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 2zit_1_B DATA FIRST_RESID 399 DATA SEQUENCE AFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAR SQDLDAIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPEEE DATA SEQUENCE GGRLETILGW PLAERTVVIP SAIPTDPRNV GGDLDPSSIP DKEQAISALP DATA SEQUENCE DYASQPG 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 399 A HA 0.000 nan 4.320 nan 0.000 0.244 399 A C 0.000 177.256 177.584 -0.547 0.000 1.274 399 A CA 0.000 51.851 52.037 -0.309 0.000 0.836 399 A CB 0.000 18.919 19.000 -0.135 0.000 0.831 400 F N 1.506 121.416 119.950 -0.066 0.000 2.735 400 F HA 0.287 4.815 4.527 0.000 0.000 0.308 400 F C 1.079 176.869 175.800 -0.016 0.000 1.112 400 F CA 0.156 58.103 58.000 -0.088 0.000 1.235 400 F CB 0.761 39.647 39.000 -0.189 0.000 1.027 400 F HN 0.482 nan 8.300 nan 0.000 0.528 401 L N -0.168 121.144 121.223 0.148 0.000 2.607 401 L HA 0.419 4.759 4.340 0.000 0.000 0.228 401 L C 1.312 178.361 176.870 0.298 0.000 1.123 401 L CA 0.308 55.309 54.840 0.269 0.000 0.890 401 L CB -0.581 41.581 42.059 0.172 0.000 1.103 401 L HN 0.318 nan 8.230 nan 0.000 0.468 402 G N 0.454 109.333 108.800 0.132 0.000 2.693 402 G HA2 -0.211 3.749 3.960 0.000 0.000 0.226 402 G HA3 -0.211 3.749 3.960 0.000 0.000 0.226 402 G C -0.928 174.000 174.900 0.047 0.000 1.354 402 G CA -0.691 44.444 45.100 0.058 0.000 0.873 402 G HN 0.147 nan 8.290 nan 0.000 0.562 403 D N 1.114 121.521 120.400 0.012 0.000 2.163 403 D HA 0.687 5.327 4.640 0.000 0.000 0.248 403 D C 0.826 177.137 176.300 0.018 0.000 1.035 403 D CA 1.353 55.360 54.000 0.012 0.000 0.872 403 D CB 1.188 41.984 40.800 -0.007 0.000 1.183 403 D HN 1.596 nan 8.370 nan 0.000 0.445 404 G N 0.042 108.862 108.800 0.032 0.000 2.350 404 G HA2 0.399 4.360 3.960 0.000 0.000 0.276 404 G HA3 0.399 4.360 3.960 0.000 0.000 0.276 404 G C -0.098 174.833 174.900 0.052 0.000 1.313 404 G CA -0.348 44.774 45.100 0.037 0.000 0.903 404 G HN 0.591 nan 8.290 nan 0.000 0.490 405 G N -1.003 107.830 108.800 0.056 0.000 2.653 405 G HA2 0.461 4.421 3.960 0.000 0.000 0.265 405 G HA3 0.461 4.421 3.960 0.000 0.000 0.265 405 G C -0.569 174.373 174.900 0.071 0.000 1.237 405 G CA -0.041 45.090 45.100 0.051 0.000 0.946 405 G HN 0.515 nan 8.290 nan 0.000 0.522 406 D N -0.273 120.156 120.400 0.048 0.000 2.417 406 D HA 0.176 4.816 4.640 0.000 0.000 0.250 406 D C 0.304 176.634 176.300 0.050 0.000 1.166 406 D CA 0.180 54.208 54.000 0.047 0.000 0.881 406 D CB 1.511 42.306 40.800 -0.009 0.000 1.164 406 D HN -0.057 nan 8.370 nan 0.000 0.467 407 V N 2.983 122.965 119.914 0.114 0.000 2.488 407 V HA 0.267 4.387 4.120 0.000 0.000 0.277 407 V C 0.621 176.664 176.094 -0.085 0.000 1.046 407 V CA -0.091 62.239 62.300 0.051 0.000 0.986 407 V CB 0.924 32.783 31.823 0.060 0.000 0.989 407 V HN 0.655 nan 8.190 nan 0.000 0.475 408 S N 4.607 120.161 115.700 -0.243 0.000 2.627 408 S HA 0.823 5.293 4.470 0.000 0.000 0.283 408 S C -1.153 173.187 174.600 -0.434 0.000 1.127 408 S CA -0.783 57.233 58.200 -0.306 0.000 0.863 408 S CB 1.770 64.895 63.200 -0.124 0.000 1.121 408 S HN 0.235 nan 8.310 nan 0.000 0.479 409 F N 1.183 121.176 119.950 0.071 0.000 2.436 409 F HA 0.791 5.319 4.527 0.000 0.000 0.340 409 F C 0.761 176.595 175.800 0.056 0.000 1.113 409 F CA -0.313 57.724 58.000 0.061 0.000 1.022 409 F CB 2.020 41.054 39.000 0.056 0.000 1.128 409 F HN 0.756 nan 8.300 nan 0.000 0.466 410 S N 0.044 115.879 115.700 0.224 0.000 2.661 410 S HA 0.407 4.877 4.470 0.000 0.000 0.285 410 S C 0.787 175.467 174.600 0.134 0.000 1.138 410 S CA -0.033 58.255 58.200 0.147 0.000 0.855 410 S CB 1.291 64.550 63.200 0.099 0.000 1.136 410 S HN 0.743 nan 8.310 nan 0.000 0.484 411 T N 0.521 115.136 114.554 0.101 0.000 2.951 411 T HA 0.035 4.385 4.350 0.000 0.000 0.268 411 T C 1.371 176.119 174.700 0.080 0.000 1.073 411 T CA 0.541 62.691 62.100 0.084 0.000 1.134 411 T CB -0.345 68.562 68.868 0.065 0.000 0.884 411 T HN 0.636 nan 8.240 nan 0.000 0.479 412 R N 1.567 122.114 120.500 0.079 0.000 2.276 412 R HA 0.416 4.756 4.340 0.000 0.000 0.203 412 R C 1.278 177.632 176.300 0.090 0.000 1.017 412 R CA 0.410 56.554 56.100 0.074 0.000 1.010 412 R CB -0.260 30.078 30.300 0.063 0.000 0.900 412 R HN 0.590 nan 8.270 nan 0.000 0.469 413 G N -0.008 108.859 108.800 0.111 0.000 2.357 413 G HA2 -0.161 3.800 3.960 0.000 0.000 0.643 413 G HA3 -0.161 3.800 3.960 0.000 0.000 0.643 413 G C -0.757 174.233 174.900 0.150 0.000 1.358 413 G CA -1.076 44.106 45.100 0.137 0.000 0.986 413 G HN -0.022 nan 8.290 nan 0.000 0.620 414 T N 2.455 117.120 114.554 0.184 0.000 2.902 414 T HA 0.383 4.733 4.350 0.000 0.000 0.301 414 T C 0.378 175.144 174.700 0.111 0.000 1.012 414 T CA 0.108 62.290 62.100 0.137 0.000 1.151 414 T CB 0.893 69.850 68.868 0.148 0.000 0.946 414 T HN 0.522 nan 8.240 nan 0.000 0.542 415 Q N 2.711 122.529 119.800 0.031 0.000 2.261 415 Q HA 0.218 4.558 4.340 0.000 0.000 0.252 415 Q C 0.491 176.551 176.000 0.100 0.000 0.915 415 Q CA -0.383 55.453 55.803 0.056 0.000 0.915 415 Q CB 0.660 29.408 28.738 0.016 0.000 1.204 415 Q HN 0.640 nan 8.270 nan 0.000 0.421 416 N N 1.411 120.184 118.700 0.120 0.000 2.740 416 N HA -0.198 4.542 4.740 0.000 0.000 0.248 416 N C -1.324 174.346 175.510 0.267 0.000 1.062 416 N CA 0.720 53.854 53.050 0.141 0.000 0.704 416 N CB -0.733 37.821 38.487 0.112 0.000 0.968 416 N HN 0.715 nan 8.380 nan 0.000 0.547 417 W N 1.751 123.058 121.300 0.011 0.000 2.162 417 W HA 0.178 4.838 4.660 0.000 0.000 0.292 417 W C 0.192 176.733 176.519 0.037 0.000 0.998 417 W CA -0.185 57.175 57.345 0.025 0.000 1.570 417 W CB 0.383 29.862 29.460 0.033 0.000 1.644 417 W HN 0.086 nan 8.180 nan 0.000 0.360 418 T N -1.685 112.755 114.554 -0.190 0.000 2.732 418 T HA 0.144 4.494 4.350 0.000 0.000 0.287 418 T C 1.089 175.588 174.700 -0.335 0.000 0.993 418 T CA -0.323 61.670 62.100 -0.178 0.000 0.966 418 T CB 1.482 70.274 68.868 -0.127 0.000 1.047 418 T HN 0.025 nan 8.240 nan 0.000 0.527 419 V N 0.912 120.712 119.914 -0.189 0.000 2.453 419 V HA -0.048 4.072 4.120 0.000 0.000 0.247 419 V C 2.759 178.726 176.094 -0.212 0.000 1.048 419 V CA 1.689 63.883 62.300 -0.175 0.000 1.049 419 V CB -1.154 30.621 31.823 -0.080 0.000 0.672 419 V HN 0.788 nan 8.190 nan 0.000 0.457 420 E N 0.392 120.482 120.200 -0.183 0.000 2.051 420 E HA -0.198 4.152 4.350 0.000 0.000 0.192 420 E C 2.329 178.797 176.600 -0.221 0.000 0.991 420 E CA 1.251 57.557 56.400 -0.157 0.000 0.799 420 E CB -0.414 29.219 29.700 -0.111 0.000 0.748 420 E HN 0.471 nan 8.360 nan 0.000 0.449 421 R N 0.258 120.559 120.500 -0.330 0.000 2.120 421 R HA -0.133 4.207 4.340 0.000 0.000 0.234 421 R C 2.171 178.132 176.300 -0.566 0.000 1.123 421 R CA 0.952 56.801 56.100 -0.418 0.000 0.975 421 R CB -0.255 29.749 30.300 -0.495 0.000 0.866 421 R HN 0.228 nan 8.270 nan 0.000 0.446 422 L N 0.891 121.681 121.223 -0.720 0.000 2.027 422 L HA -0.104 4.236 4.340 0.000 0.000 0.206 422 L C 1.899 178.700 176.870 -0.115 0.000 1.074 422 L CA 1.656 56.218 54.840 -0.463 0.000 0.745 422 L CB -0.404 41.475 42.059 -0.300 0.000 0.898 422 L HN 0.212 nan 8.230 nan 0.000 0.433 423 L N -0.549 120.607 121.223 -0.111 0.000 2.127 423 L HA -0.244 4.097 4.340 0.000 0.000 0.211 423 L C 2.707 179.588 176.870 0.018 