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 3b82_1_F DATA FIRST_RESID 399 DATA SEQUENCE AFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAR SQDLDAIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPHEE 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 0.000 177.363 177.584 -0.368 0.000 1.274 399 A CA 0.000 51.934 52.037 -0.172 0.000 0.836 399 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 400 F N 1.770 121.673 119.950 -0.078 0.000 2.654 400 F HA 0.257 4.784 4.527 0.000 0.000 0.303 400 F C 1.337 177.118 175.800 -0.031 0.000 1.099 400 F CA 0.211 58.148 58.000 -0.106 0.000 1.270 400 F CB 0.627 39.499 39.000 -0.215 0.000 1.024 400 F HN 0.534 nan 8.300 nan 0.000 0.548 401 L N -0.283 121.030 121.223 0.151 0.000 2.509 401 L HA 0.355 4.695 4.340 -0.000 0.000 0.222 401 L C 1.397 178.433 176.870 0.278 0.000 1.123 401 L CA 0.498 55.489 54.840 0.252 0.000 0.856 401 L CB -0.675 41.494 42.059 0.183 0.000 0.985 401 L HN 0.333 nan 8.230 nan 0.000 0.456 402 G N 0.349 109.223 108.800 0.124 0.000 2.681 402 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 402 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 402 G C -0.952 173.980 174.900 0.053 0.000 1.353 402 G CA -0.654 44.483 45.100 0.061 0.000 0.872 402 G HN 0.123 nan 8.290 nan 0.000 0.557 403 D N 1.126 121.537 120.400 0.019 0.000 2.253 403 D HA 0.663 5.303 4.640 -0.000 0.000 0.249 403 D C 0.903 177.217 176.300 0.023 0.000 1.049 403 D CA 1.487 55.496 54.000 0.015 0.000 0.929 403 D CB 1.160 41.957 40.800 -0.005 0.000 1.176 403 D HN 1.767 nan 8.370 nan 0.000 0.437 404 G N -0.338 108.480 108.800 0.030 0.000 2.302 404 G HA2 0.355 4.315 3.960 -0.000 0.000 0.276 404 G HA3 0.355 4.315 3.960 -0.000 0.000 0.276 404 G C -0.048 174.880 174.900 0.048 0.000 1.316 404 G CA -0.371 44.749 45.100 0.034 0.000 0.988 404 G HN 0.638 nan 8.290 nan 0.000 0.479 405 G N -1.000 107.831 108.800 0.052 0.000 2.588 405 G HA2 0.485 4.445 3.960 -0.000 0.000 0.278 405 G HA3 0.485 4.445 3.960 -0.000 0.000 0.278 405 G C -0.579 174.360 174.900 0.065 0.000 1.307 405 G CA 0.036 45.164 45.100 0.047 0.000 1.016 405 G HN 0.570 nan 8.290 nan 0.000 0.503 406 D N -0.295 120.127 120.400 0.037 0.000 2.417 406 D HA 0.189 4.829 4.640 -0.000 0.000 0.250 406 D C 0.245 176.562 176.300 0.029 0.000 1.166 406 D CA 0.211 54.224 54.000 0.022 0.000 0.881 406 D CB 1.545 42.322 40.800 -0.038 0.000 1.164 406 D HN -0.054 nan 8.370 nan 0.000 0.467 407 V N 2.774 122.737 119.914 0.083 0.000 2.461 407 V HA 0.342 4.462 4.120 -0.000 0.000 0.275 407 V C 0.586 176.611 176.094 -0.116 0.000 1.047 407 V CA -0.154 62.176 62.300 0.050 0.000 0.955 407 V CB 1.072 32.966 31.823 0.119 0.000 0.988 407 V HN 0.690 nan 8.190 nan 0.000 0.471 408 S N 4.620 120.169 115.700 -0.251 0.000 2.661 408 S HA 0.823 5.293 4.470 -0.000 0.000 0.285 408 S C -1.186 173.148 174.600 -0.443 0.000 1.138 408 S CA -0.773 57.226 58.200 -0.334 0.000 0.855 408 S CB 1.792 64.904 63.200 -0.147 0.000 1.136 408 S HN 0.226 nan 8.310 nan 0.000 0.484 409 F N 1.084 121.077 119.950 0.071 0.000 2.443 409 F HA 0.811 5.338 4.527 0.000 0.000 0.335 409 F C 0.702 176.535 175.800 0.056 0.000 1.104 409 F CA -0.332 57.706 58.000 0.063 0.000 1.013 409 F CB 2.080 41.116 39.000 0.059 0.000 1.136 409 F HN 0.746 nan 8.300 nan 0.000 0.470 410 S N -0.078 115.761 115.700 0.232 0.000 2.556 410 S HA 0.330 4.800 4.470 -0.000 0.000 0.271 410 S C 0.663 175.343 174.600 0.133 0.000 1.135 410 S CA -0.131 58.158 58.200 0.149 0.000 0.858 410 S CB 1.249 64.509 63.200 0.100 0.000 1.114 410 S HN 0.793 nan 8.310 nan 0.000 0.468 411 T N 1.858 116.473 114.554 0.102 0.000 2.849 411 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 411 T C 1.428 176.175 174.700 0.078 0.000 1.066 411 T CA 1.072 63.221 62.100 0.082 0.000 1.130 411 T CB -0.376 68.530 68.868 0.063 0.000 0.864 411 T HN 0.652 nan 8.240 nan 0.000 0.481 412 R N 1.312 121.859 120.500 0.078 0.000 2.235 412 R HA 0.440 4.780 4.340 -0.000 0.000 0.213 412 R C 1.286 177.638 176.300 0.087 0.000 1.059 412 R CA 0.499 56.642 56.100 0.072 0.000 0.997 412 R CB -0.149 30.188 30.300 0.061 0.000 0.884 412 R HN 0.639 nan 8.270 nan 0.000 0.462 413 G N -0.903 107.962 108.800 0.109 0.000 2.362 413 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.656 413 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.656 413 G C -0.877 174.110 174.900 0.145 0.000 1.376 413 G CA -1.096 44.083 45.100 0.133 0.000 0.971 413 G HN -0.040 nan 8.290 nan 0.000 0.636 414 T N 2.864 117.524 114.554 0.177 0.000 2.784 414 T HA 0.356 4.706 4.350 -0.000 0.000 0.291 414 T C 0.482 175.249 174.700 0.112 0.000 0.942 414 T CA 0.014 62.191 62.100 0.129 0.000 1.161 414 T CB 0.826 69.781 68.868 0.145 0.000 0.885 414 T HN 0.514 nan 8.240 nan 0.000 0.534 415 Q N 2.952 122.776 119.800 0.039 0.000 2.314 415 Q HA 0.149 4.489 4.340 -0.000 0.000 0.258 415 Q C 0.649 176.709 176.000 0.100 0.000 0.954 415 Q CA -0.183 55.655 55.803 0.058 0.000 0.890 415 Q CB 0.377 29.126 28.738 0.019 0.000 1.210 415 Q HN 0.620 nan 8.270 nan 0.000 0.410 416 N N 1.148 119.918 118.700 0.117 0.000 2.740 416 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 416 N C -1.371 174.295 175.510 0.260 0.000 1.062 416 N CA 0.747 53.879 53.050 0.136 0.000 0.704 416 N CB -0.798 37.752 38.487 0.106 0.000 0.968 416 N HN 0.697 nan 8.380 nan 0.000 0.547 417 W N 1.819 123.126 121.300 0.012 0.000 2.492 417 W HA 0.246 4.906 4.660 -0.000 0.000 0.287 417 W C -0.094 176.446 176.519 0.036 0.000 1.008 417 W CA -0.287 57.074 57.345 0.026 0.000 1.557 417 W CB 0.630 30.109 29.460 0.032 0.000 1.419 417 W HN 0.065 nan 8.180 nan 0.000 0.408 418 T N -0.141 114.244 114.554 -0.282 0.000 2.902 418 T HA 0.120 4.470 4.350 -0.000 0.000 0.280 418 T C 0.751 175.198 174.700 -0.423 0.000 0.992 418 T CA -0.538 61.414 62.100 -0.247 0.000 1.015 418 T CB 2.265 71.040 68.868 -0.156 0.000 1.044 418 T HN 0.168 nan 8.240 nan 0.000 0.520 419 V N 0.910 120.686 119.914 -0.231 0.000 2.490 419 V HA -0.098 4.022 4.120 -0.000 0.000 0.250 419 V C 2.255 178.219 176.094 -0.217 0.000 1.061 419 V CA 2.024 64.204 62.300 -0.200 0.000 1.064 419 V CB -0.985 30.787 31.823 -0.086 0.000 0.670 419 V HN 0.934 nan 8.190 nan 0.000 0.461 420 E N 0.154 120.238 120.200 -0.194 0.000 2.106 420 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 420 E C 2.311 178.783 176.600 -0.214 0.000 0.984 420 E CA 1.403 57.708 56.400 -0.158 0.000 0.806 420 E CB -0.386 29.246 29.700 -0.114 0.000 0.750 420 E HN 0.608 nan 8.360 nan 0.000 0.458 421 R N 0.372 120.668 120.500 -0.340 0.000 2.115 421 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 421 R C 2.102 178.077 176.300 -0.542 0.000 1.111 421 R CA 0.733 56.580 56.100 -0.422 0.000 0.976 421 R CB -0.189 29.801 30.300 -0.518 0.000 0.870 421 R HN 0.232 nan 8.270 nan 0.000 0.445 422 L N 0.948 121.756 121.223 -0.692 0.000 2.093 422 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 422 L C 1.779 178.608 176.870 -0.067 0.000 1.085 422 L CA 1.602 56.211 54.840 -0.385 0.000 0.755 422 L CB -0.270 41.660 42.059 -0.215 0.000 0.904 422 L HN 0.223 nan 8.230 nan 0.000 0.435 423 L N -0.751 120.419 121.223 -0.089 0.000 2.141 423 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 423 L C 2.647 179.537 176.870 0.034 0.000 1.094 423 L CA 1.507 56.353 54.840 0.010 0.000 0.763 423 L CB -0.611 41.435 42.059 -0.023 0.000 0.908 423 L HN 0.515 nan 8.230 nan 0.000 0.437 424 Q N 0.335 120.117 119.800 -0.031 0.000 2.049 424 Q HA -0.183 4.157 4.340 -0.000 0.000 0.198 424 Q C 2.339 178.344 176.000 0.007 0.000 0.971 424 Q CA 1.616 57.407 55.803 -0.021 0.000 0.833 424 Q CB -0.024 28.684 28.738 -0.051 0.000 0.896 424 Q HN 0.474 nan 8.270 nan 0.000 0.434 425 A N 0.075 122.912 122.820 0.029 0.000 1.933 425 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 425 A C 1.802 179.418 177.584 0.054 0.000 1.175 425 A CA 1.875 53.965 52.037 0.088 0.000 0.628 425 A CB -0.947 18.202 19.000 0.247 0.000 0.814 425 A HN 0.678 nan 8.150 nan 0.000 0.444 426 H N -0.464 118.608 119.070 0.003 0.000 2.326 426 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 426 H C 2.215 177.548 175.328 0.009 0.000 1.081 426 H CA 1.961 58.006 56.048 -0.004 0.000 1.334 426 H CB -0.190 29.622 29.762 0.083 0.000 1.385 426 H HN 0.418 nan 8.280 nan 0.000 0.504 427 R N 0.197 120.651 120.500 -0.077 0.000 2.073 427 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 427 R C 2.320 178.561 176.300 -0.098 0.000 1.134 427 R CA 1.988 58.020 56.100 -0.114 0.000 0.952 427 R CB -0.084 30.208 30.300 -0.015 0.000 0.850 427 R HN 0.538 nan 8.270 nan 0.000 0.433 428 Q N 0.146 119.914 119.800 -0.055 0.000 2.226 428 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 428 Q C 2.223 178.224 176.000 0.002 0.000 0.975 428 Q CA 1.254 57.040 55.803 -0.029 0.000 0.866 428 Q CB -0.021 28.698 28.738 -0.032 0.000 0.915 428 Q HN 0.404 nan 8.270 nan 0.000 0.440 429 L N 0.454 121.647 121.223 -0.050 0.000 2.027 429 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 429 L C 2.229 179.146 176.870 0.080 0.000 1.074 429 L CA 1.191 56.013 54.840 -0.031 0.000 0.745 429 L CB -0.200 41.635 42.059 -0.372 0.000 0.898 429 L HN 0.236 nan 8.230 nan 0.000 0.433 430 E N -0.091 120.079 120.200 -0.050 0.000 2.110 430 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 430 E C 1.929 178.547 176.600 0.030 0.000 0.988 430 E CA 1.097 57.493 56.400 -0.005 0.000 0.804 430 E CB -0.047 29.591 29.700 -0.103 0.000 0.745 430 E HN 0.535 nan 8.360 nan 0.000 0.458 431 E N 0.340 120.549 120.200 0.014 0.000 2.333 431 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 431 E C 1.482 178.117 176.600 0.059 0.000 1.007 431 E CA 0.596 57.010 56.400 0.024 0.000 0.845 431 E CB 0.035 29.739 29.700 0.007 0.000 0.766 431 E HN 0.113 nan 8.360 nan 0.000 0.507 432 R N -0.801 119.775 120.500 0.126 0.000 2.432 432 R HA 0.153 4.493 4.340 -0.000 0.000 0.260 432 R C 0.646 177.037 176.300 0.152 0.000 0.935 432 R CA 0.419 56.631 56.100 0.186 0.000 1.080 432 R CB 1.103 31.596 30.300 0.322 0.000 1.155 432 R HN 0.152 nan 8.270 nan 0.000 0.531 433 G N 0.570 109.422 108.800 0.086 0.000 2.140 433 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.211 433 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.211 433 G C -0.489 174.324 174.900 -0.146 0.000 1.013 433 G CA -0.364 44.710 45.100 -0.043 0.000 0.705 433 G HN 0.239 nan 8.290 nan 0.000 0.508 434 Y N -1.511 118.813 120.300 0.041 0.000 2.496 434 Y HA 0.720 5.270 4.550 -0.000 0.000 0.331 434 Y C 0.401 176.382 175.900 0.134 0.000 1.140 434 Y CA -0.790 57.354 58.100 0.073 0.000 1.166 434 Y CB 2.378 40.865 38.460 0.046 0.000 1.249 434 Y HN 0.322 nan 8.280 nan 0.000 0.479 435 V N 3.822 123.944 119.914 0.348 0.000 2.760 435 V HA 0.420 4.540 4.120 -0.000 0.000 0.309 435 V C -1.362 174.875 176.094 0.238 0.000 1.077 435 V CA -1.087 61.373 62.300 0.267 0.000 0.910 435 V CB 1.445 33.304 31.823 0.060 0.000 1.008 435 V HN 0.600 nan 8.190 nan 0.000 0.424 436 F N 6.513 126.464 119.950 0.001 0.000 2.495 436 F HA 0.452 4.979 4.527 0.000 0.000 0.365 436 F C 0.803 176.437 175.800 -0.276 0.000 1.090 436 F CA 0.836 58.553 58.000 -0.472 0.000 1.235 436 F CB 1.523 40.282 39.000 -0.400 0.000 1.119 436 F HN 0.392 nan 8.300 nan 0.000 0.562 437 V N 2.419 121.662 119.914 -1.118 0.000 3.451 437 V HA 0.738 4.858 4.120 -0.000 0.000 0.288 437 V C 0.536 176.136 176.094 -0.823 0.000 1.502 437 V CA 0.328 62.195 62.300 -0.721 0.000 1.026 437 V CB -0.290 31.366 31.823 -0.277 0.000 0.840 437 V HN 1.316 nan 8.190 nan 0.000 0.437 438 G N -0.615 107.275 108.800 -1.517 0.000 2.369 438 G HA2 0.305 4.265 3.960 -0.000 0.000 0.293 438 G HA3 0.305 4.265 3.960 -0.000 0.000 0.293 438 G C -1.873 172.784 174.900 -0.404 0.000 1.301 438 G CA -0.680 43.955 45.100 -0.775 0.000 0.913 438 G HN 0.119 nan 8.290 nan 0.000 0.540 439 Y N -0.296 120.055 120.300 0.085 0.000 2.457 439 Y HA 0.726 5.276 4.550 -0.000 0.000 0.333 439 Y C 0.351 176.348 175.900 0.162 0.000 1.119 439 Y CA -0.287 57.925 58.100 0.188 0.000 1.143 439 Y CB 2.247 40.827 38.460 0.201 0.000 1.230 439 Y HN 0.800 nan 8.280 nan 0.000 0.469 440 H N 0.369 119.584 119.070 0.241 0.000 2.823 440 H HA 0.555 5.111 4.556 -0.000 0.000 0.332 440 H C -0.438 174.948 175.328 0.097 0.000 0.980 440 H CA -0.655 55.453 56.048 0.099 0.000 1.286 440 H CB 0.968 30.782 29.762 0.086 0.000 1.541 440 H HN 0.850 nan 8.280 nan 0.000 0.521 441 G N 2.965 111.593 108.800 -0.287 0.000 2.356 441 G HA2 0.493 4.453 3.960 -0.000 0.000 0.298 441 G HA3 0.493 4.453 3.960 -0.000 0.000 0.298 441 G C -0.726 174.003 174.900 -0.285 0.000 1.145 441 G CA -0.041 44.958 45.100 -0.169 0.000 0.850 441 G HN 0.688 nan 8.290 nan 0.000 0.487 442 T N -0.002 114.482 114.554 -0.116 0.000 2.677 442 T HA 0.525 4.875 4.350 -0.000 0.000 0.305 442 T C -1.057 173.626 174.700 -0.029 0.000 1.569 442 T CA -0.682 61.387 62.100 -0.053 0.000 0.984 442 T CB 0.430 69.262 68.868 -0.060 0.000 1.629 442 T HN 0.754 nan 8.240 nan 0.000 0.494 443 F N 1.456 121.385 119.950 -0.035 0.000 2.378 443 F HA 0.593 5.120 4.527 -0.000 0.000 0.319 443 F C 1.611 177.372 175.800 -0.066 0.000 1.155 443 F CA -1.106 56.868 58.000 -0.042 0.000 1.157 443 F CB -0.208 38.783 39.000 -0.015 0.000 1.252 443 F HN 0.491 nan 8.300 nan 0.000 0.550 444 L N -0.158 121.119 121.223 0.090 0.000 1.990 444 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 444 L C 2.330 179.158 176.870 -0.071 0.000 1.072 444 L CA 1.962 56.800 54.840 -0.003 0.000 0.755 444 L CB -0.699 41.442 42.059 0.136 0.000 0.889 444 L HN 0.698 nan 8.230 nan 0.000 0.432 445 E N 0.229 120.465 120.200 0.059 0.000 2.077 445 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 445 E C 2.233 178.714 176.600 -0.199 0.000 0.989 445 E CA 1.373 57.797 56.400 0.040 0.000 0.800 445 E CB -0.376 29.470 29.700 0.242 0.000 0.746 445 E HN 0.474 nan 8.360 nan 0.000 0.452 446 A N 0.964 123.354 122.820 -0.716 0.000 1.902 446 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 446 A C 2.369 179.722 177.584 -0.385 0.000 1.181 446 A CA 1.912 53.532 52.037 -0.695 0.000 0.623 446 A CB -0.855 17.395 19.000 -1.249 0.000 0.818 446 A HN 0.293 nan 8.150 nan 0.000 0.443 447 A N -0.815 121.711 122.820 -0.489 0.000 1.902 447 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 447 A C 2.155 179.550 177.584 -0.315 0.000 1.181 447 A CA 2.118 53.772 52.037 -0.638 0.000 0.623 447 A CB -0.511 17.644 19.000 -1.409 0.000 0.818 447 A HN 0.572 nan 8.150 nan 0.000 0.443 448 Q N 0.217 120.007 119.800 -0.017 0.000 2.084 448 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 448 Q C 2.240 178.414 176.000 0.290 0.000 0.978 448 Q CA 2.427 58.483 55.803 0.423 0.000 0.844 448 