.000 1.315 454 I HN 0.066 nan 8.210 nan 0.000 0.446 455 H N 5.289 124.432 119.070 0.122 0.000 2.581 455 H HA 0.673 5.229 4.556 -0.001 0.000 0.308 455 H C -0.550 174.760 175.328 -0.030 0.000 1.040 455 H CA -0.520 55.534 56.048 0.010 0.000 1.231 455 H CB 1.073 30.812 29.762 -0.037 0.000 1.396 455 H HN 0.822 nan 8.280 nan 0.000 0.467 456 G N 4.120 112.896 108.800 -0.040 0.000 2.677 456 G HA2 0.353 4.312 3.960 -0.001 0.000 0.291 456 G HA3 0.353 4.312 3.960 -0.001 0.000 0.291 456 G C -1.562 173.267 174.900 -0.118 0.000 1.435 456 G CA -0.972 43.931 45.100 -0.327 0.000 0.826 456 G HN 0.590 nan 8.290 nan 0.000 0.491 457 R N 0.290 120.691 120.500 -0.165 0.000 2.480 457 R HA 0.391 4.730 4.340 -0.001 0.000 0.306 457 R C 1.136 177.398 176.300 -0.062 0.000 0.958 457 R CA -0.289 55.793 56.100 -0.031 0.000 0.861 457 R CB 1.893 32.229 30.300 0.060 0.000 1.171 457 R HN 0.630 nan 8.270 nan 0.000 0.445 458 S N 1.413 117.087 115.700 -0.042 0.000 2.547 458 S HA -0.068 4.402 4.470 -0.001 0.000 0.235 458 S C 0.673 175.248 174.600 -0.043 0.000 0.980 458 S CA 0.600 58.766 58.200 -0.056 0.000 0.941 458 S CB -0.075 63.098 63.200 -0.046 0.000 0.763 458 S HN 0.594 nan 8.310 nan 0.000 0.532 459 N N 0.335 119.025 118.700 -0.017 0.000 2.187 459 N HA 0.164 4.903 4.740 -0.001 0.000 0.212 459 N C 0.197 175.719 175.510 0.020 0.000 1.152 459 N CA 0.346 53.395 53.050 -0.003 0.000 0.872 459 N CB 0.712 39.203 38.487 0.007 0.000 1.025 459 N HN 0.433 nan 8.380 nan 0.000 0.514 460 D N -0.128 120.289 120.400 0.028 0.000 3.165 460 D HA 0.269 4.908 4.640 -0.001 0.000 0.264 460 D C 0.595 176.965 176.300 0.117 0.000 1.363 460 D CA 0.830 54.893 54.000 0.105 0.000 1.166 460 D CB 0.992 41.896 40.800 0.173 0.000 1.291 460 D HN 0.183 nan 8.370 nan 0.000 0.390 461 G N -0.576 108.216 108.800 -0.013 0.000 2.341 461 G HA2 0.497 4.457 3.960 -0.001 0.000 0.293 461 G HA3 0.497 4.457 3.960 -0.001 0.000 0.293 461 G C -1.618 173.009 174.900 -0.456 0.000 1.298 461 G CA -0.110 44.958 45.100 -0.053 0.000 0.868 461 G HN 0.450 nan 8.290 nan 0.000 0.540 462 A N -0.851 121.753 122.820 -0.359 0.000 2.292 462 A HA 0.747 5.066 4.320 -0.001 0.000 0.319 462 A C 0.144 177.415 177.584 -0.521 0.000 1.206 462 A CA -0.493 51.226 52.037 -0.530 0.000 0.835 462 A CB 0.637 19.478 19.000 -0.265 0.000 1.164 462 A HN 0.914 nan 8.150 nan 0.000 0.505 463 Y N 1.665 121.821 120.300 -0.240 0.000 2.476 463 Y HA 0.195 4.745 4.550 -0.001 0.000 0.283 463 Y C 1.217 177.118 175.900 0.001 0.000 1.109 463 Y CA 0.650 58.600 58.100 -0.250 0.000 1.246 463 Y CB 0.072 38.244 38.460 -0.480 0.000 1.068 463 Y HN 0.736 nan 8.280 nan 0.000 0.552 464 S N -0.065 115.732 115.700 0.162 0.000 2.587 464 S HA 0.715 5.185 4.470 -0.001 0.000 0.269 464 S C -1.417 173.293 174.600 0.184 0.000 1.154 464 S CA -0.997 57.348 58.200 0.241 0.000 0.824 464 S CB 1.819 65.269 63.200 0.416 0.000 1.118 464 S HN 0.216 nan 8.310 nan 0.000 0.462 465 L N -1.558 119.652 121.223 -0.022 0.000 2.568 465 L HA 0.991 5.331 4.340 -0.001 0.000 0.257 465 L C -1.671 174.945 176.870 -0.423 0.000 1.024 465 L CA -0.975 53.715 54.840 -0.250 0.000 0.854 465 L CB 1.319 43.102 42.059 -0.459 0.000 1.460 465 L HN 0.568 nan 8.230 nan 0.000 0.409 466 V N 1.994 121.672 119.914 -0.394 0.000 2.448 466 V HA 0.486 4.605 4.120 -0.001 0.000 0.295 466 V C -0.196 175.870 176.094 -0.047 0.000 1.025 466 V CA -0.428 61.713 62.300 -0.265 0.000 0.859 466 V CB 1.592 33.252 31.823 -0.270 0.000 0.988 466 V HN 0.681 nan 8.190 nan 0.000 0.431 467 L N 5.054 126.210 121.223 -0.113 0.000 2.295 467 L HA 0.708 5.047 4.340 -0.001 0.000 0.288 467 L C 0.539 177.393 176.870 -0.027 0.000 1.079 467 L CA 0.378 55.181 54.840 -0.061 0.000 0.830 467 L CB 0.758 42.647 42.059 -0.283 0.000 1.200 467 L HN 0.889 nan 8.230 nan 0.000 0.438 468 A N 2.863 125.700 122.820 0.029 0.000 3.827 468 A HA 0.926 5.245 4.320 -0.001 0.000 0.199 468 A C -0.039 177.582 177.584 0.062 0.000 0.867 468 A CA 0.006 52.067 52.037 0.039 0.000 0.776 468 A CB 0.323 19.356 19.000 0.054 0.000 1.446 468 A HN 0.543 nan 8.150 nan 0.000 0.768 469 G N -3.067 105.776 108.800 0.071 0.000 2.509 469 G HA2 0.563 4.522 3.960 -0.001 0.000 0.328 469 G HA3 0.563 4.522 3.960 -0.001 0.000 0.328 469 G C 0.778 175.734 174.900 0.092 0.000 1.194 469 G CA 0.033 45.181 45.100 0.080 0.000 0.967 469 G HN 2.200 nan 8.290 nan 0.000 0.488 470 G N -1.462 107.375 108.800 0.061 0.000 2.284 470 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.216 470 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.216 470 G C 0.081 174.891 174.900 -0.151 0.000 1.009 470 G CA 0.160 45.236 45.100 -0.039 0.000 0.625 470 G HN 0.693 nan 8.290 nan 0.000 0.501 471 Y N 2.545 122.821 120.300 -0.039 0.000 2.594 471 Y HA 0.413 4.963 4.550 -0.001 0.000 0.342 471 Y C 1.685 177.544 175.900 -0.068 0.000 1.010 471 Y CA -0.018 58.040 58.100 -0.069 0.000 1.270 471 Y CB 0.862 39.241 38.460 -0.135 0.000 1.125 471 Y HN 0.435 nan 8.280 nan 0.000 0.513 472 E N 0.171 120.381 120.200 0.017 0.000 2.409 472 E HA -0.183 4.166 4.350 -0.001 0.000 0.198 472 E C -0.005 176.570 176.600 -0.041 0.000 1.024 472 E CA 1.181 57.556 56.400 -0.041 0.000 0.861 472 E CB 0.168 29.836 29.700 -0.053 0.000 0.788 472 E HN 0.606 nan 8.360 nan 0.000 0.521 473 D N 1.455 121.866 120.400 0.018 0.000 2.349 473 D HA 0.002 4.642 4.640 -0.001 0.000 0.215 473 D C -0.231 176.078 176.300 0.014 0.000 1.016 473 D CA 0.248 54.256 54.000 0.012 0.000 0.870 473 D CB -0.006 40.807 40.800 0.022 0.000 0.917 473 D HN 0.154 nan 8.370 nan 0.000 0.524 474 D N 0.592 120.998 120.400 0.010 0.000 2.443 474 D HA 0.081 4.721 4.640 -0.001 0.000 0.239 474 