0.000 1.089 423 L CA 1.769 56.602 54.840 -0.011 0.000 0.757 423 L CB -0.726 41.312 42.059 -0.035 0.000 0.899 423 L HN 0.556 nan 8.230 nan 0.000 0.434 424 Q N 0.278 120.050 119.800 -0.046 0.000 2.020 424 Q HA -0.196 4.144 4.340 0.000 0.000 0.198 424 Q C 2.353 178.349 176.000 -0.006 0.000 0.974 424 Q CA 1.668 57.451 55.803 -0.033 0.000 0.829 424 Q CB -0.068 28.633 28.738 -0.062 0.000 0.894 424 Q HN 0.472 nan 8.270 nan 0.000 0.433 425 A N 0.177 123.000 122.820 0.004 0.000 1.933 425 A HA -0.253 4.067 4.320 0.000 0.000 0.218 425 A C 1.824 179.428 177.584 0.033 0.000 1.175 425 A CA 1.914 53.990 52.037 0.064 0.000 0.628 425 A CB -1.027 18.089 19.000 0.193 0.000 0.814 425 A HN 0.700 nan 8.150 nan 0.000 0.444 426 H N -0.554 118.496 119.070 -0.032 0.000 2.353 426 H HA -0.052 4.504 4.556 0.000 0.000 0.300 426 H C 2.203 177.505 175.328 -0.043 0.000 1.090 426 H CA 1.974 57.983 56.048 -0.065 0.000 1.327 426 H CB -0.156 29.625 29.762 0.033 0.000 1.383 426 H HN 0.427 nan 8.280 nan 0.000 0.508 427 R N 0.097 120.546 120.500 -0.086 0.000 2.066 427 R HA -0.125 4.215 4.340 0.000 0.000 0.232 427 R C 2.293 178.531 176.300 -0.102 0.000 1.131 427 R CA 1.871 57.901 56.100 -0.117 0.000 0.955 427 R CB -0.021 30.265 30.300 -0.023 0.000 0.851 427 R HN 0.540 nan 8.270 nan 0.000 0.432 428 Q N 0.098 119.868 119.800 -0.051 0.000 2.226 428 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 428 Q C 2.161 178.178 176.000 0.028 0.000 0.975 428 Q CA 1.037 56.836 55.803 -0.008 0.000 0.866 428 Q CB 0.041 28.782 28.738 0.006 0.000 0.915 428 Q HN 0.394 nan 8.270 nan 0.000 0.440 429 L N 0.401 121.590 121.223 -0.057 0.000 2.023 429 L HA -0.160 4.180 4.340 0.000 0.000 0.205 429 L C 2.238 179.109 176.870 0.001 0.000 1.073 429 L CA 1.127 55.920 54.840 -0.080 0.000 0.745 429 L CB -0.238 41.545 42.059 -0.461 0.000 0.900 429 L HN 0.211 nan 8.230 nan 0.000 0.435 430 E N 0.052 120.170 120.200 -0.136 0.000 2.097 430 E HA -0.286 4.064 4.350 0.000 0.000 0.196 430 E C 1.958 178.551 176.600 -0.011 0.000 1.000 430 E CA 1.510 57.864 56.400 -0.076 0.000 0.804 430 E CB -0.061 29.534 29.700 -0.174 0.000 0.740 430 E HN 0.515 nan 8.360 nan 0.000 0.454 431 E N 0.012 120.206 120.200 -0.010 0.000 2.265 431 E HA -0.132 4.218 4.350 0.000 0.000 0.196 431 E C 1.526 178.155 176.600 0.049 0.000 0.996 431 E CA 0.528 56.936 56.400 0.013 0.000 0.832 431 E CB 0.067 29.771 29.700 0.006 0.000 0.756 431 E HN 0.124 nan 8.360 nan 0.000 0.491 432 R N -0.717 119.850 120.500 0.112 0.000 2.393 432 R HA 0.137 4.477 4.340 0.000 0.000 0.244 432 R C 0.634 176.977 176.300 0.072 0.000 0.920 432 R CA 0.444 56.641 56.100 0.161 0.000 1.076 432 R CB 1.053 31.559 30.300 0.344 0.000 1.119 432 R HN 0.170 nan 8.270 nan 0.000 0.524 433 G N 0.445 109.254 108.800 0.014 0.000 2.130 433 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 433 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 433 G C -0.408 174.358 174.900 -0.222 0.000 0.999 433 G CA -0.405 44.629 45.100 -0.111 0.000 0.686 433 G HN 0.246 nan 8.290 nan 0.000 0.515 434 Y N -1.355 118.932 120.300 -0.022 0.000 2.453 434 Y HA 0.707 5.257 4.550 0.000 0.000 0.326 434 Y C 0.490 176.432 175.900 0.070 0.000 1.186 434 Y CA -0.647 57.452 58.100 -0.003 0.000 1.200 434 Y CB 2.267 40.682 38.460 -0.075 0.000 1.247 434 Y HN 0.307 nan 8.280 nan 0.000 0.482 435 V N 3.610 123.715 119.914 0.317 0.000 2.841 435 V HA 0.445 4.565 4.120 0.000 0.000 0.310 435 V C -1.459 174.841 176.094 0.342 0.000 1.090 435 V CA -1.092 61.374 62.300 0.278 0.000 0.930 435 V CB 1.589 33.455 31.823 0.071 0.000 1.014 435 V HN 0.595 nan 8.190 nan 0.000 0.425 436 F N 6.213 126.254 119.950 0.152 0.000 2.456 436 F HA 0.505 5.032 4.527 0.000 0.000 0.358 436 F C 0.747 176.428 175.800 -0.198 0.000 1.095 436 F CA 0.700 58.532 58.000 -0.282 0.000 1.216 436 F CB 1.713 40.552 39.000 -0.268 0.000 1.125 436 F HN 0.397 nan 8.300 nan 0.000 0.549 437 V N 2.342 121.636 119.914 -1.033 0.000 3.548 437 V HA 0.759 4.880 4.120 0.000 0.000 0.279 437 V C 0.537 176.132 176.094 -0.832 0.000 1.446 437 V CA 0.461 62.347 62.300 -0.690 0.000 1.023 437 V CB -0.206 31.458 31.823 -0.265 0.000 0.820 437 V HN 1.261 nan 8.190 nan 0.000 0.438 438 G N -0.803 107.117 108.800 -1.467 0.000 2.343 438 G HA2 0.368 4.328 3.960 0.000 0.000 0.289 438 G HA3 0.368 4.328 3.960 0.000 0.000 0.289 438 G C -1.966 172.694 174.900 -0.400 0.000 1.295 438 G CA -0.640 43.992 45.100 -0.780 0.000 0.869 438 G HN 0.127 nan 8.290 nan 0.000 0.522 439 Y N -0.466 119.885 120.300 0.085 0.000 2.496 439 Y HA 0.736 5.286 4.550 0.000 0.000 0.331 439 Y C 0.298 176.304 175.900 0.176 0.000 1.140 439 Y CA -0.268 57.948 58.100 0.194 0.000 1.166 439 Y CB 2.279 40.865 38.460 0.210 0.000 1.249 439 Y HN 0.787 nan 8.280 nan 0.000 0.479 440 H N 0.140 119.361 119.070 0.252 0.000 3.172 440 H HA 0.495 5.051 4.556 0.000 0.000 0.322 440 H C -0.506 174.885 175.328 0.105 0.000 1.003 440 H CA -0.608 55.505 56.048 0.108 0.000 1.466 440 H CB 0.653 30.475 29.762 0.101 0.000 1.673 440 H HN 0.850 nan 8.280 nan 0.000 0.512 441 G N 2.862 111.537 108.800 -0.208 0.000 2.372 441 G HA2 0.479 4.439 3.960 0.000 0.000 0.283 441 G HA3 0.479 4.439 3.960 0.000 0.000 0.283 441 G C -0.635 174.119 174.900 -0.244 0.000 1.177 441 G CA 0.166 45.192 45.100 -0.123 0.000 0.842 441 G HN 0.683 nan 8.290 nan 0.000 0.503 442 T N 0.077 114.569 114.554 -0.103 0.000 2.677 442 T HA 0.518 4.869 4.350 0.000 0.000 0.305 442 T C -0.987 173.709 174.700 -0.007 0.000 1.569 442 T CA -0.708 61.368 62.100 -0.039 0.000 0.984 442 T CB 0.381 69.207 68.868 -0.069 0.000 1.629 442 T HN 0.809 nan 8.240 nan 0.000 0.494 443 F N 1.643 121.572 119.950 -0.035 0.000 2.378 443 F HA 0.589 5.116 4.527 0.000 0.000 0.319 443 F C 1.623 177.386 175.800 -0.061 0.000 1.155 443 F CA -1.147 56.830 58.000 -0.039 0.000 1.157 443 F CB -0.295 38.697 39.000 -0.012 0.000 1.252 443 F HN 0.506 nan 8.300 nan 0.000 0.550 444 L N -0.173 121.093 121.223 0.072 0.000 1.971 444 L HA -0.216 4.125 4.340 0.000 0.000 0.215 444 L C 2.318 179.134 176.870 -0.090 0.000 1.072 444 L CA 1.962 56.791 54.840 -0.017 0.000 0.758 444 L CB -0.756 41.384 42.059 0.135 0.000 0.889 444 L HN 0.671 nan 8.230 nan 0.000 0.433 445 E N 0.263 120.486 120.200 0.038 0.000 2.160 445 E HA -0.189 4.161 4.350 0.000 0.000 0.195 445 E C 2.193 178.669 176.600 -0.206 0.000 0.991 445 E CA 1.362 57.779 56.400 0.027 0.000 0.810 445 E CB -0.357 29.476 29.700 0.222 0.000 0.742 445 E HN 0.493 nan 8.360 nan 0.000 0.466 446 A N 1.008 123.386 122.820 -0.737 0.000 1.873 446 A HA -0.052 4.269 4.320 0.000 0.000 0.215 446 A C 2.394 179.750 177.584 -0.380 0.000 1.186 446 A CA 1.817 53.424 52.037 -0.716 0.000 0.616 446 A CB -0.988 17.216 19.000 -1.326 0.000 0.823 446 A HN 0.292 nan 8.150 nan 0.000 0.442 447 A N -0.652 121.876 122.820 -0.487 0.000 1.873 447 A HA -0.292 4.028 4.320 0.000 0.000 0.218 447 A C 2.169 179.577 177.584 -0.294 0.000 1.193 447 A CA 2.478 54.166 52.037 -0.582 0.000 0.629 447 A CB -0.752 17.464 19.000 -1.307 0.000 0.826 447 A HN 0.591 nan 8.150 nan 0.000 0.447 448 Q N 0.191 119.953 119.800 -0.064 0.000 2.062 448 Q HA -0.206 4.134 4.340 0.000 0.000 0.209 448 Q C 2.277 178.463 176.000 0.309 0.000 0.996 448 Q CA 2.774 58.829 55.803 0.420 0.000 