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 2zke_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 0.000 174.582 174.600 -0.030 0.000 1.055 404 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 404 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 405 G N 3.982 112.762 108.800 -0.033 0.000 2.651 405 G HA2 -0.352 3.594 3.960 -0.023 0.000 0.387 405 G HA3 -0.352 3.594 3.960 -0.023 0.000 0.387 405 G C 0.722 175.541 174.900 -0.136 0.000 1.291 405 G CA 1.411 46.470 45.100 -0.068 0.000 0.958 405 G HN 0.529 nan 8.290 nan 0.000 0.549 406 M N 1.759 121.210 119.600 -0.249 0.000 2.563 406 M HA 0.266 4.732 4.480 -0.023 0.000 0.231 406 M C 2.724 178.934 176.300 -0.150 0.000 1.136 406 M CA 0.962 56.059 55.300 -0.340 0.000 1.026 406 M CB -0.928 31.136 32.600 -0.893 0.000 1.597 406 M HN 0.643 nan 8.290 nan 0.000 0.495 407 A N -0.333 122.437 122.820 -0.083 0.000 1.933 407 A HA -0.142 4.164 4.320 -0.023 0.000 0.218 407 A C 1.894 179.450 177.584 -0.048 0.000 1.175 407 A CA 1.494 53.503 52.037 -0.046 0.000 0.628 407 A CB -0.483 18.499 19.000 -0.030 0.000 0.814 407 A HN 0.600 nan 8.150 nan 0.000 0.444 408 C N -0.734 118.546 119.300 -0.033 0.000 3.255 408 C HA 0.439 4.885 4.460 -0.023 0.000 0.282 408 C C 0.728 175.734 174.990 0.027 0.000 1.441 408 C CA -0.377 58.637 59.018 -0.008 0.000 1.785 408 C CB -1.284 26.446 27.740 -0.017 0.000 2.583 408 C HN 0.486 nan 8.230 nan 0.000 0.615 409 V N 0.635 120.568 119.914 0.031 0.000 2.732 409 V HA 0.848 4.954 4.120 -0.023 0.000 0.297 409 V C 0.543 176.664 176.094 0.046 0.000 1.060 409 V CA 0.344 62.651 62.300 0.011 0.000 1.038 409 V CB 0.754 32.546 31.823 -0.052 0.000 1.003 409 V HN 0.317 nan 8.190 nan 0.000 0.481 410 G N 4.103 112.891 108.800 -0.020 0.000 2.532 410 G HA2 0.545 4.491 3.960 -0.023 0.000 0.291 410 G HA3 0.545 4.491 3.960 -0.023 0.000 0.291 410 G C -0.263 174.551 174.900 -0.143 0.000 1.349 410 G CA -1.287 43.759 45.100 -0.091 0.000 1.038 410 G HN 0.933 nan 8.290 nan 0.000 0.518 411 R N -1.095 119.306 120.500 -0.164 0.000 2.531 411 R HA 0.325 4.651 4.340 -0.023 0.000 0.273 411 R C 1.423 177.673 176.300 -0.083 0.000 1.070 411 R CA 0.324 56.340 56.100 -0.140 0.000 1.112 411 R CB 0.720 30.928 30.300 -0.154 0.000 1.049 411 R HN 0.612 nan 8.270 nan 0.000 0.508 412 T N -3.040 111.477 114.554 -0.060 0.000 3.100 412 T HA 0.032 4.367 4.350 -0.023 0.000 0.253 412 T C 0.670 175.349 174.700 -0.035 0.000 1.118 412 T CA 0.270 62.348 62.100 -0.036 0.000 1.058 412 T CB 0.308 69.167 68.868 -0.015 0.000 0.953 412 T HN 0.497 nan 8.240 nan 0.000 0.515 413 T N 0.327 114.852 114.554 -0.049 0.000 2.827 413 T HA 0.410 4.745 4.350 -0.023 0.000 0.328 413 T C -2.503 172.158 174.700 -0.064 0.000 1.598 413 T CA -0.759 61.314 62.100 -0.044 0.000 1.043 413 T CB 2.305 71.159 68.868 -0.024 0.000 1.447 413 T HN 0.326 nan 8.240 nan 0.000 0.491 414 E N 1.275 121.439 120.200 -0.060 0.000 2.246 414 E HA 0.450 4.786 4.350 -0.023 0.000 0.266 414 E C -0.635 175.925 176.600 -0.066 0.000 0.880 414 E CA -0.694 55.662 56.400 -0.074 0.000 0.762 414 E CB 1.295 30.950 29.700 -0.075 0.000 1.180 414 E HN 0.773 nan 8.360 nan 0.000 0.416 415 C N 4.491 123.746 119.300 -0.076 0.000 2.648 415 C HA 0.166 4.611 4.460 -0.023 0.000 0.406 415 C C 1.555 176.497 174.990 -0.079 0.000 1.406 415 C CA 0.757 59.731 59.018 -0.072 0.000 1.610 415 C CB -1.051 26.639 27.740 -0.083 0.000 2.451 415 C HN 0.848 nan 8.230 nan 0.000 0.608 416 T N 2.777 117.290 114.554 -0.069 0.000 2.959 416 T HA 0.028 4.364 4.350 -0.023 0.000 0.254 416 T C 1.670 176.325 174.700 -0.076 0.000 1.003 416 T CA 0.475 62.533 62.100 -0.070 0.000 0.950 416 T CB -0.379 68.457 68.868 -0.054 0.000 1.090 416 T HN 0.702 nan 8.240 nan 0.000 0.503 417 I N 2.635 123.159 120.570 -0.077 0.000 2.300 417 I HA -0.075 4.081 4.170 -0.023 0.000 0.252 417 I C 0.450 176.493 176.117 -0.124 0.000 1.119 417 I CA 1.096 62.346 61.300 -0.084 0.000 1.384 417 I CB 0.127 38.081 38.000 -0.076 0.000 1.062 417 I HN 0.364 nan 8.210 nan 0.000 0.426 418 V N -2.981 116.835 119.914 -0.163 0.000 3.040 418 V HA 0.653 4.759 4.120 -0.023 0.000 0.312 418 V C -2.659 173.346 176.094 -0.147 0.000 1.115 418 V CA -1.784 60.392 62.300 -0.205 0.000 0.998 418 V CB 1.168 32.714 31.823 -0.462 0.000 1.042 418 V HN -0.110 nan 8.190 nan 0.000 0.433 419 P HA 0.383 nan 4.420 nan 0.000 0.282 419 P C 0.634 177.843 177.300 -0.151 0.000 1.287 419 P CA 0.109 63.141 63.100 -0.113 0.000 0.792 419 P CB 1.553 33.196 31.700 -0.095 0.000 1.163 420 A N 1.089 123.813 122.820 -0.160 0.000 2.070 420 A HA -0.158 4.148 4.320 -0.023 0.000 0.220 420 A C 1.282 178.580 177.584 -0.477 0.000 1.159 420 A CA 1.526 53.455 52.037 -0.180 0.000 0.656 420 A CB -1.318 17.625 19.000 -0.094 0.000 0.800 420 A HN 0.724 nan 8.150 nan 0.000 0.453 421 N N -0.428 117.930 118.700 -0.569 0.000 2.451 421 N HA 0.055 4.781 4.740 -0.023 0.000 0.264 421 N C -0.311 174.672 175.510 -0.880 0.000 1.167 421 N CA -0.391 52.003 53.050 -1.095 0.000 0.898 421 N CB -0.971 37.203 38.487 -0.522 0.000 1.176 421 N HN 0.483 nan 8.380 nan 0.000 0.507 422 H N 0.479 119.120 119.070 -0.715 0.000 2.800 422 H HA 0.292 4.835 4.556 -0.023 0.000 0.291 422 H C -0.853 174.298 175.328 -0.296 0.000 1.076 422 H CA -0.444 55.387 56.048 -0.362 0.000 1.452 422 H CB 0.071 29.719 29.762 -0.190 0.000 1.461 422 H HN -0.029 nan 8.280 nan 0.000 0.488 423 F N 4.057 123.805 119.950 -0.336 0.000 2.412 423 F HA 0.442 4.957 4.527 -0.020 0.000 0.348 423 F C 1.380 176.854 175.800 -0.544 0.000 1.102 423 F CA 1.004 58.872 58.000 -0.219 0.000 1.196 423 F CB 1.040 39.991 39.000 -0.082 0.000 1.144 423 F HN 0.929 nan 8.300 nan 0.000 0.541 424 G N 3.154 111.972 108.800 0.029 0.000 2.566 424 G HA2 -0.069 3.877 3.960 -0.023 0.000 0.599 424 G HA3 -0.069 3.877 3.960 -0.023 0.000 0.599 424 G C -3.187 171.847 174.900 0.224 0.000 1.292 424 G CA -1.564 43.585 45.100 0.081 0.000 0.922 424 G HN 0.458 nan 8.290 nan 0.000 0.514 425 P HA 0.347 nan 4.420 nan 0.000 0.268 425 P C 0.222 177.691 177.300 0.281 0.000 1.208 425 P CA -0.282 62.986 63.100 0.281 0.000 0.777 425 P CB 0.359 32.214 31.700 0.259 0.000 0.875 426 I N 3.775 124.413 120.570 0.114 0.000 2.301 426 I HA 0.195 4.351 4.170 -0.023 0.000 0.292 426 I C -1.990 174.134 176.117 0.012 0.000 1.046 426 I CA -3.122 58.175 61.300 -0.004 0.000 1.282 426 I CB -0.083 37.888 38.000 -0.048 0.000 1.409 426 I HN 0.144 nan 8.210 nan 0.000 0.484 427 P HA 0.008 nan 4.420 nan 0.000 0.263 427 P C 0.931 178.242 177.300 0.019 0.000 1.168 427 P CA 0.683 63.788 63.100 0.009 0.000 0.759 427 P CB 0.405 32.090 31.700 -0.025 0.000 0.782 428 G N 1.516 110.339 108.800 0.039 0.000 2.225 428 G HA2 -0.211 3.735 3.960 -0.023 0.000 0.267 428 G HA3 -0.211 3.735 3.960 -0.023 0.000 0.267 428 G C -0.052 174.884 174.900 0.060 0.000 1.024 428 G CA -0.018 45.107 45.100 0.042 0.000 0.784 428 G HN 0.530 nan 8.290 nan 0.000 0.507 429 V N 2.363 122.327 119.914 0.084 0.000 2.327 429 V HA 0.400 4.506 4.120 -0.023 0.000 0.272 429 V C -1.510 174.697 176.094 0.188 0.000 1.019 429 V CA -1.267 61.104 62.300 0.118 0.000 0.814 429 V CB 1.702 33.584 31.823 0.097 0.000 1.040 429 V HN 0.279 nan 8.190 nan 0.000 0.440 430 P HA 0.297 nan 4.420 nan 0.000 0.276 430 P C -0.055 177.421 177.300 0.293 0.000 1.244 430 P CA -0.227 62.987 63.100 0.190 0.000 0.801 430 P CB 1.331 33.083 31.700 0.086 0.000 1.006 431 V N 1.536 