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 2z8j_1_D DATA FIRST_RESID 391 DATA SEQUENCE TTHYSVVDKD GNAVAVTYTL NTTFGTGIVA GESGILLNNQ MDDFSAKPGV DATA SEQUENCE PNVYGLVGGD ANAVGPNKRP LSSMSPTIVV KDGKTWLVTG SPGGSRIITT DATA SEQUENCE VLQMVVNSID YGLNVAEATN APRFHHQWLP DELRVEKGFS PDTLKLLEAK DATA SEQUENCE GQKVALKEAM GSTQSIMVGP DGELYGASDP RSVDDLTAGY 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 391 T HA 0.000 nan 4.350 nan 0.000 0.228 391 T C 0.000 174.709 174.700 0.015 0.000 1.109 391 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 391 T CB 0.000 68.852 68.868 -0.026 0.000 0.612 392 T N 1.179 115.787 114.554 0.090 0.000 2.942 392 T HA 0.535 4.886 4.350 0.000 0.000 0.327 392 T C -2.216 172.624 174.700 0.233 0.000 1.360 392 T CA -0.606 61.584 62.100 0.150 0.000 1.055 392 T CB 1.459 70.424 68.868 0.162 0.000 1.261 392 T HN 0.735 nan 8.240 nan 0.000 0.485 393 H N 2.871 122.006 119.070 0.107 0.000 2.690 393 H HA 0.656 5.212 4.556 0.000 0.000 0.368 393 H C -1.667 173.734 175.328 0.123 0.000 1.150 393 H CA -0.452 55.621 56.048 0.042 0.000 1.174 393 H CB 1.704 31.451 29.762 -0.024 0.000 1.684 393 H HN 0.778 nan 8.280 nan 0.000 0.538 394 Y N 0.342 120.213 120.300 -0.715 0.000 2.544 394 Y HA 0.621 5.172 4.550 0.000 0.000 0.342 394 Y C -1.540 174.090 175.900 -0.450 0.000 1.062 394 Y CA -0.929 56.951 58.100 -0.367 0.000 1.023 394 Y CB 1.280 39.620 38.460 -0.200 0.000 1.308 394 Y HN 0.390 nan 8.280 nan 0.000 0.457 395 S N 1.581 117.310 115.700 0.048 0.000 2.542 395 S HA 0.853 5.323 4.470 0.000 0.000 0.293 395 S C -1.324 173.331 174.600 0.091 0.000 1.089 395 S CA -0.816 57.410 58.200 0.043 0.000 0.961 395 S CB 2.043 65.312 63.200 0.114 0.000 1.062 395 S HN 0.628 nan 8.310 nan 0.000 0.483 396 V N 1.947 121.897 119.914 0.061 0.000 2.808 396 V HA 0.668 4.789 4.120 0.000 0.000 0.308 396 V C -1.115 175.000 176.094 0.036 0.000 1.099 396 V CA -0.645 61.690 62.300 0.059 0.000 0.920 396 V CB 2.009 33.876 31.823 0.073 0.000 1.014 396 V HN 0.694 nan 8.190 nan 0.000 0.425 397 V N 3.454 123.386 119.914 0.031 0.000 2.612 397 V HA 0.457 4.577 4.120 0.000 0.000 0.301 397 V C -0.846 175.261 176.094 0.020 0.000 1.059 397 V CA -0.675 61.636 62.300 0.019 0.000 0.886 397 V CB 2.075 33.903 31.823 0.007 0.000 1.007 397 V HN 1.101 nan 8.190 nan 0.000 0.426 398 D N 3.658 124.073 120.400 0.025 0.000 2.466 398 D HA 0.251 4.892 4.640 0.000 0.000 0.262 398 D C 1.135 177.436 176.300 0.002 0.000 1.177 398 D CA -0.755 53.267 54.000 0.036 0.000 1.035 398 D CB 0.819 41.649 40.800 0.051 0.000 1.105 398 D HN 0.530 nan 8.370 nan 0.000 0.551 399 K N -0.646 119.757 120.400 0.004 0.000 2.360 399 K HA -0.163 4.157 4.320 0.000 0.000 0.201 399 K C 0.048 176.639 176.600 -0.015 0.000 1.046 399 K CA 1.178 57.443 56.287 -0.036 0.000 0.940 399 K CB -0.190 32.303 32.500 -0.013 0.000 0.748 399 K HN 0.270 nan 8.250 nan 0.000 0.465 400 D N 0.130 120.533 120.400 0.005 0.000 2.350 400 D HA 0.059 4.699 4.640 0.000 0.000 0.213 400 D C 1.041 177.345 176.300 0.007 0.000 1.031 400 D CA 0.980 54.984 54.000 0.007 0.000 0.861 400 D CB 0.881 41.689 40.800 0.014 0.000 0.926 400 D HN 0.542 nan 8.370 nan 0.000 0.520 401 G N 1.040 109.844 108.800 0.006 0.000 2.176 401 G HA2 -0.232 3.728 3.960 0.000 0.000 0.232 401 G HA3 -0.232 3.728 3.960 0.000 0.000 0.232 401 G C 0.245 175.155 174.900 0.017 0.000 0.986 401 G CA -0.477 44.631 45.100 0.012 0.000 0.643 401 G HN 0.172 nan 8.290 nan 0.000 0.522 402 N N 1.010 119.719 118.700 0.016 0.000 2.508 402 N HA 0.582 5.322 4.740 0.000 0.000 0.264 402 N C 0.216 175.736 175.510 0.017 0.000 1.216 402 N CA 0.981 54.041 53.050 0.016 0.000 0.943 402 N CB 1.508 40.004 38.487 0.015 0.000 1.113 402 N HN 0.940 nan 8.380 nan 0.000 0.447 403 A N 0.969 123.798 122.820 0.016 0.000 2.449 403 A HA 0.674 4.994 4.320 0.000 0.000 0.302 403 A C -0.945 176.642 177.584 0.005 0.000 1.048 403 A CA -0.589 51.456 52.037 0.014 0.000 0.708 403 A CB 1.355 20.366 19.000 0.019 0.000 1.274 403 A HN 0.344 nan 8.150 nan 0.000 0.410 404 V N 0.661 120.574 119.914 -0.002 0.000 2.760 404 V HA 0.781 4.901 4.120 0.000 0.000 0.309 404 V C -0.003 176.052 176.094 -0.065 0.000 1.077 404 V CA -0.216 62.066 62.300 -0.031 0.000 0.910 404 V CB 1.802 33.610 31.823 -0.026 0.000 1.008 404 V HN 1.500 nan 8.190 nan 0.000 0.424 405 A N 4.180 126.941 122.820 -0.099 0.000 2.330 405 A HA 0.900 5.220 4.320 0.000 0.000 0.313 405 A C -1.129 176.269 177.584 -0.310 0.000 1.124 405 A CA -0.539 51.422 52.037 -0.127 0.000 0.774 405 A CB 1.625 20.673 19.000 0.080 0.000 1.198 405 A HN 0.719 nan 8.150 nan 0.000 0.465 406 V N 2.248 121.702 119.914 -0.768 0.000 2.531 406 V HA 0.622 4.743 4.120 0.000 0.000 0.301 406 V C -0.286 175.344 176.094 -0.775 0.000 1.034 406 V CA -0.355 61.436 62.300 -0.848 0.000 0.865 406 V CB 2.049 33.029 31.823 -1.404 0.000 0.995 406 V HN 0.906 nan 8.190 nan 0.000 0.424 407 T N 5.640 120.039 114.554 -0.259 0.000 2.847 407 T HA 0.642 4.992 4.350 0.000 0.000 0.291 407 T C -0.843 173.916 174.700 0.099 0.000 0.998 407 T CA -0.396 61.703 62.100 -0.000 0.000 0.967 407 T CB 0.636 69.586 68.868 0.137 0.000 0.954 407 T HN 0.718 nan 8.240 nan 0.000 0.441 408 Y N 0.091 120.363 120.300 -0.046 0.000 2.669 408 Y HA 0.902 5.452 4.550 0.000 0.000 0.335 408 Y C -0.443 175.459 175.900 0.004 0.000 1.116 408 Y CA -1.133 56.958 58.100 -0.014 0.000 1.081 408 Y CB 2.152 40.614 38.460 0.003 0.000 1.297 408 Y HN 0.603 nan 8.280 nan 0.000 0.484 409 T N 0.127 114.627 114.554 -0.090 0.000 2.686 409 T HA 0.277 4.627 4.350 0.000 0.000 0.308 409 T C -1.175 173.444 174.700 -0.136 0.000 1.667 409 T CA -0.711 61.294 62.100 -0.158 0.000 0.987 409 T CB 1.298 70.138 68.868 -0.045 0.000 1.652 409 T HN 0.814 nan 8.240 nan 0.000 0.496 410 L N 2.056 123.216 121.223 -0.105 0.000 2.766 410 L HA 0.368 4.708 4.340 0.000 0.000 0.242 410 L C 1.205 178.071 176.870 -0.007 0.000 1.136 410 L CA 0.340 55.148 54.840 -0.054 0.000 0.933 410 L CB -0.079 41.951 42.059 -0.048 0.000 1.241 410 L HN 0.868 nan 8.230 nan 0.000 0.522 411 N N -0.048 118.657 118.700 0.008 0.000 3.181 411 N HA -0.213 4.528 4.740 0.000 0.000 0.233 411 N C 0.505 176.070 175.510 0.093 0.000 0.511 411 N CA 2.038 55.134 53.050 0.078 0.000 2.050 411 N CB -1.109 37.425 38.487 0.078 0.000 1.686 411 N HN 0.279 nan 8.380 nan 0.000 0.335 412 T N -1.337 113.254 114.554 0.062 0.000 2.754 412 T HA 0.485 4.835 4.350 0.000 0.000 0.286 412 T C 0.220 174.921 174.700 0.002 0.000 0.997 412 T CA 0.521 62.646 62.100 0.042 0.000 0.982 412 T CB 0.341 69.213 68.868 0.008 0.000 1.027 412 T HN 0.481 nan 8.240 nan 0.000 0.529 413 T N 2.463 117.001 114.554 -0.027 0.000 2.765 413 T HA 0.221 4.571 4.350 0.000 0.000 0.284 