0.859 448 Q CB -0.708 28.214 28.738 0.308 0.000 0.920 448 Q HN 0.583 nan 8.270 nan 0.000 0.415 449 S N -1.126 114.641 115.700 0.112 0.000 2.383 449 S HA -0.105 4.365 4.470 0.000 0.000 0.229 449 S C 1.850 176.489 174.600 0.065 0.000 1.030 449 S CA 1.367 59.619 58.200 0.086 0.000 1.002 449 S CB -0.352 62.865 63.200 0.029 0.000 0.829 449 S HN 0.490 nan 8.310 nan 0.000 0.467 450 I N 0.677 121.254 120.570 0.011 0.000 2.233 450 I HA -0.084 4.086 4.170 0.000 0.000 0.243 450 I C 2.281 178.369 176.117 -0.049 0.000 1.093 450 I CA 0.915 62.191 61.300 -0.041 0.000 1.380 450 I CB -0.436 37.522 38.000 -0.070 0.000 1.067 450 I HN 0.185 nan 8.210 nan 0.000 0.413 451 V N 0.259 120.155 119.914 -0.029 0.000 2.427 451 V HA -0.235 3.885 4.120 0.000 0.000 0.248 451 V C 1.869 177.751 176.094 -0.354 0.000 1.051 451 V CA 1.979 64.161 62.300 -0.197 0.000 1.048 451 V CB -0.515 31.187 31.823 -0.202 0.000 0.666 451 V HN 0.296 nan 8.190 nan 0.000 0.456 452 F N -0.405 119.584 119.950 0.065 0.000 2.717 452 F HA 0.364 4.891 4.527 0.000 0.000 0.297 452 F C 2.029 177.848 175.800 0.032 0.000 1.113 452 F CA 0.723 58.752 58.000 0.049 0.000 1.319 452 F CB 0.216 39.248 39.000 0.054 0.000 1.097 452 F HN 0.157 nan 8.300 nan 0.000 0.595 453 G N -0.697 108.197 108.800 0.158 0.000 2.781 453 G HA2 0.446 4.406 3.960 0.000 0.000 0.208 453 G HA3 0.446 4.406 3.960 0.000 0.000 0.208 453 G C 0.572 175.491 174.900 0.032 0.000 1.099 453 G CA 0.300 45.454 45.100 0.090 0.000 0.776 453 G HN 0.509 nan 8.290 nan 0.000 0.532 454 G N -0.793 108.004 108.800 -0.004 0.000 2.675 454 G HA2 0.046 4.006 3.960 0.000 0.000 0.686 454 G HA3 0.046 4.006 3.960 0.000 0.000 0.686 454 G C -0.404 174.445 174.900 -0.084 0.000 1.215 454 G CA -0.527 44.540 45.100 -0.054 0.000 0.777 454 G HN 0.789 nan 8.290 nan 0.000 0.638 455 V N 2.596 122.408 119.914 -0.169 0.000 2.493 455 V HA 0.328 4.448 4.120 0.000 0.000 0.292 455 V C 1.114 177.170 176.094 -0.063 0.000 1.016 455 V CA 0.587 62.755 62.300 -0.221 0.000 1.097 455 V CB 0.181 31.662 31.823 -0.570 0.000 0.947 455 V HN 0.716 nan 8.190 nan 0.000 0.479 456 R N 3.765 124.251 120.500 -0.022 0.000 2.686 456 R HA 0.740 5.080 4.340 0.000 0.000 0.286 456 R C -0.232 175.873 176.300 -0.324 0.000 0.969 456 R CA -0.712 55.334 56.100 -0.090 0.000 0.898 456 R CB 1.862 32.108 30.300 -0.088 0.000 1.183 456 R HN 0.735 nan 8.270 nan 0.000 0.456 457 A N 2.801 125.245 122.820 -0.627 0.000 2.483 457 A HA 0.288 4.608 4.320 0.000 0.000 0.238 457 A C 0.047 177.097 177.584 -0.890 0.000 1.070 457 A CA 0.135 51.248 52.037 -1.541 0.000 0.770 457 A CB 0.157 18.405 19.000 -1.254 0.000 1.008 457 A HN 0.904 nan 8.150 nan 0.000 0.497 458 R N 0.741 120.720 120.500 -0.867 0.000 2.716 458 R HA 0.623 4.963 4.340 0.000 0.000 0.271 458 R C -0.471 175.755 176.300 -0.123 0.000 1.028 458 R CA -0.446 55.471 56.100 -0.306 0.000 0.883 458 R CB 0.877 31.110 30.300 -0.112 0.000 1.250 458 R HN 0.559 nan 8.270 nan 0.000 0.465 459 S N 0.462 116.143 115.700 -0.032 0.000 2.562 459 S HA 0.131 4.601 4.470 0.000 0.000 0.281 459 S C -0.760 173.907 174.600 0.111 0.000 1.333 459 S CA -0.171 58.055 58.200 0.044 0.000 1.052 459 S CB 0.309 63.526 63.200 0.028 0.000 0.884 459 S HN 0.544 nan 8.310 nan 0.000 0.506 460 Q N 2.261 122.150 119.800 0.148 0.000 2.377 460 Q HA 0.346 4.686 4.340 0.000 0.000 0.279 460 Q C -1.785 174.284 176.000 0.115 0.000 1.049 460 Q CA -1.003 54.893 55.803 0.154 0.000 0.825 460 Q CB 0.982 29.864 28.738 0.240 0.000 1.401 460 Q HN 0.450 nan 8.270 nan 0.000 0.404 461 D N 2.862 123.306 120.400 0.073 0.000 2.455 461 D HA 0.356 4.996 4.640 0.000 0.000 0.234 461 D C -1.049 175.279 176.300 0.046 0.000 1.224 461 D CA 0.152 54.182 54.000 0.050 0.000 0.999 461 D CB -0.366 40.449 40.800 0.025 0.000 1.072 461 D HN 0.475 nan 8.370 nan 0.000 0.514 462 L N 0.452 121.725 121.223 0.083 0.000 3.079 462 L HA 0.443 4.783 4.340 0.000 0.000 0.278 462 L C -0.629 176.332 176.870 0.151 0.000 1.026 462 L CA -1.215 53.686 54.840 0.103 0.000 0.963 462 L CB 0.308 42.433 42.059 0.111 0.000 1.526 462 L HN -0.228 nan 8.230 nan 0.000 0.397 463 D N 0.636 121.154 120.400 0.197 0.000 2.458 463 D HA 0.467 5.107 4.640 0.000 0.000 0.243 463 D C 1.268 177.693 176.300 0.208 0.000 1.146 463 D CA 0.923 55.047 54.000 0.207 0.000 0.877 463 D CB 2.019 42.981 40.800 0.271 0.000 1.176 463 D HN 0.925 nan 8.370 nan 0.000 0.461 464 A N 4.361 127.258 122.820 0.129 0.000 1.997 464 A HA -0.211 4.109 4.320 0.000 0.000 0.221 464 A C 2.195 179.816 177.584 0.062 0.000 1.172 464 A CA 1.731 53.832 52.037 0.106 0.000 0.645 464 A CB -0.919 18.121 19.000 0.066 0.000 0.813 464 A HN 0.799 nan 8.150 nan 0.000 0.454 465 I N -5.853 114.698 120.570 -0.032 0.000 3.083 465 I HA -0.042 4.128 4.170 0.000 0.000 0.273 465 I C 1.230 177.079 176.117 -0.446 0.000 1.297 465 I CA 0.705 61.844 61.300 -0.269 0.000 1.452 465 I CB -0.305 37.442 38.000 -0.421 0.000 1.078 465 I HN 0.414 nan 8.210 nan 0.000 0.484 466 W N 2.716 124.054 121.300 0.063 0.000 2.653 466 W HA 0.311 4.971 4.660 0.000 0.000 0.391 466 W C 0.637 177.226 176.519 0.117 0.000 0.962 466 W CA -0.873 56.514 57.345 0.071 0.000 1.900 466 W CB 0.297 29.819 29.460 0.104 0.000 1.176 466 W HN -0.028 nan 8.180 nan 0.000 0.582 467 R N 0.977 121.642 120.500 0.275 0.000 2.694 467 R HA 0.712 5.052 4.340 0.000 0.000 0.268 467 R C 0.466 176.785 176.300 0.031 0.000 1.061 467 R CA 0.580 56.871 56.100 0.319 0.000 1.133 467 R CB 0.543 31.093 30.300 0.417 0.000 1.020 467 R HN 0.011 nan 8.270 nan 0.000 0.475 468 G N 0.935 109.576 108.800 -0.265 0.000 2.356 468 G HA2 0.125 4.085 3.960 0.000 0.000 0.300 468 G HA3 0.125 4.085 3.960 0.000 0.000 0.300 468 G C -1.912 172.280 174.900 -1.180 0.000 1.331 468 G CA -0.950 43.381 45.100 -1.283 0.000 0.905 468 G HN 0.484 nan 8.290 nan 0.000 0.587 469 F N 0.754 119.879 119.950 -1.376 0.000 2.410 469 F HA 0.727 5.255 4.527 0.000 0.000 0.348 469 F C -0.405 175.107 175.800 -0.480 0.000 1.106 469 F CA -0.707 56.838 58.000 -0.758 0.000 1.163 469 F CB 0.765 39.405 39.000 -0.601 0.000 1.129 469 F HN 0.367 nan 8.300 nan 0.000 0.516 470 Y N 7.192 127.103 120.300 -0.648 0.000 2.335 470 Y HA 0.497 5.047 4.550 0.000 0.000 0.339 470 Y C 0.245 175.947 175.900 -0.331 0.000 0.987 470 Y CA -0.680 57.180 58.100 -0.401 0.000 1.140 470 Y CB 0.934 39.179 38.460 -0.358 0.000 1.173 470 Y HN 0.475 nan 8.280 nan 0.000 0.486 471 I N 0.100 120.632 120.570 -0.064 0.000 3.145 471 I HA 1.066 5.236 4.170 0.000 0.000 0.313 471 I C -1.270 174.876 176.117 0.049 0.000 1.122 471 I CA -1.339 59.978 61.300 0.029 0.000 0.987 471 I CB 2.473 40.514 38.000 0.069 0.000 1.236 471 I HN 0.513 nan 8.210 nan 0.000 0.453 472 A N 1.616 124.500 122.820 0.107 0.000 2.422 472 A HA 0.689 5.009 4.320 0.000 0.000 0.302 472 A C 0.467 178.168 177.584 0.194 0.000 1.041 472 A CA -0.100 52.017 52.037 0.133 0.000 0.708 472 A CB 1.321 20.406 19.000 0.142 0.000 1.257 472 A HN 1.077 nan 8.150 nan 0.000 0.414 473 G N 0.462 109.358 108.800 0.159 0.000 2.433 473 G HA2 -0.081 3.879 3.960 0.000 0.000 0.216 473 G HA3 -0.081 3.879 3.960 0.000 0.000 0.216 473 G C 0.441 175.534 174.900 0.321 0.000 1.186 473 G CA 1.223 46.439 45.100 0.193 0.000 0.779 473 G HN 0.757 nan 8.290 nan 0.000 0.543 474 D N 0.993 121.516 