D C 0.080 176.407 176.300 0.045 0.000 1.136 474 D CA 0.308 54.324 54.000 0.028 0.000 0.879 474 D CB 1.734 42.537 40.800 0.006 0.000 1.195 474 D HN -0.207 nan 8.370 nan 0.000 0.443 475 V N 2.565 122.541 119.914 0.104 0.000 2.462 475 V HA 0.117 4.237 4.120 -0.001 0.000 0.288 475 V C -0.469 175.678 176.094 0.089 0.000 1.020 475 V CA -0.909 61.440 62.300 0.082 0.000 0.857 475 V CB 1.842 33.724 31.823 0.098 0.000 1.013 475 V HN 0.381 nan 8.190 nan 0.000 0.431 476 D N 3.513 123.935 120.400 0.036 0.000 2.274 476 D HA 0.341 4.981 4.640 -0.001 0.000 0.239 476 D C 0.426 176.682 176.300 -0.073 0.000 1.104 476 D CA -0.058 53.932 54.000 -0.016 0.000 0.840 476 D CB 1.159 41.928 40.800 -0.051 0.000 1.100 476 D HN 0.426 nan 8.370 nan 0.000 0.477 477 N N 2.447 120.974 118.700 -0.288 0.000 2.235 477 N HA 0.199 4.939 4.740 -0.001 0.000 0.231 477 N C 1.068 176.153 175.510 -0.709 0.000 1.177 477 N CA 0.395 53.182 53.050 -0.438 0.000 0.874 477 N CB 1.299 39.225 38.487 -0.934 0.000 1.097 477 N HN 0.703 nan 8.380 nan 0.000 0.518 478 G N 2.960 111.160 108.800 -1.000 0.000 5.356 478 G HA2 -0.434 3.526 3.960 -0.001 0.000 0.309 478 G HA3 -0.434 3.526 3.960 -0.001 0.000 0.309 478 G C 0.797 175.690 174.900 -0.011 0.000 1.451 478 G CA 0.501 44.767 45.100 -1.389 0.000 0.978 478 G HN 0.551 nan 8.290 nan 0.000 0.771 479 N N 0.453 119.237 118.700 0.141 0.000 2.512 479 N HA 0.229 4.968 4.740 -0.001 0.000 0.183 479 N C 0.824 176.581 175.510 0.412 0.000 1.073 479 N CA 1.409 54.656 53.050 0.330 0.000 0.911 479 N CB -0.015 38.632 38.487 0.266 0.000 0.964 479 N HN 1.152 nan 8.380 nan 0.000 0.447 480 Y N -1.104 119.331 120.300 0.224 0.000 2.638 480 Y HA 0.651 5.201 4.550 -0.001 0.000 0.335 480 Y C -1.522 174.529 175.900 0.252 0.000 1.155 480 Y CA -2.028 56.178 58.100 0.178 0.000 1.046 480 Y CB 0.821 39.284 38.460 0.006 0.000 1.303 480 Y HN -0.023 nan 8.280 nan 0.000 0.460 481 F N -1.898 118.112 119.950 0.100 0.000 2.713 481 F HA 0.779 5.306 4.527 -0.001 0.000 0.311 481 F C -1.591 174.316 175.800 0.179 0.000 1.141 481 F CA -1.271 56.714 58.000 -0.025 0.000 0.939 481 F CB 1.583 40.535 39.000 -0.080 0.000 1.325 481 F HN 0.515 nan 8.300 nan 0.000 0.453 482 T N 1.899 116.680 114.554 0.379 0.000 2.758 482 T HA 0.357 4.707 4.350 -0.001 0.000 0.285 482 T C -1.489 173.474 174.700 0.438 0.000 0.981 482 T CA -0.249 62.060 62.100 0.348 0.000 0.965 482 T CB 0.471 69.525 68.868 0.310 0.000 0.927 482 T HN 0.571 nan 8.240 nan 0.000 0.448 483 Y N 2.185 122.660 120.300 0.292 0.000 2.453 483 Y HA 0.535 5.085 4.550 -0.001 0.000 0.326 483 Y C 0.427 176.446 175.900 0.199 0.000 1.186 483 Y CA -0.676 57.582 58.100 0.263 0.000 1.200 483 Y CB 1.376 39.998 38.460 0.269 0.000 1.247 483 Y HN 0.541 nan 8.280 nan 0.000 0.482 484 T N 2.956 117.286 114.554 -0.374 0.000 2.855 484 T HA 0.513 4.862 4.350 -0.001 0.000 0.281 484 T C 0.169 174.701 174.700 -0.279 0.000 1.007 484 T CA -0.432 61.539 62.100 -0.215 0.000 1.009 484 T CB 1.208 69.950 68.868 -0.210 0.000 0.983 484 T HN 0.949 nan 8.240 nan 0.000 0.455 485 G N 1.739 110.621 108.800 0.136 0.000 2.699 485 G HA2 0.408 4.367 3.960 -0.001 0.000 0.246 485 G HA3 0.408 4.367 3.960 -0.001 0.000 0.246 485 G C 0.360 175.184 174.900 -0.127 0.000 1.219 485 G CA -0.484 44.691 45.100 0.125 0.000 0.866 485 G HN 0.855 nan 8.290 nan 0.000 0.572 486 S N -0.887 114.776 115.700 -0.061 0.000 2.730 486 S HA 0.830 5.299 4.470 -0.001 0.000 0.284 486 S C 0.727 175.419 174.600 0.153 0.000 1.153 486 S CA 0.450 58.659 58.200 0.015 0.000 0.995 486 S CB 1.154 64.370 63.200 0.027 0.000 1.058 486 S HN 2.576 nan 8.310 nan 0.000 0.552 487 G N 0.001 108.924 108.800 0.206 0.000 2.632 487 G HA2 0.345 4.304 3.960 -0.001 0.000 0.224 487 G HA3 0.345 4.304 3.960 -0.001 0.000 0.224 487 G C 0.728 175.693 174.900 0.109 0.000 1.341 487 G CA 0.291 45.468 45.100 0.127 0.000 0.880 487 G HN 2.509 nan 8.290 nan 0.000 0.566 488 G N -1.305 107.521 108.800 0.044 0.000 2.198 488 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.260 488 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.260 488 G C 0.318 175.142 174.900 -0.126 0.000 1.025 488 G CA 1.831 46.909 45.100 -0.037 0.000 0.769 488 G HN 1.129 nan 8.290 nan 0.000 0.507 489 R N -0.562 119.890 120.500 -0.081 0.000 2.744 489 R HA 0.491 4.831 4.340 -0.001 0.000 0.279 489 R C -1.503 174.750 176.300 -0.079 0.000 0.977 489 R CA -0.999 55.041 56.100 -0.101 0.000 0.906 489 R CB 1.399 31.655 30.300 -0.072 0.000 1.197 489 R HN 0.107 nan 8.270 nan 0.000 0.463 490 D N 3.037 123.386 120.400 -0.086 0.000 2.428 490 D HA 0.147 4.786 4.640 -0.001 0.000 0.221 490 D C 0.148 176.422 176.300 -0.043 0.000 1.123 490 D CA -0.244 53.721 54.000 -0.059 0.000 0.869 490 D CB 0.821 41.583 40.800 -0.063 0.000 1.032 490 D HN 0.452 nan 8.370 nan 0.000 0.506 491 L N 2.618 123.824 121.223 -0.028 0.000 2.685 491 L HA 0.122 4.462 4.340 -0.001 0.000 0.233 491 L C 0.991 177.852 176.870 -0.015 0.000 1.173 491 L CA -0.373 54.455 54.840 -0.020 0.000 0.961 491 L CB -0.415 41.639 42.059 -0.009 0.000 1.217 491 L HN 0.284 nan 8.230 nan 0.000 0.478 492 S N -0.186 115.504 115.700 -0.016 0.000 2.566 492 S HA 0.315 4.784 4.470 -0.001 0.000 0.280 492 S C 1.298 175.891 174.600 -0.012 0.000 1.343 492 S CA 0.268 58.461 58.200 -0.012 0.000 1.036 492 S CB 1.112 64.305 63.200 -0.012 0.000 0.866 492 S HN 0.535 nan 8.310 nan 0.000 0.526 493 G N 1.095 109.889 108.800 -0.009 0.000 2.137 493 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.237 493 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.237 493 G C 0.264 175.159 174.900 -0.008 0.000 1.002 493 G CA 0.190 45.285 45.100 -0.008 