413 T C -0.112 174.556 174.700 -0.053 0.000 0.946 413 T CA 0.266 62.268 62.100 -0.164 0.000 1.185 413 T CB -1.151 67.609 68.868 -0.179 0.000 0.887 413 T HN 0.636 nan 8.240 nan 0.000 0.532 414 F N 0.719 120.661 119.950 -0.012 0.000 2.699 414 F HA -0.235 4.292 4.527 0.000 0.000 0.343 414 F C 1.592 177.382 175.800 -0.017 0.000 0.633 414 F CA 1.131 59.121 58.000 -0.017 0.000 1.365 414 F CB -2.197 36.796 39.000 -0.012 0.000 1.795 414 F HN 1.073 nan 8.300 nan 0.000 0.304 415 G N 0.643 109.509 108.800 0.110 0.000 2.622 415 G HA2 -0.418 3.542 3.960 0.000 0.000 0.307 415 G HA3 -0.418 3.542 3.960 0.000 0.000 0.307 415 G C 1.053 176.000 174.900 0.080 0.000 1.226 415 G CA 1.747 46.889 45.100 0.071 0.000 0.997 415 G HN 1.254 nan 8.290 nan 0.000 0.551 416 T N -1.088 113.502 114.554 0.060 0.000 3.055 416 T HA 0.382 4.732 4.350 0.000 0.000 0.265 416 T C 2.600 177.326 174.700 0.044 0.000 1.111 416 T CA 1.755 63.882 62.100 0.044 0.000 1.118 416 T CB -0.117 68.770 68.868 0.031 0.000 0.909 416 T HN 2.787 nan 8.240 nan 0.000 0.501 417 G N 1.329 110.167 108.800 0.064 0.000 2.148 417 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 417 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 417 G C -0.012 174.884 174.900 -0.007 0.000 0.981 417 G CA 0.146 45.259 45.100 0.022 0.000 0.670 417 G HN 0.673 nan 8.290 nan 0.000 0.528 418 I N 1.132 121.708 120.570 0.011 0.000 2.312 418 I HA 0.400 4.570 4.170 0.000 0.000 0.290 418 I C 0.597 176.718 176.117 0.007 0.000 1.008 418 I CA -1.022 60.280 61.300 0.003 0.000 1.226 418 I CB 1.719 39.724 38.000 0.008 0.000 1.371 418 I HN -0.127 nan 8.210 nan 0.000 0.468 419 V N 5.981 125.894 119.914 -0.002 0.000 2.498 419 V HA 0.288 4.408 4.120 0.000 0.000 0.279 419 V C 0.776 176.873 176.094 0.004 0.000 1.048 419 V CA -0.528 61.774 62.300 0.002 0.000 0.967 419 V CB 1.505 33.325 31.823 -0.005 0.000 0.988 419 V HN 0.848 nan 8.190 nan 0.000 0.473 420 A N 5.241 128.066 122.820 0.009 0.000 2.544 420 A HA 0.590 4.911 4.320 0.000 0.000 0.301 420 A C 1.216 178.804 177.584 0.007 0.000 1.368 420 A CA 0.509 52.552 52.037 0.009 0.000 1.045 420 A CB -1.008 17.999 19.000 0.013 0.000 1.129 420 A HN 1.773 nan 8.150 nan 0.000 0.540 421 G N 2.034 110.836 108.800 0.004 0.000 2.634 421 G HA2 -0.286 3.675 3.960 0.000 0.000 0.309 421 G HA3 -0.286 3.675 3.960 0.000 0.000 0.309 421 G C 0.470 175.371 174.900 0.002 0.000 1.265 421 G CA 0.482 45.583 45.100 0.003 0.000 0.998 421 G HN 0.676 nan 8.290 nan 0.000 0.551 422 E N 1.323 121.524 120.200 0.002 0.000 2.403 422 E HA 0.175 4.525 4.350 0.000 0.000 0.188 422 E C 2.371 178.974 176.600 0.004 0.000 1.056 422 E CA 0.931 57.332 56.400 0.002 0.000 0.892 422 E CB 0.185 29.886 29.700 0.002 0.000 1.049 422 E HN 0.615 nan 8.360 nan 0.000 0.465 423 S N -0.549 115.155 115.700 0.006 0.000 2.470 423 S HA 0.068 4.538 4.470 0.000 0.000 0.225 423 S C 1.752 176.357 174.600 0.010 0.000 1.006 423 S CA 0.649 58.854 58.200 0.009 0.000 0.934 423 S CB -0.059 63.148 63.200 0.011 0.000 0.778 423 S HN 0.279 nan 8.310 nan 0.000 0.517 424 G N 0.988 109.793 108.800 0.008 0.000 2.148 424 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 424 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 424 G C -0.045 174.864 174.900 0.015 0.000 0.981 424 G CA 0.385 45.491 45.100 0.009 0.000 0.670 424 G HN 0.616 nan 8.290 nan 0.000 0.528 425 I N 1.039 121.619 120.570 0.016 0.000 2.321 425 I HA 0.403 4.573 4.170 0.000 0.000 0.291 425 I C 0.926 177.056 176.117 0.022 0.000 0.998 425 I CA -0.916 60.397 61.300 0.020 0.000 1.227 425 I CB 1.274 39.286 38.000 0.021 0.000 1.368 425 I HN -0.045 nan 8.210 nan 0.000 0.466 426 L N 6.765 128.006 121.223 0.030 0.000 2.439 426 L HA 0.291 4.631 4.340 0.000 0.000 0.269 426 L C -0.263 176.625 176.870 0.030 0.000 1.179 426 L CA -0.255 54.607 54.840 0.038 0.000 0.828 426 L CB 0.611 42.715 42.059 0.073 0.000 1.106 426 L HN 0.426 nan 8.230 nan 0.000 0.467 427 L N 2.822 124.064 121.223 0.030 0.000 2.295 427 L HA 0.278 4.618 4.340 0.000 0.000 0.285 427 L C 0.108 176.995 176.870 0.028 0.000 1.035 427 L CA -0.769 54.087 54.840 0.026 0.000 0.806 427 L CB 1.455 43.529 42.059 0.025 0.000 1.214 427 L HN 0.679 nan 8.230 nan 0.000 0.426 428 N N 1.240 119.953 118.700 0.021 0.000 2.381 428 N HA -0.001 4.739 4.740 0.000 0.000 0.241 428 N C -0.165 175.361 175.510 0.027 0.000 1.279 428 N CA -0.409 52.652 53.050 0.018 0.000 0.896 428 N CB 0.299 38.792 38.487 0.011 0.000 1.118 428 N HN 0.607 nan 8.380 nan 0.000 0.438 429 N N -0.646 118.070 118.700 0.027 0.000 2.541 429 N HA 0.091 4.832 4.740 0.000 0.000 0.297 429 N C 0.070 175.598 175.510 0.029 0.000 1.503 429 N CA -0.401 52.667 53.050 0.030 0.000 0.919 429 N CB 0.885 39.386 38.487 0.024 0.000 1.305 429 N HN 0.592 nan 8.380 nan 0.000 0.501 430 Q N 0.242 120.057 119.800 0.025 0.000 2.226 430 Q HA 0.130 4.470 4.340 0.000 0.000 0.204 430 Q C 1.492 177.486 176.000 -0.010 0.000 0.975 430 Q CA 1.261 57.065 55.803 0.002 0.000 0.866 430 Q CB -0.094 28.634 28.738 -0.017 0.000 0.915 430 Q HN 0.373 nan 8.270 nan 0.000 0.440 431 M N -0.228 119.411 119.600 0.066 0.000 2.337 431 M HA -0.187 4.294 4.480 0.000 0.000 0.261 431 M C 1.257 177.666 176.300 0.181 0.000 1.067 431 M CA 1.352 56.766 55.300 0.189 0.000 1.074 431 M CB -0.913 31.809 32.600 0.203 0.000 1.395 431 M HN 0.215 nan 8.290 nan 0.000 0.431 432 D N 0.541 120.989 120.400 0.081 0.000 2.350 432 D HA -0.140 4.500 4.640 0.000 0.000 0.216 432 D C 1.115 177.449 176.300 0.057 0.000 0.968 432 D CA 0.780 54.817 54.000 0.061 0.000 0.894 432 D CB 0.122 40.920 40.800 -0.003 0.000 0.909 432 D HN 0.197 nan 8.370 nan 0.000 0.520 433 D N -0.834 119.570 120.400 0.005 0.000 2.347 433 D HA -0.024 4.617 4.640 0.000 0.000 0.215 433 D C 0.102 176.375 176.300 -0.044 0.000 0.976 433 D CA 0.234 54.221 54.000 -0.021 0.000 0.884 433 D CB -0.015 40.728 40.800 -0.095 0.000 0.915 433 D HN 0.280 nan 8.370 nan 0.000 0.526 434 F N 0.417 120.398 119.950 0.052 0.000 2.378 434 F HA 0.083 4.610 4.527 0.000 0.000 0.319 434 F C 1.340 177.165 175.800 0.042 0.000 1.155 434 F CA -0.653 57.373 58.000 0.043 0.000 1.157 434 F CB 0.836 39.855 39.000 0.032 0.000 1.252 434 F HN -0.357 nan 8.300 nan 0.000 0.550 435 S N 1.694 117.565 115.700 0.285 0.000 2.405 435 S HA 0.354 4.824 4.470 0.000 0.000 0.291 435 S C 0.767 175.445 174.600 0.130 0.000 1.137 435 S CA -0.341 57.956 58.200 0.162 0.000 1.061 435 S CB 0.540 63.817 63.200 0.128 0.000 1.001 435 S HN 0.747 nan 8.310 nan 0.000 0.507 436 A N 5.006 127.889 122.820 0.105 0.000 2.015 436 A HA 0.153 4.473 4.320 0.000 0.000 0.219 436 A C 0.987 178.593 177.584 0.036 0.000 1.163 436 A CA 0.989 53.065 52.037 0.065 0.000 0.646 436 A CB -0.074 18.960 19.000 0.057 0.000 0.806 436 A HN 0.759 nan 8.150 nan 0.000 0.448 437 K N -0.745 119.681 120.400 0.043 0.000 2.557 437 K HA 0.368 4.688 4.320 0.000 0.000 0.257 437 K C -3.346 173.278 176.600 0.041 0.000 0.933 437 K CA -2.000 54.306 56.287 0.031 0.000 0.820 437 K CB 1.715 34.230 32.500 0.024 0.000 1.330 437 K HN -0.208 nan 8.250 nan 0.000 0.432 438 P HA 0.034 nan 4.420 nan 0.000 0.257 438 P C 0.277 177.605 177.300 0.045 0.000 1.189 438 P CA 1.402 64.529 63.100 0.044 0.000 0.780 438 P CB 0.488 32.210 31.700 0.036 0.000 0.772 439 G N 1.640 110.474 108.800 0.057 0.000 2.195 439 G HA2 -0.182 3.778 3.960 0.000 0.000 0.224 439 G HA3 -0.182 3.778 3.960 0.000 0.000 0.224 439 G C -0.028 174.899 174.900 0.046 0.000 0.990 439 G CA -0.262 44.870 45.100 0.053 0.000 0.639 439 G HN 0.496 nan 8.290 nan 0.000 0.514 440 V N 3.126 123.068 119.914 0.046 0.000 2.427 440 V HA 0.583 4.703 4.120 0.000 0.000 0.286 440 V C -1.416 174.708 176.094 0.050 0.000 1.034 440 V CA -1.551 60.772 62.300 0.040 0.000 0.893 440 V CB 1.661 33.503 31.823 0.033 0.000 0.982 440 V HN 0.252 nan 8.190 nan 0.000 0.452 441 P HA 0.211 nan 4.420 nan 0.000 0.279 441 P C -0.622 176.703 177.300 0.041 0.000 1.239 441 P CA -0.280 62.852 63.100 0.054 0.000 0.789 441 P CB 1.053 32.782 31.700 0.048 0.000 0.933 442 N N 1.995 120.725 118.700 0.050 0.000 2.443 442 N HA -0.019 4.721 4.740 0.000 0.000 0.294 442 N C 1.163 176.645 175.510 -0.047 0.000 1.289 442 N CA -0.530 52.528 53.050 0.014 0.000 0.966 442 N CB -0.495 38.016 38.487 0.040 0.000 1.122 442 N HN 0.109 nan 8.380 nan 0.000 0.569 443 V N -0.382 119.431 119.914 -0.167 0.000 2.546 443 V HA -0.225 3.896 4.120 0.000 0.000 0.254 443 V C 0.790 176.684 176.094 -0.333 0.000 1.076 443 V CA 1.648 63.762 62.300 -0.309 0.000 1.087 443 V CB -1.037 30.481 31.823 -0.508 0.000 0.674 443 V HN 0.566 nan 8.190 nan 0.000 0.470 444 Y N 0.100 120.413 120.300 0.020 0.000 2.468 444 Y HA 0.489 5.039 4.550 0.000 0.000 0.268 444 Y C 1.789 177.713 175.900 0.040 0.000 1.177 444 Y CA 0.017 58.130 58.100 0.022 0.000 1.265 444 Y CB -0.038 38.431 38.460 0.015 0.000 1.103 444 Y HN 0.287 nan 8.280 nan 0.000 0.522 445 G N 0.457 109.336 108.800 0.132 0.000 2.148 445 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 445 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 445 G C 0.015 174.995 174.900 0.133 0.000 0.981 445 G CA 0.039 45.206 45.100 0.112 0.000 0.670 445 G HN 0.276 nan 8.290 nan 0.000 0.528 446 L N 0.314 121.631 121.223 0.157 0.000 2.375 446 L HA 0.704 5.044 4.340 0.000 0.000 0.271 446 L C 0.925 177.872 176.870 0.129 0.000 1.107 446 L CA -0.869 54.062 54.840 0.153 0.000 0.806 446 L CB 1.537 43.691 42.059 0.158 0.000 1.146 446 L HN 0.300 nan 8.230 nan 0.000 0.447 447 V N -0.791 119.204 119.914 0.134 0.000 2.914 447 V HA 1.056 5.176 4.120 0.000 0.000 0.314 447 V C -0.208 175.957 176.094 0.119 0.000 1.084 447 V CA -0.212 62.160 62.300 0.121 0.000 0.963 447 V CB 1.558 33.454 31.823 0.123 0.000 1.025 447 V HN 0.835 nan 8.190 nan 0.000 0.432 448 G N 0.273 109.137 108.800 0.107 0.000 2.911 448 G HA2 0.909 4.869 3.960 0.000 0.000 0.299 448 G HA3 0.909 4.869 3.960 0.000 0.000 0.299 448 G C -0.347 174.604 174.900 0.086 0.000 1.283 448 G CA -0.120 45.040 45.100 0.099 0.000 0.805 448 G HN 1.503 nan 8.290 nan 0.000 0.548 449 G N -1.326 107.521 108.800 0.078 0.000 3.100 449 G HA2 0.438 4.399 3.960 0.000 0.000 0.174 449 G HA3 0.438 4.399 3.960 0.000 0.000 0.174 449 G C -0.046 174.887 174.900 0.055 0.000 1.136 449 G CA 0.614 45.751 45.100 0.062 0.000 0.881 449 G HN 0.334 nan 8.290 nan 0.000 0.616 450 D N 0.760 121.185 120.400 0.042 0.000 2.123 450 D HA -0.050 4.590 4.640 0.000 0.000 0.196 450 D C 2.642 178.969 176.300 0.044 0.000 0.992 450 D CA 1.697 55.717 54.000 0.032 0.000 0.833 450 D CB -0.546 40.268 40.800 0.024 0.000 0.954 450 D HN 0.384 nan 8.370 nan 0.000 0.455 451 A N 0.490 123.340 122.820 0.051 0.000 1.908 451 A HA -0.205 4.115 4.320 0.000 0.000 0.218 451 A C 1.844 179.487 177.584 0.098 0.000 1.181 451 A CA 1.544 53.617 52.037 0.061 0.000 0.627 451 A CB -0.566 18.464 19.000 0.050 0.000 0.818 451 A HN 0.303 nan 8.150 nan 0.000 0.445 452 N N -0.751 118.022 118.700 0.122 0.000 2.275 452 N HA 0.370 5.110 4.740 0.000 0.000 0.236 452 N C 0.095 175.771 175.510 0.277 0.000 1.154 452 N CA 0.162 53.337 53.050 0.210 0.000 0.866 452 N CB 0.094 38.679 38.487 0.165 0.000 1.093 452 N HN 0.426 nan 8.380 nan 0.000 0.515 453 A N 0.572 123.470 122.820 0.130 0.000 2.386 453 A HA 0.321 4.641 4.320 0.000 0.000 0.248 453 A C 0.573 178.027 177.584 -0.216 0.000 1.082 453 A CA -0.251 51.798 52.037 0.019 0.000 0.789 453 A CB 0.642 19.632 19.000 -0.016 0.000 1.025 453 A HN 0.073 nan 8.150 nan 0.000 0.490 454 V N 0.925 120.578 119.914 -0.436 0.000 2.901 454 V HA 0.450 4.570 4.120 0.000 0.000 0.307 454 V C 1.033 176.788 176.094 -0.566 0.000 1.084 454 V CA 1.145 62.856 62.300 -0.982 0.000 1.184 454 V CB 0.644 32.127 31.823 -0.566 0.000 0.941 454 V HN 1.315 nan 8.190 nan 0.000 0.493 455 G N 4.613 113.068 108.800 -0.575 0.000 2.755 455 G HA2 0.591 4.551 3.960 0.000 0.000 0.297 455 G HA3 0.591 4.551 3.960 0.000 0.000 0.297 455 G C -3.167 171.637 174.900 -0.159 0.000 1.441 455 G CA -0.943 44.008 45.100 -0.248 0.000 0.964 455 G HN 0.559 nan 8.290 nan 0.000 0.540 456 P HA 0.075 nan 4.420 nan 0.000 0.265 456 P C 0.158 177.461 177.300 0.004 0.000 1.193 456 P CA 0.197 63.277 63.100 -0.033 0.000 0.765 456 P CB 0.665 32.351 31.700 -0.023 0.000 0.823 457 N N -1.364 117.356 118.700 0.034 0.000 2.815 457 N HA -0.192 4.548 4.740 0.000 0.000 0.247 457 N C 0.274 175.838 175.510 0.090 0.000 1.030 457 N CA 1.287 54.371 53.050 0.057 0.000 0.881 457 N CB -1.220 37.289 38.487 0.037 0.000 1.134 457 N HN 0.601 nan 8.380 nan 0.000 0.582 458 K N 0.953 121.429 120.400 0.127 0.000 2.154 458 K HA 0.314 4.635 4.320 0.000 0.000 0.264 458 K C -0.003 176.788 176.600 0.319 0.000 1.008 458 K CA -0.295 56.114 56.287 0.204 0.000 0.937 458 K CB 0.698 33.318 32.500 0.200 0.000 1.002 458 K HN 0.035 nan 8.250 nan 0.000 0.469 459 R N 3.675 124.303 120.500 0.214 0.000 2.229 459 R HA 0.273 4.614 4.340 0.000 0.000 0.332 459 R C -2.192 174.074 176.300 -0.056 0.000 0.989 459 R CA -1.882 54.267 56.100 0.083 0.000 0.842 459 R CB 1.026 31.346 30.300 0.034 0.000 1.119 459 R HN 0.520 nan 8.270 nan 0.000 0.456 460 P HA -0.047 nan 4.420 nan 0.000 0.268 460 P C -0.435 176.656 177.300 -0.349 0.000 1.205 460 P CA -0.492 62.034 63.100 -0.956 0.000 0.771 460 P CB 0.733 31.530 31.700 -1.506 0.000 0.858 461 L N 2.407 123.508 121.223 -0.204 0.000 2.490 461 L HA 0.170 4.510 4.340 0.000 0.000 0.274 461 L C 0.611 177.428 176.870 -0.089 0.000 