120.400 0.204 0.000 2.339 474 D HA 0.177 4.817 4.640 0.000 0.000 0.256 474 D C -0.888 175.458 176.300 0.077 0.000 1.214 474 D CA -2.351 51.730 54.000 0.136 0.000 0.877 474 D CB 1.690 42.537 40.800 0.077 0.000 1.111 474 D HN 0.064 nan 8.370 nan 0.000 0.478 475 P HA -0.148 nan 4.420 nan 0.000 0.220 475 P C 1.014 178.236 177.300 -0.131 0.000 1.148 475 P CA 0.782 63.617 63.100 -0.442 0.000 0.803 475 P CB 0.193 31.288 31.700 -1.009 0.000 0.782 476 A N 0.155 122.920 122.820 -0.091 0.000 1.908 476 A HA -0.186 4.134 4.320 0.000 0.000 0.218 476 A C 2.212 179.832 177.584 0.061 0.000 1.181 476 A CA 1.569 53.576 52.037 -0.050 0.000 0.627 476 A CB -1.575 17.380 19.000 -0.074 0.000 0.818 476 A HN 0.178 nan 8.150 nan 0.000 0.445 477 L N -0.176 121.092 121.223 0.075 0.000 1.976 477 L HA -0.029 4.312 4.340 0.000 0.000 0.209 477 L C 2.665 179.666 176.870 0.219 0.000 1.071 477 L CA 2.416 57.333 54.840 0.129 0.000 0.746 477 L CB -1.032 41.108 42.059 0.135 0.000 0.890 477 L HN 0.321 nan 8.230 nan 0.000 0.432 478 A N -1.820 121.129 122.820 0.215 0.000 2.070 478 A HA -0.282 4.038 4.320 0.000 0.000 0.220 478 A C 2.283 179.995 177.584 0.213 0.000 1.159 478 A CA 1.565 53.748 52.037 0.244 0.000 0.656 478 A CB -1.242 17.866 19.000 0.179 0.000 0.800 478 A HN 0.687 nan 8.150 nan 0.000 0.453 479 Y N 0.696 121.012 120.300 0.026 0.000 2.256 479 Y HA -0.100 4.450 4.550 0.000 0.000 0.288 479 Y C 2.284 178.155 175.900 -0.048 0.000 1.155 479 Y CA 1.336 59.425 58.100 -0.018 0.000 1.203 479 Y CB -0.409 38.019 38.460 -0.054 0.000 0.980 479 Y HN 0.276 nan 8.280 nan 0.000 0.530 480 G N -1.838 106.948 108.800 -0.022 0.000 2.598 480 G HA2 -0.231 3.729 3.960 0.000 0.000 0.215 480 G HA3 -0.231 3.729 3.960 0.000 0.000 0.215 480 G C 0.665 175.274 174.900 -0.486 0.000 1.131 480 G CA 0.629 45.561 45.100 -0.280 0.000 0.785 480 G HN 0.553 nan 8.290 nan 0.000 0.539 481 Y N -0.216 120.012 120.300 -0.120 0.000 2.467 481 Y HA 0.491 5.042 4.550 0.000 0.000 0.250 481 Y C 1.821 177.639 175.900 -0.137 0.000 1.155 481 Y CA -0.471 57.552 58.100 -0.128 0.000 1.249 481 Y CB 0.515 38.879 38.460 -0.159 0.000 1.146 481 Y HN 0.148 nan 8.280 nan 0.000 0.524 482 A N 2.094 124.857 122.820 -0.095 0.000 3.063 482 A HA 0.412 4.732 4.320 0.000 0.000 0.263 482 A C 0.029 177.536 177.584 -0.127 0.000 1.736 482 A CA -0.029 51.929 52.037 -0.131 0.000 1.408 482 A CB -1.151 17.705 19.000 -0.240 0.000 1.108 482 A HN 0.525 nan 8.150 nan 0.000 0.621 483 Q N -0.590 119.197 119.800 -0.021 0.000 2.776 483 Q HA 0.256 4.596 4.340 0.000 0.000 0.289 483 Q C -1.940 174.083 176.000 0.038 0.000 0.912 483 Q CA -1.188 54.608 55.803 -0.012 0.000 0.789 483 Q CB 0.399 29.089 28.738 -0.079 0.000 1.498 483 Q HN 0.172 nan 8.270 nan 0.000 0.408 484 D N 1.674 122.075 120.400 0.002 0.000 2.488 484 D HA -0.018 4.622 4.640 0.000 0.000 0.238 484 D C 0.541 176.781 176.300 -0.101 0.000 1.138 484 D CA 0.319 54.267 54.000 -0.087 0.000 0.873 484 D CB 0.887 41.636 40.800 -0.086 0.000 1.183 484 D HN 0.410 nan 8.370 nan 0.000 0.458 485 Q N 1.123 120.828 119.800 -0.158 0.000 2.402 485 Q HA 0.048 4.389 4.340 0.000 0.000 0.206 485 Q C 0.114 176.052 176.000 -0.104 0.000 0.919 485 Q CA 0.542 56.282 55.803 -0.105 0.000 0.923 485 Q CB 0.693 29.378 28.738 -0.088 0.000 1.048 485 Q HN 0.594 nan 8.270 nan 0.000 0.515 486 E N 1.101 121.220 120.200 -0.134 0.000 2.290 486 E HA 0.290 4.640 4.350 0.000 0.000 0.274 486 E C -2.527 174.018 176.600 -0.092 0.000 0.889 486 E CA -2.067 54.273 56.400 -0.101 0.000 0.760 486 E CB 2.171 31.810 29.700 -0.102 0.000 1.206 486 E HN -0.143 nan 8.360 nan 0.000 0.419 487 P HA 0.018 nan 4.420 nan 0.000 0.270 487 P C -0.548 176.725 177.300 -0.045 0.000 1.223 487 P CA -0.120 62.952 63.100 -0.048 0.000 0.785 487 P CB 0.732 32.411 31.700 -0.035 0.000 0.923 488 D N 0.450 120.830 120.400 -0.033 0.000 2.403 488 D HA 0.077 4.717 4.640 0.000 0.000 0.278 488 D C 1.326 177.615 176.300 -0.019 0.000 1.230 488 D CA -0.168 53.816 54.000 -0.026 0.000 1.062 488 D CB -0.391 40.400 40.800 -0.015 0.000 1.119 488 D HN 0.285 nan 8.370 nan 0.000 0.557 489 A N -0.359 122.454 122.820 -0.013 0.000 1.902 489 A HA -0.183 4.137 4.320 0.000 0.000 0.217 489 A C 2.333 179.911 177.584 -0.009 0.000 1.181 489 A CA 1.665 53.696 52.037 -0.010 0.000 0.623 489 A CB -0.597 18.399 19.000 -0.006 0.000 0.818 489 A HN 0.557 nan 8.150 nan 0.000 0.443 490 R N -2.026 118.470 120.500 -0.007 0.000 2.161 490 R HA 0.259 4.599 4.340 0.000 0.000 0.213 490 R C 1.136 177.431 176.300 -0.008 0.000 1.055 490 R CA 0.660 56.757 56.100 -0.006 0.000 0.996 490 R CB 0.048 30.347 30.300 -0.003 0.000 0.901 490 R HN 0.725 nan 8.270 nan 0.000 0.456 491 G N 1.740 110.533 108.800 -0.011 0.000 2.155 491 G HA2 -0.221 3.739 3.960 0.000 0.000 0.135 491 G HA3 -0.221 3.739 3.960 0.000 0.000 0.135 491 G C -0.436 174.455 174.900 -0.014 0.000 1.023 491 G CA -0.304 44.787 45.100 -0.014 0.000 0.688 491 G HN 0.375 nan 8.290 nan 0.000 0.499 492 R N -0.099 120.394 120.500 -0.012 0.000 2.357 492 R HA 0.758 5.098 4.340 0.000 0.000 0.296 492 R C -0.217 176.074 176.300 -0.015 0.000 1.052 492 R CA -0.687 55.408 56.100 -0.009 0.000 0.988 492 R CB 1.047 31.346 30.300 -0.001 0.000 1.025 492 R HN 0.172 nan 8.270 nan 0.000 0.469 493 I N 4.926 125.487 120.570 -0.015 0.000 2.464 493 I HA 0.268 4.438 4.170 0.000 0.000 0.277 493 I C 0.142 176.253 176.117 -0.011 0.000 1.040 493 I CA -0.962 60.325 61.300 -0.021 0.000 1.153 493 I CB 0.962 38.944 38.000 -0.030 0.000 1.274 493 I HN 0.736 nan 8.210 nan 0.000 0.469 494 R N 4.199 124.699 120.500 0.000 0.000 2.500 494 R HA 0.397 4.737 4.340 0.000 0.000 0.275 494 R C -0.244 176.064 176.300 0.013 0.000 1.051 494 R CA -0.748 55.360 56.100 0.015 0.000 1.088 494 R CB 0.565 30.885 30.300 0.033 0.000 1.063 494 R HN 0.490 nan 8.270 nan 0.000 0.511 495 N N 0.428 119.135 118.700 0.011 0.000 2.297 495 N HA 0.059 4.799 4.740 0.000 0.000 0.232 495 N C 0.110 175.628 175.510 0.013 0.000 1.311 495 N CA 0.113 53.157 53.050 -0.010 0.000 0.897 495 N CB 0.184 38.666 38.487 -0.007 0.000 1.137 495 N HN 0.753 nan 8.380 nan 0.000 0.449 496 G N -1.704 107.083 108.800 -0.023 0.000 3.099 496 G HA2 0.711 4.672 3.960 0.000 0.000 0.151 496 G HA3 0.711 4.672 3.960 0.000 0.000 0.151 496 G C -1.402 173.491 174.900 -0.012 0.000 1.265 496 G CA -0.159 44.942 45.100 0.001 0.000 0.981 496 G HN 0.886 nan 8.290 nan 0.000 0.601 497 A N -1.122 121.668 122.820 -0.050 0.000 2.549 497 A HA 0.687 5.007 4.320 0.000 0.000 0.297 497 A C -1.236 176.350 177.584 0.002 0.000 1.061 497 A CA -0.494 51.532 52.037 -0.018 0.000 0.690 497 A CB 1.295 20.230 19.000 -0.108 0.000 1.287 497 A HN 0.536 nan 8.150 nan 0.000 0.402 498 L N 2.123 123.406 121.223 0.100 0.000 2.276 498 L HA 0.431 4.771 4.340 0.000 0.000 0.286 498 L C -1.080 175.928 176.870 0.230 0.000 1.061 498 L CA -0.672 54.277 54.840 0.182 0.000 0.807 498 L CB 1.144 43.346 42.059 0.238 0.000 1.177 498 L HN 0.572 nan 8.230 nan 0.000 0.429 499 L N 4.436 125.816 121.223 0.262 0.000 2.334 499 L HA 0.511 4.852 4.340 0.000 0.000 0.273 499 L C -0.061 176.978 176.870 0.281 0.000 1.013 499 L CA -0.347 54.633 54.840 0.233 0.000 0.816 499 L CB 1.794 43.967 42.059 0.190 0.000 1.278 499 L HN 0.442 nan 8.230 nan 0.000 0.431 500 R N 1.312 