0.000 0.702 493 G HN 1.656 nan 8.290 nan 0.000 0.515 494 N N -1.094 117.602 118.700 -0.007 0.000 2.738 494 N HA -0.166 4.574 4.740 -0.001 0.000 0.249 494 N C 0.449 175.954 175.510 -0.008 0.000 1.047 494 N CA 1.901 54.947 53.050 -0.006 0.000 0.707 494 N CB -0.887 37.596 38.487 -0.006 0.000 0.937 494 N HN 0.926 nan 8.380 nan 0.000 0.545 495 K N -0.093 120.302 120.400 -0.010 0.000 2.090 495 K HA 0.356 4.676 4.320 -0.001 0.000 0.250 495 K C 1.163 177.759 176.600 -0.007 0.000 1.004 495 K CA -0.686 55.593 56.287 -0.012 0.000 0.919 495 K CB 0.889 33.379 32.500 -0.017 0.000 1.045 495 K HN 0.082 nan 8.250 nan 0.000 0.471 496 R N -0.019 120.477 120.500 -0.007 0.000 2.287 496 R HA 0.065 4.405 4.340 -0.001 0.000 0.197 496 R C 0.683 176.988 176.300 0.007 0.000 0.900 496 R CA 0.585 56.687 56.100 0.004 0.000 1.052 496 R CB 0.544 30.844 30.300 0.001 0.000 1.117 496 R HN 0.875 nan 8.270 nan 0.000 0.568 497 T N -2.050 112.496 114.554 -0.014 0.000 2.883 497 T HA 0.867 5.217 4.350 -0.001 0.000 0.296 497 T C -0.738 173.924 174.700 -0.064 0.000 1.117 497 T CA -0.560 61.516 62.100 -0.041 0.000 1.006 497 T CB 2.741 71.581 68.868 -0.046 0.000 1.191 497 T HN 0.151 nan 8.240 nan 0.000 0.508 498 A N 0.136 122.891 122.820 -0.108 0.000 2.540 498 A HA 0.895 5.215 4.320 -0.001 0.000 0.291 498 A C 0.061 177.554 177.584 -0.152 0.000 1.083 498 A CA -0.535 51.440 52.037 -0.104 0.000 0.650 498 A CB 0.506 19.456 19.000 -0.083 0.000 1.292 498 A HN 1.554 nan 8.150 nan 0.000 0.435 499 G N -0.383 108.347 108.800 -0.117 0.000 2.599 499 G HA2 0.501 4.460 3.960 -0.001 0.000 0.264 499 G HA3 0.501 4.460 3.960 -0.001 0.000 0.264 499 G C -0.537 174.282 174.900 -0.136 0.000 1.200 499 G CA -0.325 44.705 45.100 -0.118 0.000 0.896 499 G HN 0.606 nan 8.290 nan 0.000 0.536 500 Q N -0.398 119.335 119.800 -0.112 0.000 2.313 500 Q HA 0.226 4.565 4.340 -0.001 0.000 0.266 500 Q C 0.787 176.554 176.000 -0.389 0.000 0.989 500 Q CA 0.266 55.962 55.803 -0.178 0.000 0.890 500 Q CB 1.348 30.081 28.738 -0.010 0.000 1.200 500 Q HN 0.643 nan 8.270 nan 0.000 0.396 501 S N -0.875 114.394 115.700 -0.718 0.000 2.817 501 S HA 0.260 4.730 4.470 -0.001 0.000 0.262 501 S C 0.164 173.995 174.600 -1.282 0.000 1.051 501 S CA 0.028 57.643 58.200 -0.975 0.000 1.185 501 S CB 0.396 63.384 63.200 -0.353 0.000 1.152 501 S HN 0.524 nan 8.310 nan 0.000 0.653 502 S N 0.261 115.277 115.700 -1.140 0.000 2.615 502 S HA 0.599 5.068 4.470 -0.001 0.000 0.269 502 S C -2.091 172.386 174.600 -0.206 0.000 1.161 502 S CA -0.828 57.056 58.200 -0.526 0.000 0.817 502 S CB 0.692 63.768 63.200 -0.206 0.000 1.131 502 S HN -0.020 nan 8.310 nan 0.000 0.467 503 D N 1.973 122.415 120.400 0.070 0.000 2.424 503 D HA 0.227 4.866 4.640 -0.001 0.000 0.244 503 D C 0.322 176.686 176.300 0.105 0.000 1.134 503 D CA 0.375 54.451 54.000 0.127 0.000 0.881 503 D CB 0.404 41.285 40.800 0.135 0.000 1.191 503 D HN 0.452 nan 8.370 nan 0.000 0.445 504 Q N 1.511 121.396 119.800 0.142 0.000 2.443 504 Q HA 0.280 4.619 4.340 -0.001 0.000 0.232 504 Q C -0.060 176.145 176.000 0.342 0.000 1.026 504 Q CA 0.044 55.984 55.803 0.228 0.000 0.924 504 Q CB 1.012 29.931 28.738 0.302 0.000 1.256 504 Q HN 0.227 nan 8.270 nan 0.000 0.519 505 K N 0.823 121.416 120.400 0.322 0.000 2.426 505 K HA 0.325 4.645 4.320 -0.001 0.000 0.251 505 K C -1.120 175.491 176.600 0.018 0.000 0.941 505 K CA -0.920 55.523 56.287 0.259 0.000 0.808 505 K CB 1.392 33.968 32.500 0.127 0.000 1.265 505 K HN 0.267 nan 8.250 nan 0.000 0.432 506 L N 2.969 124.080 121.223 -0.187 0.000 2.437 506 L HA 0.129 4.468 4.340 -0.001 0.000 0.243 506 L C -0.564 176.156 176.870 -0.250 0.000 1.346 506 L CA 0.583 55.087 54.840 -0.560 0.000 1.233 506 L CB -0.788 40.784 42.059 -0.811 0.000 1.436 506 L HN 0.741 nan 8.230 nan 0.000 0.416 507 T N -1.789 112.673 114.554 -0.154 0.000 2.883 507 T HA 0.604 4.954 4.350 -0.001 0.000 0.296 507 T C 0.477 175.134 174.700 -0.073 0.000 1.117 507 T CA -0.626 61.423 62.100 -0.085 0.000 1.006 507 T CB 1.752 70.602 68.868 -0.031 0.000 1.191 507 T HN 0.299 nan 8.240 nan 0.000 0.508 508 N N 1.486 120.154 118.700 -0.054 0.000 1.241 508 N HA -0.257 4.483 4.740 -0.001 0.000 0.135 508 N C 0.999 176.474 175.510 -0.057 0.000 0.723 508 N CA 1.671 54.698 53.050 -0.039 0.000 0.950 508 N CB -1.509 36.970 38.487 -0.014 0.000 1.215 508 N HN 0.762 nan 8.380 nan 0.000 0.520 509 N N 1.613 120.289 118.700 -0.040 0.000 2.149 509 N HA -0.044 4.696 4.740 -0.001 0.000 0.188 509 N C 1.156 176.607 175.510 -0.098 0.000 1.019 509 N CA 1.291 54.308 53.050 -0.054 0.000 0.857 509 N CB -0.612 37.865 38.487 -0.016 0.000 0.997 509 N HN 0.410 nan 8.380 nan 0.000 0.426 510 N N 0.601 119.253 118.700 -0.079 0.000 2.188 510 N HA -0.096 4.643 4.740 -0.001 0.000 0.184 510 N C 1.751 177.167 175.510 -0.156 0.000 1.018 510 N CA 0.549 53.557 53.050 -0.070 0.000 0.858 510 N CB -0.235 38.224 38.487 -0.046 0.000 0.989 510 N HN 0.329 nan 8.380 nan 0.000 0.426 511 R N 0.783 121.167 120.500 -0.193 0.000 2.075 511 R HA 0.024 4.364 4.340 -0.001 0.000 0.232 511 R C 2.020 178.202 176.300 -0.196 0.000 1.126 511 R CA 1.290 57.257 56.100 -0.223 0.000 0.963 511 R CB -0.233 29.968 30.300 -0.165 0.000 0.858 511 R HN 0.173 nan 8.270 nan 0.000 0.435 512 A N 1.068 123.790 122.820 -0.164 0.000 1.873 512 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 512 A C 2.029 179.495 177.584 -0.198 0.000 1.193 512 A CA 1.541 53.475 52.037 -0.172 0.000 0.629 512 A CB -0.772 18.118 19.000 -0.184 0.000 0.826 512 A HN 0.388 nan 8.150 nan 0.000 0.447 513 L N -0.348 120.733 121.223 -0.237 0.000 2.083 513 L HA -0.040 4.299 4.340 -0.001 0.000 0.209 513 