1.201 461 L CA 1.058 55.848 54.840 -0.085 0.000 0.869 461 L CB 0.108 42.155 42.059 -0.019 0.000 1.123 461 L HN 0.516 nan 8.230 nan 0.000 0.484 462 S N 1.736 117.398 115.700 -0.064 0.000 2.634 462 S HA 0.611 5.081 4.470 0.000 0.000 0.296 462 S C 0.419 174.985 174.600 -0.056 0.000 1.104 462 S CA -0.144 58.018 58.200 -0.063 0.000 0.920 462 S CB 1.800 64.964 63.200 -0.061 0.000 1.111 462 S HN 0.654 nan 8.310 nan 0.000 0.493 463 S N 1.429 117.082 115.700 -0.079 0.000 2.540 463 S HA 0.299 4.769 4.470 0.000 0.000 0.222 463 S C 0.381 174.934 174.600 -0.077 0.000 1.008 463 S CA -0.316 57.838 58.200 -0.076 0.000 0.939 463 S CB -0.154 62.985 63.200 -0.102 0.000 0.865 463 S HN 0.699 nan 8.310 nan 0.000 0.499 464 M N 2.438 121.994 119.600 -0.073 0.000 2.290 464 M HA 0.027 4.508 4.480 0.000 0.000 0.356 464 M C -0.394 175.880 176.300 -0.044 0.000 1.448 464 M CA 0.699 55.967 55.300 -0.054 0.000 0.993 464 M CB -0.006 32.578 32.600 -0.027 0.000 1.934 464 M HN -0.040 nan 8.290 nan 0.000 0.461 465 S N 4.661 120.329 115.700 -0.054 0.000 2.112 465 S HA 0.307 4.778 4.470 0.000 0.000 0.151 465 S C -2.382 172.181 174.600 -0.063 0.000 1.723 465 S CA -1.117 57.050 58.200 -0.055 0.000 1.263 465 S CB 0.282 63.443 63.200 -0.066 0.000 1.194 465 S HN 0.478 nan 8.310 nan 0.000 0.419 466 P HA 0.165 nan 4.420 nan 0.000 0.267 466 P C -0.552 176.741 177.300 -0.011 0.000 1.209 466 P CA 0.211 63.332 63.100 0.036 0.000 0.763 466 P CB 0.575 32.311 31.700 0.060 0.000 0.816 467 T N 4.014 118.548 114.554 -0.033 0.000 2.893 467 T HA 0.573 4.923 4.350 0.000 0.000 0.293 467 T C -0.274 174.419 174.700 -0.011 0.000 1.027 467 T CA -0.224 61.858 62.100 -0.030 0.000 0.988 467 T CB 0.886 69.721 68.868 -0.056 0.000 1.043 467 T HN 0.130 nan 8.240 nan 0.000 0.461 468 I N 2.609 123.182 120.570 0.006 0.000 2.478 468 I HA 0.427 4.598 4.170 0.000 0.000 0.287 468 I C -0.489 175.657 176.117 0.048 0.000 1.042 468 I CA -0.658 60.656 61.300 0.023 0.000 1.067 468 I CB 1.955 39.971 38.000 0.026 0.000 1.233 468 I HN 0.341 nan 8.210 nan 0.000 0.431 469 V N 6.667 126.632 119.914 0.085 0.000 2.427 469 V HA 0.569 4.689 4.120 0.000 0.000 0.286 469 V C -0.094 176.125 176.094 0.208 0.000 1.034 469 V CA -0.771 61.622 62.300 0.156 0.000 0.893 469 V CB 1.807 33.782 31.823 0.253 0.000 0.982 469 V HN 0.404 nan 8.190 nan 0.000 0.452 470 V N 4.587 124.589 119.914 0.147 0.000 2.513 470 V HA 0.547 4.667 4.120 0.000 0.000 0.299 470 V C -0.138 175.987 176.094 0.052 0.000 1.035 470 V CA -0.802 61.567 62.300 0.115 0.000 0.889 470 V CB 1.809 33.667 31.823 0.059 0.000 0.988 470 V HN 0.877 nan 8.190 nan 0.000 0.440 471 K N 2.989 123.399 120.400 0.017 0.000 2.507 471 K HA 0.343 4.663 4.320 0.000 0.000 0.252 471 K C -0.670 175.873 176.600 -0.095 0.000 0.943 471 K CA -0.461 55.739 56.287 -0.145 0.000 0.808 471 K CB 1.071 33.310 32.500 -0.436 0.000 1.142 471 K HN 0.793 nan 8.250 nan 0.000 0.426 472 D N 3.444 123.787 120.400 -0.095 0.000 2.772 472 D HA -0.190 4.451 4.640 0.000 0.000 0.233 472 D C 0.576 176.859 176.300 -0.029 0.000 1.143 472 D CA 1.600 55.562 54.000 -0.063 0.000 0.700 472 D CB -1.119 39.639 40.800 -0.071 0.000 1.076 472 D HN 1.128 nan 8.370 nan 0.000 0.430 473 G N -0.356 108.433 108.800 -0.018 0.000 2.168 473 G HA2 -0.361 3.599 3.960 0.000 0.000 0.263 473 G HA3 -0.361 3.599 3.960 0.000 0.000 0.263 473 G C 0.197 175.107 174.900 0.017 0.000 0.977 473 G CA 0.980 46.080 45.100 -0.001 0.000 0.659 473 G HN 0.494 nan 8.290 nan 0.000 0.533 474 K N 0.380 120.797 120.400 0.029 0.000 2.378 474 K HA 0.506 4.826 4.320 0.000 0.000 0.252 474 K C 0.049 176.712 176.600 0.105 0.000 0.931 474 K CA -0.665 55.657 56.287 0.058 0.000 0.794 474 K CB 1.554 34.089 32.500 0.059 0.000 1.181 474 K HN 0.048 nan 8.250 nan 0.000 0.425 475 T N 1.768 116.383 114.554 0.102 0.000 2.866 475 T HA -0.095 4.255 4.350 0.000 0.000 0.293 475 T C 0.077 174.907 174.700 0.216 0.000 1.005 475 T CA 0.620 62.796 62.100 0.127 0.000 1.162 475 T CB 0.178 69.093 68.868 0.079 0.000 0.968 475 T HN 0.680 nan 8.240 nan 0.000 0.530 476 W N 4.346 125.653 121.300 0.011 0.000 3.283 476 W HA 0.517 5.178 4.660 0.001 0.000 0.235 476 W C -0.808 175.723 176.519 0.021 0.000 1.123 476 W CA -0.246 57.109 57.345 0.016 0.000 1.534 476 W CB 0.361 29.823 29.460 0.004 0.000 0.839 476 W HN 0.482 nan 8.180 nan 0.000 0.734 477 L N 1.703 122.888 121.223 -0.063 0.000 2.436 477 L HA 0.644 4.984 4.340 0.000 0.000 0.268 477 L C -1.541 175.278 176.870 -0.084 0.000 0.974 477 L CA -1.066 53.623 54.840 -0.253 0.000 0.826 477 L CB 1.923 43.742 42.059 -0.401 0.000 1.291 477 L HN -0.232 nan 8.230 nan 0.000 0.406 478 V N 4.264 124.131 119.914 -0.079 0.000 2.407 478 V HA 0.810 4.931 4.120 0.000 0.000 0.291 478 V C -0.024 176.059 176.094 -0.018 0.000 1.018 478 V CA -0.202 62.087 62.300 -0.018 0.000 0.842 478 V CB 1.278 33.107 31.823 0.011 0.000 0.996 478 V HN 0.919 nan 8.190 nan 0.000 0.426 479 T N 2.543 117.073 114.554 -0.039 0.000 2.681 479 T HA 0.931 5.281 4.350 0.000 0.000 0.296 479 T C -0.391 174.066 174.700 -0.406 0.000 1.157 479 T CA 0.232 62.253 62.100 -0.130 0.000 1.025 479 T CB 2.025 70.805 68.868 -0.147 0.000 1.441 479 T HN 1.393 nan 8.240 nan 0.000 0.504 480 G N 0.293 108.661 108.800 -0.719 0.000 2.320 480 G HA2 0.507 4.467 3.960 0.000 0.000 0.297 480 G HA3 0.507 4.467 3.960 0.000 0.000 0.297 480 G C -1.102 173.347 174.900 -0.751 0.000 1.344 480 G CA 0.472 44.935 45.100 -1.061 0.000 0.851 480 G HN 1.325 nan 8.290 nan 0.000 0.567 481 S N -0.415 115.042 115.700 -0.404 0.000 2.683 481 S HA 0.772 5.243 4.470 0.000 0.000 0.278 481 S C -3.099 171.461 174.600 -0.067 0.000 1.059 481 S CA -0.072 58.042 58.200 -0.142 0.000 0.847 481 S CB 1.956 65.072 63.200 -0.139 0.000 1.078 481 S HN 0.672 nan 8.310 nan 0.000 0.456 482 P HA 0.643 nan 4.420 nan 0.000 0.297 482 P C 0.412 177.651 177.300 -0.102 0.000 1.307 482 P CA 0.574 63.643 63.100 -0.053 0.000 0.773 482 P CB 0.705 32.393 31.700 -0.020 0.000 1.265 483 G N -2.560 106.154 108.800 -0.143 0.000 2.151 483 G HA2 0.093 4.053 3.960 0.000 0.000 0.140 483 G HA3 0.093 4.053 3.960 0.000 0.000 0.140 483 G C 0.678 175.405 174.900 -0.288 0.000 1.020 483 G CA 0.397 45.392 45.100 -0.175 0.000 0.688 483 G HN 0.825 nan 8.290 nan 0.000 0.500 484 G N 0.783 109.320 108.800 -0.437 0.000 2.700 484 G HA2 -0.299 3.661 3.960 0.000 0.000 0.350 484 G HA3 -0.299 3.661 3.960 0.000 0.000 0.350 484 G C 1.815 176.509 174.900 -0.343 0.000 1.250 484 G CA 2.250 46.964 45.100 -0.643 0.000 0.978 484 G HN 1.575 nan 8.290 nan 0.000 0.551 485 S N 0.415 115.956 115.700 -0.264 0.000 2.392 485 S HA -0.203 4.268 4.470 0.000 0.000 0.232 485 S C 2.199 176.737 174.600 -0.103 0.000 1.041 485 S CA 