121.934 120.500 0.203 0.000 2.338 500 R HA 0.657 4.997 4.340 0.000 0.000 0.317 500 R C -1.193 175.154 176.300 0.079 0.000 0.968 500 R CA -0.727 55.449 56.100 0.126 0.000 0.849 500 R CB 1.686 32.067 30.300 0.136 0.000 1.128 500 R HN 0.304 nan 8.270 nan 0.000 0.448 501 V N 4.518 124.388 119.914 -0.073 0.000 2.394 501 V HA 0.338 4.459 4.120 0.000 0.000 0.282 501 V C -0.773 175.146 176.094 -0.291 0.000 1.031 501 V CA -0.615 61.628 62.300 -0.095 0.000 0.881 501 V CB 0.763 32.571 31.823 -0.025 0.000 0.982 501 V HN 0.596 nan 8.190 nan 0.000 0.451 502 Y N 3.165 123.471 120.300 0.010 0.000 2.446 502 Y HA 0.724 5.274 4.550 0.000 0.000 0.345 502 Y C 0.125 176.064 175.900 0.065 0.000 0.984 502 Y CA -0.911 57.213 58.100 0.040 0.000 1.058 502 Y CB 2.283 40.737 38.460 -0.011 0.000 1.220 502 Y HN 0.554 nan 8.280 nan 0.000 0.455 503 V N -0.146 119.942 119.914 0.290 0.000 3.001 503 V HA 0.759 4.879 4.120 0.000 0.000 0.314 503 V C -3.048 173.197 176.094 0.252 0.000 1.099 503 V CA -3.525 58.936 62.300 0.269 0.000 0.989 503 V CB 2.050 33.991 31.823 0.197 0.000 1.040 503 V HN 0.459 nan 8.190 nan 0.000 0.434 504 P HA 0.310 nan 4.420 nan 0.000 0.267 504 P C 0.467 177.695 177.300 -0.120 0.000 1.205 504 P CA 0.029 62.959 63.100 -0.283 0.000 0.765 504 P CB 0.414 31.977 31.700 -0.228 0.000 0.828 505 R N 1.803 122.214 120.500 -0.148 0.000 2.200 505 R HA -0.122 4.218 4.340 0.000 0.000 0.234 505 R C 1.895 178.162 176.300 -0.055 0.000 1.127 505 R CA 1.826 57.876 56.100 -0.083 0.000 0.989 505 R CB -0.625 29.629 30.300 -0.076 0.000 0.869 505 R HN 0.589 nan 8.270 nan 0.000 0.459 506 S N 0.198 115.857 115.700 -0.068 0.000 2.500 506 S HA -0.118 4.352 4.470 0.000 0.000 0.239 506 S C 1.825 176.431 174.600 0.010 0.000 0.989 506 S CA 1.279 59.459 58.200 -0.034 0.000 0.951 506 S CB -0.095 63.076 63.200 -0.049 0.000 0.759 506 S HN 0.359 nan 8.310 nan 0.000 0.523 507 S N 0.832 116.559 115.700 0.045 0.000 2.535 507 S HA 0.299 4.769 4.470 0.000 0.000 0.214 507 S C 1.544 176.291 174.600 0.245 0.000 0.980 507 S CA -0.274 58.004 58.200 0.130 0.000 0.907 507 S CB -0.639 62.669 63.200 0.180 0.000 0.790 507 S HN 0.462 nan 8.310 nan 0.000 0.510 508 L N 1.317 122.619 121.223 0.132 0.000 2.127 508 L HA 0.009 4.349 4.340 0.000 0.000 0.211 508 L C -0.870 176.067 176.870 0.111 0.000 1.089 508 L CA 1.045 55.944 54.840 0.098 0.000 0.757 508 L CB -1.521 40.505 42.059 -0.054 0.000 0.899 508 L HN 0.277 nan 8.230 nan 0.000 0.434 509 P HA -0.108 nan 4.420 nan 0.000 0.228 509 P C 1.168 178.414 177.300 -0.091 0.000 1.151 509 P CA 1.255 64.347 63.100 -0.014 0.000 0.770 509 P CB -0.090 31.621 31.700 0.018 0.000 0.786 510 G N -2.361 106.422 108.800 -0.028 0.000 3.126 510 G HA2 0.082 4.043 3.960 0.000 0.000 0.224 510 G HA3 0.082 4.043 3.960 0.000 0.000 0.224 510 G C -0.161 174.535 174.900 -0.340 0.000 1.142 510 G CA -0.098 44.949 45.100 -0.088 0.000 0.759 510 G HN 0.110 nan 8.290 nan 0.000 0.550 511 F N 0.991 120.633 119.950 -0.513 0.000 2.411 511 F HA 0.601 5.128 4.527 0.000 0.000 0.355 511 F C -0.188 175.192 175.800 -0.700 0.000 1.117 511 F CA -0.871 56.806 58.000 -0.538 0.000 1.139 511 F CB 0.909 39.612 39.000 -0.494 0.000 1.120 511 F HN -0.005 nan 8.300 nan 0.000 0.493 512 Y N 1.660 121.902 120.300 -0.097 0.000 2.633 512 Y HA 0.759 5.309 4.550 0.000 0.000 0.339 512 Y C -0.363 175.537 175.900 -0.000 0.000 1.045 512 Y CA -1.496 56.601 58.100 -0.004 0.000 1.098 512 Y CB 1.882 40.323 38.460 -0.032 0.000 1.296 512 Y HN 0.446 nan 8.280 nan 0.000 0.494 513 R N -0.591 120.059 120.500 0.250 0.000 2.837 513 R HA 0.906 5.247 4.340 0.000 0.000 0.271 513 R C -1.455 174.928 176.300 0.140 0.000 0.993 513 R CA -0.957 55.257 56.100 0.190 0.000 0.931 513 R CB 2.223 32.668 30.300 0.242 0.000 1.206 513 R HN 0.613 nan 8.270 nan 0.000 0.474 514 T N -0.810 113.807 114.554 0.105 0.000 2.889 514 T HA 0.239 4.589 4.350 0.000 0.000 0.315 514 T C 0.033 174.770 174.700 0.062 0.000 1.291 514 T CA -0.658 61.487 62.100 0.076 0.000 1.028 514 T CB 1.953 70.860 68.868 0.064 0.000 1.235 514 T HN 0.574 nan 8.240 nan 0.000 0.491 515 S N 1.995 117.724 115.700 0.049 0.000 2.461 515 S HA 0.236 4.706 4.470 0.000 0.000 0.228 515 S C 0.960 175.577 174.600 0.028 0.000 1.005 515 S CA 0.092 58.315 58.200 0.038 0.000 0.942 515 S CB -0.345 62.874 63.200 0.032 0.000 0.776 515 S HN 0.549 nan 8.310 nan 0.000 0.514 516 L N 2.318 123.558 121.223 0.029 0.000 2.483 516 L HA 0.094 4.434 4.340 0.000 0.000 0.276 516 L C 0.461 177.333 176.870 0.003 0.000 1.213 516 L CA -0.100 54.752 54.840 0.020 0.000 0.843 516 L CB -0.052 42.026 42.059 0.033 0.000 1.107 516 L HN 0.029 nan 8.230 nan 0.000 0.487 517 T N 3.989 118.532 114.554 -0.019 0.000 2.870 517 T HA 0.305 4.655 4.350 0.000 0.000 0.300 517 T C 0.387 175.015 174.700 -0.119 0.000 0.989 517 T CA -0.390 61.676 62.100 -0.056 0.000 1.139 517 T CB 0.319 69.151 68.868 -0.060 0.000 0.920 517 T HN 0.254 nan 8.240 nan 0.000 0.537 518 L N 1.832 122.946 121.223 -0.181 0.000 2.479 518 L HA 0.505 4.845 4.340 0.000 0.000 0.249 518 L C 1.375 177.827 176.870 -0.696 0.000 1.178 518 L CA -0.844 53.753 54.840 -0.406 0.000 0.811 518 L CB -0.043 41.851 42.059 -0.275 0.000 1.187 518 L HN 0.871 nan 8.230 nan 0.000 0.480 519 A N 0.049 121.929 122.820 -1.566 0.000 2.847 519 A HA -0.043 4.277 4.320 0.000 0.000 0.263 519 A C 0.198 177.256 177.584 -0.876 0.000 1.391 519 A CA 0.859 51.949 52.037 -1.577 0.000 0.866 519 A CB -2.098 16.485 19.000 -0.696 0.000 1.057 519 A HN 1.055 nan 8.150 nan 0.000 0.673 520 A N -1.021 121.442 122.820 -0.597 0.000 2.414 520 A HA 0.829 5.150 4.320 0.000 0.000 0.306 520 A C -1.016 176.657 177.584 0.148 0.000 1.054 520 A CA -1.110 50.850 52.037 -0.128 0.000 0.724 520 A CB 1.079 20.015 19.000 -0.108 0.000 1.267 520 A HN 0.193 nan 8.150 nan 0.000 0.418 521 P HA -0.151 nan 4.420 nan 0.000 0.223 521 P C 0.416 177.800 177.300 0.140 0.000 1.144 521 P CA 1.306 64.522 63.100 0.193 0.000 0.783 521 P CB 0.334 32.105 31.700 0.118 0.000 0.771 522 E N -0.551 119.709 120.200 0.099 0.000 2.502 522 E HA 0.108 4.458 4.350 0.000 0.000 0.194 522 E C 1.792 178.443 176.600 0.084 0.000 1.062 522 E CA 0.675 57.117 56.400 0.069 0.000 0.867 522 E CB -0.397 29.325 29.700 0.037 0.000 0.888 522 E HN 0.275 nan 8.360 nan 0.000 0.510 523 A N -0.035 122.874 122.820 0.148 0.000 2.287 523 A HA 0.512 4.832 4.320 0.000 0.000 0.214 523 A C 2.054 179.787 177.584 0.250 0.000 1.228 523 A CA 0.497 52.638 52.037 0.175 0.000 0.939 523 A CB 0.010 19.102 19.000 0.154 0.000 0.992 523 A HN 0.210 nan 8.150 nan 0.000 0.502 524 A N 0.354 123.359 122.820 0.308 0.000 1.917 524 A HA 0.028 4.348 4.320 0.000 0.000 0.219 524 A C 2.298 179.868 177.584 -0.023 0.000 1.182 524 A CA 2.207 54.309 52.037 0.108 0.000 0.633 524 A CB -1.293 17.735 19.000 0.046 0.000 0.819 524 A HN 0.785 nan 8.150 nan 0.000 0.448 525 G N -0.664 108.141 108.800 0.008 0.000 2.421 525 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 525 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 525 G C 1.481 176.357 174.900 -0.041 0.000 1.171 525 G CA 1.363 46.447 45.100 -0.027 0.000 0.775 525 G HN 0.568 nan 8.290 nan 0.000 0.543 526 E N 0.190 120.384 120.200 -0.010 0.000 2.106 526 E HA -0.065 4.285 4.350 0.000 0.000 0.192 526 