L C 2.661 179.411 176.870 -0.200 0.000 1.083 513 L CA 2.096 56.765 54.840 -0.285 0.000 0.752 513 L CB -0.819 40.899 42.059 -0.568 0.000 0.899 513 L HN 0.361 nan 8.230 nan 0.000 0.433 514 A N -0.709 121.970 122.820 -0.235 0.000 1.972 514 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 514 A C 2.240 179.625 177.584 -0.331 0.000 1.169 514 A CA 1.766 53.456 52.037 -0.578 0.000 0.635 514 A CB -0.839 17.511 19.000 -1.082 0.000 0.810 514 A HN 0.495 nan 8.150 nan 0.000 0.446 515 L N -0.435 120.670 121.223 -0.195 0.000 2.191 515 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 515 L C 1.986 178.828 176.870 -0.047 0.000 1.103 515 L CA 1.082 55.866 54.840 -0.094 0.000 0.769 515 L CB -0.592 41.421 42.059 -0.077 0.000 0.908 515 L HN 0.366 nan 8.230 nan 0.000 0.438 516 N N -0.761 117.913 118.700 -0.044 0.000 2.289 516 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 516 N C 0.783 176.337 175.510 0.074 0.000 1.016 516 N CA 0.485 53.532 53.050 -0.007 0.000 0.872 516 N CB -0.374 38.120 38.487 0.012 0.000 0.973 516 N HN 0.268 nan 8.380 nan 0.000 0.433 517 C N 1.767 121.144 119.300 0.129 0.000 2.634 517 C HA -0.029 4.430 4.460 -0.001 0.000 0.418 517 C C 0.916 176.035 174.990 0.214 0.000 1.373 517 C CA -0.669 58.496 59.018 0.245 0.000 1.756 517 C CB -0.923 27.068 27.740 0.418 0.000 2.589 517 C HN 0.482 nan 8.230 nan 0.000 0.602 518 H N 4.297 123.445 119.070 0.129 0.000 3.220 518 H HA 0.295 4.850 4.556 -0.001 0.000 0.225 518 H C 0.026 175.407 175.328 0.088 0.000 1.869 518 H CA 0.588 56.682 56.048 0.078 0.000 1.428 518 H CB -0.224 29.570 29.762 0.052 0.000 1.792 518 H HN 0.750 nan 8.280 nan 0.000 0.595 519 S N 3.467 119.150 115.700 -0.028 0.000 2.558 519 S HA 0.291 4.761 4.470 -0.001 0.000 0.277 519 S C -2.811 171.797 174.600 0.013 0.000 1.143 519 S CA -1.051 57.141 58.200 -0.014 0.000 0.865 519 S CB 1.356 64.602 63.200 0.076 0.000 1.102 519 S HN 0.345 nan 8.310 nan 0.000 0.454 520 P HA 0.232 nan 4.420 nan 0.000 0.266 520 P C -0.366 176.983 177.300 0.082 0.000 1.195 520 P CA -0.376 62.733 63.100 0.016 0.000 0.768 520 P CB 0.138 31.840 31.700 0.004 0.000 0.838 521 I N 2.808 123.422 120.570 0.074 0.000 2.826 521 I HA -0.064 4.106 4.170 -0.001 0.000 0.295 521 I C 0.238 176.430 176.117 0.126 0.000 1.213 521 I CA 0.885 62.252 61.300 0.112 0.000 1.436 521 I CB -0.621 37.395 38.000 0.026 0.000 1.348 521 I HN 0.359 nan 8.210 nan 0.000 0.570 522 N N 4.786 123.611 118.700 0.207 0.000 2.430 522 N HA 0.243 4.983 4.740 -0.001 0.000 0.290 522 N C 0.182 175.812 175.510 0.200 0.000 1.063 522 N CA -0.560 52.584 53.050 0.156 0.000 0.883 522 N CB 1.087 39.638 38.487 0.107 0.000 1.465 522 N HN 0.513 nan 8.380 nan 0.000 0.493 523 E N 1.651 121.945 120.200 0.158 0.000 2.338 523 E HA -0.163 4.187 4.350 -0.001 0.000 0.197 523 E C 0.732 177.553 176.600 0.369 0.000 1.007 523 E CA 0.869 57.390 56.400 0.203 0.000 0.849 523 E CB 0.169 29.958 29.700 0.148 0.000 0.774 523 E HN 0.568 nan 8.360 nan 0.000 0.506 524 K N 0.061 120.632 120.400 0.285 0.000 2.374 524 K HA 0.138 4.457 4.320 -0.001 0.000 0.196 524 K C 0.222 176.984 176.600 0.270 0.000 1.023 524 K CA 0.597 57.034 56.287 0.251 0.000 1.103 524 K CB 0.418 32.990 32.500 0.120 0.000 0.848 524 K HN 0.121 nan 8.250 nan 0.000 0.528 525 G N -0.227 108.766 108.800 0.322 0.000 2.619 525 G HA2 0.184 4.143 3.960 -0.001 0.000 0.686 525 G HA3 0.184 4.143 3.960 -0.001 0.000 0.686 525 G C -1.145 173.550 174.900 -0.342 0.000 1.256 525 G CA -0.576 44.522 45.100 -0.003 0.000 0.826 525 G HN 0.417 nan 8.290 nan 0.000 0.619 526 A N 0.174 122.496 122.820 -0.830 0.000 2.609 526 A HA 0.925 5.244 4.320 -0.001 0.000 0.291 526 A C -0.615 176.802 177.584 -0.278 0.000 1.096 526 A CA -0.209 51.568 52.037 -0.432 0.000 0.684 526 A CB 1.672 20.521 19.000 -0.252 0.000 1.282 526 A HN 1.025 nan 8.150 nan 0.000 0.412 527 E N 0.157 120.304 120.200 -0.089 0.000 2.248 527 E HA 0.586 4.935 4.350 -0.001 0.000 0.267 527 E C -0.575 176.062 176.600 0.062 0.000 0.877 527 E CA -0.865 55.532 56.400 -0.005 0.000 0.759 527 E CB 2.332 32.012 29.700 -0.033 0.000 1.182 527 E HN 0.904 nan 8.360 nan 0.000 0.418 528 A N 2.415 125.315 122.820 0.133 0.000 2.289 528 A HA 0.184 4.503 4.320 -0.001 0.000 0.298 528 A C 0.625 178.314 177.584 0.175 0.000 1.208 528 A CA -0.307 51.843 52.037 0.187 0.000 0.845 528 A CB 0.323 19.494 19.000 0.285 0.000 1.125 528 A HN 0.797 nan 8.150 nan 0.000 0.517 529 E N 1.011 121.299 120.200 0.148 0.000 2.204 529 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 529 E C -0.353 176.322 176.600 0.126 0.000 0.989 529 E CA 0.967 57.438 56.400 0.118 0.000 0.824 529 E CB 0.281 30.033 29.700 0.086 0.000 0.756 529 E HN 0.675 nan 8.360 nan 0.000 0.477 530 D N -0.226 120.257 120.400 0.138 0.000 2.400 530 D HA -0.002 4.638 4.640 -0.001 0.000 0.272 530 D C 0.581 176.864 176.300 -0.029 0.000 1.220 530 D CA -0.575 53.430 54.000 0.007 0.000 0.897 530 D CB -0.064 40.686 40.800 -0.083 0.000 1.134 530 D HN 0.197 nan 8.370 nan 0.000 0.507 531 W N 3.316 124.617 121.300 0.002 0.000 2.374 531 W HA -0.079 4.581 4.660 -0.001 0.000 0.288 531 W C 0.768 177.272 176.519 -0.026 0.000 1.218 531 W CA 0.146 57.502 57.345 0.019 0.000 1.245 531 W CB -0.552 28.925 29.460 0.029 0.000 1.126 531 W HN 0.196 nan 8.180 nan 0.000 0.545 532 R N 0.959 120.917 120.500 -0.904 0.000 2.285 532 R HA -0.069 4.271 4.340 -0.001 0.000 0.213 532 R C 2.187 178.228 176.300 -0.432 0.000 1.068 532 R CA 1.135 56.724 56.100 -0.852 0.000 1.004 532 R CB -0.276 29.424 30.300 -0.999 0.000 0.873 532 R HN 0.398 nan 8.270 nan 0.000 0.467 533 Q N 0.079 119.620 119.800 -0.431 0.000 2.451 533 Q HA 