121.583 119.914 0.223 0.000 2.644 431 V HA 0.230 4.336 4.120 -0.023 0.000 0.305 431 V C 1.786 177.892 176.094 0.019 0.000 1.053 431 V CA 2.192 64.506 62.300 0.023 0.000 1.186 431 V CB -0.405 31.335 31.823 -0.139 0.000 0.895 431 V HN 1.113 nan 8.190 nan 0.000 0.490 432 G N 3.658 112.471 108.800 0.021 0.000 2.284 432 G HA2 -0.230 3.716 3.960 -0.023 0.000 0.216 432 G HA3 -0.230 3.716 3.960 -0.023 0.000 0.216 432 G C 0.394 175.266 174.900 -0.048 0.000 1.009 432 G CA -0.019 45.078 45.100 -0.004 0.000 0.625 432 G HN 0.783 nan 8.290 nan 0.000 0.501 433 T N 2.224 116.740 114.554 -0.063 0.000 2.933 433 T HA 0.432 4.768 4.350 -0.023 0.000 0.306 433 T C 0.425 174.784 174.700 -0.567 0.000 1.045 433 T CA 0.855 62.738 62.100 -0.362 0.000 1.143 433 T CB 0.646 69.254 68.868 -0.435 0.000 1.003 433 T HN 0.365 nan 8.240 nan 0.000 0.540 434 M N 2.846 122.015 119.600 -0.718 0.000 2.465 434 M HA 0.510 4.976 4.480 -0.023 0.000 0.316 434 M C -1.052 174.856 176.300 -0.653 0.000 1.121 434 M CA -0.534 54.485 55.300 -0.468 0.000 0.934 434 M CB 2.274 34.725 32.600 -0.249 0.000 1.692 434 M HN 0.552 nan 8.290 nan 0.000 0.444 435 W N 0.704 121.961 121.300 -0.072 0.000 3.138 435 W HA 0.369 5.016 4.660 -0.023 0.000 0.331 435 W C 0.310 176.709 176.519 -0.200 0.000 1.166 435 W CA -0.769 56.509 57.345 -0.112 0.000 1.212 435 W CB 1.632 31.075 29.460 -0.029 0.000 1.399 435 W HN 0.638 nan 8.180 nan 0.000 0.514 436 R N 1.286 121.724 120.500 -0.104 0.000 2.073 436 R HA 0.064 4.390 4.340 -0.023 0.000 0.229 436 R C -0.003 176.034 176.300 -0.439 0.000 1.120 436 R CA 1.470 57.314 56.100 -0.426 0.000 0.967 436 R CB -0.314 29.563 30.300 -0.705 0.000 0.862 436 R HN 0.247 nan 8.270 nan 0.000 0.436 437 F N -0.714 119.291 119.950 0.091 0.000 2.593 437 F HA 0.464 4.981 4.527 -0.017 0.000 0.320 437 F C 1.321 177.150 175.800 0.048 0.000 1.060 437 F CA -1.104 56.942 58.000 0.075 0.000 0.940 437 F CB 1.288 40.333 39.000 0.076 0.000 1.268 437 F HN -0.325 nan 8.300 nan 0.000 0.475 438 R N 0.429 121.089 120.500 0.267 0.000 2.096 438 R HA -0.093 4.233 4.340 -0.023 0.000 0.235 438 R C 2.077 178.405 176.300 0.047 0.000 1.127 438 R CA 1.131 57.312 56.100 0.135 0.000 0.968 438 R CB -0.714 29.697 30.300 0.185 0.000 0.861 438 R HN 0.572 nan 8.270 nan 0.000 0.440 439 V N 1.675 121.635 119.914 0.076 0.000 2.392 439 V HA -0.309 3.797 4.120 -0.023 0.000 0.249 439 V C 1.999 178.020 176.094 -0.121 0.000 1.059 439 V CA 1.889 64.131 62.300 -0.098 0.000 1.051 439 V CB -0.188 31.557 31.823 -0.130 0.000 0.658 439 V HN 0.388 nan 8.190 nan 0.000 0.455 440 Q N -0.892 118.881 119.800 -0.044 0.000 2.124 440 Q HA -0.143 4.183 4.340 -0.023 0.000 0.202 440 Q C 2.184 177.876 176.000 -0.512 0.000 0.977 440 Q CA 1.895 57.638 55.803 -0.101 0.000 0.850 440 Q CB -0.238 28.596 28.738 0.159 0.000 0.901 440 Q HN 0.620 nan 8.270 nan 0.000 0.429 441 V N 0.236 119.752 119.914 -0.663 0.000 2.515 441 V HA -0.238 3.868 4.120 -0.023 0.000 0.250 441 V C 2.296 178.042 176.094 -0.580 0.000 1.058 441 V CA 1.772 63.442 62.300 -1.050 0.000 1.064 441 V CB -0.466 30.926 31.823 -0.717 0.000 0.675 441 V HN 0.367 nan 8.190 nan 0.000 0.461 442 S N 0.008 115.502 115.700 -0.343 0.000 2.345 442 S HA -0.251 4.205 4.470 -0.023 0.000 0.220 442 S C 1.953 176.409 174.600 -0.240 0.000 1.031 442 S CA 1.926 59.967 58.200 -0.265 0.000 0.996 442 S CB -0.316 62.737 63.200 -0.245 0.000 0.882 442 S HN 0.690 nan 8.310 nan 0.000 0.445 443 E N 0.877 120.948 120.200 -0.215 0.000 2.169 443 E HA -0.178 4.158 4.350 -0.023 0.000 0.202 443 E C 2.288 178.816 176.600 -0.120 0.000 1.016 443 E CA 1.656 57.971 56.400 -0.142 0.000 0.817 443 E CB -0.278 29.369 29.700 -0.088 0.000 0.736 443 E HN 0.795 nan 8.360 nan 0.000 0.462 444 S N -1.152 114.446 115.700 -0.169 0.000 2.447 444 S HA 0.008 4.464 4.470 -0.023 0.000 0.233 444 S C 1.787 176.332 174.600 -0.091 0.000 1.006 444 S CA 0.740 58.896 58.200 -0.073 0.000 0.957 444 S CB 0.209 63.379 63.200 -0.049 0.000 0.773 444 S HN 0.460 nan 8.310 nan 0.000 0.507 445 G N -0.112 108.602 108.800 -0.143 0.000 2.175 445 G HA2 -0.272 3.673 3.960 -0.023 0.000 0.244 445 G HA3 -0.272 3.673 3.960 -0.023 0.000 0.244 445 G C 0.724 175.558 174.900 -0.108 0.000 0.982 445 G CA 0.227 45.255 45.100 -0.119 0.000 0.641 445 G HN 0.573 nan 8.290 nan 0.000 0.527 446 V N -0.303 119.509 119.914 -0.170 0.000 2.453 446 V HA 0.167 4.273 4.120 -0.023 0.000 0.247 446 V C 1.031 177.121 176.094 -0.006 0.000 1.048 446 V CA 2.268 64.471 62.300 -0.162 0.000 1.049 446 V CB -0.013 31.625 31.823 -0.309 0.000 0.672 446 V HN 0.668 nan 8.190 nan 0.000 0.457 447 H N -1.150 117.813 119.070 -0.179 0.000 3.059 447 H HA 0.414 4.956 4.556 -0.022 0.000 0.302 447 H C 0.908 176.154 175.328 -0.136 0.000 1.264 447 H CA -0.466 55.528 56.048 -0.089 0.000 1.615 447 H CB 0.540 30.258 29.762 -0.074 0.000 1.795 447 H HN -0.039 nan 8.280 nan 0.000 0.556 448 R N 2.489 122.742 120.500 -0.412 0.000 2.092 448 R HA 0.022 4.348 4.340 -0.023 0.000 0.231 448 R C -1.475 174.562 176.300 -0.438 0.000 1.119 448 R CA 0.340 56.190 56.100 -0.417 0.000 0.970 448 R CB -0.777 29.254 30.300 -0.449 0.000 0.864 448 R HN 0.413 nan 8.270 nan 0.000 0.440 449 P HA -0.026 nan 4.420 nan 0.000 0.269 449 P C -0.107 177.139 177.300 -0.089 0.000 1.252 449 P CA 0.291 63.206 63.100 -0.307 0.000 0.780 449 P CB 0.530 32.051 31.700 -0.298 0.000 0.829 450 H N 3.398 122.389 119.070 -0.131 0.000 2.297 450 H HA -0.234 4.312 4.556 -0.017 0.000 0.277 450 H C 1.270 176.601 175.328 0.005 0.000 1.141 450 H CA 2.531 58.545 56.048 -0.057 0.000 1.159 450 H CB -0.449 29.278 29.762 -0.059 0.000 1.378 450 H HN 0.158 nan 8.280 nan 0.000 0.482 451 V N -1.029 118.960 119.914 0.124 0.000 3.058 451 V HA 0.343 4.449 4.120 -0.023 0.000 0.233 451 V C 1.140 177.301 176.094 0.112 0.000 1.255 451 V CA 0.493 62.829 62.300 0.060 0.000 1.267 451 V CB -0.313 31.490 31.823 -0.033 0.000 1.049 451 V HN 0.582 nan 8.190 nan 0.000 0.486 452 A N 0.587 123.476 122.820 0.115 0.000 2.386 452 A HA 0.499 4.805 4.320 -0.023 0.000 0.248 452 A C 1.634 179.369 177.584 0.252 0.000 1.082 452 A CA 0.539 52.665 52.037 0.147 0.000 0.789 452 A CB 0.295 19.355 19.000 0.101 0.000 1.025 452 A HN 0.440 nan 8.150 nan 0.000 0.490 453 G N 0.393 109.324 108.800 0.218 0.000 2.422 453 G HA2 0.155 4.101 3.960 -0.023 0.000 0.218 453 G HA3 0.155 4.101 3.960 -0.023 0.000 0.218 453 G C 0.389 175.448 174.900 0.266 0.000 1.140 453 G CA 0.783 46.029 45.100 0.243 0.000 0.775 453 G HN 0.610 nan 8.290 nan 0.000 0.545 454 I N -1.056 119.668 120.570 0.256 0.000 2.545 454 I HA 0.293 4.448 4.170 -0.023 0.000 0.292 454 I C -0.811 175.459 176.117 0.255 0.000 1.040 454 I CA -0.893 60.538 61.300 0.219 0.000 1.068 454 I CB 2.621 40.656 38.000 0.059 0.000 1.251 454 I HN 0.071 nan 8.210 nan 0.000 0.424 455 H N 4.938 124.093 119.070 0.141 0.000 2.504 455 H HA 0.751 5.295 4.556 -0.020 0.000 0.322 455 H C -0.558 174.766 175.328 -0.007 0.000 1.055 455 H CA -0.534 55.527 56.048 0.021 0.000 1.231 455 H CB 1.270 31.008 29.762 -0.041 0.000 1.417 455 H HN 0.809 nan 8.280 nan 0.000 0.472 456 G N 3.864 112.669 108.800 0.008 0.000 2.559 456 G HA2 0.343 4.289 3.960 -0.023 0.000 0.291 456 G HA3 0.343 4.289 3.960 -0.023 0.000 0.291 456 G C -1.662 173.173 174.900 -0.109 0.000 1.424 456 G CA -1.005 43.883 45.100 -0.354 0.000 0.786 456 G HN 0.598 nan 8.290 nan 0.000 0.485 457 R N 0.011 120.405 