E C 2.621 179.186 176.600 -0.059 0.000 0.984 526 E CA 0.850 57.236 56.400 -0.022 0.000 0.806 526 E CB -0.355 29.351 29.700 0.010 0.000 0.750 526 E HN 0.203 nan 8.360 nan 0.000 0.458 527 V N 0.965 120.853 119.914 -0.042 0.000 2.358 527 V HA -0.220 3.900 4.120 0.000 0.000 0.246 527 V C 2.053 178.010 176.094 -0.228 0.000 1.047 527 V CA 2.176 64.416 62.300 -0.101 0.000 1.035 527 V CB -0.533 31.269 31.823 -0.035 0.000 0.658 527 V HN 0.304 nan 8.190 nan 0.000 0.452 528 E N -0.316 119.748 120.200 -0.227 0.000 2.265 528 E HA -0.228 4.122 4.350 0.000 0.000 0.196 528 E C 2.382 178.838 176.600 -0.239 0.000 0.996 528 E CA 0.847 57.083 56.400 -0.274 0.000 0.832 528 E CB -0.127 29.446 29.700 -0.211 0.000 0.756 528 E HN 0.462 nan 8.360 nan 0.000 0.491 529 R N 0.693 121.083 120.500 -0.184 0.000 2.075 529 R HA -0.060 4.280 4.340 0.000 0.000 0.226 529 R C 2.233 178.397 176.300 -0.227 0.000 1.114 529 R CA 0.674 56.679 56.100 -0.159 0.000 0.972 529 R CB -0.010 30.228 30.300 -0.103 0.000 0.869 529 R HN 0.140 nan 8.270 nan 0.000 0.437 530 L N 1.119 122.164 121.223 -0.297 0.000 2.027 530 L HA -0.125 4.215 4.340 0.000 0.000 0.206 530 L C 2.455 178.801 176.870 -0.873 0.000 1.074 530 L CA 1.277 55.816 54.840 -0.501 0.000 0.745 530 L CB -0.421 41.375 42.059 -0.439 0.000 0.898 530 L HN 0.347 nan 8.230 nan 0.000 0.433 531 I N -2.774 117.369 120.570 -0.712 0.000 3.291 531 I HA 0.195 4.365 4.170 0.000 0.000 0.279 531 I C 1.331 177.242 176.117 -0.343 0.000 1.294 531 I CA 0.732 61.661 61.300 -0.618 0.000 1.428 531 I CB -0.532 37.155 38.000 -0.521 0.000 1.070 531 I HN 0.332 nan 8.210 nan 0.000 0.478 532 G N 2.429 111.050 108.800 -0.299 0.000 2.160 532 G HA2 -0.301 3.659 3.960 0.000 0.000 0.251 532 G HA3 -0.301 3.659 3.960 0.000 0.000 0.251 532 G C 0.067 174.963 174.900 -0.007 0.000 1.008 532 G CA 0.690 45.719 45.100 -0.118 0.000 0.724 532 G HN 1.132 nan 8.290 nan 0.000 0.514 533 H N -3.836 115.164 119.070 -0.116 0.000 3.060 533 H HA 0.623 5.179 4.556 0.000 0.000 0.330 533 H C -3.324 171.935 175.328 -0.116 0.000 1.305 533 H CA -1.643 54.347 56.048 -0.097 0.000 1.209 533 H CB 0.129 29.843 29.762 -0.080 0.000 1.913 533 H HN 0.066 nan 8.280 nan 0.000 0.534 534 P HA 0.017 nan 4.420 nan 0.000 0.265 534 P C 0.221 177.499 177.300 -0.038 0.000 1.193 534 P CA -0.058 63.014 63.100 -0.047 0.000 0.765 534 P CB 0.559 32.254 31.700 -0.008 0.000 0.823 535 L N 4.618 125.723 121.223 -0.196 0.000 2.489 535 L HA 0.097 4.437 4.340 0.000 0.000 0.285 535 L C -1.293 175.514 176.870 -0.105 0.000 1.259 535 L CA -1.259 53.440 54.840 -0.235 0.000 0.828 535 L CB -0.612 41.170 42.059 -0.461 0.000 1.094 535 L HN 0.342 nan 8.230 nan 0.000 0.524 536 P HA 0.191 nan 4.420 nan 0.000 0.277 536 P C -0.739 176.543 177.300 -0.030 0.000 1.271 536 P CA -0.659 62.375 63.100 -0.110 0.000 0.795 536 P CB 0.739 32.427 31.700 -0.021 0.000 1.101 537 L N 0.745 121.917 121.223 -0.086 0.000 2.483 537 L HA 0.072 4.412 4.340 0.000 0.000 0.276 537 L C 1.773 178.659 176.870 0.027 0.000 1.213 537 L CA -0.011 54.801 54.840 -0.046 0.000 0.843 537 L CB -0.106 41.866 42.059 -0.145 0.000 1.107 537 L HN 0.398 nan 8.230 nan 0.000 0.487 538 R N 1.974 122.520 120.500 0.076 0.000 1.972 538 R HA 0.406 4.746 4.340 0.000 0.000 0.125 538 R C 0.365 176.659 176.300 -0.009 0.000 1.931 538 R CA -0.205 55.910 56.100 0.025 0.000 1.656 538 R CB -0.515 29.761 30.300 -0.040 0.000 1.368 538 R HN 0.435 nan 8.270 nan 0.000 0.479 539 L N 3.252 124.470 121.223 -0.008 0.000 2.873 539 L HA 0.156 4.496 4.340 0.000 0.000 0.236 539 L C -0.862 175.983 176.870 -0.042 0.000 1.375 539 L CA -0.143 54.684 54.840 -0.023 0.000 1.239 539 L CB -0.786 41.267 42.059 -0.009 0.000 1.603 539 L HN 0.433 nan 8.230 nan 0.000 0.430 540 D N -0.939 119.399 120.400 -0.104 0.000 2.665 540 D HA 0.753 5.393 4.640 0.000 0.000 0.287 540 D C -1.004 175.071 176.300 -0.375 0.000 1.266 540 D CA -0.646 53.242 54.000 -0.188 0.000 0.830 540 D CB 1.518 42.333 40.800 0.026 0.000 1.356 540 D HN -0.038 nan 8.370 nan 0.000 0.437 541 A N -0.549 121.943 122.820 -0.546 0.000 2.539 541 A HA 0.745 5.065 4.320 0.000 0.000 0.296 541 A C -1.797 175.562 177.584 -0.374 0.000 1.073 541 A CA -0.753 50.907 52.037 -0.628 0.000 0.700 541 A CB 1.444 19.718 19.000 -1.211 0.000 1.296 541 A HN 0.635 nan 8.150 nan 0.000 0.405 542 I N 0.378 120.793 120.570 -0.258 0.000 2.545 542 I HA 0.692 4.863 4.170 0.000 0.000 0.292 542 I C -0.612 175.451 176.117 -0.089 0.000 1.040 542 I CA 0.185 61.421 61.300 -0.107 0.000 1.068 542 I CB 2.382 40.376 38.000 -0.011 0.000 1.251 542 I HN 0.554 nan 8.210 nan 0.000 0.424 543 T N 5.701 120.241 114.554 -0.024 0.000 2.812 543 T HA 0.879 5.229 4.350 0.000 0.000 0.282 543 T C -0.339 174.406 174.700 0.076 0.000 0.990 543 T CA -0.562 61.561 62.100 0.039 0.000 0.960 543 T CB 1.289 70.235 68.868 0.130 0.000 0.948 543 T HN 0.943 nan 8.240 nan 0.000 0.438 544 G N 3.234 112.069 108.800 0.058 0.000 2.576 544 G HA2 0.608 4.568 3.960 0.000 0.000 0.290 544 G HA3 0.608 4.568 3.960 0.000 0.000 0.290 544 G C -3.403 171.515 174.900 0.031 0.000 1.442 544 G CA -1.263 43.866 45.100 0.049 0.000 0.792 544 G HN 0.351 nan 8.290 nan 0.000 0.491 545 P HA 0.085 nan 4.420 nan 0.000 0.261 545 P C 0.696 177.991 177.300 -0.009 0.000 1.183 545 P CA 0.272 63.379 63.100 0.012 0.000 0.761 545 P CB 1.059 32.763 31.700 0.006 0.000 0.785 546 E N 3.824 124.025 120.200 0.001 0.000 2.204 546 E HA -0.186 4.164 4.350 0.000 0.000 0.195 546 E C 0.395 176.971 176.600 -0.041 0.000 0.990 546 E CA 0.973 57.364 56.400 -0.015 0.000 0.821 546 E CB 0.317 30.027 29.700 0.018 0.000 0.750 546 E HN 0.648 nan 8.360 nan 0.000 0.477 547 E N -0.938 119.246 120.200 -0.026 0.000 2.456 547 E HA 0.213 4.563 4.350 0.000 0.000 0.278 547 E C -1.054 175.532 176.600 -0.022 0.000 1.034 547 E CA -1.013 55.367 56.400 -0.033 0.000 0.846 547 E CB 0.413 30.097 29.700 -0.026 0.000 1.460 547 E HN -0.153 nan 8.360 nan 0.000 0.463 548 E N 0.418 120.604 120.200 -0.023 0.000 2.383 548 E HA 0.148 4.498 4.350 0.000 0.000 0.257 548 E C 0.759 177.355 176.600 -0.008 0.000 1.079 548 E CA 1.405 57.797 56.400 -0.014 0.000 0.934 548 E CB 0.423 30.115 29.700 -0.014 0.000 0.978 548 E HN 0.868 nan 8.360 nan 0.000 0.462 549 G N 3.073 111.872 108.800 -0.003 0.000 2.184 549 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 549 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 549 G C 0.736 175.638 174.900 0.003 0.000 0.975 549 G CA 0.175 45.276 45.100 0.001 0.000 0.642 549 G HN 0.747 nan 8.290 nan 0.000 0.536 550 G N -0.637 108.165 108.800 0.003 0.000 2.553 550 G HA2 0.561 4.521 3.960 0.000 0.000 0.278 550 G HA3 0.561 4.521 3.960 0.000 0.000 0.278 550 G C 0.367 175.277 174.900 0.017 0.000 1.349 550 G CA -0.431 44.673 45.100 0.008 0.000 1.037 550 G HN 0.563 nan 8.290 nan 0.000 0.508 551 R N -1.342 119.174 120.500 0.026 0.000 2.577 551 R HA 0.356 4.696 4.340 0.000 0.000 0.269 551 R C 0.153 176.482 176.300 0.047 0.000 1.084 551 R CA -0.571 55.552 56.100 0.038 0.000 1.163 551 R CB 0.723 31.049 30.300 0.044 0.000 1.100 551 R HN 0.263 nan 8.270 nan 0.000 0.547 552 L N 1.879 123.137 121.223 0.058 0.000 2.439 552 L HA 0.152 4.492 4.340 0.000 0.000 0.269 552 L C 0.594 177.510 176.870 0.076 0.000 1.179 552 L CA 0.258 