Q CB -0.610 28.323 28.738 0.325 0.000 0.898 448 Q HN 0.542 nan 8.270 nan 0.000 0.426 449 S N -0.841 114.919 115.700 0.100 0.000 2.356 449 S HA -0.097 4.373 4.470 -0.000 0.000 0.223 449 S C 1.895 176.520 174.600 0.042 0.000 1.032 449 S CA 1.329 59.571 58.200 0.070 0.000 1.005 449 S CB -0.386 62.824 63.200 0.015 0.000 0.867 449 S HN 0.498 nan 8.310 nan 0.000 0.449 450 I N 0.810 121.370 120.570 -0.016 0.000 2.142 450 I HA -0.125 4.045 4.170 -0.000 0.000 0.240 450 I C 2.345 178.417 176.117 -0.075 0.000 1.078 450 I CA 1.114 62.377 61.300 -0.062 0.000 1.343 450 I CB -0.373 37.577 38.000 -0.084 0.000 1.046 450 I HN 0.212 nan 8.210 nan 0.000 0.405 451 V N -0.090 119.788 119.914 -0.061 0.000 2.323 451 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 451 V C 0.856 176.732 176.094 -0.363 0.000 1.041 451 V CA 1.504 63.664 62.300 -0.233 0.000 1.025 451 V CB -0.417 31.243 31.823 -0.272 0.000 0.656 451 V HN 0.233 nan 8.190 nan 0.000 0.451 452 F N 0.322 120.311 119.950 0.064 0.000 2.753 452 F HA 0.626 5.153 4.527 -0.000 0.000 0.314 452 F C 1.029 176.846 175.800 0.028 0.000 1.215 452 F CA 0.549 58.576 58.000 0.045 0.000 1.243 452 F CB 0.615 39.645 39.000 0.051 0.000 1.400 452 F HN 0.108 nan 8.300 nan 0.000 0.548 453 G N -0.988 107.873 108.800 0.103 0.000 3.990 453 G HA2 0.356 4.316 3.960 -0.000 0.000 0.213 453 G HA3 0.356 4.316 3.960 -0.000 0.000 0.213 453 G C 0.324 175.228 174.900 0.007 0.000 0.849 453 G CA 0.172 45.312 45.100 0.065 0.000 0.857 453 G HN 0.859 nan 8.290 nan 0.000 0.484 454 G N -0.879 107.901 108.800 -0.033 0.000 2.692 454 G HA2 0.216 4.176 3.960 -0.000 0.000 0.686 454 G HA3 0.216 4.176 3.960 -0.000 0.000 0.686 454 G C -0.282 174.555 174.900 -0.105 0.000 1.243 454 G CA -0.301 44.752 45.100 -0.079 0.000 0.782 454 G HN 1.225 nan 8.290 nan 0.000 0.625 455 V N 3.260 123.065 119.914 -0.181 0.000 2.479 455 V HA 0.476 4.596 4.120 -0.000 0.000 0.281 455 V C 1.019 177.051 176.094 -0.103 0.000 1.031 455 V CA 0.430 62.588 62.300 -0.237 0.000 1.038 455 V CB 0.378 31.858 31.823 -0.572 0.000 0.981 455 V HN 0.853 nan 8.190 nan 0.000 0.478 456 R N 4.280 124.745 120.500 -0.059 0.000 2.744 456 R HA 0.813 5.153 4.340 -0.000 0.000 0.279 456 R C -0.520 175.588 176.300 -0.320 0.000 0.977 456 R CA -0.831 55.203 56.100 -0.108 0.000 0.906 456 R CB 1.700 31.938 30.300 -0.102 0.000 1.197 456 R HN 0.594 nan 8.270 nan 0.000 0.463 457 A N 2.783 125.247 122.820 -0.594 0.000 2.498 457 A HA 0.340 4.660 4.320 -0.000 0.000 0.239 457 A C 0.231 177.296 177.584 -0.865 0.000 1.068 457 A CA -0.126 51.047 52.037 -1.441 0.000 0.766 457 A CB 0.244 18.515 19.000 -1.215 0.000 1.003 457 A HN 0.918 nan 8.150 nan 0.000 0.497 458 R N 0.540 120.523 120.500 -0.861 0.000 2.781 458 R HA 0.628 4.968 4.340 -0.000 0.000 0.268 458 R C -0.892 175.331 176.300 -0.128 0.000 1.047 458 R CA -0.775 55.140 56.100 -0.308 0.000 0.925 458 R CB 0.636 30.866 30.300 -0.118 0.000 1.246 458 R HN 0.452 nan 8.270 nan 0.000 0.456 459 S N 0.564 116.255 115.700 -0.015 0.000 2.565 459 S HA 0.209 4.678 4.470 -0.000 0.000 0.276 459 S C -0.706 173.972 174.600 0.131 0.000 1.326 459 S CA -0.479 57.755 58.200 0.057 0.000 1.045 459 S CB 0.750 63.973 63.200 0.038 0.000 0.918 459 S HN 0.382 nan 8.310 nan 0.000 0.505 460 Q N 1.177 121.075 119.800 0.163 0.000 2.315 460 Q HA 0.258 4.598 4.340 -0.000 0.000 0.273 460 Q C -1.569 174.502 176.000 0.119 0.000 1.053 460 Q CA -0.904 54.998 55.803 0.165 0.000 0.817 460 Q CB 1.510 30.396 28.738 0.248 0.000 1.326 460 Q HN 0.670 nan 8.270 nan 0.000 0.423 461 D N 3.568 124.014 120.400 0.078 0.000 2.455 461 D HA 0.298 4.938 4.640 -0.000 0.000 0.234 461 D C -0.417 175.917 176.300 0.057 0.000 1.224 461 D CA -0.094 53.941 54.000 0.059 0.000 0.999 461 D CB -0.158 40.664 40.800 0.037 0.000 1.072 461 D HN 0.323 nan 8.370 nan 0.000 0.514 462 L N -1.811 119.467 121.223 0.091 0.000 2.999 462 L HA 0.454 4.794 4.340 -0.000 0.000 0.274 462 L C -0.737 176.226 176.870 0.155 0.000 1.044 462 L CA -1.231 53.675 54.840 0.111 0.000 0.943 462 L CB 0.236 42.366 42.059 0.118 0.000 1.522 462 L HN -0.162 nan 8.230 nan 0.000 0.400 463 D N 0.766 121.288 120.400 0.204 0.000 2.434 463 D HA 0.362 5.002 4.640 -0.000 0.000 0.252 463 D C 1.288 177.706 176.300 0.197 0.000 1.185 463 D CA 0.970 55.095 54.000 0.207 0.000 0.886 463 D CB 1.928 42.900 40.800 0.287 0.000 1.148 463 D HN 0.894 nan 8.370 nan 0.000 0.483 464 A N 4.692 127.584 122.820 0.120 0.000 1.997 464 A HA -0.234 4.086 4.320 -0.000 0.000 0.221 464 A C 2.261 179.883 177.584 0.063 0.000 1.172 464 A CA 1.827 53.927 52.037 0.104 0.000 0.645 464 A CB -0.849 18.191 19.000 0.066 0.000 0.813 464 A HN 0.827 nan 8.150 nan 0.000 0.454 465 I N -5.374 115.171 120.570 -0.041 0.000 2.700 465 I HA -0.141 4.029 4.170 -0.000 0.000 0.261 465 I C 1.806 177.725 176.117 -0.331 0.000 1.219 465 I CA 1.096 62.252 61.300 -0.239 0.000 1.463 465 I CB -0.377 37.369 38.000 -0.423 0.000 1.092 465 I HN 0.435 nan 8.210 nan 0.000 0.452 466 W N 2.608 123.942 121.300 0.056 0.000 3.220 466 W HA 0.261 4.921 4.660 -0.000 0.000 0.328 466 W C 1.231 177.806 176.519 0.094 0.000 1.205 466 W CA -0.913 56.469 57.345 0.062 0.000 1.773 466 W CB 0.232 29.754 29.460 0.102 0.000 1.086 466 W HN 0.027 nan 8.180 nan 0.000 0.622 467 R N 1.360 122.029 120.500 0.282 0.000 2.698 467 R HA 0.491 4.831 4.340 -0.000 0.000 0.266 467 R C 0.325 176.631 176.300 0.011 0.000 1.026 467 R CA 1.212 57.496 56.100 0.306 0.000 1.102 467 R CB 0.382 30.927 30.300 0.408 0.000 0.978 467 R HN 0.052 nan 8.270 nan 0.000 0.436 468 G N 1.486 110.100 108.800 -0.311 0.000 2.359 468 G HA2 0.136 4.096 3.960 -0.000 0.000 0.293 468 G HA3 0.136 4.096 3.960 -0.000 0.000 0.293 468 G C -1.978 172.186 174.900 -1.227 0.000 1.300 468 G CA -0.810 43.540 45.100 -1.249 0.000 0.888 468 G HN 0.515 nan 8.290 nan 0.000 0.541 469 F N 1.201 120.341 119.950 -1.350 0.000 2.411 469 F HA 0.729 5.256 4.527 -0.000 0.000 0.355 469 F C -0.474 175.060 175.800 -0.444 0.000 1.117 469 F CA -0.871 56.674 58.000 -0.758 0.000 1.139 469 F CB 0.602 39.256 39.000 -0.576 0.000 1.120 469 F HN 0.370 nan 8.300 nan 0.000 0.493 470 Y N 7.236 127.140 120.300 -0.661 0.000 2.320 470 Y HA 0.543 5.093 4.550 -0.000 0.000 0.334 470 Y C 0.362 176.036 175.900 -0.378 0.000 1.055 470 Y CA -0.627 57.218 58.100 -0.425 0.000 1.143 470 Y CB 1.002 39.240 38.460 -0.369 0.000 1.193 470 Y HN 0.516 nan 8.280 nan 0.000 0.477 471 I N -0.137 120.385 120.570 -0.080 0.000 3.191 471 I HA 1.036 5.206 4.170 -0.000 0.000 0.313 471 I C -1.536 174.597 176.117 0.027 0.000 1.193 471 I CA -1.381 59.922 61.300 0.004 0.000 0.968 471 I CB 2.401 40.434 38.000 0.056 0.000 1.262 471 I HN 0.536 nan 8.210 nan 0.000 0.456 472 A N 1.373 124.243 122.820 0.084 0.000 2.393 472 A HA 0.693 5.013 4.320 -0.000 0.000 0.306 472 A C 0.507 178.195 177.584 0.173 0.000 1.050 472 A CA -0.097 52.005 52.037 0.108 0.000 0.724 472 A CB 1.377 20.437 19.000 0.101 0.000 1.248 472 A HN 1.101 nan 8.150 nan 0.000 0.424 473 G N 0.341 109.230 108.800 0.149 0.000 2.408 473 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.217 473 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.217 473 G C 0.344 175.422 174.900 0.296 0.000 1.150 473 G CA 1.131 46.340 45.100 0.181 0.000 0.776 473 G HN 0.716 nan 8.290 nan 0.000 0.542 474 D N 0.392 120.916 120.400 0.206 0.000 