0.049 4.388 4.340 -0.001 0.000 0.206 533 Q C 0.855 176.668 176.000 -0.312 0.000 0.947 533 Q CA 0.152 55.653 55.803 -0.503 0.000 0.937 533 Q CB 0.475 28.617 28.738 -0.994 0.000 1.025 533 Q HN 0.268 nan 8.270 nan 0.000 0.511 534 G N 1.194 109.938 108.800 -0.093 0.000 2.667 534 G HA2 0.074 4.034 3.960 -0.001 0.000 0.250 534 G HA3 0.074 4.034 3.960 -0.001 0.000 0.250 534 G C -0.489 174.399 174.900 -0.019 0.000 1.212 534 G CA -0.533 44.606 45.100 0.065 0.000 0.874 534 G HN 0.066 nan 8.290 nan 0.000 0.561 535 K N 1.664 122.027 120.400 -0.062 0.000 2.270 535 K HA 0.216 4.535 4.320 -0.001 0.000 0.276 535 K C -2.110 174.469 176.600 -0.034 0.000 1.023 535 K CA -1.149 55.014 56.287 -0.207 0.000 0.955 535 K CB 1.094 33.297 32.500 -0.495 0.000 0.975 535 K HN 0.307 nan 8.250 nan 0.000 0.471 536 P HA 0.086 nan 4.420 nan 0.000 0.274 536 P C -0.805 176.641 177.300 0.243 0.000 1.231 536 P CA -0.369 62.820 63.100 0.149 0.000 0.790 536 P CB 0.891 32.678 31.700 0.144 0.000 0.951 537 V N 3.722 123.780 119.914 0.239 0.000 2.483 537 V HA 0.345 4.464 4.120 -0.001 0.000 0.297 537 V C 0.685 176.958 176.094 0.297 0.000 1.027 537 V CA -0.816 61.621 62.300 0.227 0.000 0.855 537 V CB 1.515 33.423 31.823 0.142 0.000 0.995 537 V HN 0.448 nan 8.190 nan 0.000 0.424 538 R N 2.755 123.439 120.500 0.306 0.000 2.389 538 R HA 0.525 4.864 4.340 -0.001 0.000 0.295 538 R C -0.887 175.621 176.300 0.347 0.000 1.075 538 R CA -0.250 56.108 56.100 0.430 0.000 1.005 538 R CB 1.239 31.751 30.300 0.352 0.000 0.987 538 R HN 0.517 nan 8.270 nan 0.000 0.452 539 V N 4.524 124.670 119.914 0.387 0.000 2.448 539 V HA 0.294 4.413 4.120 -0.001 0.000 0.295 539 V C -0.131 176.067 176.094 0.173 0.000 1.025 539 V CA -0.742 61.636 62.300 0.129 0.000 0.859 539 V CB 1.953 33.712 31.823 -0.106 0.000 0.988 539 V HN 0.438 nan 8.190 nan 0.000 0.431 540 V N 5.984 125.930 119.914 0.054 0.000 2.513 540 V HA 0.555 4.674 4.120 -0.001 0.000 0.299 540 V C 0.042 176.123 176.094 -0.022 0.000 1.035 540 V CA -0.774 61.588 62.300 0.102 0.000 0.889 540 V CB 1.971 33.832 31.823 0.063 0.000 0.988 540 V HN 0.796 nan 8.190 nan 0.000 0.440 541 R N 3.356 123.877 120.500 0.035 0.000 2.514 541 R HA 0.537 4.876 4.340 -0.001 0.000 0.301 541 R C -0.600 175.724 176.300 0.040 0.000 0.962 541 R CA -0.609 55.486 56.100 -0.009 0.000 0.882 541 R CB 1.699 32.001 30.300 0.003 0.000 1.143 541 R HN 0.923 nan 8.270 nan 0.000 0.452 542 N N 1.793 120.503 118.700 0.016 0.000 2.545 542 N HA 0.128 4.867 4.740 -0.001 0.000 0.289 542 N C 0.533 176.050 175.510 0.012 0.000 1.279 542 N CA -0.942 52.125 53.050 0.029 0.000 0.824 542 N CB 0.507 39.016 38.487 0.036 0.000 1.395 542 N HN 0.456 nan 8.380 nan 0.000 0.526 543 M N -1.323 118.281 119.600 0.006 0.000 2.358 543 M HA 0.176 4.656 4.480 -0.001 0.000 0.264 543 M C 0.762 177.057 176.300 -0.009 0.000 1.064 543 M CA 1.366 56.662 55.300 -0.006 0.000 1.093 543 M CB -0.385 32.207 32.600 -0.014 0.000 1.401 543 M HN 0.355 nan 8.290 nan 0.000 0.440 544 K N 0.964 121.364 120.400 0.001 0.000 2.362 544 K HA 0.123 4.443 4.320 -0.001 0.000 0.200 544 K C 1.967 178.572 176.600 0.009 0.000 1.046 544 K CA 1.199 57.489 56.287 0.006 0.000 0.952 544 K CB -0.778 31.735 32.500 0.022 0.000 0.753 544 K HN 0.640 nan 8.250 nan 0.000 0.466 545 G N 0.630 109.434 108.800 0.008 0.000 2.744 545 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.211 545 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.211 545 G C 1.392 176.289 174.900 -0.005 0.000 1.143 545 G CA 0.545 45.654 45.100 0.014 0.000 0.788 545 G HN 0.374 nan 8.290 nan 0.000 0.534 546 G N 0.803 109.583 108.800 -0.034 0.000 2.598 546 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.215 546 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.215 546 G C 1.634 176.469 174.900 -0.109 0.000 1.131 546 G CA 0.502 45.565 45.100 -0.062 0.000 0.785 546 G HN 0.487 nan 8.290 nan 0.000 0.539 547 K N -0.471 119.830 120.400 -0.165 0.000 2.147 547 K HA -0.041 4.278 4.320 -0.001 0.000 0.205 547 K C 1.675 177.982 176.600 -0.489 0.000 1.049 547 K CA 1.279 57.357 56.287 -0.348 0.000 0.936 547 K CB -0.115 32.102 32.500 -0.472 0.000 0.722 547 K HN 0.500 nan 8.250 nan 0.000 0.446 548 H N -1.921 117.133 119.070 -0.026 0.000 3.017 548 H HA 0.201 4.757 4.556 -0.001 0.000 0.255 548 H C -0.183 175.123 175.328 -0.037 0.000 0.990 548 H CA -0.228 55.805 56.048 -0.025 0.000 1.205 548 H CB 1.189 30.945 29.762 -0.010 0.000 1.460 548 H HN -0.099 nan 8.280 nan 0.000 0.478 549 S N 1.073 116.796 115.700 0.038 0.000 2.449 549 S HA 0.148 4.618 4.470 -0.001 0.000 0.310 549 S C 0.969 175.499 174.600 -0.118 0.000 1.096 549 S CA -0.897 57.298 58.200 -0.008 0.000 1.095 549 S CB 0.838 64.052 63.200 0.023 0.000 1.007 549 S HN 0.501 nan 8.310 nan 0.000 0.474 550 K N 3.336 123.579 120.400 -0.262 0.000 2.439 550 K HA -0.047 4.273 4.320 -0.001 0.000 0.197 550 K C 0.333 176.606 176.600 -0.545 0.000 1.041 550 K CA 1.261 57.301 56.287 -0.412 0.000 0.970 550 K CB -0.285 31.904 32.500 -0.518 0.000 0.773 550 K HN 0.659 nan 8.250 nan 0.000 0.479 551 Y N 1.645 121.765 120.300 -0.301 0.000 2.517 551 Y HA 0.247 4.797 4.550 -0.001 0.000 0.281 551 Y C 1.280 177.047 175.900 -0.220 0.000 1.125 551 Y CA -0.173 57.662 58.100 -0.443 0.000 1.283 551 Y CB -0.086 37.944 38.460 -0.717 0.000 1.042 551 Y HN 0.099 nan 8.280 nan 0.000 0.547 552 A N 2.771 125.569 122.820 -0.036 0.000 2.498 552 A HA 0.226 4.545 4.320 -0.001 0.000 0.239 552 A C -2.019 175.568 177.584 0.005 0.000 1.068 552 A CA -1.170 50.862 52.037 -0.008 0.000 0.766 552 A CB -0.497 18.489 19.000 -0.023 0.000 1.003 552 A HN 0.038 nan 8.150 nan 0.000 0.497 