120.500 -0.177 0.000 2.480 457 R HA 0.432 4.758 4.340 -0.023 0.000 0.306 457 R C 1.166 177.429 176.300 -0.061 0.000 0.958 457 R CA -0.198 55.884 56.100 -0.030 0.000 0.861 457 R CB 1.846 32.182 30.300 0.061 0.000 1.171 457 R HN 0.606 nan 8.270 nan 0.000 0.445 458 S N 1.159 116.836 115.700 -0.038 0.000 2.595 458 S HA -0.124 4.332 4.470 -0.023 0.000 0.235 458 S C 0.871 175.450 174.600 -0.035 0.000 0.974 458 S CA 0.676 58.846 58.200 -0.051 0.000 0.942 458 S CB -0.225 62.952 63.200 -0.039 0.000 0.766 458 S HN 0.764 nan 8.310 nan 0.000 0.536 459 N N -0.112 118.581 118.700 -0.011 0.000 2.275 459 N HA 0.143 4.869 4.740 -0.023 0.000 0.236 459 N C -0.051 175.474 175.510 0.025 0.000 1.154 459 N CA 0.225 53.277 53.050 0.004 0.000 0.866 459 N CB 0.706 39.202 38.487 0.014 0.000 1.093 459 N HN 0.386 nan 8.380 nan 0.000 0.515 460 D N -0.554 119.863 120.400 0.028 0.000 2.574 460 D HA 0.249 4.875 4.640 -0.023 0.000 0.166 460 D C 0.258 176.641 176.300 0.137 0.000 1.445 460 D CA 1.456 55.522 54.000 0.110 0.000 1.453 460 D CB 0.724 41.620 40.800 0.159 0.000 1.814 460 D HN 0.286 nan 8.370 nan 0.000 0.327 461 G N -0.206 108.600 108.800 0.010 0.000 0.000 461 G HA2 0.529 4.475 3.960 -0.023 0.000 0.000 461 G HA3 0.529 4.475 3.960 -0.023 0.000 0.000 461 G C -1.576 173.095 174.900 -0.382 0.000 0.000 461 G CA -0.050 45.032 45.100 -0.030 0.000 0.000 461 G HN 0.564 nan 8.290 nan 0.000 0.000 462 A N -0.805 121.849 122.820 -0.277 0.000 2.292 462 A HA 0.754 5.060 4.320 -0.023 0.000 0.319 462 A C 0.223 177.618 177.584 -0.316 0.000 1.206 462 A CA -0.444 51.337 52.037 -0.427 0.000 0.835 462 A CB 0.614 19.469 19.000 -0.242 0.000 1.164 462 A HN 0.879 nan 8.150 nan 0.000 0.505 463 Y N 1.761 121.989 120.300 -0.120 0.000 2.343 463 Y HA 0.174 4.711 4.550 -0.022 0.000 0.294 463 Y C 1.408 177.337 175.900 0.049 0.000 1.122 463 Y CA 0.786 58.797 58.100 -0.147 0.000 1.173 463 Y CB -0.044 38.135 38.460 -0.469 0.000 1.077 463 Y HN 0.750 nan 8.280 nan 0.000 0.542 464 S N -0.076 115.750 115.700 0.210 0.000 2.625 464 S HA 0.773 5.229 4.470 -0.023 0.000 0.271 464 S C -1.348 173.380 174.600 0.212 0.000 1.161 464 S CA -0.817 57.546 58.200 0.271 0.000 0.820 464 S CB 2.083 65.561 63.200 0.463 0.000 1.137 464 S HN 0.213 nan 8.310 nan 0.000 0.470 465 L N -1.838 119.373 121.223 -0.019 0.000 2.765 465 L HA 0.982 5.308 4.340 -0.023 0.000 0.263 465 L C -1.725 174.870 176.870 -0.459 0.000 1.068 465 L CA -0.972 53.714 54.840 -0.257 0.000 0.903 465 L CB 0.978 42.789 42.059 -0.414 0.000 1.512 465 L HN 0.624 nan 8.230 nan 0.000 0.404 466 V N 0.958 120.651 119.914 -0.370 0.000 2.709 466 V HA 0.549 4.654 4.120 -0.023 0.000 0.308 466 V C -0.500 175.596 176.094 0.002 0.000 1.062 466 V CA -0.514 61.647 62.300 -0.231 0.000 0.901 466 V CB 1.748 33.440 31.823 -0.218 0.000 1.003 466 V HN 0.713 nan 8.190 nan 0.000 0.425 467 L N 3.684 124.870 121.223 -0.063 0.000 2.264 467 L HA 0.654 4.980 4.340 -0.023 0.000 0.287 467 L C 0.782 177.647 176.870 -0.008 0.000 1.039 467 L CA -0.085 54.743 54.840 -0.019 0.000 0.829 467 L CB 1.355 43.287 42.059 -0.212 0.000 1.211 467 L HN 0.858 nan 8.230 nan 0.000 0.427 468 A N 2.192 125.036 122.820 0.039 0.000 2.571 468 A HA 0.466 4.772 4.320 -0.023 0.000 0.274 468 A C 1.332 178.945 177.584 0.049 0.000 1.196 468 A CA 0.272 52.334 52.037 0.043 0.000 0.957 468 A CB 0.313 19.351 19.000 0.063 0.000 1.150 468 A HN 0.861 nan 8.150 nan 0.000 0.539 469 G N -0.636 108.192 108.800 0.047 0.000 2.258 469 G HA2 -0.230 3.716 3.960 -0.023 0.000 0.274 469 G HA3 -0.230 3.716 3.960 -0.023 0.000 0.274 469 G C 1.153 176.088 174.900 0.058 0.000 1.021 469 G CA 0.709 45.842 45.100 0.055 0.000 0.798 469 G HN 1.304 nan 8.290 nan 0.000 0.507 470 G N -1.109 107.746 108.800 0.092 0.000 2.448 470 G HA2 0.189 4.135 3.960 -0.023 0.000 0.218 470 G HA3 0.189 4.135 3.960 -0.023 0.000 0.218 470 G C 0.447 175.299 174.900 -0.079 0.000 1.135 470 G CA 0.698 45.823 45.100 0.041 0.000 0.784 470 G HN 0.503 nan 8.290 nan 0.000 0.543 471 Y N 0.951 121.201 120.300 -0.084 0.000 2.356 471 Y HA 0.234 4.769 4.550 -0.025 0.000 0.334 471 Y C 1.405 177.245 175.900 -0.100 0.000 0.958 471 Y CA -1.508 56.533 58.100 -0.099 0.000 1.196 471 Y CB 1.387 39.754 38.460 -0.155 0.000 1.137 471 Y HN 0.219 nan 8.280 nan 0.000 0.485 472 E N 0.816 121.011 120.200 -0.009 0.000 2.331 472 E HA -0.231 4.105 4.350 -0.023 0.000 0.199 472 E C -0.098 176.476 176.600 -0.044 0.000 1.008 472 E CA 1.597 57.966 56.400 -0.053 0.000 0.843 472 E CB 0.105 29.766 29.700 -0.066 0.000 0.761 472 E HN 0.672 nan 8.360 nan 0.000 0.507 473 D N 1.349 121.755 120.400 0.010 0.000 2.349 473 D HA 0.004 4.630 4.640 -0.023 0.000 0.215 473 D C -0.299 175.997 176.300 -0.007 0.000 1.016 473 D CA 0.158 54.155 54.000 -0.005 0.000 0.870 473 D CB 0.011 40.812 40.800 0.001 0.000 0.917 473 D HN 0.146 nan 8.370 nan 0.000 0.524 474 D N 0.849 121.240 120.400 -0.016 0.000 2.455 474 D HA 0.073 4.699 4.640 -0.023 0.000 0.241 474 D C 0.099 176.417 176.300 0.029 0.000 1.138 474 D CA 0.377 54.375 54.000 -0.002 0.000 0.877 474 D CB 1.740 42.517 40.800 -0.040 0.000 1.187 474 D HN -0.192 nan 8.370 nan 0.000 0.451 475 V N 2.514 122.487 119.914 0.098 0.000 2.577 475 V HA 0.223 4.329 4.120 -0.023 0.000 0.303 475 V C -0.431 175.743 176.094 0.135 0.000 1.042 475 V CA -0.866 61.493 62.300 0.097 0.000 0.872 475 V CB 2.271 34.165 31.823 0.119 0.000 0.998 475 V HN 0.414 nan 8.190 nan 0.000 0.423 476 D N 3.279 123.727 120.400 0.079 0.000 2.408 476 D HA 0.366 4.992 4.640 -0.023 0.000 0.243 476 D C -0.050 176.269 176.300 0.032 0.000 1.075 476 D CA -0.312 53.715 54.000 0.044 0.000 0.832 476 D CB 1.456 42.247 40.800 -0.015 0.000 1.162 476 D HN 0.444 nan 8.370 nan 0.000 0.515 477 N N 2.405 120.987 118.700 -0.195 0.000 2.282 477 N HA 0.214 4.940 4.740 -0.023 0.000 0.240 477 N C 1.128 176.173 175.510 -0.775 0.000 1.182 477 N CA 0.420 53.241 53.050 -0.381 0.000 0.874 477 N CB 1.246 39.084 38.487 -1.081 0.000 1.126 477 N HN 0.751 nan 8.380 nan 0.000 0.516 478 G N 2.296 110.275 108.800 -1.369 0.000 4.766 478 G HA2 -0.420 3.526 3.960 -0.023 0.000 0.314 478 G HA3 -0.420 3.526 3.960 -0.023 0.000 0.314 478 G C 0.820 175.603 174.900 -0.195 0.000 1.427 478 G CA 0.421 44.480 45.100 -1.735 0.000 1.024 478 G HN 0.446 nan 8.290 nan 0.000 0.754 479 N N 0.550 119.281 118.700 0.051 0.000 2.459 479 N HA 0.082 4.808 4.740 -0.023 0.000 0.181 479 N C 0.604 176.358 175.510 0.408 0.000 1.046 479 N CA 1.632 54.866 53.050 0.307 0.000 0.904 479 N CB 0.140 38.803 38.487 0.294 0.000 0.964 479 N HN 0.824 nan 8.380 nan 0.000 0.444 480 Y N -1.645 118.802 120.300 0.246 0.000 2.670 480 Y HA 0.566 5.102 4.550 -0.023 0.000 0.334 480 Y C -1.256 174.820 175.900 0.294 0.000 1.185 480 Y CA -1.634 56.590 58.100 0.207 0.000 1.053 480 Y CB 0.642 39.115 38.460 0.021 0.000 1.298 480 Y HN -0.058 nan 8.280 nan 0.000 0.459 481 F N -2.354 117.702 119.950 0.176 0.000 2.807 481 F HA 0.742 5.255 4.527 -0.023 0.000 0.316 481 F C -1.869 174.066 175.800 0.225 0.000 1.162 481 F CA -1.215 56.829 58.000 0.073 0.000 0.910 481 F CB 1.394 40.371 39.000 -0.038 0.000 1.314 481 F HN 0.520 nan 8.300 nan 0.000 0.454 482 T N 1.947 116.787 114.554 0.476 0.000 2.809 482 T HA 0.397 4.733 4.350 -0.023 0.000 0.296 482 T C -1.601 173.368 174.700 0.448 0.000 1.015 482 T CA -0.316 62.015 62.100 0.385 0.000 0.954 482 T CB 0.528 69.583 68.868 0.311 0.000 0.950 