2.313 474 D HA 0.231 4.871 4.640 -0.000 0.000 0.239 474 D C -0.997 175.361 176.300 0.097 0.000 1.142 474 D CA -2.539 51.550 54.000 0.148 0.000 0.847 474 D CB 1.951 42.799 40.800 0.081 0.000 1.082 474 D HN 0.013 nan 8.370 nan 0.000 0.480 475 P HA -0.171 nan 4.420 nan 0.000 0.218 475 P C 1.020 178.246 177.300 -0.123 0.000 1.148 475 P CA 0.890 63.764 63.100 -0.376 0.000 0.822 475 P CB 0.198 31.394 31.700 -0.841 0.000 0.784 476 A N -0.149 122.616 122.820 -0.092 0.000 1.978 476 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 476 A C 2.199 179.789 177.584 0.010 0.000 1.170 476 A CA 1.491 53.489 52.037 -0.065 0.000 0.636 476 A CB -1.495 17.456 19.000 -0.082 0.000 0.810 476 A HN 0.193 nan 8.150 nan 0.000 0.448 477 L N -0.480 120.753 121.223 0.016 0.000 2.044 477 L HA 0.085 4.425 4.340 -0.000 0.000 0.205 477 L C 2.589 179.520 176.870 0.102 0.000 1.075 477 L CA 2.157 57.005 54.840 0.012 0.000 0.747 477 L CB -0.841 41.211 42.059 -0.012 0.000 0.903 477 L HN 0.289 nan 8.230 nan 0.000 0.435 478 A N -1.712 121.191 122.820 0.138 0.000 2.015 478 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 478 A C 2.258 179.932 177.584 0.151 0.000 1.163 478 A CA 1.348 53.498 52.037 0.188 0.000 0.646 478 A CB -1.154 17.933 19.000 0.144 0.000 0.806 478 A HN 0.639 nan 8.150 nan 0.000 0.448 479 Y N 0.843 121.125 120.300 -0.030 0.000 2.256 479 Y HA -0.115 4.434 4.550 -0.000 0.000 0.288 479 Y C 2.297 178.133 175.900 -0.106 0.000 1.155 479 Y CA 1.263 59.325 58.100 -0.063 0.000 1.203 479 Y CB -0.384 38.025 38.460 -0.086 0.000 0.980 479 Y HN 0.281 nan 8.280 nan 0.000 0.530 480 G N -1.673 107.059 108.800 -0.113 0.000 2.509 480 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 480 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 480 G C 0.736 175.330 174.900 -0.511 0.000 1.124 480 G CA 0.710 45.595 45.100 -0.359 0.000 0.776 480 G HN 0.544 nan 8.290 nan 0.000 0.547 481 Y N 0.049 120.260 120.300 -0.148 0.000 2.458 481 Y HA 0.519 5.069 4.550 -0.000 0.000 0.256 481 Y C 1.770 177.576 175.900 -0.156 0.000 1.159 481 Y CA -0.516 57.493 58.100 -0.151 0.000 1.261 481 Y CB 0.388 38.733 38.460 -0.192 0.000 1.119 481 Y HN 0.156 nan 8.280 nan 0.000 0.524 482 A N 1.943 124.692 122.820 -0.118 0.000 3.091 482 A HA 0.466 4.786 4.320 -0.000 0.000 0.264 482 A C 0.106 177.608 177.584 -0.138 0.000 1.673 482 A CA -0.084 51.864 52.037 -0.149 0.000 1.362 482 A CB -1.056 17.787 19.000 -0.261 0.000 1.137 482 A HN 0.541 nan 8.150 nan 0.000 0.617 483 Q N -0.631 119.155 119.800 -0.023 0.000 2.829 483 Q HA 0.288 4.628 4.340 -0.000 0.000 0.296 483 Q C -1.885 174.151 176.000 0.060 0.000 0.893 483 Q CA -1.121 54.679 55.803 -0.006 0.000 0.772 483 Q CB 0.373 29.067 28.738 -0.073 0.000 1.489 483 Q HN 0.165 nan 8.270 nan 0.000 0.420 484 D N 1.023 121.432 120.400 0.016 0.000 2.400 484 D HA 0.028 4.668 4.640 -0.000 0.000 0.238 484 D C 0.348 176.594 176.300 -0.090 0.000 1.157 484 D CA 0.190 54.145 54.000 -0.075 0.000 0.889 484 D CB 0.829 41.578 40.800 -0.086 0.000 1.199 484 D HN 0.448 nan 8.370 nan 0.000 0.436 485 Q N 0.362 120.067 119.800 -0.158 0.000 2.317 485 Q HA 0.107 4.447 4.340 -0.000 0.000 0.220 485 Q C -0.293 175.645 176.000 -0.104 0.000 0.873 485 Q CA 0.376 56.117 55.803 -0.102 0.000 0.936 485 Q CB 1.084 29.774 28.738 -0.081 0.000 1.105 485 Q HN 0.448 nan 8.270 nan 0.000 0.520 486 E N 1.455 121.571 120.200 -0.139 0.000 2.248 486 E HA 0.368 4.718 4.350 -0.000 0.000 0.267 486 E C -2.480 174.066 176.600 -0.089 0.000 0.877 486 E CA -2.174 54.163 56.400 -0.105 0.000 0.759 486 E CB 2.104 31.735 29.700 -0.116 0.000 1.182 486 E HN -0.081 nan 8.360 nan 0.000 0.418 487 P HA -0.033 nan 4.420 nan 0.000 0.265 487 P C -0.045 177.229 177.300 -0.044 0.000 1.187 487 P CA 0.132 63.206 63.100 -0.044 0.000 0.766 487 P CB 0.860 32.540 31.700 -0.033 0.000 0.820 488 D N 1.545 121.925 120.400 -0.033 0.000 2.356 488 D HA 0.196 4.836 4.640 -0.000 0.000 0.258 488 D C 1.459 177.749 176.300 -0.017 0.000 1.279 488 D CA -0.063 53.923 54.000 -0.025 0.000 1.016 488 D CB 0.250 41.043 40.800 -0.012 0.000 1.107 488 D HN 0.276 nan 8.370 nan 0.000 0.544 489 A N -0.134 122.681 122.820 -0.009 0.000 2.172 489 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 489 A C 1.420 179.001 177.584 -0.004 0.000 1.154 489 A CA 1.108 53.141 52.037 -0.006 0.000 0.701 489 A CB -0.310 18.690 19.000 0.000 0.000 0.789 489 A HN 0.493 nan 8.150 nan 0.000 0.465 490 R N -1.810 118.688 120.500 -0.004 0.000 2.596 490 R HA 0.351 4.691 4.340 -0.000 0.000 0.369 490 R C 0.985 177.282 176.300 -0.005 0.000 1.042 490 R CA 0.348 56.447 56.100 -0.002 0.000 1.120 490 R CB 0.186 30.487 30.300 0.001 0.000 1.353 490 R HN 0.493 nan 8.270 nan 0.000 0.564 491 G N 1.890 110.685 108.800 -0.009 0.000 2.162 491 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 491 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 491 G C 0.184 175.077 174.900 -0.013 0.000 0.976 491 G CA 0.012 45.105 45.100 -0.012 0.000 0.655 491 G HN 0.282 nan 8.290 nan 0.000 0.533 492 R N -0.396 120.098 120.500 -0.011 0.000 2.679 492 R HA 0.493 4.833 4.340 -0.000 0.000 0.269 492 R C 0.207 176.498 176.300 -0.016 0.000 1.076 492 R CA -0.090 56.005 56.100 -0.009 0.000 1.160 492 R CB 0.441 30.740 30.300 -0.001 0.000 1.054 492 R HN 0.149 nan 8.270 nan 0.000 0.507 493 I N 3.484 124.045 120.570 -0.015 0.000 2.495 493 I HA 0.247 4.417 4.170 -0.000 0.000 0.277 493 I C -0.053 176.057 176.117 -0.011 0.000 1.045 493 I CA -0.499 60.788 61.300 -0.021 0.000 1.135 493 I CB 1.306 39.290 38.000 -0.028 0.000 1.241 493 I HN 0.490 nan 8.210 nan 0.000 0.469 494 R N 4.455 124.954 120.500 -0.001 0.000 2.490 494 R HA 0.222 4.562 4.340 -0.000 0.000 0.280 494 R C 0.493 176.798 176.300 0.010 0.000 1.077 494 R CA -0.606 55.503 56.100 0.015 0.000 1.065 494 R CB 0.692 31.014 30.300 0.037 0.000 1.003 494 R HN 0.554 nan 8.270 nan 0.000 0.470 495 N N 1.041 119.744 118.700 0.005 0.000 2.416 495 N HA -0.008 4.732 4.740 -0.000 0.000 0.246 495 N C 0.149 175.661 175.510 0.003 0.000 1.260 495 N CA 0.074 53.111 53.050 -0.021 0.000 0.897 495 N CB 0.686 39.164 38.487 -0.015 0.000 1.110 495 N HN 0.628 nan 8.380 nan 0.000 0.439 496 G N -0.497 108.283 108.800 -0.034 0.000 3.271 496 G HA2 0.665 4.625 3.960 -0.000 0.000 0.174 496 G HA3 0.665 4.625 3.960 -0.000 0.000 0.174 496 G C -1.178 173.707 174.900 -0.024 0.000 1.385 496 G CA -0.008 45.086 45.100 -0.010 0.000 0.979 496 G HN 0.923 nan 8.290 nan 0.000 0.610 497 A N -1.335 121.448 122.820 -0.062 0.000 2.566 497 A HA 0.628 4.948 4.320 -0.000 0.000 0.297 497 A C -1.249 176.333 177.584 -0.003 0.000 1.059 497 A CA -0.517 51.511 52.037 -0.015 0.000 0.691 497 A CB 0.998 19.982 19.000 -0.027 0.000 1.282 497 A HN 0.529 nan 8.150 nan 0.000 0.401 498 L N 1.996 123.274 121.223 0.093 0.000 2.305 498 L HA 0.428 4.768 4.340 -0.000 0.000 0.281 498 L C -1.002 176.008 176.870 0.233 0.000 1.085 498 L CA -0.630 54.313 54.840 0.173 0.000 0.813 498 L CB 1.051 43.239 42.059 0.215 0.000 1.157 498 L HN 0.591 nan 8.230 nan 0.000 0.436 499 L N 4.380 125.764 121.223 0.270 0.000 2.334 499 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 499 L C -0.038 177.023 176.870 0.318 0.000 1.013 499 L CA -0.334 54.656 54.840 0.250 0.000 0.816 499 L CB 1.790 43.962 42.059 0.188 0.000 1.278 499 L HN 0.441 nan 8.230 nan 0.000 0.431 500 