2.279 60.436 58.200 -0.072 0.000 1.026 485 S CB -0.266 62.972 63.200 0.064 0.000 0.845 485 S HN 0.597 nan 8.310 nan 0.000 0.465 486 R N 0.849 121.155 120.500 -0.324 0.000 2.307 486 R HA 0.325 4.665 4.340 0.000 0.000 0.199 486 R C 1.793 177.972 176.300 -0.202 0.000 1.000 486 R CA 0.197 56.017 56.100 -0.467 0.000 1.023 486 R CB -0.713 29.244 30.300 -0.572 0.000 0.908 486 R HN 0.453 nan 8.270 nan 0.000 0.473 487 I N 0.196 120.669 120.570 -0.161 0.000 2.163 487 I HA -0.335 3.835 4.170 0.000 0.000 0.243 487 I C 1.824 177.887 176.117 -0.091 0.000 1.085 487 I CA 1.526 62.749 61.300 -0.127 0.000 1.347 487 I CB -0.265 37.658 38.000 -0.128 0.000 1.044 487 I HN 0.112 nan 8.210 nan 0.000 0.408 488 I N 0.537 121.075 120.570 -0.054 0.000 2.151 488 I HA -0.339 3.831 4.170 0.000 0.000 0.243 488 I C 2.699 178.801 176.117 -0.025 0.000 1.080 488 I CA 2.251 63.535 61.300 -0.027 0.000 1.339 488 I CB -0.724 37.282 38.000 0.010 0.000 1.039 488 I HN 0.412 nan 8.210 nan 0.000 0.409 489 T N -3.216 111.344 114.554 0.010 0.000 2.942 489 T HA -0.077 4.274 4.350 0.000 0.000 0.265 489 T C 1.804 176.448 174.700 -0.093 0.000 1.062 489 T CA 1.410 63.496 62.100 -0.024 0.000 1.139 489 T CB -0.633 68.285 68.868 0.084 0.000 0.883 489 T HN 0.203 nan 8.240 nan 0.000 0.468 490 T N 2.052 116.553 114.554 -0.089 0.000 2.674 490 T HA -0.041 4.309 4.350 0.000 0.000 0.265 490 T C 2.130 176.773 174.700 -0.095 0.000 1.039 490 T CA 1.337 63.378 62.100 -0.097 0.000 1.150 490 T CB -0.579 68.228 68.868 -0.101 0.000 0.864 490 T HN 0.230 nan 8.240 nan 0.000 0.427 491 V N 1.711 121.565 119.914 -0.100 0.000 2.427 491 V HA -0.100 4.020 4.120 0.000 0.000 0.248 491 V C 2.403 178.450 176.094 -0.077 0.000 1.051 491 V CA 1.242 63.481 62.300 -0.102 0.000 1.048 491 V CB -0.713 31.043 31.823 -0.111 0.000 0.666 491 V HN 0.336 nan 8.190 nan 0.000 0.456 492 L N 0.251 121.431 121.223 -0.071 0.000 2.012 492 L HA -0.254 4.086 4.340 0.000 0.000 0.210 492 L C 2.425 179.260 176.870 -0.059 0.000 1.073 492 L CA 2.070 56.874 54.840 -0.060 0.000 0.748 492 L CB -0.739 41.282 42.059 -0.062 0.000 0.891 492 L HN 0.332 nan 8.230 nan 0.000 0.431 493 Q N -1.615 118.139 119.800 -0.077 0.000 2.170 493 Q HA -0.172 4.168 4.340 0.000 0.000 0.203 493 Q C 2.116 178.109 176.000 -0.013 0.000 0.976 493 Q CA 1.527 57.304 55.803 -0.042 0.000 0.858 493 Q CB -0.135 28.560 28.738 -0.072 0.000 0.907 493 Q HN 0.485 nan 8.270 nan 0.000 0.433 494 M N -0.323 119.253 119.600 -0.040 0.000 2.132 494 M HA -0.130 4.351 4.480 0.000 0.000 0.263 494 M C 2.218 178.494 176.300 -0.040 0.000 1.065 494 M CA 1.160 56.434 55.300 -0.044 0.000 1.122 494 M CB -0.641 31.914 32.600 -0.076 0.000 1.365 494 M HN 0.102 nan 8.290 nan 0.000 0.411 495 V N -0.382 119.511 119.914 -0.035 0.000 2.307 495 V HA -0.198 3.922 4.120 0.000 0.000 0.245 495 V C 2.574 178.661 176.094 -0.011 0.000 1.045 495 V CA 1.337 63.635 62.300 -0.004 0.000 1.024 495 V CB -0.777 31.047 31.823 0.000 0.000 0.651 495 V HN 0.200 nan 8.190 nan 0.000 0.449 496 V N 0.617 120.497 119.914 -0.057 0.000 2.343 496 V HA -0.286 3.834 4.120 0.000 0.000 0.247 496 V C 2.104 178.035 176.094 -0.271 0.000 1.051 496 V CA 2.430 64.630 62.300 -0.168 0.000 1.036 496 V CB -1.085 30.648 31.823 -0.150 0.000 0.654 496 V HN 0.623 nan 8.190 nan 0.000 0.451 497 N N 0.055 118.714 118.700 -0.069 0.000 2.104 497 N HA -0.173 4.568 4.740 0.000 0.000 0.190 497 N C 2.008 177.562 175.510 0.072 0.000 1.024 497 N CA 1.599 54.711 53.050 0.103 0.000 0.853 497 N CB -0.158 38.423 38.487 0.158 0.000 1.008 497 N HN 0.391 nan 8.380 nan 0.000 0.424 498 S N 0.686 116.413 115.700 0.045 0.000 2.357 498 S HA 0.009 4.479 4.470 0.000 0.000 0.221 498 S C 2.002 176.766 174.600 0.272 0.000 1.031 498 S CA 0.738 59.008 58.200 0.117 0.000 0.982 498 S CB -0.064 63.132 63.200 -0.008 0.000 0.853 498 S HN 0.227 nan 8.310 nan 0.000 0.458 499 I N 1.563 122.252 120.570 0.199 0.000 2.206 499 I HA -0.105 4.066 4.170 0.000 0.000 0.239 499 I C 1.992 178.100 176.117 -0.016 0.000 1.078 499 I CA 1.041 62.409 61.300 0.112 0.000 1.367 499 I CB -0.334 37.695 38.000 0.048 0.000 1.078 499 I HN 0.146 nan 8.210 nan 0.000 0.413 500 D N 0.359 120.667 120.400 -0.153 0.000 2.103 500 D HA -0.152 4.488 4.640 0.000 0.000 0.199 500 D C 1.846 178.100 176.300 -0.077 0.000 0.978 500 D CA 1.668 55.531 54.000 -0.228 0.000 0.829 500 D CB -0.117 40.376 40.800 -0.511 0.000 0.981 500 D HN 0.354 nan 8.370 nan 0.000 0.464 501 Y N -0.153 120.187 120.300 0.067 0.000 2.462 501 Y HA 0.336 4.886 4.550 0.001 0.000 0.261 501 Y C 1.765 177.697 175.900 0.053 0.000 1.146 501 Y CA -0.311 57.822 58.100 0.056 0.000 1.283 501 Y CB -0.242 38.253 38.460 0.058 0.000 1.090 501 Y HN -0.045 nan 8.280 nan 0.000 0.526 502 G N 1.239 110.142 108.800 0.172 0.000 2.283 502 G HA2 -0.303 3.658 3.960 0.000 0.000 0.280 502 G HA3 -0.303 3.658 3.960 0.000 0.000 0.280 502 G C -0.084 174.887 174.900 0.119 0.000 1.029 502 G CA 0.108 45.291 45.100 0.140 0.000 0.840 502 G HN 0.313 nan 8.290 nan 0.000 0.505 503 L N 0.849 122.148 121.223 0.127 0.000 2.349 503 L HA 0.278 4.618 4.340 0.000 0.000 0.275 503 L C 1.465 178.346 176.870 0.018 0.000 1.115 503 L CA -0.791 54.095 54.840 0.076 0.000 0.820 503 L CB 0.570 42.688 42.059 0.099 0.000 1.135 503 L HN 0.546 nan 8.230 nan 0.000 0.445 504 N N 1.719 120.407 118.700 -0.020 0.000 2.260 504 N HA -0.048 4.692 4.740 0.000 0.000 0.230 504 N C 0.863 176.325 175.510 -0.081 0.000 1.323 504 N CA -0.623 52.378 53.050 -0.082 0.000 0.897 504 N CB 1.182 39.608 38.487 -0.103 0.000 1.146 504 N HN 0.404 nan 8.380 nan 0.000 0.460 505 V N 0.433 120.279 119.914 -0.114 0.000 2.490 505 V HA -0.193 3.927 4.120 0.000 0.000 0.250 505 V C 2.409 178.475 176.094 -0.046 0.000 1.061 505 V CA 2.272 64.513 62.300 -0.097 0.000 1.064 505 V CB -1.151 30.610 31.823 -0.104 0.000 0.670 505 V HN 0.833 nan 8.190 nan 0.000 0.461 506 A N -0.562 122.243 122.820 -0.024 0.000 1.872 506 A HA -0.178 4.142 4.320 0.000 0.000 0.214 506 A C 2.033 179.612 177.584 -0.010 0.000 1.187 506 A CA 1.627 53.659 52.037 -0.008 0.000 0.614 506 A CB -0.532 18.471 19.000 0.005 0.000 0.826 506 A HN 0.651 nan 8.150 nan 0.000 0.442 507 E N -0.052 120.143 120.200 -0.009 0.000 2.058 507 E HA -0.155 4.196 4.350 0.000 0.000 0.194 507 E C 2.292 178.896 176.600 0.007 0.000 0.997 507 E CA 1.074 57.474 56.400 -0.001 0.000 0.801 507 E CB -0.321 29.383 29.700 0.006 0.000 0.746 507 E HN 0.603 nan 8.360 nan 0.000 0.450 508 A N 0.777 123.601 122.820 0.005 0.000 1.933 508 A HA -0.183 4.138 4.320 0.000 0.000 0.218 508 A C 2.353 179.938 177.584 0.002 0.000 1.175 508 A CA 1.883 53.929 52.037 0.015 0.000 0.628 508 A CB -0.757 18.236 19.000 -0.011 0.000 0.814 508 A HN 