553 P HA 0.223 nan 4.420 nan 0.000 0.274 553 P C 0.628 177.932 177.300 0.006 0.000 1.237 553 P CA 0.361 63.481 63.100 0.033 0.000 0.793 553 P CB 1.088 32.816 31.700 0.045 0.000 0.977 554 A N 1.288 124.110 122.820 0.002 0.000 1.969 554 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 554 A C 1.033 178.611 177.584 -0.010 0.000 1.169 554 A CA 1.308 53.340 52.037 -0.008 0.000 0.635 554 A CB -0.502 18.495 19.000 -0.005 0.000 0.810 554 A HN 0.724 nan 8.150 nan 0.000 0.445 555 E N -2.281 117.913 120.200 -0.011 0.000 2.314 555 E HA 0.465 4.814 4.350 -0.001 0.000 0.272 555 E C 0.402 176.976 176.600 -0.042 0.000 0.884 555 E CA -0.229 56.156 56.400 -0.026 0.000 0.753 555 E CB 1.417 31.108 29.700 -0.014 0.000 1.213 555 E HN 0.789 nan 8.360 nan 0.000 0.432 556 G N 3.375 112.133 108.800 -0.071 0.000 2.575 556 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.267 556 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.267 556 G C -0.545 174.366 174.900 0.018 0.000 1.264 556 G CA -0.016 45.042 45.100 -0.070 0.000 0.935 556 G HN 0.668 nan 8.290 nan 0.000 0.568 557 N N 0.394 119.154 118.700 0.099 0.000 2.319 557 N HA 0.611 5.350 4.740 -0.001 0.000 0.305 557 N C -0.233 175.448 175.510 0.285 0.000 1.103 557 N CA -0.580 52.592 53.050 0.204 0.000 0.815 557 N CB 2.267 40.919 38.487 0.276 0.000 1.288 557 N HN 0.728 nan 8.380 nan 0.000 0.493 558 R N 1.427 122.092 120.500 0.275 0.000 2.621 558 R HA 0.198 4.537 4.340 -0.001 0.000 0.284 558 R C -1.580 174.942 176.300 0.369 0.000 0.998 558 R CA -0.660 55.591 56.100 0.252 0.000 0.895 558 R CB 1.442 31.827 30.300 0.142 0.000 1.195 558 R HN 0.532 nan 8.270 nan 0.000 0.450 559 Y N 3.754 124.227 120.300 0.288 0.000 2.404 559 Y HA 0.209 4.759 4.550 -0.001 0.000 0.344 559 Y C -0.336 175.683 175.900 0.199 0.000 0.995 559 Y CA -0.173 58.104 58.100 0.294 0.000 1.201 559 Y CB 1.172 39.858 38.460 0.377 0.000 1.151 559 Y HN 0.674 nan 8.280 nan 0.000 0.517 560 D N 3.923 124.172 120.400 -0.252 0.000 2.398 560 D HA 0.317 4.957 4.640 -0.001 0.000 0.210 560 D C 0.868 177.006 176.300 -0.269 0.000 1.094 560 D CA 1.104 55.011 54.000 -0.154 0.000 0.839 560 D CB 0.489 41.411 40.800 0.203 0.000 0.963 560 D HN 0.913 nan 8.370 nan 0.000 0.506 561 G N 0.514 108.848 108.800 -0.778 0.000 2.466 561 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.316 561 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.316 561 G C -1.017 173.985 174.900 0.170 0.000 1.270 561 G CA -0.927 43.935 45.100 -0.396 0.000 0.982 561 G HN 0.006 nan 8.290 nan 0.000 0.506 562 I N 1.132 121.798 120.570 0.159 0.000 2.342 562 I HA 0.526 4.695 4.170 -0.001 0.000 0.291 562 I C 0.028 176.241 176.117 0.160 0.000 1.010 562 I CA -0.325 61.125 61.300 0.251 0.000 1.308 562 I CB 0.273 38.377 38.000 0.174 0.000 1.400 562 I HN 0.496 nan 8.210 nan 0.000 0.488 563 Y N 4.963 125.365 120.300 0.170 0.000 2.598 563 Y HA 0.534 5.084 4.550 -0.001 0.000 0.340 563 Y C 0.080 176.070 175.900 0.151 0.000 1.038 563 Y CA -0.965 57.230 58.100 0.157 0.000 1.100 563 Y CB 2.352 40.887 38.460 0.125 0.000 1.281 563 Y HN 0.366 nan 8.280 nan 0.000 0.488 564 K N 0.640 121.241 120.400 0.336 0.000 2.435 564 K HA 0.573 4.892 4.320 -0.001 0.000 0.251 564 K C -1.655 175.084 176.600 0.233 0.000 0.954 564 K CA -1.032 55.436 56.287 0.301 0.000 0.820 564 K CB 2.638 35.394 32.500 0.426 0.000 1.292 564 K HN 0.276 nan 8.250 nan 0.000 0.436 565 V N 3.342 123.382 119.914 0.211 0.000 2.405 565 V HA -0.001 4.119 4.120 -0.001 0.000 0.264 565 V C 1.120 177.367 176.094 0.255 0.000 1.048 565 V CA -0.086 62.340 62.300 0.210 0.000 0.966 565 V CB 0.870 32.835 31.823 0.237 0.000 1.015 565 V HN 0.668 nan 8.190 nan 0.000 0.477 566 V N 4.667 124.679 119.914 0.162 0.000 2.488 566 V HA 0.016 4.135 4.120 -0.001 0.000 0.246 566 V C 0.795 176.998 176.094 0.182 0.000 1.046 566 V CA 1.595 63.968 62.300 0.121 0.000 1.053 566 V CB -0.593 31.136 31.823 -0.156 0.000 0.679 566 V HN 1.037 nan 8.190 nan 0.000 0.458 567 K N -0.001 120.550 120.400 0.252 0.000 2.607 567 K HA 0.502 4.822 4.320 -0.001 0.000 0.287 567 K C -1.677 175.218 176.600 0.491 0.000 0.996 567 K CA -0.887 55.562 56.287 0.270 0.000 0.876 567 K CB 1.879 34.450 32.500 0.119 0.000 1.496 567 K HN 0.127 nan 8.250 nan 0.000 0.415 568 Y N -1.874 118.639 120.300 0.355 0.000 2.544 568 Y HA 0.829 5.379 4.550 -0.001 0.000 0.342 568 Y C -1.758 174.420 175.900 0.464 0.000 1.062 568 Y CA -1.084 57.168 58.100 0.253 0.000 1.023 568 Y CB 1.539 39.944 38.460 -0.091 0.000 1.308 568 Y HN 0.962 nan 8.280 nan 0.000 0.457 569 W N 1.718 123.082 121.300 0.108 0.000 3.275 569 W HA 0.826 5.486 4.660 -0.000 0.000 0.306 569 W C -3.582 172.722 176.519 -0.359 0.000 1.259 569 W CA -2.285 55.030 57.345 -0.051 0.000 1.194 569 W CB 1.334 30.721 29.460 -0.120 0.000 1.375 569 W HN 0.468 nan 8.180 nan 0.000 0.564 570 P HA 0.371 nan 4.420 nan 0.000 0.288 570 P C -1.288 175.757 177.300 -0.426 0.000 1.267 570 P CA 0.108 62.555 63.100 -1.088 0.000 0.815 570 P CB 2.521 33.437 31.700 -1.306 0.000 0.989 571 E N 0.972 120.939 120.200 -0.390 0.000 2.372 571 E HA 0.254 4.604 4.350 -0.001 0.000 0.279 571 E C -0.889 175.636 176.600 -0.125 0.000 0.946 571 E CA -0.969 55.352 56.400 -0.133 0.000 0.769 571 E CB 2.103 31.808 29.700 0.009 0.000 1.230 571 E HN 0.275 nan 8.360 nan 0.000 0.442 572 R N 1.995 122.457 120.500 -0.062 0.000 2.421 572 R HA 0.219 4.559 4.340 -0.001 0.000 0.305 572 R C 0.053 176.338 176.300 -0.026 0.000 1.039 572 R CA 0.520 56.591 56.100 -0.047 0.000 1.003 572 R CB 0.262 30.533 30.300 -0.048 0.000 0.959 572 R HN 0.585 nan 8.270 nan 0.000 0.427 573 G N 2.674 111.469 108.800 -0.009 0.000 2.588 573 G HA2 0.042 4.002 3.960 -0.001 0.000 0.281 573 G HA3 0.042 4.002 3.960 -0.001 0.000 0.281 573 G C 0.222 175.127 174.900 0.008 0.000 1.236 573 G CA -0.557 44.548 45.100 0.009 0.000 0.969 573 G HN 0.707 nan 8.290 nan 0.000 0.504 574 K N -0.465 119.941 120.400 0.011 0.000 2.160 574 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 574 K C 2.795 179.398 176.600 0.005 0.000 1.047 574 K CA 1.823 58.110 56.287 0.001 0.000 0.930 574 K CB -0.113 32.384 32.500 -0.005 0.000 0.720 574 K HN 0.486 nan 8.250 nan 0.000 0.450 575 S N -0.726 114.999 115.700 0.042 0.000 2.515 575 S HA 0.008 4.478 4.470 -0.001 0.000 0.231 575 S C 1.575 176.156 174.600 -0.032 0.000 0.987 575 S CA 0.775 59.024 58.200 0.081 0.000 0.936 575 S CB 0.018 63.364 63.200 0.243 0.000 0.766 575 S HN 0.494 nan 8.310 nan 0.000 0.528 576 G N -0.043 108.706 108.800 -0.086 0.000 2.195 576 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.246 576 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.246 576 G C -0.077 174.612 174.900 -0.351 0.000 0.984 576 G CA 0.083 45.036 45.100 -0.244 0.000 0.633 576 G HN 0.504 nan 8.290 nan 0.000 0.525 577 F N 0.911 120.847 119.950 -0.022 0.000 2.377 577 F HA 0.676 5.202 4.527 -0.001 0.000 0.328 577 F C 1.238 177.013 175.800 -0.041 0.000 1.094 577 F CA -1.043 56.943 58.000 -0.023 0.000 1.093 577 F CB 0.822 39.816 39.000 -0.010 0.000 1.214 577 F HN -0.067 nan 8.300 nan 0.000 0.518 578 L N 3.266 124.574 121.223 0.141 0.000 2.410 578 L HA 0.357 4.697 4.340 -0.001 0.000 0.273 578 L C -0.177 176.683 176.870 -0.016 0.000 1.152 578 L CA -0.540 54.294 54.840 -0.010 0.000 0.855 578 L CB 0.211 42.230 42.059 -0.065 0.000 1.129 578 L HN 0.429 nan 8.230 nan 0.000 0.463 579 V N -0.430 119.417 119.914 -0.112 0.000 2.864 579 V HA 0.514 4.633 4.120 -0.001 0.000 0.314 579 V C -1.021 174.897 176.094 -0.293 0.000 1.073 579 V CA -1.059 61.193 62.300 -0.080 0.000 0.956 579 V CB 1.723 33.538 31.823 -0.013 0.000 1.023 579 V HN 0.644 nan 8.190 nan 0.000 0.435 580 W N 2.058 123.296 121.300 -0.104 0.000 2.351 580 W HA 0.721 5.380 4.660 -0.001 0.000 0.311 580 W C 0.575 176.858 176.519 -0.392 0.000 1.168 580 W CA -0.254 56.941 57.345 -0.250 0.000 1.200 580 W CB 1.284 30.669 29.460 -0.125 0.000 1.221 580 W HN 0.499 nan 8.180 nan 0.000 0.519 581 R N 2.863 122.997 120.500 -0.610 0.000 2.711 581 R HA 0.596 4.935 4.340 -0.001 0.000 0.284 581 R C -1.673 174.098 176.300 -0.882 0.000 0.968 581 R CA -1.283 54.343 56.100 -0.791 0.000 0.924 581 R CB 2.073 31.525 30.300 -1.413 0.000 1.162 581 R HN 0.443 nan 8.270 nan 0.000 0.465 582 Y N 1.209 121.399 120.300 -0.184 0.000 2.386 582 Y HA 0.290 4.840 4.550 -0.001 0.000 0.334 582 Y C -0.659 175.339 175.900 0.165 0.000 1.002 582 Y CA -1.009 57.157 58.100 0.110 0.000 1.068 582 Y CB 1.879 40.430 38.460 0.152 0.000 1.203 582 Y HN 0.347 nan 8.280 nan 0.000 0.443 583 L N 5.084 126.559 121.223 0.421 0.000 2.261 583 L HA 0.455 4.794 4.340 -0.001 0.000 0.289 583 L C -1.414 175.485 176.870 0.049 0.000 1.059 583 L CA -0.221 54.774 54.840 0.259 0.000 0.816 583 L CB 0.100 42.319 42.059 0.266 0.000 1.191 583 L HN 0.510 nan 8.230 nan 0.000 0.431 584 L N 5.903 126.992 121.223 -0.223 0.000 2.295 584 L HA 0.550 4.889 4.340 -0.001 0.000 0.285 584 L C -0.054 176.693 176.870 -0.205 0.000 1.035 584 L CA -0.329 54.287 54.840 -0.374 0.000 0.806 584 L CB 1.487 42.895 42.059 -1.084 0.000 1.214 584 L HN 0.718 nan 8.230 nan 0.000 0.426 585 R N 2.327 122.791 120.500 -0.061 0.000 2.621 585 R HA 0.410 4.750 4.340 -0.001 0.000 0.292 585 R C -0.417 175.894 176.300 0.017 0.000 0.969 585 R CA -0.810 55.232 56.100 -0.095 0.000 0.887 585 R CB 2.111 31.986 30.300 -0.707 0.000 1.180 585 R HN 0.590 nan 8.270 nan 0.000 0.450 586 R N 1.739 122.147 120.500 -0.154 0.000 2.491 586 R HA 0.015 4.354 4.340 -0.001 0.000 0.283 586 R C -1.015 175.265 176.300 -0.033 0.000 1.072 586 R CA 0.383 56.158 56.100 -0.542 0.000 1.048 586 R CB 0.545 30.432 30.300 -0.689 0.000 0.983 586 R HN 0.490 nan 8.270 nan 0.000 0.450 587 D N 2.560 122.937 120.400 -0.039 0.000 2.429 587 D HA 0.201 4.840 4.640 -0.001 0.000 0.255 587 D C -1.947 174.336 176.300 -0.029 0.000 1.257 587 D CA -0.317 53.710 54.000 0.046 0.000 0.890 587 D CB 0.513 41.369 40.800 0.093 0.000 1.267 587 D HN 0.394 nan 8.370 nan 0.000 0.521 588 D N 0.673 121.036 120.400 -0.062 0.000 2.937 588 D HA 0.115 4.754 4.640 -0.001 0.000 0.215 588 D C 0.999 177.264 176.300 -0.059 0.000 1.274 588 D CA -0.301 53.666 54.000 -0.055 0.000 0.869 588 D CB 1.838 42.587 40.800 -0.085 0.000 1.675 588 D HN 0.164 nan 8.370 nan 0.000 0.538 589 T N -0.193 114.339 114.554 -0.036 0.000 3.085 589 T HA 0.090 4.439 4.350 -0.001 0.000 0.263 589 T C 0.621 175.294 174.700 -0.045 0.000 1.127 589 T CA 0.277 62.355 62.100 -0.037 0.000 1.103 589 T CB 0.017 68.871 68.868 -0.023 0.000 0.921 589 T HN 0.285 nan 8.240 nan 0.000 0.510 590 E N 3.297 123.470 120.200 -0.046 0.000 2.366 590 E HA 0.196 4.546 4.350 -0.001 0.000 0.266 590 E C -2.447 174.085 176.600 -0.114 0.000 1.015 590 E CA -1.948 54.416 56.400 -0.059 0.000 0.906 590 E CB 0.415 30.093 29.700 -0.037 0.000 0.979 590 E HN 0.317 nan 8.360 nan 0.000 0.443 591 P HA -0.050 nan 4.420 nan 0.000 0.269 591 P C -0.691 176.437 177.300 -0.287 0.000 1.209 591 P CA 0.139 63.133 63.100 -0.177 0.000 0.776 591 P CB 0.492 32.108 31.700 -0.141 0.000 0.876 592 E N 3.783 123.717 120.200 -0.443 0.000 2.414 592 E HA -0.029 4.320 4.350 -0.001 0.000 0.263 592 E C -1.408 174.738 176.600 -0.756 0.000 1.000 592 E CA -1.065 54.833 56.400 -0.836 0.000 0.914 592 E CB 0.026 28.879 29.700 -1.411 0.000 0.948 592 E HN 0.375 