55.138 54.840 0.067 0.000 0.828 552 L CB 0.461 42.569 42.059 0.083 0.000 1.106 552 L HN 0.743 nan 8.230 nan 0.000 0.467 553 E N 0.740 120.981 120.200 0.068 0.000 2.392 553 E HA 0.655 5.005 4.350 0.000 0.000 0.269 553 E C -1.463 175.163 176.600 0.045 0.000 0.924 553 E CA -0.906 55.534 56.400 0.067 0.000 0.784 553 E CB 2.139 31.883 29.700 0.074 0.000 1.292 553 E HN 0.361 nan 8.360 nan 0.000 0.447 554 T N 1.463 116.023 114.554 0.011 0.000 2.881 554 T HA 0.464 4.814 4.350 0.000 0.000 0.290 554 T C -0.428 174.154 174.700 -0.196 0.000 1.000 554 T CA -0.599 61.467 62.100 -0.058 0.000 0.978 554 T CB 0.614 69.477 68.868 -0.008 0.000 0.997 554 T HN 0.376 nan 8.240 nan 0.000 0.443 555 I N 3.749 124.143 120.570 -0.292 0.000 2.355 555 I HA 0.383 4.554 4.170 0.000 0.000 0.288 555 I C -0.511 175.350 176.117 -0.426 0.000 0.999 555 I CA -0.823 60.167 61.300 -0.517 0.000 1.163 555 I CB 1.243 38.941 38.000 -0.503 0.000 1.316 555 I HN 0.347 nan 8.210 nan 0.000 0.454 556 L N 6.157 127.125 121.223 -0.425 0.000 2.262 556 L HA 0.443 4.783 4.340 0.000 0.000 0.288 556 L C 0.998 177.626 176.870 -0.402 0.000 1.035 556 L CA -0.617 54.008 54.840 -0.358 0.000 0.820 556 L CB 1.011 42.948 42.059 -0.203 0.000 1.204 556 L HN 0.696 nan 8.230 nan 0.000 0.424 557 G N 1.715 110.323 108.800 -0.320 0.000 2.287 557 G HA2 -0.115 3.845 3.960 0.000 0.000 0.235 557 G HA3 -0.115 3.845 3.960 0.000 0.000 0.235 557 G C 0.492 175.296 174.900 -0.160 0.000 1.258 557 G CA -0.108 44.852 45.100 -0.233 0.000 0.884 557 G HN 0.835 nan 8.290 nan 0.000 0.518 558 W N 2.243 123.531 121.300 -0.021 0.000 2.304 558 W HA -0.106 4.554 4.660 0.000 0.000 0.315 558 W C -0.049 176.449 176.519 -0.035 0.000 1.233 558 W CA 1.520 58.857 57.345 -0.013 0.000 1.261 558 W CB -0.899 28.565 29.460 0.006 0.000 1.150 558 W HN 0.523 nan 8.180 nan 0.000 0.494 559 P HA -0.223 nan 4.420 nan 0.000 0.216 559 P C 1.667 178.998 177.300 0.051 0.000 1.153 559 P CA 1.484 64.640 63.100 0.094 0.000 0.858 559 P CB -0.302 31.427 31.700 0.049 0.000 0.789 560 L N -0.820 120.409 121.223 0.011 0.000 2.179 560 L HA 0.135 4.475 4.340 0.000 0.000 0.208 560 L C 2.119 178.978 176.870 -0.019 0.000 1.096 560 L CA 1.628 56.457 54.840 -0.019 0.000 0.779 560 L CB -1.509 40.497 42.059 -0.087 0.000 0.922 560 L HN -0.148 nan 8.230 nan 0.000 0.443 561 A N -0.749 122.052 122.820 -0.032 0.000 1.969 561 A HA -0.148 4.172 4.320 0.000 0.000 0.218 561 A C 2.056 179.603 177.584 -0.061 0.000 1.169 561 A CA 1.468 53.454 52.037 -0.085 0.000 0.635 561 A CB -0.542 18.377 19.000 -0.135 0.000 0.810 561 A HN 0.609 nan 8.150 nan 0.000 0.445 562 E N -0.817 119.409 120.200 0.043 0.000 2.511 562 E HA -0.008 4.342 4.350 0.000 0.000 0.196 562 E C 0.935 177.535 176.600 0.000 0.000 1.066 562 E CA -0.026 56.387 56.400 0.022 0.000 0.871 562 E CB 0.133 29.867 29.700 0.056 0.000 0.863 562 E HN 0.250 nan 8.360 nan 0.000 0.520 563 R N 0.684 121.187 120.500 0.005 0.000 2.472 563 R HA 0.068 4.408 4.340 0.000 0.000 0.279 563 R C 0.644 176.972 176.300 0.047 0.000 0.953 563 R CA 0.204 56.325 56.100 0.034 0.000 1.088 563 R CB 0.212 30.541 30.300 0.048 0.000 1.197 563 R HN 0.139 nan 8.270 nan 0.000 0.536 564 T N -1.952 112.590 114.554 -0.020 0.000 2.828 564 T HA 0.392 4.742 4.350 0.000 0.000 0.290 564 T C 0.392 175.024 174.700 -0.114 0.000 1.019 564 T CA -0.420 61.659 62.100 -0.036 0.000 1.031 564 T CB 1.819 70.617 68.868 -0.118 0.000 1.001 564 T HN -0.200 nan 8.240 nan 0.000 0.531 565 V N 2.269 122.079 119.914 -0.174 0.000 2.409 565 V HA 0.443 4.563 4.120 0.000 0.000 0.290 565 V C -0.284 175.741 176.094 -0.114 0.000 1.017 565 V CA -0.828 61.278 62.300 -0.324 0.000 0.841 565 V CB 1.508 32.795 31.823 -0.894 0.000 1.003 565 V HN 0.902 nan 8.190 nan 0.000 0.426 566 V N 6.727 126.587 119.914 -0.091 0.000 2.483 566 V HA 0.620 4.740 4.120 0.000 0.000 0.295 566 V C -0.063 176.026 176.094 -0.009 0.000 1.035 566 V CA -0.499 61.804 62.300 0.006 0.000 0.896 566 V CB 1.676 33.471 31.823 -0.045 0.000 0.986 566 V HN 0.819 nan 8.190 nan 0.000 0.447 567 I N 2.227 122.849 120.570 0.086 0.000 2.892 567 I HA 0.755 4.925 4.170 0.000 0.000 0.306 567 I C -2.874 173.196 176.117 -0.078 0.000 1.078 567 I CA -2.959 58.320 61.300 -0.036 0.000 1.032 567 I CB 2.498 40.572 38.000 0.123 0.000 1.229 567 I HN 0.336 nan 8.210 nan 0.000 0.435 568 P HA 0.061 nan 4.420 nan 0.000 0.269 568 P C -0.677 176.617 177.300 -0.012 0.000 1.217 568 P CA -0.032 62.819 63.100 -0.414 0.000 0.783 568 P CB 0.669 31.627 31.700 -1.238 0.000 0.898 569 S N 0.520 116.355 115.700 0.225 0.000 2.651 569 S HA 0.573 5.043 4.470 0.000 0.000 0.291 569 S C 0.905 175.819 174.600 0.523 0.000 1.141 569 S CA -0.227 58.241 58.200 0.446 0.000 1.027 569 S CB 0.675 64.147 63.200 0.453 0.000 1.043 569 S HN 0.368 nan 8.310 nan 0.000 0.530 570 A N 3.115 126.213 122.820 0.464 0.000 2.251 570 A HA 0.371 4.691 4.320 0.000 0.000 0.209 570 A C 0.572 178.297 177.584 0.235 0.000 1.187 570 A CA -0.026 52.217 52.037 0.342 0.000 0.823 570 A CB -0.530 18.578 19.000 0.181 0.000 0.846 570 A HN 0.772 nan 8.150 nan 0.000 0.486 571 I N 2.219 122.928 120.570 0.232 0.000 2.363 571 I HA 0.194 4.364 4.170 0.000 0.000 0.292 571 I C -2.426 173.810 176.117 0.199 0.000 1.075 571 I CA -1.791 59.607 61.300 0.164 0.000 1.333 571 I CB 1.129 39.191 38.000 0.104 0.000 1.415 571 I HN 0.067 nan 8.210 nan 0.000 0.502 572 P HA 0.222 nan 4.420 nan 0.000 0.288 572 P C -0.380 177.062 177.300 0.236 0.000 1.267 572 P CA -0.474 62.739 63.100 0.188 0.000 0.815 572 P CB 0.947 32.735 31.700 0.147 0.000 0.989 573 T N -1.311 113.362 114.554 0.198 0.000 2.904 573 T HA 0.267 4.617 4.350 0.000 0.000 0.290 573 T C -0.169 174.620 174.700 0.149 0.000 1.018 573 T CA -0.601 61.601 62.100 0.170 0.000 1.075 573 T CB 0.494 69.358 68.868 -0.008 0.000 0.986 573 T HN 0.229 nan 8.240 nan 0.000 0.523 574 D N 2.534 123.030 120.400 0.161 0.000 2.373 574 D HA 0.294 4.935 4.640 0.000 0.000 0.227 574 D C -1.268 175.074 176.300 0.070 0.000 1.091 574 D CA -2.558 51.513 54.000 0.117 0.000 0.840 574 D CB 1.713 42.593 40.800 0.132 0.000 1.060 574 D HN 0.265 nan 8.370 nan 0.000 0.502 575 P HA -0.048 nan 4.420 nan 0.000 0.223 575 P C 0.525 177.846 177.300 0.034 0.000 1.151 575 P CA 0.506 63.632 63.100 0.042 0.000 0.787 575 P CB 0.498 32.226 31.700 0.046 0.000 0.788 576 R N -0.559 119.964 120.500 0.038 0.000 2.515 576 R HA 0.203 4.543 4.340 0.000 0.000 0.294 576 R C 0.508 176.827 176.300 0.031 0.000 1.021 576 R CA -0.021 56.098 56.100 0.030 0.000 1.081 576 R CB -0.238 30.079 30.300 0.029 0.000 1.263 576 R HN -0.004 nan 8.270 nan 0.000 0.557 577 N N 0.175 118.897 118.700 0.038 0.000 2.570 577 N HA 0.004 4.745 4.740 0.000 0.000 0.261 577 N C -1.344 174.192 175.510 0.043 0.000 1.540 577 N CA -0.062 53.013 53.050 0.040 0.000 0.959 577 N CB 0.743 39.262 38.487 0.052 0.000 1.449 577 N HN -0.178 nan 8.380 nan 0.000 0.519 578 V N 0.629 120.554 119.914 0.018 0.000 2.450 578 V HA 0.437 4.557 4.120 0.000 0.000 0.281 578 V C 1.615 177.702 176.094 -0.012 0.000 1.019 578 V CA 1.348 63.644 62.300 -0.007 0.000 1.062 578 V CB 0.536 32.348 31.823 -0.018 0.000 0.979 578 V HN 0.648 nan 8.190 nan 0.000 0.477 579 G N 3.811 112.599 108.800 -0.020 0.000 2.253 579 G HA2 -0.128 3.833 3.960 