0.177 nan 8.150 nan 0.000 0.444 509 T N 0.336 114.882 114.554 -0.014 0.000 2.812 509 T HA -0.075 4.275 4.350 0.000 0.000 0.264 509 T C 1.687 176.380 174.700 -0.012 0.000 1.042 509 T CA 1.266 63.356 62.100 -0.017 0.000 1.140 509 T CB -0.321 68.537 68.868 -0.017 0.000 0.870 509 T HN 0.532 nan 8.240 nan 0.000 0.445 510 N N 1.249 119.942 118.700 -0.012 0.000 2.463 510 N HA 0.151 4.891 4.740 0.000 0.000 0.181 510 N C 0.649 176.141 175.510 -0.030 0.000 1.078 510 N CA -0.079 52.960 53.050 -0.018 0.000 0.902 510 N CB 0.064 38.541 38.487 -0.017 0.000 0.970 510 N HN 0.330 nan 8.380 nan 0.000 0.451 511 A N 2.876 125.684 122.820 -0.020 0.000 2.445 511 A HA 0.240 4.560 4.320 0.000 0.000 0.242 511 A C -1.900 175.651 177.584 -0.055 0.000 1.075 511 A CA -0.918 51.098 52.037 -0.034 0.000 0.777 511 A CB -0.106 18.905 19.000 0.019 0.000 1.013 511 A HN 0.030 nan 8.150 nan 0.000 0.493 512 P HA 0.249 nan 4.420 nan 0.000 0.269 512 P C -0.705 176.619 177.300 0.040 0.000 1.215 512 P CA 0.132 63.088 63.100 -0.239 0.000 0.780 512 P CB 0.638 31.868 31.700 -0.782 0.000 0.898 513 R N 1.029 121.661 120.500 0.220 0.000 2.854 513 R HA 0.735 5.075 4.340 0.000 0.000 0.271 513 R C -0.464 176.189 176.300 0.589 0.000 0.996 513 R CA -0.650 55.665 56.100 0.358 0.000 0.961 513 R CB 1.413 31.782 30.300 0.115 0.000 1.182 513 R HN 0.504 nan 8.270 nan 0.000 0.479 514 F N -1.393 118.734 119.950 0.296 0.000 2.613 514 F HA 0.657 5.184 4.527 0.000 0.000 0.314 514 F C -0.673 175.251 175.800 0.207 0.000 1.075 514 F CA -1.110 57.000 58.000 0.183 0.000 0.945 514 F CB 1.391 40.389 39.000 -0.002 0.000 1.310 514 F HN 0.535 nan 8.300 nan 0.000 0.467 515 H N -0.373 118.795 119.070 0.162 0.000 2.931 515 H HA 0.642 5.198 4.556 0.000 0.000 0.331 515 H C -1.920 173.527 175.328 0.197 0.000 1.273 515 H CA -0.791 55.311 56.048 0.089 0.000 1.171 515 H CB 1.889 31.678 29.762 0.046 0.000 1.898 515 H HN 0.854 nan 8.280 nan 0.000 0.562 516 H N 1.592 120.159 119.070 -0.838 0.000 3.601 516 H HA 0.078 4.634 4.556 0.001 0.000 0.404 516 H C -1.191 173.823 175.328 -0.523 0.000 1.650 516 H CA -0.193 55.577 56.048 -0.463 0.000 1.665 516 H CB 0.482 30.173 29.762 -0.118 0.000 2.399 516 H HN 0.854 nan 8.280 nan 0.000 0.460 517 Q N 2.939 122.613 119.800 -0.209 0.000 2.242 517 Q HA 0.131 4.471 4.340 0.000 0.000 0.246 517 Q C 0.681 176.887 176.000 0.342 0.000 0.883 517 Q CA -0.298 55.561 55.803 0.094 0.000 0.984 517 Q CB 0.323 29.208 28.738 0.245 0.000 1.096 517 Q HN 0.632 nan 8.270 nan 0.000 0.452 518 W N 0.138 121.571 121.300 0.222 0.000 1.154 518 W HA -0.350 4.310 4.660 0.000 0.000 0.250 518 W C -1.210 175.386 176.519 0.128 0.000 1.366 518 W CA 1.668 59.113 57.345 0.167 0.000 1.730 518 W CB -1.142 28.357 29.460 0.064 0.000 1.429 518 W HN 0.361 nan 8.180 nan 0.000 0.454 519 L N 2.035 123.337 121.223 0.131 0.000 2.376 519 L HA 0.494 4.834 4.340 0.000 0.000 0.275 519 L C -1.555 175.336 176.870 0.036 0.000 0.987 519 L CA -1.768 53.033 54.840 -0.064 0.000 0.828 519 L CB 1.328 43.273 42.059 -0.191 0.000 1.249 519 L HN -0.180 nan 8.230 nan 0.000 0.409 520 P HA 0.050 nan 4.420 nan 0.000 0.271 520 P C -0.968 176.279 177.300 -0.090 0.000 1.233 520 P CA -0.330 62.734 63.100 -0.059 0.000 0.789 520 P CB 0.858 32.536 31.700 -0.037 0.000 0.951 521 D N 0.830 121.158 120.400 -0.120 0.000 2.280 521 D HA 0.229 4.869 4.640 0.000 0.000 0.243 521 D C -0.454 175.733 176.300 -0.189 0.000 1.129 521 D CA 0.141 54.066 54.000 -0.126 0.000 0.848 521 D CB 0.246 41.005 40.800 -0.068 0.000 1.107 521 D HN 0.516 nan 8.370 nan 0.000 0.471 522 E N 4.077 124.029 120.200 -0.413 0.000 3.337 522 E HA 0.025 4.375 4.350 0.000 0.000 0.344 522 E C -1.717 174.619 176.600 -0.439 0.000 1.073 522 E CA -0.604 55.618 56.400 -0.297 0.000 0.873 522 E CB -0.019 29.591 29.700 -0.150 0.000 1.231 522 E HN 0.430 nan 8.360 nan 0.000 0.474 523 L N 5.128 126.217 121.223 -0.225 0.000 2.415 523 L HA 0.307 4.647 4.340 0.000 0.000 0.269 523 L C 0.617 177.478 176.870 -0.015 0.000 1.244 523 L CA -0.275 54.524 54.840 -0.070 0.000 1.113 523 L CB -0.131 41.953 42.059 0.042 0.000 1.352 523 L HN 0.511 nan 8.230 nan 0.000 0.433 524 R N 3.582 124.092 120.500 0.017 0.000 2.643 524 R HA 0.413 4.754 4.340 0.000 0.000 0.270 524 R C -0.782 175.615 176.300 0.162 0.000 1.061 524 R CA -0.014 56.142 56.100 0.092 0.000 1.107 524 R CB 0.899 31.286 30.300 0.145 0.000 0.999 524 R HN 0.488 nan 8.270 nan 0.000 0.460 525 V N -0.694 119.313 119.914 0.154 0.000 3.182 525 V HA 0.595 4.715 4.120 0.000 0.000 0.308 525 V C -1.001 175.251 176.094 0.263 0.000 1.240 525 V CA -0.999 61.449 62.300 0.246 0.000 1.063 525 V CB 2.082 33.992 31.823 0.144 0.000 1.076 525 V HN 0.897 nan 8.190 nan 0.000 0.446 526 E N 0.023 120.451 120.200 0.381 0.000 2.264 526 E HA 0.501 4.851 4.350 0.000 0.000 0.260 526 E C -1.105 175.627 176.600 0.220 0.000 0.961 526 E CA -1.143 55.392 56.400 0.225 0.000 0.834 526 E CB 1.945 31.739 29.700 0.156 0.000 1.230 526 E HN 0.660 nan 8.360 nan 0.000 0.412 527 K N -0.085 120.379 120.400 0.106 0.000 2.319 527 K HA 0.310 4.631 4.320 0.000 0.000 0.265 527 K C 0.636 177.222 176.600 -0.022 0.000 1.000 527 K CA 0.624 56.953 56.287 0.070 0.000 0.943 527 K CB 0.514 33.034 32.500 0.032 0.000 0.950 527 K HN 0.813 nan 8.250 nan 0.000 0.485 528 G N 1.458 110.223 108.800 -0.059 0.000 2.813 528 G HA2 -0.151 3.809 3.960 0.000 0.000 0.194 528 G HA3 -0.151 3.809 3.960 0.000 0.000 0.194 528 G C -0.462 174.240 174.900 -0.330 0.000 1.010 528 G CA -0.743 44.209 45.100 -0.246 0.000 0.771 528 G HN 0.411 nan 8.290 nan 0.000 0.485 529 F N 3.135 123.093 119.950 0.013 0.000 2.385 529 F HA 0.592 5.119 4.527 0.000 0.000 0.336 529 F C 1.301 177.094 175.800 -0.012 0.000 1.100 529 F CA -0.252 57.745 58.000 -0.005 0.000 1.116 529 F CB 1.580 40.569 39.000 -0.017 0.000 1.166 529 F HN 0.173 nan 8.300 nan 0.000 0.511 530 S N 2.391 118.176 115.700 0.142 0.000 2.549 530 S HA 0.106 4.576 4.470 0.000 0.000 0.286 530 S C -1.966 172.678 174.600 0.073 0.000 1.314 530 S CA -0.987 57.257 58.200 0.075 0.000 1.062 530 S CB 0.920 64.145 63.200 0.042 0.000 0.865 530 S HN 0.424 nan 8.310 nan 0.000 0.498 531 P HA -0.145 nan 4.420 nan 0.000 0.217 531 P C 0.723 178.035 177.300 0.019 0.000 1.151 531 P CA 1.405 64.526 63.100 0.034 0.000 0.849 531 P CB -0.005 31.709 31.700 0.024 0.000 0.787 532 D N -1.358 119.052 120.400 0.016 0.000 2.092 532 D HA -0.126 4.514 4.640 0.000 0.000 0.193 532 D C 1.903 178.202 176.300 -0.003 0.000 0.994 532 D CA 1.541 55.544 54.000 0.005 0.000 0.828 532 D CB -1.304 39.499 40.800 0.005 0.000 0.963 532 D HN 0.147 nan 8.370 nan 0.000 0.450 533 T N 1.123 115.679 114.554 0.004 0.000 2.746 533 T HA -0.063 4.287 4.350 0.000 