R N 1.392 122.047 120.500 0.260 0.000 2.265 500 R HA 0.644 4.984 4.340 -0.000 0.000 0.319 500 R C -1.116 175.306 176.300 0.203 0.000 1.006 500 R CA -0.710 55.522 56.100 0.220 0.000 0.880 500 R CB 1.562 32.032 30.300 0.283 0.000 1.077 500 R HN 0.296 nan 8.270 nan 0.000 0.454 501 V N 4.545 124.470 119.914 0.018 0.000 2.427 501 V HA 0.334 4.454 4.120 -0.000 0.000 0.286 501 V C -0.849 175.129 176.094 -0.194 0.000 1.034 501 V CA -0.599 61.696 62.300 -0.008 0.000 0.893 501 V CB 0.873 32.710 31.823 0.024 0.000 0.982 501 V HN 0.586 nan 8.190 nan 0.000 0.452 502 Y N 3.159 123.468 120.300 0.015 0.000 2.446 502 Y HA 0.714 5.264 4.550 0.000 0.000 0.345 502 Y C 0.125 176.082 175.900 0.095 0.000 0.984 502 Y CA -0.899 57.237 58.100 0.060 0.000 1.058 502 Y CB 2.249 40.734 38.460 0.042 0.000 1.220 502 Y HN 0.536 nan 8.280 nan 0.000 0.455 503 V N -0.017 120.066 119.914 0.280 0.000 2.960 503 V HA 0.774 4.894 4.120 -0.000 0.000 0.315 503 V C -3.005 173.212 176.094 0.205 0.000 1.087 503 V CA -3.480 58.970 62.300 0.250 0.000 0.982 503 V CB 1.976 33.924 31.823 0.208 0.000 1.039 503 V HN 0.467 nan 8.190 nan 0.000 0.437 504 P HA 0.338 nan 4.420 nan 0.000 0.271 504 P C 0.460 177.672 177.300 -0.146 0.000 1.216 504 P CA -0.121 62.764 63.100 -0.357 0.000 0.776 504 P CB 0.477 31.982 31.700 -0.325 0.000 0.881 505 R N 1.509 121.913 120.500 -0.160 0.000 2.159 505 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 505 R C 1.932 178.196 176.300 -0.060 0.000 1.131 505 R CA 1.903 57.951 56.100 -0.087 0.000 0.982 505 R CB -0.713 29.544 30.300 -0.071 0.000 0.868 505 R HN 0.601 nan 8.270 nan 0.000 0.453 506 S N 0.285 115.942 115.700 -0.071 0.000 2.469 506 S HA -0.115 4.354 4.470 -0.000 0.000 0.238 506 S C 1.854 176.460 174.600 0.009 0.000 0.998 506 S CA 1.272 59.451 58.200 -0.035 0.000 0.957 506 S CB -0.094 63.077 63.200 -0.048 0.000 0.764 506 S HN 0.358 nan 8.310 nan 0.000 0.514 507 S N 0.850 116.576 115.700 0.044 0.000 2.548 507 S HA 0.295 4.765 4.470 -0.000 0.000 0.215 507 S C 1.557 176.313 174.600 0.259 0.000 0.976 507 S CA -0.269 58.013 58.200 0.136 0.000 0.908 507 S CB -0.648 62.663 63.200 0.185 0.000 0.781 507 S HN 0.468 nan 8.310 nan 0.000 0.519 508 L N 1.333 122.633 121.223 0.128 0.000 2.081 508 L HA -0.015 4.325 4.340 -0.000 0.000 0.212 508 L C -0.778 176.171 176.870 0.132 0.000 1.080 508 L CA 1.257 56.144 54.840 0.078 0.000 0.754 508 L CB -1.640 40.375 42.059 -0.072 0.000 0.893 508 L HN 0.278 nan 8.230 nan 0.000 0.433 509 P HA -0.130 nan 4.420 nan 0.000 0.223 509 P C 1.243 178.492 177.300 -0.086 0.000 1.144 509 P CA 1.431 64.526 63.100 -0.009 0.000 0.783 509 P CB -0.130 31.581 31.700 0.019 0.000 0.771 510 G N -2.447 106.357 108.800 0.007 0.000 3.042 510 G HA2 0.035 3.995 3.960 -0.000 0.000 0.212 510 G HA3 0.035 3.995 3.960 -0.000 0.000 0.212 510 G C -0.049 174.690 174.900 -0.270 0.000 1.166 510 G CA -0.131 44.936 45.100 -0.055 0.000 0.767 510 G HN 0.124 nan 8.290 nan 0.000 0.546 511 F N 0.772 120.474 119.950 -0.414 0.000 2.420 511 F HA 0.591 5.118 4.527 -0.000 0.000 0.352 511 F C -0.135 175.307 175.800 -0.596 0.000 1.108 511 F CA -0.850 56.904 58.000 -0.409 0.000 1.162 511 F CB 0.846 39.673 39.000 -0.289 0.000 1.118 511 F HN -0.013 nan 8.300 nan 0.000 0.510 512 Y N 1.560 121.832 120.300 -0.047 0.000 2.633 512 Y HA 0.760 5.310 4.550 0.000 0.000 0.339 512 Y C -0.400 175.492 175.900 -0.014 0.000 1.045 512 Y CA -1.486 56.620 58.100 0.010 0.000 1.098 512 Y CB 1.955 40.404 38.460 -0.019 0.000 1.296 512 Y HN 0.453 nan 8.280 nan 0.000 0.494 513 R N -0.587 120.053 120.500 0.233 0.000 2.808 513 R HA 0.898 5.238 4.340 -0.000 0.000 0.272 513 R C -1.468 174.910 176.300 0.130 0.000 0.995 513 R CA -0.947 55.252 56.100 0.165 0.000 0.917 513 R CB 2.235 32.669 30.300 0.224 0.000 1.217 513 R HN 0.619 nan 8.270 nan 0.000 0.471 514 T N -0.895 113.716 114.554 0.096 0.000 2.853 514 T HA 0.264 4.614 4.350 -0.000 0.000 0.311 514 T C -0.146 174.589 174.700 0.058 0.000 1.307 514 T CA -0.682 61.461 62.100 0.071 0.000 1.019 514 T CB 1.982 70.884 68.868 0.057 0.000 1.264 514 T HN 0.547 nan 8.240 nan 0.000 0.497 515 S N 1.660 117.387 115.700 0.046 0.000 2.558 515 S HA 0.311 4.781 4.470 -0.000 0.000 0.217 515 S C 0.787 175.400 174.600 0.021 0.000 0.975 515 S CA -0.137 58.084 58.200 0.035 0.000 0.912 515 S CB -0.319 62.899 63.200 0.030 0.000 0.776 515 S HN 0.498 nan 8.310 nan 0.000 0.526 516 L N 2.005 123.240 121.223 0.021 0.000 2.436 516 L HA 0.195 4.535 4.340 -0.000 0.000 0.265 516 L C 0.427 177.290 176.870 -0.012 0.000 1.168 516 L CA -0.245 54.601 54.840 0.009 0.000 0.815 516 L CB 0.235 42.307 42.059 0.023 0.000 1.109 516 L HN -0.030 nan 8.230 nan 0.000 0.462 517 T N 3.893 118.423 114.554 -0.039 0.000 2.834 517 T HA 0.298 4.648 4.350 -0.000 0.000 0.298 517 T C 0.449 175.064 174.700 -0.142 0.000 0.966 517 T CA -0.394 61.655 62.100 -0.084 0.000 1.141 517 T CB 0.150 68.957 68.868 -0.102 0.000 0.905 517 T HN 0.249 nan 8.240 nan 0.000 0.535 518 L N 1.952 123.056 121.223 -0.198 0.000 2.475 518 L HA 0.415 4.755 4.340 -0.000 0.000 0.250 518 L C 1.427 177.852 176.870 -0.741 0.000 1.224 518 L CA -0.718 53.864 54.840 -0.430 0.000 0.821 518 L CB -0.260 41.611 42.059 -0.314 0.000 1.141 518 L HN 0.863 nan 8.230 nan 0.000 0.494 519 A N -0.145 121.650 122.820 -1.709 0.000 2.872 519 A HA -0.012 4.308 4.320 -0.000 0.000 0.273 519 A C 0.183 177.228 177.584 -0.898 0.000 1.442 519 A CA 0.859 51.820 52.037 -1.792 0.000 0.801 519 A CB -2.054 16.489 19.000 -0.762 0.000 1.031 519 A HN 1.117 nan 8.150 nan 0.000 0.582 520 A N -1.937 120.580 122.820 -0.506 0.000 2.475 520 A HA 0.837 5.157 4.320 -0.000 0.000 0.301 520 A C -1.426 176.321 177.584 0.271 0.000 1.059 520 A CA -1.104 50.920 52.037 -0.022 0.000 0.710 520 A CB 0.894 19.851 19.000 -0.071 0.000 1.288 520 A HN 0.029 nan 8.150 nan 0.000 0.408 521 P HA -0.156 nan 4.420 nan 0.000 0.216 521 P C 0.772 178.158 177.300 0.144 0.000 1.150 521 P CA 1.595 64.810 63.100 0.191 0.000 0.843 521 P CB 0.291 32.057 31.700 0.111 0.000 0.787 522 E N -0.342 119.919 120.200 0.102 0.000 2.153 522 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 522 E C 2.024 178.678 176.600 0.091 0.000 0.988 522 E CA 1.542 57.984 56.400 0.070 0.000 0.811 522 E CB -1.042 28.681 29.700 0.038 0.000 0.746 522 E HN 0.216 nan 8.360 nan 0.000 0.466 523 A N 0.416 123.324 122.820 0.147 0.000 2.132 523 A HA 0.336 4.655 4.320 -0.000 0.000 0.213 523 A C 2.181 179.926 177.584 0.268 0.000 1.154 523 A CA 0.838 52.986 52.037 0.184 0.000 0.753 523 A CB -0.307 18.789 19.000 0.159 0.000 0.826 523 A HN 0.242 nan 8.150 nan 0.000 0.469 524 A N 0.235 123.232 122.820 0.295 0.000 1.851 524 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 524 A C 2.412 179.974 177.584 -0.036 0.000 1.195 524 A CA 2.041 54.128 52.037 0.083 0.000 0.622 524 A CB -1.507 17.504 19.000 0.018 0.000 0.831 524 A HN 0.738 nan 8.150 nan 0.000 0.444 525 G N -0.573 108.221 108.800 -0.011 0.000 2.440 525 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 525 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 525 G C 1.474 176.346 174.900 -0.047 0.000 1.154 525 G CA 1.574 46.651 45.100 -0.040 0.000 0.767 525 G HN 0.611 nan 8.290 nan 0.000 0.552 526 E N 0.318 120.510 120.200 -0.013 0.000 2.072 526 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 526 E C 