482 T HN 0.624 nan 8.240 nan 0.000 0.450 483 Y N 2.223 122.713 120.300 0.317 0.000 2.453 483 Y HA 0.580 5.116 4.550 -0.024 0.000 0.326 483 Y C 0.415 176.426 175.900 0.184 0.000 1.186 483 Y CA -0.533 57.726 58.100 0.265 0.000 1.200 483 Y CB 1.373 40.014 38.460 0.301 0.000 1.247 483 Y HN 0.544 nan 8.280 nan 0.000 0.482 484 T N 2.517 116.869 114.554 -0.336 0.000 2.888 484 T HA 0.534 4.870 4.350 -0.023 0.000 0.284 484 T C 0.081 174.666 174.700 -0.192 0.000 1.017 484 T CA -0.409 61.578 62.100 -0.188 0.000 1.022 484 T CB 1.271 69.988 68.868 -0.252 0.000 1.013 484 T HN 0.937 nan 8.240 nan 0.000 0.465 485 G N 1.345 110.229 108.800 0.141 0.000 2.636 485 G HA2 0.437 4.383 3.960 -0.023 0.000 0.246 485 G HA3 0.437 4.383 3.960 -0.023 0.000 0.246 485 G C 0.350 175.169 174.900 -0.135 0.000 1.216 485 G CA -0.508 44.687 45.100 0.159 0.000 0.854 485 G HN 0.849 nan 8.290 nan 0.000 0.572 486 S N -0.636 115.016 115.700 -0.080 0.000 2.681 486 S HA 0.818 5.273 4.470 -0.023 0.000 0.270 486 S C 0.721 175.405 174.600 0.141 0.000 1.209 486 S CA 0.503 58.687 58.200 -0.026 0.000 0.988 486 S CB 1.075 64.295 63.200 0.034 0.000 1.006 486 S HN 2.581 nan 8.310 nan 0.000 0.558 487 G N -0.092 108.838 108.800 0.218 0.000 2.627 487 G HA2 0.377 4.323 3.960 -0.023 0.000 0.214 487 G HA3 0.377 4.323 3.960 -0.023 0.000 0.214 487 G C 0.709 175.690 174.900 0.135 0.000 1.331 487 G CA 0.294 45.480 45.100 0.145 0.000 0.891 487 G HN 2.486 nan 8.290 nan 0.000 0.539 488 G N -1.360 107.479 108.800 0.066 0.000 2.153 488 G HA2 -0.142 3.804 3.960 -0.023 0.000 0.252 488 G HA3 -0.142 3.804 3.960 -0.023 0.000 0.252 488 G C 0.378 175.220 174.900 -0.097 0.000 0.994 488 G CA 1.784 46.880 45.100 -0.005 0.000 0.698 488 G HN 1.099 nan 8.290 nan 0.000 0.521 489 R N -0.266 120.199 120.500 -0.060 0.000 2.711 489 R HA 0.506 4.832 4.340 -0.023 0.000 0.284 489 R C -1.342 174.910 176.300 -0.081 0.000 0.968 489 R CA -0.946 55.095 56.100 -0.097 0.000 0.924 489 R CB 1.313 31.568 30.300 -0.074 0.000 1.162 489 R HN 0.125 nan 8.270 nan 0.000 0.465 490 D N 2.960 123.303 120.400 -0.094 0.000 2.396 490 D HA 0.132 4.758 4.640 -0.023 0.000 0.225 490 D C 0.187 176.457 176.300 -0.051 0.000 1.121 490 D CA -0.241 53.719 54.000 -0.066 0.000 0.853 490 D CB 0.841 41.599 40.800 -0.070 0.000 1.043 490 D HN 0.453 nan 8.370 nan 0.000 0.500 491 L N 2.608 123.810 121.223 -0.036 0.000 2.700 491 L HA 0.133 4.459 4.340 -0.023 0.000 0.234 491 L C 0.930 177.785 176.870 -0.024 0.000 1.156 491 L CA -0.396 54.426 54.840 -0.030 0.000 0.946 491 L CB -0.311 41.736 42.059 -0.021 0.000 1.216 491 L HN 0.287 nan 8.230 nan 0.000 0.493 492 S N 0.034 115.720 115.700 -0.023 0.000 2.566 492 S HA 0.305 4.761 4.470 -0.023 0.000 0.280 492 S C 1.282 175.871 174.600 -0.019 0.000 1.343 492 S CA 0.320 58.509 58.200 -0.018 0.000 1.036 492 S CB 1.043 64.233 63.200 -0.017 0.000 0.866 492 S HN 0.535 nan 8.310 nan 0.000 0.526 493 G N 1.094 109.884 108.800 -0.016 0.000 2.132 493 G HA2 -0.279 3.667 3.960 -0.023 0.000 0.228 493 G HA3 -0.279 3.667 3.960 -0.023 0.000 0.228 493 G C 0.233 175.122 174.900 -0.017 0.000 1.000 493 G CA 0.182 45.272 45.100 -0.016 0.000 0.693 493 G HN 1.753 nan 8.290 nan 0.000 0.515 494 N N -1.127 117.563 118.700 -0.017 0.000 2.725 494 N HA -0.176 4.550 4.740 -0.023 0.000 0.251 494 N C 0.382 175.879 175.510 -0.022 0.000 1.031 494 N CA 2.010 55.049 53.050 -0.018 0.000 0.720 494 N CB -0.990 37.486 38.487 -0.017 0.000 0.930 494 N HN 0.944 nan 8.380 nan 0.000 0.543 495 K N -0.170 120.217 120.400 -0.023 0.000 2.098 495 K HA 0.403 4.709 4.320 -0.023 0.000 0.244 495 K C 1.313 177.898 176.600 -0.026 0.000 1.014 495 K CA -0.592 55.679 56.287 -0.026 0.000 0.917 495 K CB 0.704 33.186 32.500 -0.030 0.000 1.072 495 K HN 0.093 nan 8.250 nan 0.000 0.477 496 R N -0.251 120.232 120.500 -0.028 0.000 2.342 496 R HA 0.085 4.411 4.340 -0.023 0.000 0.204 496 R C 0.218 176.508 176.300 -0.017 0.000 0.882 496 R CA 0.485 56.572 56.100 -0.021 0.000 1.041 496 R CB 0.640 30.924 30.300 -0.027 0.000 1.188 496 R HN 0.857 nan 8.270 nan 0.000 0.598 497 T N -1.703 112.829 114.554 -0.038 0.000 2.903 497 T HA 0.860 5.196 4.350 -0.023 0.000 0.299 497 T C -0.679 173.969 174.700 -0.087 0.000 1.093 497 T CA -0.656 61.402 62.100 -0.071 0.000 1.002 497 T CB 2.729 71.551 68.868 -0.077 0.000 1.127 497 T HN 0.141 nan 8.240 nan 0.000 0.488 498 A N 0.957 123.700 122.820 -0.127 0.000 2.568 498 A HA 0.987 5.293 4.320 -0.023 0.000 0.291 498 A C 0.184 177.667 177.584 -0.167 0.000 1.159 498 A CA -0.572 51.393 52.037 -0.120 0.000 0.679 498 A CB 0.816 19.759 19.000 -0.096 0.000 1.285 498 A HN 1.467 nan 8.150 nan 0.000 0.428 499 G N -0.371 108.349 108.800 -0.133 0.000 2.537 499 G HA2 0.494 4.440 3.960 -0.023 0.000 0.273 499 G HA3 0.494 4.440 3.960 -0.023 0.000 0.273 499 G C -0.548 174.263 174.900 -0.149 0.000 1.189 499 G CA -0.351 44.669 45.100 -0.133 0.000 0.881 499 G HN 0.569 nan 8.290 nan 0.000 0.535 500 Q N -0.175 119.547 119.800 -0.130 0.000 2.274 500 Q HA 0.099 4.425 4.340 -0.023 0.000 0.280 500 Q C 1.085 176.852 176.000 -0.390 0.000 1.047 500 Q CA 0.465 56.157 55.803 -0.186 0.000 0.907 500 Q CB 1.215 29.935 28.738 -0.031 0.000 1.171 500 Q HN 0.664 nan 8.270 nan 0.000 0.381 501 S N -0.313 115.029 115.700 -0.596 0.000 2.666 501 S HA 0.256 4.712 4.470 -0.023 0.000 0.239 501 S C 0.285 174.164 174.600 -1.202 0.000 1.031 501 S CA 0.137 57.842 58.200 -0.826 0.000 1.015 501 S CB 0.492 63.486 63.200 -0.342 0.000 0.981 501 S HN 0.521 nan 8.310 nan 0.000 0.547 502 S N 0.253 115.348 115.700 -1.008 0.000 2.588 502 S HA 0.542 4.998 4.470 -0.023 0.000 0.269 502 S C -2.037 172.494 174.600 -0.116 0.000 1.157 502 S CA -0.869 57.047 58.200 -0.474 0.000 0.824 502 S CB 0.713 63.805 63.200 -0.180 0.000 1.126 502 S HN -0.003 nan 8.310 nan 0.000 0.464 503 D N 1.983 122.461 120.400 0.131 0.000 2.458 503 D HA 0.184 4.810 4.640 -0.023 0.000 0.243 503 D C 0.314 176.683 176.300 0.116 0.000 1.146 503 D CA 0.521 54.614 54.000 0.154 0.000 0.877 503 D CB 0.377 41.260 40.800 0.139 0.000 1.176 503 D HN 0.466 nan 8.370 nan 0.000 0.461 504 Q N 1.503 121.384 119.800 0.136 0.000 2.454 504 Q HA 0.224 4.550 4.340 -0.023 0.000 0.247 504 Q C 0.013 176.220 176.000 0.346 0.000 1.028 504 Q CA 0.151 56.087 55.803 0.223 0.000 0.910 504 Q CB 1.048 29.955 28.738 0.281 0.000 1.276 504 Q HN 0.205 nan 8.270 nan 0.000 0.489 505 K N 1.147 121.766 120.400 0.365 0.000 2.375 505 K HA 0.294 4.600 4.320 -0.023 0.000 0.249 505 K C -1.044 175.636 176.600 0.133 0.000 0.942 505 K CA -0.953 55.530 56.287 0.328 0.000 0.806 505 K CB 1.391 33.990 32.500 0.165 0.000 1.227 505 K HN 0.304 nan 8.250 nan 0.000 0.430 506 L N 3.105 124.318 121.223 -0.016 0.000 2.416 506 L HA 0.089 4.415 4.340 -0.023 0.000 0.243 506 L C -0.372 176.378 176.870 -0.200 0.000 1.373 506 L CA 0.779 55.341 54.840 -0.463 0.000 1.227 506 L CB -0.979 40.745 42.059 -0.558 0.000 1.428 506 L HN 0.759 nan 8.230 nan 0.000 0.425 507 T N -1.490 112.989 114.554 -0.125 0.000 2.812 507 T HA 0.570 4.906 4.350 -0.023 0.000 0.294 507 T C 0.430 175.097 174.700 -0.054 0.000 1.159 507 T CA -0.478 61.583 62.100 -0.065 0.000 1.008 507 T CB 1.401 70.261 68.868 -0.013 0.000 1.289 507 T HN 0.291 nan 8.240 nan 0.000 0.514 508 N N 1.382 120.060 118.700 -0.037 0.000 1.156 508 N HA -0.279 4.447 4.740 -0.023 0.000 0.125 508 N C 1.070 176.549 175.510 -0.052 0.000 0.726 508 N