nan 8.360 nan 0.000 0.444 593 P HA -0.132 nan 4.420 nan 0.000 0.226 593 P C 0.331 177.595 177.300 -0.061 0.000 1.153 593 P CA 0.887 63.861 63.100 -0.209 0.000 0.777 593 P CB -0.029 31.650 31.700 -0.035 0.000 0.794 594 W N -0.160 121.180 121.300 0.067 0.000 3.197 594 W HA 0.221 4.880 4.660 -0.001 0.000 0.274 594 W C 0.402 176.962 176.519 0.068 0.000 1.297 594 W CA 0.150 57.541 57.345 0.078 0.000 1.662 594 W CB -1.758 27.788 29.460 0.143 0.000 1.106 594 W HN -0.217 nan 8.180 nan 0.000 0.663 595 T N -1.547 112.909 114.554 -0.165 0.000 2.816 595 T HA 0.214 4.563 4.350 -0.001 0.000 0.282 595 T C 1.317 176.010 174.700 -0.012 0.000 0.993 595 T CA -0.454 61.622 62.100 -0.041 0.000 0.994 595 T CB 1.760 70.542 68.868 -0.142 0.000 1.025 595 T HN 0.251 nan 8.240 nan 0.000 0.529 596 R N 0.269 120.777 120.500 0.013 0.000 2.083 596 R HA -0.148 4.192 4.340 -0.001 0.000 0.237 596 R C 1.959 178.250 176.300 -0.016 0.000 1.137 596 R CA 1.943 58.048 56.100 0.008 0.000 0.951 596 R CB -0.398 29.912 30.300 0.016 0.000 0.851 596 R HN 0.772 nan 8.270 nan 0.000 0.434 597 E N -0.670 119.509 120.200 -0.035 0.000 2.072 597 E HA -0.063 4.287 4.350 -0.001 0.000 0.191 597 E C 1.808 178.370 176.600 -0.064 0.000 0.985 597 E CA 1.341 57.714 56.400 -0.045 0.000 0.801 597 E CB -0.472 29.197 29.700 -0.052 0.000 0.750 597 E HN 0.569 nan 8.360 nan 0.000 0.452 598 G N 0.998 109.738 108.800 -0.100 0.000 2.404 598 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.215 598 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.215 598 G C 1.394 176.253 174.900 -0.068 0.000 1.174 598 G CA 0.746 45.775 45.100 -0.118 0.000 0.780 598 G HN 0.179 nan 8.290 nan 0.000 0.537 599 K N 0.271 120.647 120.400 -0.041 0.000 2.097 599 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 599 K C 2.116 178.707 176.600 -0.014 0.000 1.049 599 K CA 1.339 57.619 56.287 -0.012 0.000 0.933 599 K CB -0.092 32.415 32.500 0.012 0.000 0.717 599 K HN 0.131 nan 8.250 nan 0.000 0.442 600 D N 0.236 120.626 120.400 -0.017 0.000 2.117 600 D HA -0.139 4.500 4.640 -0.001 0.000 0.198 600 D C 1.889 178.178 176.300 -0.019 0.000 0.982 600 D CA 1.000 54.992 54.000 -0.014 0.000 0.828 600 D CB -0.046 40.746 40.800 -0.013 0.000 0.967 600 D HN 0.136 nan 8.370 nan 0.000 0.464 601 R N 0.205 120.688 120.500 -0.028 0.000 2.075 601 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 601 R C 2.004 178.289 176.300 -0.026 0.000 1.126 601 R CA 1.518 57.602 56.100 -0.028 0.000 0.963 601 R CB -0.216 30.062 30.300 -0.037 0.000 0.858 601 R HN 0.022 nan 8.270 nan 0.000 0.435 602 T N 0.684 115.220 114.554 -0.030 0.000 2.720 602 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 602 T C 1.721 176.407 174.700 -0.024 0.000 1.037 602 T CA 1.594 63.676 62.100 -0.030 0.000 1.144 602 T CB -0.243 68.607 68.868 -0.031 0.000 0.864 602 T HN 0.328 nan 8.240 nan 0.000 0.444 603 R N 0.814 121.303 120.500 -0.018 0.000 2.066 603 R HA -0.074 4.265 4.340 -0.001 0.000 0.232 603 R C 2.467 178.760 176.300 -0.012 0.000 1.131 603 R CA 1.413 57.506 56.100 -0.012 0.000 0.955 603 R CB -0.212 30.083 30.300 -0.007 0.000 0.851 603 R HN 0.469 nan 8.270 nan 0.000 0.432 604 Q N 0.310 120.103 119.800 -0.012 0.000 2.112 604 Q HA -0.162 4.178 4.340 -0.001 0.000 0.206 604 Q C 2.143 178.137 176.000 -0.010 0.000 0.987 604 Q CA 1.685 57.483 55.803 -0.009 0.000 0.858 604 Q CB -0.085 28.647 28.738 -0.010 0.000 0.905 604 Q HN 0.403 nan 8.270 nan 0.000 0.420 605 L N -0.937 120.278 121.223 -0.014 0.000 2.478 605 L HA 0.061 4.400 4.340 -0.001 0.000 0.223 605 L C 1.167 178.026 176.870 -0.018 0.000 1.140 605 L CA 0.417 55.248 54.840 -0.014 0.000 0.842 605 L CB -0.268 41.781 42.059 -0.017 0.000 0.953 605 L HN 0.438 nan 8.230 nan 0.000 0.452 606 G N 1.044 109.833 108.800 -0.018 0.000 2.221 606 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.265 606 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.265 606 G C 0.154 175.036 174.900 -0.030 0.000 1.041 606 G CA -0.176 44.913 45.100 -0.018 0.000 0.807 606 G HN 0.241 nan 8.290 nan 0.000 0.502 607 L N 0.960 122.157 121.223 -0.043 0.000 2.416 607 L HA 0.575 4.915 4.340 -0.001 0.000 0.272 607 L C 1.136 177.962 176.870 -0.073 0.000 1.161 607 L CA 0.511 55.307 54.840 -0.074 0.000 0.845 607 L CB 0.818 42.821 42.059 -0.093 0.000 1.119 607 L HN 0.472 nan 8.230 nan 0.000 0.464 608 T N 0.081 114.580 114.554 -0.092 0.000 2.883 608 T HA 0.485 4.834 4.350 -0.001 0.000 0.296 608 T C -0.401 174.218 174.700 -0.136 0.000 1.117 608 T CA -1.050 61.005 62.100 -0.075 0.000 1.006 608 T CB 1.574 70.430 68.868 -0.020 0.000 1.191 608 T HN 0.393 nan 8.240 nan 0.000 0.508 609 M N 2.858 122.380 119.600 -0.130 0.000 2.284 609 M HA 0.190 4.669 4.480 -0.001 0.000 0.351 609 M C -0.291 175.815 176.300 -0.324 0.000 1.443 609 M CA 0.334 55.469 55.300 -0.275 0.000 1.031 609 M CB -0.034 32.378 32.600 -0.314 0.000 1.893 609 M HN 0.498 nan 8.290 nan 0.000 0.456 610 Q N 5.190 124.772 119.800 -0.363 0.000 2.303 610 Q HA 0.303 4.643 4.340 -0.001 0.000 0.257 610 Q C -1.534 174.328 176.000 -0.230 0.000 0.941 610 Q CA 0.068 55.762 55.803 -0.182 0.000 0.931 610 Q CB 0.722 29.406 28.738 -0.090 0.000 1.215 610 Q HN 0.707 nan 8.270 nan 0.000 0.437 611 Y N 1.310 121.682 120.300 0.119 0.000 2.528 611 Y HA 0.426 4.976 4.550 -0.001 0.000 0.335 611 Y C -1.460 174.550 175.900 0.184 0.000 1.093 611 Y CA -2.093 56.109 58.100 0.170 0.000 1.134 611 Y CB 0.351 38.889 38.460 0.130 0.000 1.253 611 Y HN 0.498 nan 8.280 nan 0.000 0.478 612 P HA 0.000 nan 4.420 nan 0.000 0.216 612 P CA 0.000 63.244 63.100 0.241 0.000 0.800 612 P CB 0.000 31.814 31.700 0.190 0.000 0.726