2.571 179.138 176.600 -0.055 0.000 0.985 526 E CA 1.087 57.474 56.400 -0.021 0.000 0.801 526 E CB -0.459 29.248 29.700 0.012 0.000 0.750 526 E HN 0.198 nan 8.360 nan 0.000 0.452 527 V N 1.072 120.964 119.914 -0.035 0.000 2.407 527 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 527 V C 2.107 178.070 176.094 -0.219 0.000 1.055 527 V CA 2.184 64.432 62.300 -0.087 0.000 1.049 527 V CB -0.563 31.261 31.823 0.001 0.000 0.662 527 V HN 0.308 nan 8.190 nan 0.000 0.455 528 E N -0.204 119.864 120.200 -0.220 0.000 2.150 528 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 528 E C 2.423 178.877 176.600 -0.244 0.000 0.985 528 E CA 0.903 57.138 56.400 -0.274 0.000 0.814 528 E CB -0.156 29.415 29.700 -0.216 0.000 0.752 528 E HN 0.455 nan 8.360 nan 0.000 0.466 529 R N 0.764 121.155 120.500 -0.182 0.000 2.092 529 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 529 R C 2.214 178.381 176.300 -0.223 0.000 1.119 529 R CA 0.791 56.798 56.100 -0.156 0.000 0.970 529 R CB -0.044 30.196 30.300 -0.100 0.000 0.864 529 R HN 0.147 nan 8.270 nan 0.000 0.440 530 L N 0.914 121.960 121.223 -0.296 0.000 2.005 530 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 530 L C 2.434 178.754 176.870 -0.916 0.000 1.072 530 L CA 1.294 55.830 54.840 -0.506 0.000 0.744 530 L CB -0.419 41.383 42.059 -0.429 0.000 0.895 530 L HN 0.319 nan 8.230 nan 0.000 0.433 531 I N -2.910 117.212 120.570 -0.747 0.000 3.111 531 I HA 0.206 4.376 4.170 -0.000 0.000 0.272 531 I C 1.360 177.290 176.117 -0.312 0.000 1.268 531 I CA 0.731 61.649 61.300 -0.636 0.000 1.467 531 I CB -0.558 37.137 38.000 -0.508 0.000 1.087 531 I HN 0.346 nan 8.210 nan 0.000 0.467 532 G N 2.368 111.000 108.800 -0.281 0.000 2.147 532 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 532 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 532 G C 0.082 174.990 174.900 0.012 0.000 1.005 532 G CA 0.677 45.718 45.100 -0.099 0.000 0.713 532 G HN 1.097 nan 8.290 nan 0.000 0.515 533 H N -3.668 115.336 119.070 -0.110 0.000 2.987 533 H HA 0.671 5.227 4.556 -0.000 0.000 0.316 533 H C -3.332 171.930 175.328 -0.110 0.000 1.380 533 H CA -1.582 54.412 56.048 -0.091 0.000 1.160 533 H CB 0.186 29.905 29.762 -0.073 0.000 1.865 533 H HN 0.099 nan 8.280 nan 0.000 0.521 534 P HA 0.101 nan 4.420 nan 0.000 0.272 534 P C 0.070 177.326 177.300 -0.073 0.000 1.223 534 P CA -0.434 62.623 63.100 -0.071 0.000 0.784 534 P CB 0.702 32.388 31.700 -0.023 0.000 0.923 535 L N 3.129 124.233 121.223 -0.199 0.000 2.479 535 L HA 0.180 4.520 4.340 -0.000 0.000 0.270 535 L C -1.355 175.456 176.870 -0.100 0.000 1.236 535 L CA -1.362 53.342 54.840 -0.226 0.000 0.823 535 L CB -0.456 41.342 42.059 -0.435 0.000 1.098 535 L HN 0.358 nan 8.230 nan 0.000 0.500 536 P HA 0.166 nan 4.420 nan 0.000 0.277 536 P C -0.782 176.505 177.300 -0.022 0.000 1.271 536 P CA -0.634 62.410 63.100 -0.094 0.000 0.795 536 P CB 0.673 32.369 31.700 -0.008 0.000 1.101 537 L N 0.674 121.857 121.223 -0.066 0.000 2.485 537 L HA 0.065 4.405 4.340 -0.000 0.000 0.275 537 L C 1.861 178.753 176.870 0.036 0.000 1.207 537 L CA 0.051 54.875 54.840 -0.027 0.000 0.855 537 L CB -0.096 41.890 42.059 -0.122 0.000 1.114 537 L HN 0.399 nan 8.230 nan 0.000 0.485 538 R N 2.400 122.950 120.500 0.083 0.000 2.151 538 R HA 0.378 4.718 4.340 -0.000 0.000 0.121 538 R C 0.407 176.704 176.300 -0.005 0.000 1.786 538 R CA -0.274 55.843 56.100 0.028 0.000 1.534 538 R CB -0.317 29.956 30.300 -0.045 0.000 1.290 538 R HN 0.438 nan 8.270 nan 0.000 0.464 539 L N 3.350 124.566 121.223 -0.012 0.000 2.873 539 L HA 0.121 4.461 4.340 -0.000 0.000 0.236 539 L C -0.902 175.949 176.870 -0.031 0.000 1.375 539 L CA -0.133 54.694 54.840 -0.021 0.000 1.239 539 L CB -0.839 41.212 42.059 -0.014 0.000 1.603 539 L HN 0.464 nan 8.230 nan 0.000 0.430 540 D N -1.034 119.317 120.400 -0.081 0.000 2.665 540 D HA 0.770 5.410 4.640 -0.000 0.000 0.287 540 D C -0.976 175.117 176.300 -0.346 0.000 1.266 540 D CA -0.667 53.243 54.000 -0.150 0.000 0.830 540 D CB 1.533 42.372 40.800 0.065 0.000 1.356 540 D HN -0.025 nan 8.370 nan 0.000 0.437 541 A N -0.517 122.006 122.820 -0.496 0.000 2.539 541 A HA 0.753 5.073 4.320 -0.000 0.000 0.296 541 A C -1.820 175.570 177.584 -0.324 0.000 1.073 541 A CA -0.750 50.933 52.037 -0.590 0.000 0.700 541 A CB 1.463 19.735 19.000 -1.212 0.000 1.296 541 A HN 0.672 nan 8.150 nan 0.000 0.405 542 I N 0.356 120.783 120.570 -0.237 0.000 2.582 542 I HA 0.671 4.841 4.170 -0.000 0.000 0.292 542 I C -0.626 175.422 176.117 -0.115 0.000 1.066 542 I CA 0.263 61.502 61.300 -0.102 0.000 1.053 542 I CB 2.422 40.418 38.000 -0.007 0.000 1.241 542 I HN 0.572 nan 8.210 nan 0.000 0.421 543 T N 5.640 120.150 114.554 -0.074 0.000 2.807 543 T HA 0.904 5.254 4.350 -0.000 0.000 0.279 543 T C -0.258 174.468 174.700 0.044 0.000 0.993 543 T CA -0.505 61.581 62.100 -0.022 0.000 0.970 543 T CB 1.407 70.275 68.868 0.000 0.000 0.950 543 T HN 0.944 nan 8.240 nan 0.000 0.441 544 G N 2.925 111.752 108.800 0.044 0.000 2.550 544 G HA2 0.622 4.582 3.960 -0.000 0.000 0.293 544 G HA3 0.622 4.582 3.960 -0.000 0.000 0.293 544 G C -3.415 171.517 174.900 0.052 0.000 1.402 544 G CA -1.197 43.931 45.100 0.047 0.000 0.784 544 G HN 0.394 nan 8.290 nan 0.000 0.482 545 P HA 0.162 nan 4.420 nan 0.000 0.268 545 P C 0.301 177.619 177.300 0.030 0.000 1.204 545 P CA 0.110 63.238 63.100 0.047 0.000 0.768 545 P CB 0.304 32.002 31.700 -0.004 0.000 0.842 546 H N 1.792 120.854 119.070 -0.012 0.000 2.559 546 H HA 0.092 4.648 4.556 0.000 0.000 0.273 546 H C 0.120 175.419 175.328 -0.048 0.000 1.000 546 H CA 0.119 56.148 56.048 -0.031 0.000 1.195 546 H CB 0.091 29.856 29.762 0.005 0.000 1.368 546 H HN 0.474 nan 8.280 nan 0.000 0.592 547 E N -0.617 119.282 120.200 -0.502 0.000 2.392 547 E HA 0.032 4.382 4.350 -0.000 0.000 0.281 547 E C -1.194 175.263 176.600 -0.238 0.000 1.088 547 E CA -1.160 54.986 56.400 -0.424 0.000 0.850 547 E CB 0.784 30.118 29.700 -0.610 0.000 1.267 547 E HN 0.159 nan 8.360 nan 0.000 0.438 548 E N 1.158 121.265 120.200 -0.155 0.000 2.480 548 E HA 0.103 4.453 4.350 -0.000 0.000 0.258 548 E C 0.804 177.358 176.600 -0.076 0.000 0.984 548 E CA 1.643 57.989 56.400 -0.091 0.000 0.930 548 E CB 0.345 30.004 29.700 -0.067 0.000 0.936 548 E HN 0.953 nan 8.360 nan 0.000 0.466 549 G N 3.123 111.897 108.800 -0.043 0.000 2.168 549 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.263 549 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.263 549 G C 0.508 175.403 174.900 -0.010 0.000 0.977 549 G CA 0.435 45.522 45.100 -0.021 0.000 0.659 549 G HN 0.882 nan 8.290 nan 0.000 0.533 550 G N -0.972 107.810 108.800 -0.030 0.000 2.557 550 G HA2 0.656 4.616 3.960 -0.000 0.000 0.302 550 G HA3 0.656 4.616 3.960 -0.000 0.000 0.302 550 G C 0.191 175.171 174.900 0.135 0.000 1.311 550 G CA -0.804 44.316 45.100 0.034 0.000 1.030 550 G HN 0.486 nan 8.290 nan 0.000 0.509 551 R N -1.185 119.477 120.500 0.271 0.000 2.560 551 R HA 0.342 4.682 4.340 -0.000 0.000 0.270 551 R C 0.013 176.443 176.300 0.217 0.000 1.074 551 R CA -0.508 55.707 56.100 0.192 0.000 1.140 551 R CB 0.775 31.147 30.300 0.121 0.000 1.073 551 R HN 0.272 nan 8.270 nan 0.000 0.527 552 L N 2.170 123.475 121.223 0.138 0.000 2.416 552 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 552 L C 0.540 177.477 176.870 0.112 0.000 