CA 1.929 54.962 53.050 -0.028 0.000 0.887 508 N CB -1.505 36.981 38.487 -0.003 0.000 1.163 508 N HN 0.896 nan 8.380 nan 0.000 0.564 509 N N 1.016 119.692 118.700 -0.039 0.000 2.205 509 N HA -0.055 4.671 4.740 -0.023 0.000 0.186 509 N C 1.004 176.440 175.510 -0.124 0.000 1.015 509 N CA 1.166 54.174 53.050 -0.070 0.000 0.862 509 N CB -0.212 38.257 38.487 -0.031 0.000 0.986 509 N HN 0.378 nan 8.380 nan 0.000 0.429 510 N N 0.816 119.463 118.700 -0.087 0.000 2.166 510 N HA -0.131 4.595 4.740 -0.023 0.000 0.186 510 N C 1.635 177.055 175.510 -0.151 0.000 1.019 510 N CA 0.802 53.810 53.050 -0.070 0.000 0.856 510 N CB -0.183 38.290 38.487 -0.022 0.000 0.993 510 N HN 0.269 nan 8.380 nan 0.000 0.426 511 R N 0.688 121.081 120.500 -0.177 0.000 2.075 511 R HA 0.071 4.397 4.340 -0.023 0.000 0.232 511 R C 2.062 178.246 176.300 -0.192 0.000 1.126 511 R CA 1.174 57.153 56.100 -0.202 0.000 0.963 511 R CB -0.248 29.964 30.300 -0.146 0.000 0.858 511 R HN 0.177 nan 8.270 nan 0.000 0.435 512 A N 0.957 123.676 122.820 -0.169 0.000 1.873 512 A HA -0.212 4.094 4.320 -0.023 0.000 0.218 512 A C 2.001 179.454 177.584 -0.219 0.000 1.193 512 A CA 1.581 53.511 52.037 -0.179 0.000 0.629 512 A CB -0.836 18.050 19.000 -0.190 0.000 0.826 512 A HN 0.368 nan 8.150 nan 0.000 0.447 513 L N -0.346 120.713 121.223 -0.274 0.000 2.131 513 L HA -0.034 4.292 4.340 -0.023 0.000 0.210 513 L C 2.669 179.363 176.870 -0.293 0.000 1.092 513 L CA 2.024 56.659 54.840 -0.341 0.000 0.759 513 L CB -0.859 40.826 42.059 -0.624 0.000 0.903 513 L HN 0.377 nan 8.230 nan 0.000 0.435 514 A N -0.684 121.953 122.820 -0.305 0.000 1.978 514 A HA -0.175 4.131 4.320 -0.023 0.000 0.220 514 A C 2.222 179.537 177.584 -0.449 0.000 1.170 514 A CA 1.856 53.506 52.037 -0.645 0.000 0.636 514 A CB -0.835 17.639 19.000 -0.876 0.000 0.810 514 A HN 0.498 nan 8.150 nan 0.000 0.448 515 L N -0.588 120.482 121.223 -0.256 0.000 2.275 515 L HA -0.139 4.187 4.340 -0.023 0.000 0.215 515 L C 1.829 178.629 176.870 -0.117 0.000 1.119 515 L CA 0.816 55.569 54.840 -0.144 0.000 0.790 515 L CB -0.545 41.451 42.059 -0.104 0.000 0.919 515 L HN 0.334 nan 8.230 nan 0.000 0.443 516 N N -0.802 117.817 118.700 -0.135 0.000 2.443 516 N HA -0.116 4.610 4.740 -0.023 0.000 0.184 516 N C 0.624 176.121 175.510 -0.021 0.000 1.037 516 N CA 0.460 53.439 53.050 -0.117 0.000 0.896 516 N CB -0.248 38.179 38.487 -0.100 0.000 0.959 516 N HN 0.256 nan 8.380 nan 0.000 0.442 517 C N 1.438 120.761 119.300 0.039 0.000 2.482 517 C HA 0.064 4.510 4.460 -0.023 0.000 0.378 517 C C 0.827 175.938 174.990 0.201 0.000 1.284 517 C CA -0.878 58.245 59.018 0.175 0.000 1.826 517 C CB -1.175 26.753 27.740 0.313 0.000 2.473 517 C HN 0.492 nan 8.230 nan 0.000 0.562 518 H N 4.589 123.718 119.070 0.097 0.000 3.981 518 H HA 0.257 4.798 4.556 -0.024 0.000 0.208 518 H C 0.244 175.621 175.328 0.083 0.000 1.611 518 H CA 0.831 56.916 56.048 0.062 0.000 1.470 518 H CB -0.255 29.531 29.762 0.041 0.000 1.777 518 H HN 0.807 nan 8.280 nan 0.000 0.727 519 S N 3.767 119.461 115.700 -0.011 0.000 2.580 519 S HA 0.248 4.704 4.470 -0.023 0.000 0.281 519 S C -3.051 171.573 174.600 0.040 0.000 1.129 519 S CA -1.215 56.962 58.200 -0.038 0.000 0.862 519 S CB 1.413 64.634 63.200 0.035 0.000 1.090 519 S HN 0.289 nan 8.310 nan 0.000 0.451 520 P HA 0.279 nan 4.420 nan 0.000 0.268 520 P C -0.162 177.204 177.300 0.110 0.000 1.205 520 P CA -0.367 62.759 63.100 0.043 0.000 0.771 520 P CB 0.089 31.800 31.700 0.018 0.000 0.858 521 I N 2.768 123.400 120.570 0.104 0.000 2.906 521 I HA -0.106 4.050 4.170 -0.023 0.000 0.302 521 I C 0.126 176.335 176.117 0.153 0.000 1.220 521 I CA 1.087 62.475 61.300 0.147 0.000 1.441 521 I CB -0.429 37.602 38.000 0.051 0.000 1.336 521 I HN 0.338 nan 8.210 nan 0.000 0.565 522 N N 4.854 123.694 118.700 0.232 0.000 2.430 522 N HA 0.263 4.988 4.740 -0.023 0.000 0.290 522 N C 0.189 175.815 175.510 0.194 0.000 1.063 522 N CA -0.558 52.584 53.050 0.153 0.000 0.883 522 N CB 1.209 39.748 38.487 0.087 0.000 1.465 522 N HN 0.507 nan 8.380 nan 0.000 0.493 523 E N 1.717 122.013 120.200 0.159 0.000 2.401 523 E HA -0.136 4.200 4.350 -0.023 0.000 0.199 523 E C 0.302 177.124 176.600 0.370 0.000 1.023 523 E CA 1.059 57.586 56.400 0.211 0.000 0.859 523 E CB 0.162 29.956 29.700 0.157 0.000 0.780 523 E HN 0.562 nan 8.360 nan 0.000 0.523 524 K N -0.386 120.179 120.400 0.275 0.000 2.358 524 K HA 0.210 4.516 4.320 -0.023 0.000 0.197 524 K C 0.464 177.207 176.600 0.238 0.000 1.025 524 K CA 0.400 56.834 56.287 0.244 0.000 1.104 524 K CB 1.032 33.596 32.500 0.106 0.000 0.855 524 K HN 0.151 nan 8.250 nan 0.000 0.531 525 G N 0.385 109.315 108.800 0.215 0.000 2.663 525 G HA2 0.180 4.126 3.960 -0.023 0.000 0.686 525 G HA3 0.180 4.126 3.960 -0.023 0.000 0.686 525 G C -1.130 173.510 174.900 -0.434 0.000 1.288 525 G CA -0.705 44.290 45.100 -0.176 0.000 0.836 525 G HN 0.351 nan 8.290 nan 0.000 0.584 526 A N -0.168 122.187 122.820 -0.774 0.000 2.586 526 A HA 0.868 5.173 4.320 -0.023 0.000 0.291 526 A C -0.635 176.797 177.584 -0.253 0.000 1.062 526 A CA 0.287 52.082 52.037 -0.402 0.000 0.666 526 A CB 1.174 20.018 19.000 -0.260 0.000 1.281 526 A HN 1.571 nan 8.150 nan 0.000 0.421 527 E N 0.388 120.531 120.200 -0.095 0.000 2.277 527 E HA 0.703 5.039 4.350 -0.023 0.000 0.266 527 E C -0.348 176.286 176.600 0.056 0.000 0.901 527 E CA -0.981 55.419 56.400 -0.000 0.000 0.782 527 E CB 2.219 31.898 29.700 -0.036 0.000 1.228 527 E HN 1.028 nan 8.360 nan 0.000 0.424 528 A N 1.726 124.625 122.820 0.131 0.000 2.274 528 A HA 0.266 4.572 4.320 -0.023 0.000 0.309 528 A C 0.301 177.993 177.584 0.180 0.000 1.226 528 A CA -0.535 51.599 52.037 0.162 0.000 0.853 528 A CB 0.752 19.911 19.000 0.265 0.000 1.146 528 A HN 0.702 nan 8.150 nan 0.000 0.518 529 E N 0.954 121.236 120.200 0.138 0.000 2.046 529 E HA -0.091 4.245 4.350 -0.023 0.000 0.190 529 E C 0.188 176.921 176.600 0.222 0.000 0.982 529 E CA 1.454 57.944 56.400 0.149 0.000 0.800 529 E CB 0.115 29.866 29.700 0.084 0.000 0.756 529 E HN 0.728 nan 8.360 nan 0.000 0.449 530 D N 0.525 121.044 120.400 0.198 0.000 2.767 530 D HA -0.022 4.604 4.640 -0.023 0.000 0.241 530 D C 0.732 177.085 176.300 0.089 0.000 1.187 530 D CA -0.390 53.678 54.000 0.114 0.000 0.999 530 D CB -0.310 40.532 40.800 0.069 0.000 1.042 530 D HN 0.252 nan 8.370 nan 0.000 0.510 531 W N 1.758 123.097 121.300 0.065 0.000 2.350 531 W HA -0.152 4.493 4.660 -0.024 0.000 0.289 531 W C 1.089 177.610 176.519 0.004 0.000 1.215 531 W CA 0.135 57.514 57.345 0.055 0.000 1.236 531 W CB -0.755 28.731 29.460 0.043 0.000 1.130 531 W HN 0.182 nan 8.180 nan 0.000 0.541 532 R N 0.742 120.666 120.500 -0.961 0.000 2.159 532 R HA -0.137 4.189 4.340 -0.023 0.000 0.237 532 R C 2.357 178.410 176.300 -0.411 0.000 1.131 532 R CA 1.691 57.291 56.100 -0.833 0.000 0.982 532 R CB -0.443 29.306 30.300 -0.918 0.000 0.868 532 R HN 0.308 nan 8.270 nan 0.000 0.453 533 Q N 0.084 119.660 119.800 -0.375 0.000 2.482 533 Q HA 0.036 4.362 4.340 -0.023 0.000 0.209 533 Q C 0.566 176.320 176.000 -0.410 0.000 0.961 533 Q CA 0.134 55.672 55.803 -0.442 0.000 0.945 533 Q CB 0.493 28.833 28.738 -0.663 0.000 1.012 533 Q HN 0.290 nan 8.270 nan 0.000 0.515 534 G N 0.875 109.568 108.800 -0.179 0.000 2.634 534 G HA2 0.090 4.036 3.960 -0.023 0.000 0.255 534 G HA3 0.090 4.036 3.960 -0.023 0.000 0.255 534 G C -0.523 174.295 174.900 -0.135 0.000 1.205 534 G CA -0.496 44.565 45.100 -0.065 0.000 0.884 534 G HN 0.085 nan 8.290 nan 0.000 0.549 535 K N 1.768 122.053 120.400 -0.191 0.000 2.322 535 K HA 0.229 4.535 4.320 -0.023 0.000 0.283 535 K C -2.026 174.443 176.600 -0.218 0.000 1.042 535 K CA -1.159 54.908 56.287 -0.367 0.000 0.958 535 K CB 1.233 33.271 32.500 -0.770 0.000 0.984 535 K HN 0.299 nan 8.250 nan 0.000 0.473 536 P HA 0.086 nan 4.420 nan 0.000 0.274 536 P C -0.813 176.586 177.300 0.165 0.000 1.237 536 P CA -0.393 62.739 63.100 0.054 0.000 0.793 536 P CB 0.867 32.618 31.700 0.086 0.000 0.977 537 V N 3.006 123.037 119.914 0.196 0.000 2.447 537 V HA 0.281 4.387 4.120 -0.023 0.000 0.292 537 V C 0.617 176.877 176.094 0.277 0.000 1.021 537 V CA -0.754 61.671 62.300 0.210 0.000 0.850 537 V CB 1.345 33.240 31.823 0.120 0.000 1.005 537 V HN 0.449 nan 8.190 nan 0.000 0.426 538 R N 2.923 123.602 120.500 0.298 0.000 2.458 538 R HA 0.326 4.652 4.340 -0.023 0.000 0.303 538 R C -0.677 175.815 176.300 0.319 0.000 1.013 538 R CA -0.054 56.287 56.100 0.402 0.000 1.026 538 R CB 0.711 31.201 30.300 0.316 0.000 0.948 538 R HN 0.515 nan 8.270 nan 0.000 0.417 539 V N 4.871 125.006 119.914 0.369 0.000 2.398 539 V HA 0.286 4.392 4.120 -0.023 0.000 0.286 539 V C 0.152 176.372 176.094 0.210 0.000 1.026 539 V CA -0.719 61.660 62.300 0.133 0.000 0.868 539 V CB 1.797 33.552 31.823 -0.114 0.000 0.982 539 V HN 0.414 nan 8.190 nan 0.000 0.443 540 V N 5.732 125.687 119.914 0.068 0.000 2.581 540 V HA 0.581 4.687 4.120 -0.023 0.000 0.303 540 V C 0.015 176.098 176.094 -0.017 0.000 1.041 540 V CA -0.804 61.557 62.300 0.102 0.000 0.907 540 V CB 2.025 33.868 31.823 0.034 0.000 0.994 540 V HN 0.807 nan 8.190 nan 0.000 0.442 541 R N 3.182 123.707 120.500 0.042 0.000 2.562 541 R HA 0.441 4.767 4.340 -0.023 0.000 0.298 541 R C -0.628 175.694 176.300 0.037 0.000 0.961 541 R CA -0.584 55.509 56.100 -0.011 0.000 0.881 541 R CB 1.824 32.113 30.300 -0.017 0.000 1.159 541 R HN 0.840 nan 8.270 nan 0.000 0.450 542 N N 3.094 121.802 118.700 0.014 0.000 2.404 542 N HA 0.069 4.795 4.740 -0.023 0.000 0.297 542 N C 0.784 176.304 175.510 0.016 0.000 1.163 542 N CA -0.496 52.571 53.050 0.029 0.000 0.864 542 N CB 1.472 39.978 38.487 0.032 0.000 1.247 542 N HN 0.542 nan 8.380 nan 0.000 0.510 543 M N 1.511 121.119 119.600 0.013 0.000 2.539 543 M HA 0.026 4.492 4.480 -0.023 0.000 0.261 543 M C 0.811 177.111 176.300 0.001 0.000 1.069 543 M CA 1.406 56.708 55.300 0.003 0.000 1.081 543 M CB -0.277 32.319 32.600 -0.006 0.000 1.412 543 M HN 0.414 nan 8.290 nan 0.000 0.482 544 K N 0.628 121.034 120.400 0.010 0.000 2.487 544 K HA 0.207 4.513 4.320 -0.023 0.000 0.192 544 K C 1.840 178.452 176.600 0.021 0.000 1.027 544 K CA 0.603 56.898 56.287 0.015 0.000 1.054 544 K CB -0.201 32.315 32.500 0.026 0.000 0.824 544 K HN 0.613 nan 8.250 nan 0.000 0.510 545 G N 0.900 109.708 108.800 0.012 0.000 2.744 545 G HA2 -0.113 3.833 3.960 -0.023 0.000 0.211 545 G HA3 -0.113 3.833 3.960 -0.023 0.000 0.211 545 G C 1.307 176.209 174.900 0.004 0.000 1.143 545 G CA 0.390 45.499 45.100 0.015 0.000 0.788 545 G HN 0.362 nan 8.290 nan 0.000 0.534 546 G N 0.603 109.393 108.800 -0.018 0.000 2.471 546 G HA2 -0.152 3.794 3.960 -0.023 0.000 0.219 546 G HA3 -0.152 3.794 3.960 -0.023 0.000 0.219 546 G C 1.559 176.410 174.900 -0.082 0.000 1.125 546 G CA 0.949 46.021 45.100 -0.048 0.000 0.775 546 G HN 0.514 nan 8.290 nan 0.000 0.548 547 K N -0.625 119.722 120.400 -0.088 0.000 2.147 547 K HA -0.092 4.214 4.320 -0.023 0.000 0.205 547 K C 1.826 178.150 176.600 -0.459 0.000 1.049 547 K CA 1.147 57.298 56.287 -0.226 0.000 0.936 547 K CB -0.041 32.351 32.500 -0.179 0.000 0.722 547 K HN 0.396 nan 8.250 nan 0.000 0.446 548 H N -2.218 116.828 119.070 -0.040 0.000 3.091 548 H HA 0.142 4.684 4.556 -0.024 0.000 0.249 548 H C -0.054 175.235 175.328 -0.065 0.000 0.985 548 H CA 0.080 56.103 56.048 -0.042 0.000 1.177 548 H CB 0.946 30.693 29.762 -0.024 0.000 1.456 548 H HN 0.011 nan 8.280 nan 0.000 0.467 549 S N 1.649 117.359 115.700 0.016 0.000 2.451 549 S HA 0.180 4.635 4.470 -0.023 0.000 0.301 549 S C 1.046 175.545 174.600 -0.169 0.000 1.116 549 S CA -0.794 57.367 58.200 -0.065 0.000 1.093 549 S CB 1.360 64.554 63.200 -0.010 0.000 1.017 549 S HN 0.464 nan 8.310 nan 0.000 0.482 550 K N 3.191 123.385 120.400 -0.344 0.000 2.525 550 K HA 0.023 4.329 4.320 -0.023 0.000 0.192 550 K C 0.110 176.413 176.600 -0.496 0.000 1.029 550 K CA 0.841 56.882 56.287 -0.411 0.000 1.029 550 K CB -0.212 31.986 32.500 -0.504 0.000 0.814 550 K HN 0.663 nan 8.250 nan 0.000 0.503 551 Y N 1.437 121.563 120.300 -0.290 0.000 2.509 551 Y HA 0.312 4.848 4.550 -0.024 0.000 0.270 551 Y C 1.183 176.935 175.900 -0.246 0.000 1.103 551 Y CA -0.481 57.342 58.100 -0.460 0.000 1.278 551 Y CB -0.054 37.917 38.460 -0.814 0.000 1.087 551 Y HN 0.072 nan 8.280 nan 0.000 0.542 552 A N 3.536 126.331 122.820 -0.042 0.000 2.565 552 A HA 0.128 4.434 4.320 -0.023 0.000 0.237 552 A C -2.020 175.570 177.584 0.011 0.000 1.053 552 A CA -0.953 51.074 52.037 -0.017 0.000 0.755 552 A CB -0.641 18.342 19.000 -0.028 0.000 0.980 552 A HN 0.079 nan 8.150 nan 0.000 0.506 553 P HA 0.222 nan 4.420 nan 0.000 0.272 553 P C 0.681 177.991 177.300 0.017 0.000 1.223 553 P CA 0.398 63.526 63.100 0.046 0.000 0.784 553 P CB 1.135 32.869 31.700 0.056 0.000 0.923 554 A N 2.633 125.462 122.820 0.015 0.000 1.930 554 A HA -0.112 4.194 4.320 -0.023 0.000 0.217 554 A C 0.919 178.501 177.584 -0.004 0.000 1.175 554 A CA 1.350 53.389 52.037 0.003 0.000 0.627 554 A CB -0.671 18.333 19.000 0.007 0.000 0.815 554 A HN 0.773 nan 8.150 nan 0.000 0.443 555 E N -3.472 116.723 120.200 -0.009 0.000 2.367 555 E HA 0.532 4.868 4.350 -0.023 0.000 0.273 555 E C 0.327 176.898 176.600 -0.047 0.000 0.903 555 E CA -0.748 55.633 56.400 -0.032 0.000 0.764 555 E CB 1.119 30.797 29.700 -0.037 0.000 1.252 555 E HN 1.035 nan 8.360 nan 0.000 0.446 556 G N 2.001 110.758 108.800 -0.073 0.000 2.569 556 G HA2 -0.257 3.689 3.960 -0.023 0.000 0.259 556 G HA3 -0.257 3.689 3.960 -0.023 0.000 0.259 556 G C -0.852 174.058 174.900 0.017 0.000 1.263 556 G CA -0.069 44.986 45.100 -0.075 0.000 0.928 556 G HN 0.711 nan 8.290 nan 0.000 0.572 557 N N 0.593 119.348 118.700 0.092 0.000 2.321 557 N HA 0.597 5.323 4.740 -0.023 0.000 0.299 557 N C -0.184 175.493 175.510 0.279 0.000 1.048 557 N CA -0.549 52.614 53.050 0.189 0.000 0.836 557 N CB 2.254 40.889 38.487 0.247 0.000 1.269 557 N HN 0.780 nan 8.380 nan 0.000 0.486 558 R N 1.588 122.244 120.500 0.260 0.000 2.673 558 R HA 0.236 4.562 4.340 -0.023 0.000 0.281 558 R C -1.612 174.908 176.300 0.367 0.000 0.991 558 R CA -0.644 55.616 56.100 0.266 0.000 0.896 558 R CB 1.498 31.892 30.300 0.157 0.000 1.201 558 R HN 0.530 nan 8.270 nan 0.000 0.457 559 Y N 3.801 124.266 120.300 0.275 0.000 2.350 559 Y HA 0.261 4.799 4.550 -0.020 0.000 0.340 559 Y C -0.391 175.638 175.900 0.215 0.000 1.006 559 Y CA -0.427 57.841 58.100 0.281 0.000 1.166 559 Y CB 1.347 40.029 38.460 0.369 0.000 1.168 559 Y HN 0.678 nan 8.280 nan 0.000 0.502 560 D N 4.074 124.369 120.400 -0.174 0.000 2.398 560 D HA 0.295 4.920 4.640 -0.023 0.000 0.210 560 D C 0.932 177.106 176.300 -0.210 0.000 1.094 560 D CA 1.096 55.051 54.000 -0.075 0.000 0.839 560 D CB 0.454 41.413 40.800 0.265 0.000 0.963 560 D HN 0.931 nan 8.370 nan 0.000 0.506 561 G N 0.832 109.157 