0.000 0.000 0.209 579 G HA3 -0.128 3.833 3.960 0.000 0.000 0.209 579 G C 0.596 175.509 174.900 0.022 0.000 0.997 579 G CA -0.146 44.941 45.100 -0.021 0.000 0.640 579 G HN 1.263 nan 8.290 nan 0.000 0.496 580 G N -0.011 108.828 108.800 0.064 0.000 2.667 580 G HA2 0.450 4.411 3.960 0.000 0.000 0.250 580 G HA3 0.450 4.411 3.960 0.000 0.000 0.250 580 G C -0.588 174.405 174.900 0.155 0.000 1.212 580 G CA 0.340 45.491 45.100 0.084 0.000 0.874 580 G HN 0.202 nan 8.290 nan 0.000 0.561 581 D N -0.720 119.720 120.400 0.067 0.000 2.210 581 D HA 0.271 4.911 4.640 0.000 0.000 0.249 581 D C 0.397 176.589 176.300 -0.180 0.000 1.062 581 D CA -0.515 53.492 54.000 0.011 0.000 0.891 581 D CB 1.786 42.568 40.800 -0.030 0.000 1.186 581 D HN 0.225 nan 8.370 nan 0.000 0.432 582 L N 2.325 123.233 121.223 -0.525 0.000 2.584 582 L HA 0.030 4.370 4.340 0.000 0.000 0.272 582 L C -0.098 176.534 176.870 -0.397 0.000 1.195 582 L CA 0.098 54.397 54.840 -0.903 0.000 0.920 582 L CB -0.103 41.328 42.059 -1.046 0.000 1.173 582 L HN 0.229 nan 8.230 nan 0.000 0.489 583 D N 7.784 128.006 120.400 -0.297 0.000 2.325 583 D HA 0.193 4.834 4.640 0.000 0.000 0.251 583 D C -1.590 174.621 176.300 -0.148 0.000 1.196 583 D CA -1.973 51.929 54.000 -0.164 0.000 0.866 583 D CB 1.237 41.976 40.800 -0.103 0.000 1.101 583 D HN 0.426 nan 8.370 nan 0.000 0.476 584 P HA -0.181 nan 4.420 nan 0.000 0.220 584 P C 0.909 178.170 177.300 -0.066 0.000 1.144 584 P CA 0.849 63.894 63.100 -0.093 0.000 0.800 584 P CB 0.059 31.718 31.700 -0.068 0.000 0.772 585 S N -0.790 114.876 115.700 -0.057 0.000 2.603 585 S HA 0.004 4.474 4.470 0.000 0.000 0.220 585 S C 1.746 176.327 174.600 -0.033 0.000 0.967 585 S CA 0.613 58.790 58.200 -0.038 0.000 0.920 585 S CB -1.024 62.158 63.200 -0.030 0.000 0.773 585 S HN 0.253 nan 8.310 nan 0.000 0.529 586 S N 0.674 116.346 115.700 -0.047 0.000 2.556 586 S HA 0.370 4.841 4.470 0.000 0.000 0.216 586 S C 0.358 174.946 174.600 -0.020 0.000 0.970 586 S CA -0.649 57.533 58.200 -0.029 0.000 0.912 586 S CB -0.636 62.542 63.200 -0.037 0.000 0.790 586 S HN 0.548 nan 8.310 nan 0.000 0.504 587 I N 3.316 123.866 120.570 -0.034 0.000 2.301 587 I HA 0.322 4.492 4.170 0.000 0.000 0.292 587 I C -2.535 173.580 176.117 -0.004 0.000 1.046 587 I CA -2.497 58.791 61.300 -0.019 0.000 1.282 587 I CB 0.744 38.720 38.000 -0.041 0.000 1.409 587 I HN -0.048 nan 8.210 nan 0.000 0.484 588 P HA -0.027 nan 4.420 nan 0.000 0.260 588 P C 0.143 177.442 177.300 -0.002 0.000 1.185 588 P CA 0.107 63.211 63.100 0.007 0.000 0.763 588 P CB 0.450 32.159 31.700 0.015 0.000 0.776 589 D N 2.827 123.223 120.400 -0.007 0.000 2.228 589 D HA -0.169 4.471 4.640 0.000 0.000 0.203 589 D C 1.397 177.688 176.300 -0.016 0.000 0.988 589 D CA 1.388 55.381 54.000 -0.010 0.000 0.864 589 D CB 0.048 40.842 40.800 -0.010 0.000 0.928 589 D HN 0.480 nan 8.370 nan 0.000 0.469 590 K N 0.261 120.650 120.400 -0.019 0.000 2.155 590 K HA -0.106 4.215 4.320 0.000 0.000 0.203 590 K C 2.017 178.589 176.600 -0.047 0.000 1.052 590 K CA 0.678 56.947 56.287 -0.030 0.000 0.948 590 K CB 0.080 32.561 32.500 -0.032 0.000 0.728 590 K HN 0.185 nan 8.250 nan 0.000 0.448 591 E N 1.052 121.229 120.200 -0.038 0.000 2.112 591 E HA -0.218 4.132 4.350 0.000 0.000 0.190 591 E C 2.103 178.662 176.600 -0.068 0.000 0.979 591 E CA 0.745 57.111 56.400 -0.056 0.000 0.814 591 E CB 0.164 29.871 29.700 0.012 0.000 0.762 591 E HN 0.061 nan 8.360 nan 0.000 0.460 592 Q N 0.678 120.464 119.800 -0.023 0.000 2.234 592 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 592 Q C 1.724 177.706 176.000 -0.029 0.000 0.980 592 Q CA 1.839 57.638 55.803 -0.008 0.000 0.869 592 Q CB -0.421 28.318 28.738 0.002 0.000 0.912 592 Q HN 0.351 nan 8.270 nan 0.000 0.436 593 A N 0.362 123.156 122.820 -0.043 0.000 2.014 593 A HA -0.003 4.317 4.320 0.000 0.000 0.218 593 A C 1.762 179.309 177.584 -0.061 0.000 1.163 593 A CA 1.190 53.205 52.037 -0.036 0.000 0.652 593 A CB -0.663 18.322 19.000 -0.025 0.000 0.808 593 A HN 0.618 nan 8.150 nan 0.000 0.449 594 I N -4.631 115.844 120.570 -0.157 0.000 3.904 594 I HA 0.284 4.454 4.170 0.000 0.000 0.333 594 I C 0.424 176.304 176.117 -0.395 0.000 1.361 594 I CA 0.275 61.400 61.300 -0.291 0.000 1.116 594 I CB 0.609 38.221 38.000 -0.647 0.000 1.028 594 I HN -0.016 nan 8.210 nan 0.000 0.398 595 S N 1.786 117.336 115.700 -0.250 0.000 2.574 595 S HA 0.514 4.984 4.470 0.000 0.000 0.242 595 S C 0.919 175.608 174.600 0.148 0.000 0.982 595 S CA -0.343 57.708 58.200 -0.249 0.000 0.977 595 S CB 0.137 63.276 63.200 -0.102 0.000 0.814 595 S HN 0.549 nan 8.310 nan 0.000 0.464 596 A N 1.694 124.582 122.820 0.114 0.000 2.440 596 A HA 0.581 4.901 4.320 0.000 0.000 0.251 596 A C 0.012 177.691 177.584 0.158 0.000 1.089 596 A CA -0.176 51.933 52.037 0.119 0.000 0.779 596 A CB 0.141 19.178 19.000 0.062 0.000 1.022 596 A HN 0.517 nan 8.150 nan 0.000 0.492 597 L N 2.917 124.171 121.223 0.050 0.000 2.343 597 L HA 0.409 4.749 4.340 0.000 0.000 0.275 597 L C -1.875 174.865 176.870 -0.218 0.000 1.056 597 L CA -1.922 52.869 54.840 -0.081 0.000 0.804 597 L CB 0.825 42.803 42.059 -0.135 0.000 1.203 597 L HN 0.512 nan 8.230 nan 0.000 0.440 598 P HA 0.044 nan 4.420 nan 0.000 0.271 598 P C -1.034 175.904 177.300 -0.603 0.000 1.233 598 P CA -0.383 62.502 63.100 -0.359 0.000 0.789 598 P CB 0.426 31.951 31.700 -0.290 0.000 0.951 599 D N 0.867 121.056 120.400 -0.351 0.000 2.316 599 D HA 0.111 4.752 4.640 0.000 0.000 0.245 599 D C -0.750 175.448 176.300 -0.170 0.000 1.171 599 D CA -0.105 53.723 54.000 -0.287 0.000 0.856 599 D CB 0.015 40.739 40.800 -0.126 0.000 1.090 599 D HN 0.100 nan 8.370 nan 0.000 0.476 600 Y N 1.037 121.326 120.300 -0.017 0.000 2.320 600 Y HA 0.461 5.012 4.550 0.000 0.000 0.324 600 Y C 0.916 176.822 175.900 0.009 0.000 1.190 600 Y CA -1.556 56.542 58.100 -0.004 0.000 1.215 600 Y CB 0.730 39.222 38.460 0.054 0.000 1.221 600 Y HN 0.339 nan 8.280 nan 0.000 0.486 601 A N 1.145 124.058 122.820 0.156 0.000 2.440 601 A HA 0.360 4.680 4.320 0.000 0.000 0.251 601 A C 0.660 178.386 177.584 0.236 0.000 1.089 601 A CA -0.123 51.999 52.037 0.142 0.000 0.779 601 A CB 0.049 19.097 19.000 0.080 0.000 1.022 601 A HN 0.838 nan 8.150 nan 0.000 0.492 602 S N 0.832 116.639 115.700 0.179 0.000 2.517 602 S HA 0.080 4.550 4.470 0.000 0.000 0.214 602 S C 0.527 175.210 174.600 0.138 0.000 0.991 602 S CA 0.202 58.494 58.200 0.152 0.000 0.906 602 S CB 0.094 63.355 63.200 0.101 0.000 0.789 602 S HN 0.759 nan 8.310 nan 0.000 0.513 603 Q N 1.321 121.216 119.800 0.158 0.000 2.377 603 Q HA 0.456 4.796 4.340 0.000 0.000 0.271 603 Q C -2.786 173.310 176.000 0.160 0.000 1.077 603 Q CA -2.453 53.418 55.803 0.112 0.000 0.820 603 Q CB 1.119 29.905 28.738 0.080 0.000 1.347 603 Q HN 0.090 nan 8.270 nan 0.000 0.444 604 P HA 0.039 nan 4.420 nan 0.000 0.271 604 P C 0.112 177.483 177.300 0.119 0.000 1.233 604 P CA -0.008 63.085 63.100 -0.011 0.000 0.789 604 P CB 0.488 32.133 31.700 -0.092 0.000 0.951 605 G N 0.000 108.890 108.800 0.149 0.000 5.446 605 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 605 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 605 G CA 0.000 45.184 45.100 0.141 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925