1.161 552 L CA 0.220 55.135 54.840 0.125 0.000 0.845 552 L CB 0.293 42.422 42.059 0.117 0.000 1.119 552 L HN 0.688 nan 8.230 nan 0.000 0.464 553 E N 1.440 121.703 120.200 0.105 0.000 2.238 553 E HA 0.526 4.876 4.350 -0.000 0.000 0.267 553 E C -1.342 175.277 176.600 0.032 0.000 0.887 553 E CA -0.851 55.595 56.400 0.077 0.000 0.769 553 E CB 1.998 31.764 29.700 0.111 0.000 1.187 553 E HN 0.370 nan 8.360 nan 0.000 0.416 554 T N 3.616 118.165 114.554 -0.009 0.000 2.779 554 T HA 0.409 4.759 4.350 -0.000 0.000 0.280 554 T C -0.024 174.550 174.700 -0.210 0.000 0.987 554 T CA -0.570 61.477 62.100 -0.088 0.000 0.966 554 T CB 0.343 69.179 68.868 -0.053 0.000 0.933 554 T HN 0.385 nan 8.240 nan 0.000 0.442 555 I N 4.180 124.562 120.570 -0.313 0.000 2.312 555 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 555 I C -0.202 175.658 176.117 -0.428 0.000 1.008 555 I CA -0.706 60.265 61.300 -0.548 0.000 1.226 555 I CB 0.816 38.458 38.000 -0.596 0.000 1.371 555 I HN 0.352 nan 8.210 nan 0.000 0.468 556 L N 6.102 127.084 121.223 -0.403 0.000 2.260 556 L HA 0.414 4.754 4.340 -0.000 0.000 0.289 556 L C 1.069 177.712 176.870 -0.378 0.000 1.057 556 L CA -0.513 54.127 54.840 -0.333 0.000 0.811 556 L CB 0.983 42.944 42.059 -0.164 0.000 1.184 556 L HN 0.702 nan 8.230 nan 0.000 0.429 557 G N 1.920 110.539 108.800 -0.303 0.000 2.391 557 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.234 557 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.234 557 G C 0.470 175.283 174.900 -0.145 0.000 1.284 557 G CA -0.163 44.804 45.100 -0.222 0.000 0.873 557 G HN 0.854 nan 8.290 nan 0.000 0.549 558 W N 2.045 123.336 121.300 -0.015 0.000 2.305 558 W HA -0.094 4.566 4.660 -0.000 0.000 0.308 558 W C -0.103 176.393 176.519 -0.037 0.000 1.226 558 W CA 1.394 58.732 57.345 -0.011 0.000 1.253 558 W CB -0.816 28.648 29.460 0.007 0.000 1.146 558 W HN 0.517 nan 8.180 nan 0.000 0.507 559 P HA -0.231 nan 4.420 nan 0.000 0.215 559 P C 1.820 179.148 177.300 0.047 0.000 1.157 559 P CA 1.580 64.734 63.100 0.090 0.000 0.868 559 P CB -0.327 31.402 31.700 0.048 0.000 0.788 560 L N -1.011 120.217 121.223 0.008 0.000 2.056 560 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 560 L C 2.233 179.094 176.870 -0.015 0.000 1.078 560 L CA 1.722 56.550 54.840 -0.020 0.000 0.749 560 L CB -0.856 41.146 42.059 -0.094 0.000 0.901 560 L HN -0.056 nan 8.230 nan 0.000 0.433 561 A N -0.331 122.471 122.820 -0.030 0.000 1.940 561 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 561 A C 1.910 179.443 177.584 -0.086 0.000 1.176 561 A CA 1.774 53.757 52.037 -0.089 0.000 0.631 561 A CB -0.509 18.436 19.000 -0.091 0.000 0.814 561 A HN 0.586 nan 8.150 nan 0.000 0.446 562 E N -0.965 119.245 120.200 0.016 0.000 2.511 562 E HA -0.021 4.329 4.350 -0.000 0.000 0.196 562 E C 0.862 177.453 176.600 -0.015 0.000 1.066 562 E CA -0.010 56.388 56.400 -0.005 0.000 0.871 562 E CB 0.106 29.825 29.700 0.032 0.000 0.863 562 E HN 0.288 nan 8.360 nan 0.000 0.520 563 R N 0.783 121.280 120.500 -0.004 0.000 2.509 563 R HA 0.077 4.417 4.340 -0.000 0.000 0.300 563 R C 0.623 176.950 176.300 0.045 0.000 0.985 563 R CA 0.191 56.306 56.100 0.026 0.000 1.092 563 R CB 0.304 30.627 30.300 0.039 0.000 1.237 563 R HN 0.140 nan 8.270 nan 0.000 0.546 564 T N -2.054 112.488 114.554 -0.020 0.000 2.788 564 T HA 0.445 4.795 4.350 -0.000 0.000 0.287 564 T C 0.417 175.051 174.700 -0.110 0.000 1.007 564 T CA -0.449 61.638 62.100 -0.022 0.000 1.005 564 T CB 1.810 70.615 68.868 -0.106 0.000 1.012 564 T HN -0.198 nan 8.240 nan 0.000 0.530 565 V N 1.378 121.200 119.914 -0.154 0.000 2.525 565 V HA 0.495 4.615 4.120 -0.000 0.000 0.299 565 V C -0.501 175.506 176.094 -0.145 0.000 1.034 565 V CA -0.831 61.251 62.300 -0.364 0.000 0.863 565 V CB 1.767 33.018 31.823 -0.953 0.000 0.999 565 V HN 0.897 nan 8.190 nan 0.000 0.423 566 V N 6.521 126.351 119.914 -0.139 0.000 2.459 566 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 566 V C -0.109 175.952 176.094 -0.055 0.000 1.029 566 V CA -0.487 61.802 62.300 -0.018 0.000 0.874 566 V CB 1.676 33.470 31.823 -0.047 0.000 0.985 566 V HN 0.815 nan 8.190 nan 0.000 0.438 567 I N 2.386 122.982 120.570 0.044 0.000 3.002 567 I HA 0.778 4.948 4.170 -0.000 0.000 0.310 567 I C -2.866 173.201 176.117 -0.084 0.000 1.087 567 I CA -3.028 58.224 61.300 -0.080 0.000 1.017 567 I CB 2.490 40.509 38.000 0.032 0.000 1.226 567 I HN 0.327 nan 8.210 nan 0.000 0.443 568 P HA 0.107 nan 4.420 nan 0.000 0.272 568 P C -0.615 176.704 177.300 0.032 0.000 1.223 568 P CA -0.106 62.788 63.100 -0.344 0.000 0.784 568 P CB 0.861 31.942 31.700 -1.032 0.000 0.923 569 S N 1.058 116.908 115.700 0.250 0.000 2.646 569 S HA 0.493 4.963 4.470 -0.000 0.000 0.276 569 S C 1.111 176.015 174.600 0.507 0.000 1.222 569 S CA -0.148 58.315 58.200 0.439 0.000 1.014 569 S CB 0.321 63.793 63.200 0.454 0.000 0.991 569 S HN 0.396 nan 8.310 nan 0.000 0.533 570 A N 3.567 126.667 122.820 0.466 0.000 2.218 570 A HA 0.347 4.667 4.320 -0.000 0.000 0.209 570 A C 0.642 178.367 177.584 0.236 0.000 1.168 570 A CA -0.006 52.244 52.037 0.355 0.000 0.804 570 A CB -0.512 18.602 19.000 0.189 0.000 0.834 570 A HN 0.793 nan 8.150 nan 0.000 0.482 571 I N 2.212 122.914 120.570 0.220 0.000 2.363 571 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 571 I C -2.362 173.869 176.117 0.189 0.000 1.075 571 I CA -1.730 59.660 61.300 0.150 0.000 1.333 571 I CB 0.896 38.942 38.000 0.076 0.000 1.415 571 I HN 0.074 nan 8.210 nan 0.000 0.502 572 P HA 0.242 nan 4.420 nan 0.000 0.279 572 P C -0.407 177.038 177.300 0.241 0.000 1.252 572 P CA -0.475 62.736 63.100 0.186 0.000 0.811 572 P CB 0.816 32.605 31.700 0.147 0.000 1.035 573 T N -2.308 112.362 114.554 0.193 0.000 2.918 573 T HA 0.327 4.677 4.350 -0.000 0.000 0.283 573 T C -0.296 174.494 174.700 0.149 0.000 1.001 573 T CA -0.672 61.531 62.100 0.170 0.000 1.041 573 T CB 0.592 69.438 68.868 -0.037 0.000 1.028 573 T HN 0.203 nan 8.240 nan 0.000 0.511 574 D N 2.502 123.001 120.400 0.166 0.000 2.396 574 D HA 0.286 4.926 4.640 -0.000 0.000 0.225 574 D C -1.171 175.170 176.300 0.068 0.000 1.121 574 D CA -2.511 51.559 54.000 0.116 0.000 0.853 574 D CB 1.538 42.415 40.800 0.129 0.000 1.043 574 D HN 0.257 nan 8.370 nan 0.000 0.500 575 P HA -0.095 nan 4.420 nan 0.000 0.220 575 P C 0.795 178.115 177.300 0.034 0.000 1.148 575 P CA 0.603 63.728 63.100 0.042 0.000 0.803 575 P CB 0.515 32.243 31.700 0.047 0.000 0.782 576 R N -0.895 119.628 120.500 0.037 0.000 2.466 576 R HA 0.176 4.516 4.340 -0.000 0.000 0.279 576 R C 0.381 176.699 176.300 0.030 0.000 0.976 576 R CA -0.013 56.105 56.100 0.030 0.000 1.081 576 R CB -0.159 30.157 30.300 0.028 0.000 1.215 576 R HN -0.014 nan 8.270 nan 0.000 0.546 577 N N 0.056 118.778 118.700 0.037 0.000 2.605 577 N HA 0.025 4.765 4.740 -0.000 0.000 0.265 577 N C -1.406 174.129 175.510 0.042 0.000 1.625 577 N CA -0.101 52.972 53.050 0.039 0.000 0.862 577 N CB 0.792 39.308 38.487 0.048 0.000 1.415 577 N HN -0.204 nan 8.380 nan 0.000 0.513 578 V N 0.599 120.524 119.914 0.019 0.000 2.485 578 V HA 0.448 4.568 4.120 -0.000 0.000 0.287 578 V C 1.591 177.681 176.094 -0.007 0.000 1.022 578 V CA 1.225 63.523 62.300 -0.004 0.000 1.067 578 V CB 0.525 32.338 31.823 -0.015 0.000 0.967 578 V HN 0.664 nan 8.190 nan 0.000 0.479 579 G N 3.730 112.523 108.800 -0.012 0.000 2.253 579 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.209 579 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.209 579 G C 0.569 175.483 174.900 0.023 0.000 0.997 579 G CA -0.178 44.913 45.100 -0.014 0.000 0.640 579 G HN 1.252 nan 8.290 nan 0.000 0.496 580 G N -0.022 108.817 108.800 0.065 0.000 2.667 580 G HA2 0.465 4.425 3.960 -0.000 0.000 0.250 580 G HA3 0.465 4.425 3.960 -0.000 0.000 0.250 580 G C -0.521 174.464 174.900 0.141 0.000 1.212 580 G CA 0.289 45.436 45.100 0.079 0.000 0.874 580 G HN 0.180 nan 8.290 nan 0.000 0.561 581 D N -0.903 119.527 120.400 0.050 0.000 2.283 581 D HA 0.258 4.898 4.640 -0.000 0.000 0.248 581 D C 0.365 176.535 176.300 -0.217 0.000 1.072 581 D CA -0.496 53.498 54.000 -0.010 0.000 0.929 581 D CB 1.705 42.478 40.800 -0.044 0.000 1.182 581 D HN 0.193 nan 8.370 nan 0.000 0.433 582 L N 2.044 122.957 121.223 -0.517 0.000 2.534 582 L HA 0.075 4.415 4.340 -0.000 0.000 0.271 582 L C -0.135 176.496 176.870 -0.399 0.000 1.178 582 L CA -0.045 54.275 54.840 -0.867 0.000 0.907 582 L CB -0.080 41.434 42.059 -0.908 0.000 1.164 582 L HN 0.185 nan 8.230 nan 0.000 0.482 583 D N 7.354 127.564 120.400 -0.316 0.000 2.338 583 D HA 0.208 4.848 4.640 -0.000 0.000 0.255 583 D C -1.764 174.444 176.300 -0.154 0.000 1.237 583 D CA -2.055 51.841 54.000 -0.174 0.000 0.883 583 D CB 1.477 42.209 40.800 -0.114 0.000 1.087 583 D HN 0.396 nan 8.370 nan 0.000 0.485 584 P HA -0.180 nan 4.420 nan 0.000 0.218 584 P C 1.169 178.427 177.300 -0.070 0.000 1.146 584 P CA 1.210 64.253 63.100 -0.094 0.000 0.820 584 P CB 0.086 31.745 31.700 -0.067 0.000 0.778 585 S N -1.260 114.404 115.700 -0.061 0.000 2.489 585 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 585 S C 1.735 176.313 174.600 -0.037 0.000 0.995 585 S CA 0.947 59.123 58.200 -0.041 0.000 0.934 585 S CB -1.250 61.931 63.200 -0.033 0.000 0.771 585 S HN 0.235 nan 8.310 nan 0.000 0.522 586 S N 0.647 116.316 115.700 -0.052 0.000 2.631 586 S HA 0.357 4.827 4.470 -0.000 0.000 0.217 586 S C 0.360 174.943 174.600 -0.027 0.000 0.958 586 S CA -0.601 57.578 58.200 -0.035 0.000 0.920 586 S CB -0.714 62.460 63.200 -0.043 0.000 0.776 586 S HN 0.554 nan 8.310 nan 0.000 0.517 587 I N 3.124 123.670 120.570 -0.039 0.000 2.304 587 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 587 I C -2.575 173.537 176.117 -0.009 0.000 1.018 587 I CA -2.604 58.680 61.300 -0.026 0.000 1.260 587 I CB 1.129 39.101 38.000 -0.047 0.000 1.390 587 I HN -0.052 nan 8.210 nan 0.000 0.475 588 P HA 0.039 nan 4.420 nan 0.000 0.266 588 P C 0.114 177.410 177.300 -0.006 0.000 1.215 588 P CA -0.057 63.044 63.100 0.002 0.000 0.763 588 P CB 0.488 32.195 31.700 0.011 0.000 0.806 589 D N 2.940 123.334 120.400 -0.011 0.000 2.172 589 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 589 D C 1.453 177.741 176.300 -0.020 0.000 0.999 589 D CA 1.542 55.533 54.000 -0.014 0.000 0.856 589 D CB 0.023 40.816 40.800 -0.013 0.000 0.934 589 D HN 0.473 nan 8.370 nan 0.000 0.453 590 K N 0.271 120.657 120.400 -0.023 0.000 2.057 590 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 590 K C 2.111 178.679 176.600 -0.054 0.000 1.049 590 K CA 1.071 57.337 56.287 -0.034 0.000 0.931 590 K CB -0.073 32.405 32.500 -0.036 0.000 0.714 590 K HN 0.213 nan 8.250 nan 0.000 0.440 591 E N 1.034 121.209 120.200 -0.043 0.000 2.106 591 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 591 E C 2.149 178.705 176.600 -0.074 0.000 0.984 591 E CA 1.017 57.382 56.400 -0.058 0.000 0.806 591 E CB 0.119 29.829 29.700 0.017 0.000 0.750 591 E HN 0.118 nan 8.360 nan 0.000 0.458 592 Q N 0.489 120.271 119.800 -0.030 0.000 2.135 592 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 592 Q C 1.863 177.838 176.000 -0.042 0.000 0.981 592 Q CA 1.965 57.758 55.803 -0.017 0.000 0.856 592 Q CB -0.432 28.304 28.738 -0.004 0.000 0.902 592 Q HN 0.367 nan 8.270 nan 0.000 0.425 593 A N 0.296 123.085 122.820 -0.051 0.000 2.067 593 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 593 A C 1.708 179.250 177.584 -0.071 0.000 1.158 593 A CA 1.285 53.295 52.037 -0.043 0.000 0.661 593 A CB -0.739 18.244 19.000 -0.030 0.000 0.801 593 A HN 0.618 nan 8.150 nan 0.000 0.452 594 I N -4.980 115.490 120.570 -0.166 0.000 3.914 594 I HA 0.319 4.489 4.170 -0.000 0.000 0.333 594 I C 0.456 176.319 176.117 -0.423 0.000 1.449 594 I CA 0.195 61.315 61.300 -0.300 0.000 1.135 594 I CB 0.694 38.322 38.000 -0.620 0.000 1.073 594 I HN -0.038 nan 8.210 nan 0.000 0.401 595 S N 1.760 117.291 115.700 -0.281 0.000 2.588 595 S HA 0.527 4.997 4.470 -0.000 0.000 0.245 595 S C 0.957 175.614 174.600 0.095 0.000 1.021 595 S CA -0.337 57.669 58.200 -0.323 0.000 1.006 595 S CB 0.119 63.209 63.200 -0.184 0.000 0.830 595 S HN 0.567 nan 8.310 nan 0.000 0.468 596 A N 1.539 124.408 122.820 0.082 0.000 2.462 596 A HA 0.537 4.857 4.320 -0.000 0.000 0.243 596 A C 0.004 177.681 177.584 0.155 0.000 1.076 596 A CA -0.003 52.096 52.037 0.104 0.000 0.773 596 A CB 0.112 19.145 19.000 0.053 0.000 1.010 596 A HN 0.525 nan 8.150 nan 0.000 0.493 597 L N 2.646 123.899 121.223 0.050 0.000 2.334 597 L HA 0.425 4.765 4.340 -0.000 0.000 0.275 597 L C -1.894 174.845 176.870 -0.218 0.000 1.036 597 L CA -1.939 52.857 54.840 -0.072 0.000 0.807 597 L CB 1.009 43.005 42.059 -0.105 0.000 1.231 597 L HN 0.510 nan 8.230 nan 0.000 0.438 598 P HA 0.071 nan 4.420 nan 0.000 0.272 598 P C -1.153 175.749 177.300 -0.663 0.000 1.230 598 P CA -0.389 62.469 63.100 -0.403 0.000 0.788 598 P CB 0.433 31.913 31.700 -0.368 0.000 0.949 599 D N 1.008 121.168 120.400 -0.400 0.000 2.336 599 D HA 0.124 4.763 4.640 -0.000 0.000 0.249 599 D C -0.746 175.408 176.300 -0.242 0.000 1.213 599 D CA -0.092 53.709 54.000 -0.331 0.000 0.870 599 D CB -0.139 40.571 40.800 -0.150 0.000 1.076 599 D HN 0.101 nan 8.370 nan 0.000 0.483 600 Y N 1.355 121.642 120.300 -0.022 0.000 2.301 600 Y HA 0.466 5.016 4.550 -0.000 0.000 0.325 600 Y C 0.957 176.860 175.900 0.005 0.000 1.203 600 Y CA -1.462 56.633 58.100 -0.007 0.000 1.255 600 Y CB 0.635 39.125 38.460 0.051 0.000 1.232 600 Y HN 0.350 nan 8.280 nan 0.000 0.501 601 A N 1.149 124.057 122.820 0.147 0.000 2.425 601 A HA 0.379 4.699 4.320 -0.000 0.000 0.249 601 A C 0.815 178.523 177.584 0.206 0.000 1.084 601 A CA 0.131 52.239 52.037 0.118 0.000 0.781 601 A CB -0.048 18.981 19.000 0.049 0.000 1.019 601 A HN 0.878 nan 8.150 nan 0.000 0.490 602 S N 0.795 116.597 115.700 0.169 0.000 2.540 602 S HA 0.203 4.673 4.470 -0.000 0.000 0.218 602 S C 0.311 174.997 174.600 0.144 0.000 0.977 602 S CA -0.248 58.046 58.200 0.156 0.000 0.918 602 S CB 0.147 63.410 63.200 0.106 0.000 0.806 602 S HN 0.687 nan 8.310 nan 0.000 0.496 603 Q N 1.410 121.312 119.800 0.171 0.000 2.394 603 Q HA 0.567 4.907 4.340 -0.000 0.000 0.273 603 Q C -3.090 173.020 176.000 0.183 0.000 1.089 603 Q CA -2.295 53.585 55.803 0.128 0.000 0.812 603 Q CB 1.130 29.921 28.738 0.088 0.000 1.353 603 Q HN 0.074 nan 8.270 nan 0.000 0.438 604 P HA 0.049 nan 4.420 nan 0.000 0.268 604 P C 0.119 177.510 177.300 0.151 0.000 1.208 604 P CA 0.195 63.314 63.100 0.032 0.000 0.777 604 P CB 0.440 32.112 31.700 -0.046 0.000 0.875 605 G N 0.000 108.926 108.800 0.210 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 45.209 45.100 0.182 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925