108.800 -0.792 0.000 2.582 561 G HA2 -0.195 3.751 3.960 -0.023 0.000 0.222 561 G HA3 -0.195 3.751 3.960 -0.023 0.000 0.222 561 G C -0.675 174.340 174.900 0.191 0.000 1.311 561 G CA -0.878 43.981 45.100 -0.401 0.000 0.915 561 G HN 0.033 nan 8.290 nan 0.000 0.528 562 I N 0.900 121.594 120.570 0.206 0.000 2.474 562 I HA 0.537 4.693 4.170 -0.023 0.000 0.287 562 I C 0.389 176.674 176.117 0.281 0.000 1.048 562 I CA -0.224 61.254 61.300 0.297 0.000 1.383 562 I CB 0.197 38.302 38.000 0.174 0.000 1.412 562 I HN 0.528 nan 8.210 nan 0.000 0.531 563 Y N 4.511 124.905 120.300 0.156 0.000 2.633 563 Y HA 0.553 5.089 4.550 -0.023 0.000 0.339 563 Y C 0.027 176.003 175.900 0.127 0.000 1.045 563 Y CA -1.048 57.140 58.100 0.147 0.000 1.098 563 Y CB 2.345 40.876 38.460 0.118 0.000 1.296 563 Y HN 0.349 nan 8.280 nan 0.000 0.494 564 K N 0.562 121.156 120.400 0.324 0.000 2.469 564 K HA 0.496 4.802 4.320 -0.023 0.000 0.254 564 K C -1.741 174.995 176.600 0.227 0.000 0.939 564 K CA -0.993 55.451 56.287 0.262 0.000 0.812 564 K CB 2.765 35.462 32.500 0.328 0.000 1.301 564 K HN 0.264 nan 8.250 nan 0.000 0.433 565 V N 3.586 123.610 119.914 0.184 0.000 2.370 565 V HA -0.023 4.083 4.120 -0.023 0.000 0.257 565 V C 1.330 177.567 176.094 0.239 0.000 1.064 565 V CA 0.043 62.456 62.300 0.188 0.000 0.975 565 V CB 0.664 32.596 31.823 0.182 0.000 1.067 565 V HN 0.673 nan 8.190 nan 0.000 0.485 566 V N 4.612 124.618 119.914 0.153 0.000 2.307 566 V HA -0.056 4.050 4.120 -0.023 0.000 0.245 566 V C 0.772 176.966 176.094 0.167 0.000 1.045 566 V CA 2.079 64.431 62.300 0.087 0.000 1.024 566 V CB -0.536 31.169 31.823 -0.197 0.000 0.651 566 V HN 1.064 nan 8.190 nan 0.000 0.449 567 K N -0.374 120.173 120.400 0.244 0.000 2.642 567 K HA 0.482 4.788 4.320 -0.023 0.000 0.290 567 K C -1.458 175.472 176.600 0.550 0.000 1.006 567 K CA -0.896 55.571 56.287 0.300 0.000 0.869 567 K CB 1.278 33.819 32.500 0.069 0.000 1.499 567 K HN 0.185 nan 8.250 nan 0.000 0.403 568 Y N -1.401 119.138 120.300 0.397 0.000 2.513 568 Y HA 0.861 5.398 4.550 -0.022 0.000 0.340 568 Y C -1.649 174.592 175.900 0.568 0.000 1.055 568 Y CA -1.091 57.222 58.100 0.355 0.000 1.020 568 Y CB 1.505 39.989 38.460 0.041 0.000 1.301 568 Y HN 0.972 nan 8.280 nan 0.000 0.453 569 W N 2.143 123.504 121.300 0.101 0.000 3.146 569 W HA 0.868 5.515 4.660 -0.023 0.000 0.319 569 W C -3.562 172.793 176.519 -0.274 0.000 1.258 569 W CA -2.176 55.165 57.345 -0.007 0.000 1.189 569 W CB 1.510 30.901 29.460 -0.115 0.000 1.412 569 W HN 0.464 nan 8.180 nan 0.000 0.567 570 P HA 0.515 nan 4.420 nan 0.000 0.290 570 P C -1.290 175.683 177.300 -0.546 0.000 1.283 570 P CA -0.042 62.324 63.100 -1.224 0.000 0.869 570 P CB 2.973 33.594 31.700 -1.797 0.000 1.100 571 E N 0.165 120.075 120.200 -0.484 0.000 2.389 571 E HA 0.190 4.526 4.350 -0.023 0.000 0.281 571 E C -1.348 175.136 176.600 -0.195 0.000 1.111 571 E CA -0.757 55.503 56.400 -0.234 0.000 0.869 571 E CB 2.016 31.614 29.700 -0.171 0.000 1.259 571 E HN 0.374 nan 8.360 nan 0.000 0.434 572 R N 1.235 121.670 120.500 -0.108 0.000 2.221 572 R HA 0.489 4.814 4.340 -0.023 0.000 0.327 572 R C 0.117 176.383 176.300 -0.055 0.000 1.033 572 R CA 0.163 56.214 56.100 -0.081 0.000 0.887 572 R CB 0.757 31.012 30.300 -0.075 0.000 1.057 572 R HN 0.520 nan 8.270 nan 0.000 0.455 573 G N 2.108 110.889 108.800 -0.032 0.000 2.563 573 G HA2 0.064 4.010 3.960 -0.023 0.000 0.283 573 G HA3 0.064 4.010 3.960 -0.023 0.000 0.283 573 G C 0.095 174.993 174.900 -0.004 0.000 1.309 573 G CA -0.582 44.511 45.100 -0.012 0.000 1.022 573 G HN 0.703 nan 8.290 nan 0.000 0.501 574 K N -0.594 119.807 120.400 0.001 0.000 2.218 574 K HA -0.097 4.209 4.320 -0.023 0.000 0.205 574 K C 2.428 179.030 176.600 0.004 0.000 1.046 574 K CA 1.487 57.772 56.287 -0.003 0.000 0.933 574 K CB -0.086 32.408 32.500 -0.009 0.000 0.728 574 K HN 0.246 nan 8.250 nan 0.000 0.454 575 S N -0.648 115.075 115.700 0.037 0.000 2.593 575 S HA 0.071 4.527 4.470 -0.023 0.000 0.217 575 S C 1.200 175.792 174.600 -0.013 0.000 0.966 575 S CA 0.615 58.860 58.200 0.075 0.000 0.914 575 S CB 0.549 63.873 63.200 0.208 0.000 0.776 575 S HN 0.609 nan 8.310 nan 0.000 0.523 576 G N 0.893 109.651 108.800 -0.070 0.000 2.184 576 G HA2 -0.276 3.670 3.960 -0.023 0.000 0.264 576 G HA3 -0.276 3.670 3.960 -0.023 0.000 0.264 576 G C 0.041 174.722 174.900 -0.365 0.000 0.975 576 G CA 0.059 45.035 45.100 -0.208 0.000 0.642 576 G HN 0.458 nan 8.290 nan 0.000 0.536 577 F N -0.605 119.327 119.950 -0.029 0.000 2.370 577 F HA 0.681 5.195 4.527 -0.023 0.000 0.324 577 F C 0.821 176.590 175.800 -0.052 0.000 1.116 577 F CA -1.196 56.785 58.000 -0.030 0.000 1.123 577 F CB 0.774 39.765 39.000 -0.015 0.000 1.238 577 F HN 0.035 nan 8.300 nan 0.000 0.536 578 L N 2.977 124.275 121.223 0.125 0.000 2.455 578 L HA 0.378 4.704 4.340 -0.023 0.000 0.272 578 L C -0.379 176.482 176.870 -0.014 0.000 1.174 578 L CA 0.057 54.886 54.840 -0.018 0.000 0.869 578 L CB 0.247 42.272 42.059 -0.057 0.000 1.130 578 L HN 0.404 nan 8.230 nan 0.000 0.474 579 V N 1.549 121.389 119.914 -0.123 0.000 2.914 579 V HA 0.563 4.669 4.120 -0.023 0.000 0.314 579 V C -0.958 174.953 176.094 -0.304 0.000 1.084 579 V CA -1.082 61.157 62.300 -0.103 0.000 0.963 579 V CB 1.419 33.220 31.823 -0.037 0.000 1.025 579 V HN 0.771 nan 8.190 nan 0.000 0.432 580 W N 2.286 123.524 121.300 -0.103 0.000 2.338 580 W HA 0.690 5.336 4.660 -0.023 0.000 0.307 580 W C 0.632 176.927 176.519 -0.373 0.000 1.167 580 W CA -0.289 56.911 57.345 -0.240 0.000 1.208 580 W CB 1.205 30.598 29.460 -0.111 0.000 1.228 580 W HN 0.481 nan 8.180 nan 0.000 0.499 581 R N 3.121 123.296 120.500 -0.542 0.000 2.589 581 R HA 0.543 4.869 4.340 -0.023 0.000 0.293 581 R C -1.566 174.284 176.300 -0.751 0.000 0.963 581 R CA -1.207 54.477 56.100 -0.695 0.000 0.905 581 R CB 1.767 31.282 30.300 -1.309 0.000 1.144 581 R HN 0.444 nan 8.270 nan 0.000 0.459 582 Y N 1.531 121.795 120.300 -0.061 0.000 2.346 582 Y HA 0.267 4.804 4.550 -0.022 0.000 0.332 582 Y C -0.453 175.576 175.900 0.214 0.000 0.985 582 Y CA -1.098 57.107 58.100 0.175 0.000 1.112 582 Y CB 1.758 40.327 38.460 0.181 0.000 1.170 582 Y HN 0.348 nan 8.280 nan 0.000 0.447 583 L N 5.255 126.759 121.223 0.470 0.000 2.283 583 L HA 0.525 4.851 4.340 -0.023 0.000 0.287 583 L C -1.449 175.476 176.870 0.092 0.000 1.073 583 L CA -0.169 54.848 54.840 0.294 0.000 0.822 583 L CB -0.046 42.189 42.059 0.293 0.000 1.186 583 L HN 0.550 nan 8.230 nan 0.000 0.436 584 L N 5.603 126.727 121.223 -0.165 0.000 2.334 584 L HA 0.676 5.002 4.340 -0.023 0.000 0.273 584 L C -0.144 176.620 176.870 -0.175 0.000 1.013 584 L CA -0.341 54.324 54.840 -0.291 0.000 0.816 584 L CB 1.750 43.324 42.059 -0.809 0.000 1.278 584 L HN 0.613 nan 8.230 nan 0.000 0.431 585 R N 1.461 121.978 120.500 0.029 0.000 2.621 585 R HA 0.497 4.823 4.340 -0.023 0.000 0.284 585 R C -0.878 175.477 176.300 0.091 0.000 0.998 585 R CA -0.850 55.277 56.100 0.045 0.000 0.895 585 R CB 1.552 31.614 30.300 -0.397 0.000 1.195 585 R HN 0.584 nan 8.270 nan 0.000 0.450 586 R N 1.857 122.266 120.500 -0.153 0.000 2.491 586 R HA 0.052 4.378 4.340 -0.023 0.000 0.283 586 R C -1.087 175.160 176.300 -0.088 0.000 1.072 586 R CA 0.279 56.025 56.100 -0.591 0.000 1.048 586 R CB 0.596 30.451 30.300 -0.742 0.000 0.983 586 R HN 0.527 nan 8.270 nan 0.000 0.450 587 D N 2.900 123.242 120.400 -0.096 0.000 2.364 