0.000 0.267 533 T C 2.071 176.741 174.700 -0.050 0.000 1.039 533 T CA 0.502 62.591 62.100 -0.019 0.000 1.142 533 T CB -0.308 68.562 68.868 0.002 0.000 0.866 533 T HN 0.125 nan 8.240 nan 0.000 0.444 534 L N 0.200 121.403 121.223 -0.033 0.000 2.456 534 L HA -0.039 4.301 4.340 0.000 0.000 0.224 534 L C 2.407 179.249 176.870 -0.047 0.000 1.148 534 L CA 0.990 55.794 54.840 -0.060 0.000 0.825 534 L CB -0.315 41.731 42.059 -0.022 0.000 0.937 534 L HN 0.260 nan 8.230 nan 0.000 0.450 535 K N 0.040 120.421 120.400 -0.031 0.000 2.056 535 K HA 0.014 4.335 4.320 0.000 0.000 0.205 535 K C 2.013 178.593 176.600 -0.032 0.000 1.035 535 K CA 0.567 56.839 56.287 -0.025 0.000 0.955 535 K CB -0.182 32.309 32.500 -0.015 0.000 0.769 535 K HN 0.099 nan 8.250 nan 0.000 0.447 536 L N 1.458 122.662 121.223 -0.032 0.000 2.123 536 L HA -0.275 4.066 4.340 0.000 0.000 0.217 536 L C 2.523 179.368 176.870 -0.043 0.000 1.081 536 L CA 0.906 55.726 54.840 -0.033 0.000 0.772 536 L CB -0.653 41.386 42.059 -0.034 0.000 0.890 536 L HN 0.187 nan 8.230 nan 0.000 0.437 537 L N -0.221 120.965 121.223 -0.062 0.000 2.005 537 L HA -0.168 4.172 4.340 0.000 0.000 0.207 537 L C 2.473 179.311 176.870 -0.054 0.000 1.072 537 L CA 1.734 56.528 54.840 -0.077 0.000 0.744 537 L CB -0.500 41.481 42.059 -0.129 0.000 0.895 537 L HN 0.155 nan 8.230 nan 0.000 0.433 538 E N -0.740 119.431 120.200 -0.049 0.000 2.267 538 E HA -0.194 4.157 4.350 0.000 0.000 0.197 538 E C 1.924 178.510 176.600 -0.023 0.000 0.998 538 E CA 0.823 57.203 56.400 -0.033 0.000 0.830 538 E CB -0.143 29.540 29.700 -0.028 0.000 0.751 538 E HN 0.622 nan 8.360 nan 0.000 0.491 539 A N 0.772 123.578 122.820 -0.023 0.000 2.209 539 A HA -0.094 4.226 4.320 0.000 0.000 0.212 539 A C 1.441 179.016 177.584 -0.015 0.000 1.158 539 A CA 0.704 52.731 52.037 -0.017 0.000 0.742 539 A CB 0.027 19.017 19.000 -0.017 0.000 0.790 539 A HN 0.020 nan 8.150 nan 0.000 0.472 540 K N -1.149 119.241 120.400 -0.018 0.000 2.440 540 K HA 0.323 4.644 4.320 0.000 0.000 0.206 540 K C 0.892 177.490 176.600 -0.005 0.000 1.025 540 K CA 0.346 56.625 56.287 -0.013 0.000 1.135 540 K CB 0.233 32.721 32.500 -0.019 0.000 0.856 540 K HN 0.496 nan 8.250 nan 0.000 0.502 541 G N 1.201 109.998 108.800 -0.004 0.000 2.179 541 G HA2 -0.247 3.714 3.960 0.000 0.000 0.260 541 G HA3 -0.247 3.714 3.960 0.000 0.000 0.260 541 G C -0.102 174.805 174.900 0.011 0.000 0.977 541 G CA -0.242 44.860 45.100 0.004 0.000 0.641 541 G HN 0.263 nan 8.290 nan 0.000 0.533 542 Q N 0.770 120.573 119.800 0.005 0.000 2.286 542 Q HA 0.193 4.533 4.340 0.000 0.000 0.265 542 Q C 0.504 176.500 176.000 -0.007 0.000 1.080 542 Q CA 0.266 56.076 55.803 0.012 0.000 0.906 542 Q CB 0.563 29.296 28.738 -0.009 0.000 1.227 542 Q HN 0.445 nan 8.270 nan 0.000 0.409 543 K N 2.474 122.870 120.400 -0.007 0.000 2.243 543 K HA 0.126 4.446 4.320 0.000 0.000 0.232 543 K C -0.149 176.429 176.600 -0.037 0.000 1.237 543 K CA -0.155 56.117 56.287 -0.024 0.000 1.161 543 K CB -0.154 32.327 32.500 -0.031 0.000 1.505 543 K HN 0.311 nan 8.250 nan 0.000 0.271 544 V N 1.683 121.577 119.914 -0.033 0.000 2.720 544 V HA -0.028 4.092 4.120 0.000 0.000 0.307 544 V C 0.602 176.685 176.094 -0.018 0.000 1.071 544 V CA 0.260 62.539 62.300 -0.035 0.000 1.199 544 V CB 0.722 32.519 31.823 -0.044 0.000 0.900 544 V HN 0.647 nan 8.190 nan 0.000 0.494 545 A N 6.469 129.285 122.820 -0.006 0.000 2.745 545 A HA 0.450 4.770 4.320 0.000 0.000 0.301 545 A C -0.611 176.994 177.584 0.034 0.000 1.188 545 A CA -0.535 51.508 52.037 0.008 0.000 0.746 545 A CB 0.623 19.622 19.000 -0.003 0.000 1.207 545 A HN 0.743 nan 8.150 nan 0.000 0.432 546 L N 2.147 123.396 121.223 0.043 0.000 2.615 546 L HA 0.248 4.588 4.340 0.000 0.000 0.271 546 L C 0.021 176.925 176.870 0.058 0.000 1.183 546 L CA 1.192 56.071 54.840 0.066 0.000 0.933 546 L CB 0.223 42.321 42.059 0.065 0.000 1.199 546 L HN 0.768 nan 8.230 nan 0.000 0.487 547 K N 3.904 124.345 120.400 0.069 0.000 2.261 547 K HA 0.401 4.722 4.320 0.000 0.000 0.242 547 K C -0.510 176.123 176.600 0.056 0.000 1.083 547 K CA -0.659 55.661 56.287 0.055 0.000 0.880 547 K CB 1.045 33.578 32.500 0.054 0.000 1.353 547 K HN 0.659 nan 8.250 nan 0.000 0.486 548 E N 0.756 120.982 120.200 0.042 0.000 2.447 548 E HA 0.295 4.646 4.350 0.000 0.000 0.259 548 E C -0.490 176.132 176.600 0.037 0.000 1.196 548 E CA -0.388 56.034 56.400 0.036 0.000 0.995 548 E CB 0.198 29.914 29.700 0.027 0.000 0.974 548 E HN 0.573 nan 8.360 nan 0.000 0.465 549 A N 2.200 125.038 122.820 0.029 0.000 2.561 549 A HA 0.120 4.441 4.320 0.000 0.000 0.234 549 A C 0.074 177.665 177.584 0.012 0.000 1.055 549 A CA 0.335 52.386 52.037 0.024 0.000 0.756 549 A CB -0.149 18.859 19.000 0.014 0.000 0.986 549 A HN 0.603 nan 8.150 nan 0.000 0.505 550 M N 2.395 121.999 119.600 0.007 0.000 2.167 550 M HA 0.526 5.006 4.480 0.000 0.000 0.333 550 M C 0.663 176.942 176.300 -0.036 0.000 1.030 550 M CA 0.626 55.911 55.300 -0.024 0.000 0.963 550 M CB 1.414 33.992 32.600 -0.037 0.000 1.589 550 M HN 1.428 nan 8.290 nan 0.000 0.431 551 G N 1.933 110.705 108.800 -0.048 0.000 2.828 551 G HA2 -0.164 3.796 3.960 0.000 0.000 0.463 551 G HA3 -0.164 3.796 3.960 0.000 0.000 0.463 551 G C -0.599 174.284 174.900 -0.027 0.000 1.394 551 G CA -0.258 44.812 45.100 -0.049 0.000 0.862 551 G HN 0.774 nan 8.290 nan 0.000 0.540 552 S N -0.201 115.486 115.700 -0.023 0.000 2.479 552 S HA 0.581 5.051 4.470 0.000 0.000 0.169 552 S C 0.191 174.794 174.600 0.005 0.000 1.181 552 S CA 0.849 59.048 58.200 -0.001 0.000 1.169 552 S CB -0.298 62.911 63.200 0.015 0.000 1.384 552 S HN 2.034 nan 8.310 nan 0.000 0.412 553 T N 2.128 116.672 114.554 -0.016 0.000 2.907 553 T HA 0.561 4.911 4.350 0.000 0.000 0.298 553 T C -0.514 174.202 174.700 0.025 0.000 1.017 553 T CA -0.444 61.639 62.100 -0.029 0.000 1.118 553 T CB 1.017 69.851 68.868 -0.056 0.000 0.948 553 T HN 0.444 nan 8.240 nan 0.000 0.531 554 Q N 2.278 122.125 119.800 0.077 0.000 2.414 554 Q HA 0.434 4.774 4.340 0.000 0.000 0.256 554 Q C -1.123 174.949 176.000 0.119 0.000 0.974 554 Q CA -0.461 55.413 55.803 0.118 0.000 0.723 554 Q CB 2.055 30.906 28.738 0.189 0.000 1.281 554 Q HN 0.878 nan 8.270 nan 0.000 0.470 555 S N 1.855 117.583 115.700 0.047 0.000 2.634 555 S HA 0.792 5.262 4.470 0.000 0.000 0.296 555 S C -0.109 174.492 174.600 0.002 0.000 1.104 555 S CA -0.683 57.526 58.200 0.015 0.000 0.920 555 S CB 1.852 65.024 63.200 -0.046 0.000 1.111 555 S HN 0.451 nan 8.310 nan 0.000 0.493 556 I N 1.618 122.177 120.570 -0.018 0.000 2.533 556 I HA 0.439 4.609 4.170 0.000 0.000 0.290 556 I C -0.881 175.190 176.117 -0.076 0.000 1.056 556 I CA -0.422 60.865 61.300 -0.021 0.000 1.057 556 