587 D HA 0.185 4.811 4.640 -0.023 0.000 0.251 587 D C -1.791 174.479 176.300 -0.049 0.000 1.282 587 D CA -0.303 53.691 54.000 -0.011 0.000 0.927 587 D CB 0.534 41.344 40.800 0.017 0.000 1.267 587 D HN 0.496 nan 8.370 nan 0.000 0.531 588 D N 0.754 121.111 120.400 -0.072 0.000 2.661 588 D HA 0.152 4.778 4.640 -0.023 0.000 0.228 588 D C 0.839 177.109 176.300 -0.049 0.000 1.183 588 D CA -0.385 53.582 54.000 -0.054 0.000 0.844 588 D CB 2.127 42.878 40.800 -0.082 0.000 1.555 588 D HN 0.207 nan 8.370 nan 0.000 0.453 589 T N -0.970 113.568 114.554 -0.027 0.000 3.113 589 T HA 0.137 4.473 4.350 -0.023 0.000 0.256 589 T C 0.354 175.032 174.700 -0.037 0.000 1.131 589 T CA 0.359 62.444 62.100 -0.025 0.000 1.074 589 T CB 0.314 69.179 68.868 -0.004 0.000 0.944 589 T HN 0.219 nan 8.240 nan 0.000 0.516 590 E N 1.687 121.854 120.200 -0.055 0.000 2.299 590 E HA 0.511 4.847 4.350 -0.023 0.000 0.265 590 E C -2.827 173.702 176.600 -0.119 0.000 0.911 590 E CA -2.479 53.879 56.400 -0.071 0.000 0.789 590 E CB 1.773 31.440 29.700 -0.054 0.000 1.246 590 E HN 0.134 nan 8.360 nan 0.000 0.427 591 P HA 0.114 nan 4.420 nan 0.000 0.273 591 P C -0.742 176.376 177.300 -0.305 0.000 1.250 591 P CA -0.214 62.766 63.100 -0.200 0.000 0.793 591 P CB 0.498 32.093 31.700 -0.174 0.000 1.011 592 E N 1.753 121.651 120.200 -0.504 0.000 2.257 592 E HA 0.056 4.392 4.350 -0.023 0.000 0.278 592 E C -1.632 174.460 176.600 -0.848 0.000 1.049 592 E CA -1.271 54.569 56.400 -0.934 0.000 0.876 592 E CB 0.056 28.725 29.700 -1.718 0.000 1.035 592 E HN 0.327 nan 8.360 nan 0.000 0.419 593 P HA -0.191 nan 4.420 nan 0.000 0.218 593 P C 0.464 177.730 177.300 -0.057 0.000 1.146 593 P CA 1.134 64.134 63.100 -0.167 0.000 0.813 593 P CB 0.013 31.724 31.700 0.018 0.000 0.778 594 W N -0.430 120.905 121.300 0.058 0.000 2.905 594 W HA 0.127 4.772 4.660 -0.025 0.000 0.251 594 W C 0.438 177.000 176.519 0.072 0.000 1.305 594 W CA 0.415 57.809 57.345 0.081 0.000 1.465 594 W CB -1.867 27.685 29.460 0.154 0.000 1.122 594 W HN -0.178 nan 8.180 nan 0.000 0.659 595 T N -1.537 112.835 114.554 -0.303 0.000 2.847 595 T HA 0.305 4.641 4.350 -0.023 0.000 0.279 595 T C 1.170 175.838 174.700 -0.053 0.000 0.984 595 T CA -0.368 61.656 62.100 -0.128 0.000 0.988 595 T CB 1.949 70.679 68.868 -0.231 0.000 1.040 595 T HN 0.074 nan 8.240 nan 0.000 0.528 596 R N 0.752 121.247 120.500 -0.008 0.000 2.080 596 R HA -0.153 4.173 4.340 -0.023 0.000 0.236 596 R C 2.279 178.559 176.300 -0.032 0.000 1.137 596 R CA 2.428 58.525 56.100 -0.004 0.000 0.943 596 R CB -1.151 29.154 30.300 0.008 0.000 0.846 596 R HN 0.943 nan 8.270 nan 0.000 0.431 597 E N -1.141 119.028 120.200 -0.051 0.000 2.085 597 E HA -0.139 4.197 4.350 -0.023 0.000 0.194 597 E C 1.794 178.345 176.600 -0.083 0.000 0.994 597 E CA 1.511 57.875 56.400 -0.061 0.000 0.801 597 E CB -0.584 29.076 29.700 -0.068 0.000 0.743 597 E HN 0.540 nan 8.360 nan 0.000 0.453 598 G N 0.925 109.647 108.800 -0.130 0.000 2.402 598 G HA2 -0.254 3.692 3.960 -0.023 0.000 0.216 598 G HA3 -0.254 3.692 3.960 -0.023 0.000 0.216 598 G C 1.512 176.357 174.900 -0.091 0.000 1.162 598 G CA 0.806 45.812 45.100 -0.156 0.000 0.777 598 G HN 0.176 nan 8.290 nan 0.000 0.539 599 K N 0.252 120.616 120.400 -0.060 0.000 2.097 599 K HA -0.072 4.234 4.320 -0.023 0.000 0.206 599 K C 2.014 178.601 176.600 -0.022 0.000 1.049 599 K CA 1.310 57.583 56.287 -0.023 0.000 0.933 599 K CB -0.084 32.418 32.500 0.003 0.000 0.717 599 K HN 0.142 nan 8.250 nan 0.000 0.442 600 D N 0.213 120.597 120.400 -0.027 0.000 2.183 600 D HA -0.110 4.516 4.640 -0.023 0.000 0.203 600 D C 1.896 178.181 176.300 -0.024 0.000 0.969 600 D CA 0.814 54.802 54.000 -0.020 0.000 0.842 600 D CB 0.019 40.808 40.800 -0.019 0.000 0.957 600 D HN 0.015 nan 8.370 nan 0.000 0.484 601 R N 0.793 121.272 120.500 -0.034 0.000 2.066 601 R HA -0.048 4.278 4.340 -0.023 0.000 0.232 601 R C 1.925 178.207 176.300 -0.030 0.000 1.131 601 R CA 1.751 57.830 56.100 -0.035 0.000 0.955 601 R CB -1.120 29.151 30.300 -0.048 0.000 0.851 601 R HN -0.023 nan 8.270 nan 0.000 0.432 602 T N 0.692 115.226 114.554 -0.033 0.000 2.624 602 T HA -0.242 4.094 4.350 -0.023 0.000 0.268 602 T C 1.809 176.495 174.700 -0.023 0.000 1.041 602 T CA 2.133 64.215 62.100 -0.029 0.000 1.159 602 T CB -0.362 68.490 68.868 -0.026 0.000 0.863 602 T HN 0.307 nan 8.240 nan 0.000 0.434 603 R N 0.503 120.993 120.500 -0.018 0.000 2.091 603 R HA -0.110 4.216 4.340 -0.023 0.000 0.238 603 R C 2.511 178.803 176.300 -0.013 0.000 1.136 603 R CA 1.344 57.436 56.100 -0.013 0.000 0.959 603 R CB -0.214 30.081 30.300 -0.009 0.000 0.856 603 R HN 0.191 nan 8.270 nan 0.000 0.437 604 Q N 0.056 119.848 119.800 -0.014 0.000 2.224 604 Q HA -0.030 4.295 4.340 -0.023 0.000 0.203 604 Q C 1.790 177.783 176.000 -0.012 0.000 0.970 604 Q CA 1.132 56.928 55.803 -0.012 0.000 0.865 604 Q CB 0.002 28.733 28.738 -0.013 0.000 0.922 604 Q HN 0.406 nan 8.270 nan 0.000 0.445 605 L N -1.477 119.737 121.223 -0.015 0.000 2.492 605 L HA 0.120 4.446 4.340 -0.023 0.000 0.223 605 L C 0.874 177.734 176.870 -0.017 0.000 1.132 605 L CA 0.438 55.269 54.840 -0.014 0.000 0.850 605 L CB -0.229 41.821 42.059 -0.016 0.000 0.966 605 L HN 0.382 nan 8.230 nan 0.000 0.454 606 G N 1.327 110.117 108.800 -0.017 0.000 2.272 606 G HA2 -0.277 3.669 3.960 -0.023 0.000 0.280 606 G HA3 -0.277 3.669 3.960 -0.023 0.000 0.280 606 G C 0.051 174.934 174.900 -0.027 0.000 1.067 606 G CA -0.135 44.955 45.100 -0.017 0.000 0.902 606 G HN 0.244 nan 8.290 nan 0.000 0.500 607 L N 0.857 122.057 121.223 -0.038 0.000 2.349 607 L HA 0.656 4.982 4.340 -0.023 0.000 0.275 607 L C 1.115 177.948 176.870 -0.062 0.000 1.115 607 L CA 0.201 55.002 54.840 -0.065 0.000 0.820 607 L CB 1.074 43.085 42.059 -0.080 0.000 1.135 607 L HN 0.475 nan 8.230 nan 0.000 0.445 608 T N -0.198 114.310 114.554 -0.076 0.000 2.838 608 T HA 0.492 4.828 4.350 -0.023 0.000 0.292 608 T C -0.291 174.343 174.700 -0.109 0.000 1.113 608 T CA -1.052 61.013 62.100 -0.058 0.000 1.008 608 T CB 1.363 70.229 68.868 -0.003 0.000 1.259 608 T HN 0.337 nan 8.240 nan 0.000 0.520 609 M N 2.680 122.227 119.600 -0.089 0.000 2.290 609 M HA 0.167 4.633 4.480 -0.023 0.000 0.356 609 M C -0.194 175.990 176.300 -0.193 0.000 1.448 609 M CA 0.253 55.429 55.300 -0.207 0.000 0.993 609 M CB -0.305 32.151 32.600 -0.240 0.000 1.934 609 M HN 0.487 nan 8.290 nan 0.000 0.461 610 Q N 4.965 124.597 119.800 -0.281 0.000 2.278 610 Q HA 0.293 4.619 4.340 -0.023 0.000 0.257 610 Q C -1.466 174.439 176.000 -0.159 0.000 0.928 610 Q CA 0.016 55.748 55.803 -0.120 0.000 0.932 610 Q CB 0.872 29.527 28.738 -0.139 0.000 1.221 610 Q HN 0.677 nan 8.270 nan 0.000 0.434 611 Y N 1.622 121.977 120.300 0.092 0.000 2.496 611 Y HA 0.388 4.922 4.550 -0.026 0.000 0.331 611 Y C -1.660 174.345 175.900 0.176 0.000 1.140 611 Y CA -2.347 55.840 58.100 0.145 0.000 1.166 611 Y CB 0.702 39.227 38.460 0.109 0.000 1.249 611 Y HN 0.470 nan 8.280 nan 0.000 0.479 612 P HA 0.033 nan 4.420 nan 0.000 0.267 612 P C -0.451 176.960 177.300 0.185 0.000 1.200 612 P CA -0.208 63.039 63.100 0.246 0.000 0.772 612 P CB 0.714 32.539 31.700 0.209 0.000 0.855 613 E N 0.000 120.275 120.200 0.126 0.000 2.725 613 E HA 0.000 4.336 4.350 -0.023 0.000 0.291 613 E CA 0.000 56.454 56.400 0.090 0.000 0.976 613 E CB 0.000 29.739 29.700 0.065 0.000 0.812 613 E HN 0.000 nan 8.360 nan 0.000 0.440