I CB 2.003 40.003 38.000 -0.000 0.000 1.240 556 I HN 0.506 nan 8.210 nan 0.000 0.423 557 M N 6.469 126.030 119.600 -0.065 0.000 2.364 557 M HA 0.578 5.059 4.480 0.000 0.000 0.334 557 M C -1.616 174.696 176.300 0.019 0.000 1.107 557 M CA -0.685 54.512 55.300 -0.172 0.000 0.988 557 M CB 1.893 34.318 32.600 -0.292 0.000 1.673 557 M HN 0.306 nan 8.290 nan 0.000 0.441 558 V N 4.779 124.694 119.914 0.001 0.000 2.350 558 V HA 0.486 4.607 4.120 0.000 0.000 0.276 558 V C 0.887 177.135 176.094 0.256 0.000 1.028 558 V CA -0.606 61.773 62.300 0.132 0.000 0.860 558 V CB 0.600 32.490 31.823 0.112 0.000 0.990 558 V HN 1.016 nan 8.190 nan 0.000 0.453 559 G N 5.808 114.816 108.800 0.348 0.000 2.667 559 G HA2 0.291 4.251 3.960 0.000 0.000 0.250 559 G HA3 0.291 4.251 3.960 0.000 0.000 0.250 559 G C -0.761 174.283 174.900 0.239 0.000 1.212 559 G CA -0.626 44.708 45.100 0.390 0.000 0.874 559 G HN 0.584 nan 8.290 nan 0.000 0.561 560 P HA -0.054 nan 4.420 nan 0.000 0.218 560 P C 0.476 177.829 177.300 0.089 0.000 1.149 560 P CA 1.034 64.206 63.100 0.119 0.000 0.817 560 P CB 0.330 32.083 31.700 0.087 0.000 0.785 561 D N -0.683 119.772 120.400 0.092 0.000 2.325 561 D HA 0.151 4.792 4.640 0.000 0.000 0.234 561 D C 1.452 177.772 176.300 0.034 0.000 1.122 561 D CA 0.690 54.722 54.000 0.054 0.000 0.850 561 D CB -0.249 40.580 40.800 0.048 0.000 0.921 561 D HN 0.236 nan 8.370 nan 0.000 0.513 562 G N 1.902 110.730 108.800 0.047 0.000 2.179 562 G HA2 -0.318 3.643 3.960 0.000 0.000 0.260 562 G HA3 -0.318 3.643 3.960 0.000 0.000 0.260 562 G C 0.336 175.221 174.900 -0.025 0.000 0.977 562 G CA 0.379 45.489 45.100 0.016 0.000 0.641 562 G HN 0.402 nan 8.290 nan 0.000 0.533 563 E N 0.498 120.682 120.200 -0.027 0.000 2.373 563 E HA 0.529 4.879 4.350 0.000 0.000 0.267 563 E C 0.583 177.034 176.600 -0.248 0.000 1.032 563 E CA -0.366 55.936 56.400 -0.162 0.000 0.889 563 E CB 0.259 29.856 29.700 -0.171 0.000 0.984 563 E HN 0.392 nan 8.360 nan 0.000 0.425 564 L N 4.489 125.485 121.223 -0.379 0.000 2.309 564 L HA 0.426 4.767 4.340 0.000 0.000 0.282 564 L C -0.883 175.671 176.870 -0.525 0.000 1.036 564 L CA -0.947 53.709 54.840 -0.305 0.000 0.806 564 L CB 0.817 42.770 42.059 -0.177 0.000 1.220 564 L HN 0.621 nan 8.230 nan 0.000 0.429 565 Y N 0.830 121.102 120.300 -0.048 0.000 2.346 565 Y HA 0.668 5.218 4.550 0.000 0.000 0.332 565 Y C 0.488 176.354 175.900 -0.056 0.000 0.985 565 Y CA -0.709 57.362 58.100 -0.048 0.000 1.112 565 Y CB 2.249 40.676 38.460 -0.055 0.000 1.170 565 Y HN 0.585 nan 8.280 nan 0.000 0.447 566 G N 0.917 109.762 108.800 0.075 0.000 2.630 566 G HA2 0.854 4.814 3.960 0.000 0.000 0.296 566 G HA3 0.854 4.814 3.960 0.000 0.000 0.296 566 G C -1.702 173.218 174.900 0.033 0.000 1.285 566 G CA -1.075 44.047 45.100 0.037 0.000 0.958 566 G HN 0.803 nan 8.290 nan 0.000 0.479 567 A N 0.019 122.850 122.820 0.020 0.000 2.513 567 A HA 0.755 5.075 4.320 0.000 0.000 0.296 567 A C -0.432 177.163 177.584 0.017 0.000 1.052 567 A CA -0.437 51.609 52.037 0.015 0.000 0.714 567 A CB 1.501 20.503 19.000 0.004 0.000 1.279 567 A HN 0.867 nan 8.150 nan 0.000 0.397 568 S N 1.084 116.795 115.700 0.018 0.000 2.565 568 S HA 0.398 4.868 4.470 0.000 0.000 0.290 568 S C -0.352 174.256 174.600 0.013 0.000 1.150 568 S CA -0.450 57.763 58.200 0.022 0.000 1.058 568 S CB 1.083 64.297 63.200 0.022 0.000 1.032 568 S HN 0.758 nan 8.310 nan 0.000 0.510 569 D N 2.685 123.093 120.400 0.014 0.000 2.424 569 D HA 0.086 4.726 4.640 0.000 0.000 0.244 569 D C -1.261 175.042 176.300 0.004 0.000 1.134 569 D CA -1.452 52.551 54.000 0.005 0.000 0.881 569 D CB 1.229 42.032 40.800 0.004 0.000 1.191 569 D HN 0.192 nan 8.370 nan 0.000 0.445 570 P HA -0.073 nan 4.420 nan 0.000 0.223 570 P C 0.887 178.186 177.300 -0.000 0.000 1.151 570 P CA 0.683 63.782 63.100 -0.001 0.000 0.787 570 P CB 0.366 32.063 31.700 -0.006 0.000 0.788 571 R N -0.261 120.238 120.500 -0.001 0.000 2.237 571 R HA 0.090 4.431 4.340 0.000 0.000 0.219 571 R C 0.736 177.038 176.300 0.002 0.000 1.080 571 R CA 0.554 56.654 56.100 -0.000 0.000 0.995 571 R CB -0.236 30.062 30.300 -0.002 0.000 0.875 571 R HN 0.126 nan 8.270 nan 0.000 0.462 572 S N 0.505 116.207 115.700 0.004 0.000 2.454 572 S HA 0.362 4.832 4.470 0.000 0.000 0.306 572 S C -0.230 174.374 174.600 0.007 0.000 1.100 572 S CA -0.925 57.278 58.200 0.006 0.000 1.087 572 S CB 2.077 65.284 63.200 0.011 0.000 1.019 572 S HN 0.105 nan 8.310 nan 0.000 0.480 573 V N 0.131 120.048 119.914 0.006 0.000 2.834 573 V HA 0.623 4.743 4.120 0.000 0.000 0.313 573 V C 0.094 176.192 176.094 0.007 0.000 1.060 573 V CA -0.698 61.606 62.300 0.006 0.000 0.989 573 V CB 0.846 32.673 31.823 0.006 0.000 1.041 573 V HN 0.866 nan 8.190 nan 0.000 0.459 574 D N -0.064 120.340 120.400 0.007 0.000 3.079 574 D HA -0.154 4.486 4.640 0.000 0.000 0.214 574 D C 0.191 176.495 176.300 0.006 0.000 1.145 574 D CA 1.690 55.694 54.000 0.006 0.000 0.958 574 D CB -0.960 39.844 40.800 0.006 0.000 1.117 574 D HN 1.098 nan 8.370 nan 0.000 0.416 575 D N 0.403 120.808 120.400 0.009 0.000 2.506 575 D HA 0.656 5.297 4.640 0.000 0.000 0.272 575 D C 0.305 176.611 176.300 0.010 0.000 1.214 575 D CA -0.676 53.331 54.000 0.012 0.000 1.067 575 D CB 1.304 42.115 40.800 0.020 0.000 1.117 575 D HN 0.170 nan 8.370 nan 0.000 0.578 576 L N -2.044 119.186 121.223 0.013 0.000 2.643 576 L HA 0.410 4.750 4.340 0.000 0.000 0.256 576 L C -1.618 175.261 176.870 0.015 0.000 0.931 576 L CA -0.016 54.831 54.840 0.011 0.000 0.895 576 L CB 2.216 44.277 42.059 0.004 0.000 1.430 576 L HN 0.539 nan 8.230 nan 0.000 0.419 577 T N 3.325 117.889 114.554 0.017 0.000 2.792 577 T HA 0.956 5.306 4.350 0.000 0.000 0.280 577 T C -0.684 174.025 174.700 0.015 0.000 0.990 577 T CA 0.055 62.167 62.100 0.020 0.000 0.960 577 T CB 1.442 70.323 68.868 0.022 0.000 0.939 577 T HN 0.895 nan 8.240 nan 0.000 0.439 578 A N 2.204 125.034 122.820 0.018 0.000 2.594 578 A HA 1.039 5.359 4.320 0.000 0.000 0.291 578 A C -0.186 177.421 177.584 0.040 0.000 1.105 578 A CA -0.458 51.592 52.037 0.022 0.000 0.694 578 A CB 1.821 20.832 19.000 0.018 0.000 1.291 578 A HN 1.104 nan 8.150 nan 0.000 0.410 579 G N -1.296 107.539 108.800 0.058 0.000 2.650 579 G HA2 0.757 4.718 3.960 0.000 0.000 0.310 579 G HA3 0.757 4.718 3.960 0.000 0.000 0.310 579 G C -1.190 173.825 174.900 0.192 0.000 1.270 579 G CA 0.302 45.470 45.100 0.113 0.000 0.810 579 G HN 2.067 nan 8.290 nan 0.000 0.493 580 Y N 0.000 120.279 120.300 -0.035 0.000 2.660 580 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 580 Y CA 0.000 58.081 58.100 -0.032 0.000 1.940 580 Y CB 0.000 38.445 38.460 -0.026 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758