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 3k9f_1_C DATA FIRST_RESID 415 DATA SEQUENCE KLTPAQSKNP AKNELYLVEG DSAGGSAKQG RDRKFQAILP LRGKVINTAK DATA SEQUENCE AKMADILKNE EINTMIYTIG AGVXXDFSIE XANYDKIIIM TDADTDGAHI DATA SEQUENCE QTLLLTFFYR YMRPLVEAGH VYIALPPLYK MSKXKGKKEE VAYAWTDGEL DATA SEQUENCE EELRKQFGKG ATLQRYKGLG EMNADQLWET TMNPETRTLI RVTIEDLARA DATA SEQUENCE ERRVNVLMGD KVEPRRKWIE DNVKFT 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 415 K HA 0.000 nan 4.320 nan 0.000 0.191 415 K C 0.000 176.611 176.600 0.019 0.000 0.988 415 K CA 0.000 56.294 56.287 0.012 0.000 0.838 415 K CB 0.000 32.505 32.500 0.008 0.000 1.064 416 L N 0.370 121.610 121.223 0.029 0.000 2.362 416 L HA 0.887 5.227 4.340 -0.001 0.000 0.271 416 L C -0.205 176.690 176.870 0.041 0.000 1.002 416 L CA -0.055 54.809 54.840 0.040 0.000 0.818 416 L CB 2.676 44.772 42.059 0.061 0.000 1.298 416 L HN 0.673 nan 8.230 nan 0.000 0.420 417 T N 5.448 120.026 114.554 0.041 0.000 2.832 417 T HA 0.484 4.834 4.350 -0.001 0.000 0.313 417 T C -2.492 172.239 174.700 0.052 0.000 1.035 417 T CA -0.898 61.222 62.100 0.033 0.000 0.950 417 T CB 0.693 69.569 68.868 0.013 0.000 0.984 417 T HN 0.500 nan 8.240 nan 0.000 0.486 418 P HA 0.430 nan 4.420 nan 0.000 0.274 418 P C -0.701 176.642 177.300 0.071 0.000 1.256 418 P CA -0.651 62.500 63.100 0.085 0.000 0.795 418 P CB 0.526 32.264 31.700 0.063 0.000 1.038 419 A N 0.870 123.748 122.820 0.096 0.000 2.316 419 A HA 0.163 4.483 4.320 -0.001 0.000 0.284 419 A C 1.383 178.996 177.584 0.049 0.000 1.115 419 A CA -0.221 51.859 52.037 0.072 0.000 0.812 419 A CB -0.012 19.057 19.000 0.116 0.000 1.064 419 A HN 0.594 nan 8.150 nan 0.000 0.489 420 Q N 0.383 120.206 119.800 0.039 0.000 2.170 420 Q HA -0.046 4.293 4.340 -0.001 0.000 0.203 420 Q C 0.173 176.191 176.000 0.031 0.000 0.976 420 Q CA 1.512 57.332 55.803 0.029 0.000 0.858 420 Q CB 0.073 28.826 28.738 0.024 0.000 0.907 420 Q HN 0.753 nan 8.270 nan 0.000 0.433 421 S N -1.085 114.642 115.700 0.045 0.000 2.600 421 S HA 0.633 5.102 4.470 -0.001 0.000 0.300 421 S C -0.823 173.788 174.600 0.018 0.000 1.087 421 S CA -0.735 57.484 58.200 0.032 0.000 0.965 421 S CB 1.810 65.035 63.200 0.042 0.000 1.089 421 S HN 0.169 nan 8.310 nan 0.000 0.496 422 K N 1.527 121.923 120.400 -0.008 0.000 2.234 422 K HA 0.646 4.965 4.320 -0.001 0.000 0.277 422 K C -0.603 175.974 176.600 -0.038 0.000 1.038 422 K CA -0.767 55.494 56.287 -0.043 0.000 0.888 422 K CB 0.261 32.731 32.500 -0.049 0.000 1.091 422 K HN 0.632 nan 8.250 nan 0.000 0.467 423 N N 3.643 122.311 118.700 -0.052 0.000 2.747 423 N HA 0.288 5.028 4.740 -0.001 0.000 0.262 423 N C -2.615 172.867 175.510 -0.046 0.000 1.261 423 N CA -2.011 51.017 53.050 -0.035 0.000 0.809 423 N CB 2.252 40.734 38.487 -0.007 0.000 1.450 423 N HN 0.155 nan 8.380 nan 0.000 0.560 424 P HA -0.011 nan 4.420 nan 0.000 0.229 424 P C 0.603 177.915 177.300 0.020 0.000 1.150 424 P CA 0.868 63.944 63.100 -0.041 0.000 0.765 424 P CB 0.346 32.023 31.700 -0.037 0.000 0.783 425 A N -0.619 122.208 122.820 0.012 0.000 1.956 425 A HA 0.041 4.361 4.320 -0.001 0.000 0.212 425 A C 1.485 179.078 177.584 0.015 0.000 1.188 425 A CA 0.724 52.773 52.037 0.020 0.000 0.675 425 A CB -0.176 18.822 19.000 -0.004 0.000 0.845 425 A HN 0.101 nan 8.150 nan 0.000 0.455 426 K N 0.572 120.973 120.400 0.001 0.000 3.207 426 K HA 0.236 4.556 4.320 -0.001 0.000 0.166 426 K C -1.810 174.841 176.600 0.085 0.000 1.079 426 K CA -0.294 55.973 56.287 -0.034 0.000 0.818 426 K CB -0.089 32.296 32.500 -0.191 0.000 0.967 426 K HN 0.227 nan 8.250 nan 0.000 0.594 427 N N 1.353 120.172 118.700 0.197 0.000 2.295 427 N HA 0.271 5.010 4.740 -0.001 0.000 0.293 427 N C -1.627 174.155 175.510 0.454 0.000 1.040 427 N CA -0.393 52.859 53.050 0.337 0.000 0.840 427 N CB 1.797 40.364 38.487 0.134 0.000 1.468 427 N HN 0.274 nan 8.380 nan 0.000 0.478 428 E N 1.388 121.890 120.200 0.504 0.000 2.171 428 E HA 0.353 4.702 4.350 -0.001 0.000 0.271 428 E C -0.752 176.032 176.600 0.306 0.000 0.916 428 E CA -0.735 55.881 56.400 0.361 0.000 0.774 428 E CB 2.472 32.385 29.700 0.353 0.000 1.128 428 E HN 0.234 nan 8.360 nan 0.000 0.403 429 L N 4.609 125.838 121.223 0.010 0.000 2.316 429 L HA 0.373 4.712 4.340 -0.001 0.000 0.280 429 L C -1.483 175.343 176.870 -0.074 0.000 1.006 429 L CA -0.599 54.116 54.840 -0.208 0.000 0.836 429 L CB 0.349 41.907 42.059 -0.833 0.000 1.221 429 L HN 0.675 nan 8.230 nan 0.000 0.418 430 Y N 5.012 125.279 120.300 -0.055 0.000 2.350 430 Y HA 0.335 4.885 4.550 -0.001 0.000 0.340 430 Y C 0.215 176.113 175.900 -0.003 0.000 1.006 430 Y CA -0.475 57.617 58.100 -0.014 0.000 1.166 430 Y CB 1.423 39.881 38.460 -0.003 0.000 1.168 430 Y HN 0.408 nan 8.280 nan 0.000 0.502 431 L N 5.724 127.012 121.223 0.108 0.000 2.262 431 L HA 0.505 4.845 4.340 -0.001 0.000 0.288 431 L C -0.825 176.110 176.870 0.109 0.000 1.035 431 L CA -0.788 54.114 54.840 0.104 0.000 0.820 431 L CB 0.529 42.660 42.059 0.120 0.000 1.204 431 L HN 0.319 nan 8.230 nan 0.000 0.424 432 V N 2.453 122.424 119.914 0.094 0.000 2.628 432 V HA 0.245 4.365 4.120 -0.001 0.000 0.306 432 V C 0.137 176.260 176.094 0.048 0.000 1.045 432 V CA -0.739 61.611 62.300 0.083 0.000 0.905 432 V CB 2.217 34.087 31.823 0.078 0.000 0.997 432 V HN 0.757 nan 8.190 nan 0.000 0.436 433 E N 3.413 123.637 120.200 0.041 0.000 2.001 433 E HA 0.539 4.889 4.350 -0.001 0.000 0.279 433 E C -0.032 176.579 176.600 0.019 0.000 1.045 433 E CA 0.253 56.668 56.400 0.024 0.000 0.833 433 E CB 0.609 30.323 29.700 0.024 0.000 1.077 433 E HN 1.111 nan 8.360 nan 0.000 0.397 434 G N 4.301 113.109 108.800 0.013 0.000 2.931 434 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.675 434 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.675 434 G C 0.069 174.974 174.900 0.008 0.000 1.339 434 G CA -0.425 44.680 45.100 0.009 0.000 0.866 434 G HN 0.556 nan 8.290 nan 0.000 0.616 435 D N 0.744 121.146 120.400 0.004 0.000 2.149 435 D HA -0.096 4.544 4.640 -0.001 0.000 0.198 435 D C 2.528 178.829 176.300 0.003 0.000 0.990 435 D CA 1.823 55.825 54.000 0.003 0.000 0.839 435 D CB 0.206 41.006 40.800 0.000 0.000 0.948 435 D HN 0.355 nan 8.370 nan 0.000 0.460 436 S N 0.183 115.885 115.700 0.004 0.000 2.345 436 S HA -0.087 4.383 4.470 -0.001 0.000 0.220 436 S C 2.105 176.707 174.600 0.003 0.000 1.031 436 S CA 1.054 59.256 58.200 0.004 0.000 0.996 436 S CB -0.133 63.070 63.200 0.006 0.000 0.882 436 S HN 0.354 nan 8.310 nan 0.000 0.445 437 A N 1.484 124.307 122.820 0.005 0.000 1.933 437 A HA 0.058 4.377 4.320 -0.001 0.000 0.218 437 A C 2.306 179.890 177.584 -0.001 0.000 1.175 437 A CA 1.743 53.781 52.037 0.003 0.000 0.628 437 A CB -1.440 17.565 19.000 0.007 0.000 0.814 437 A HN 0.520 nan 8.150 nan 0.000 0.444 438 G N -0.382 108.421 108.800 0.004 0.000 2.469 438 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.219 438 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.219 438 G C 1.528 176.421 174.900 -0.011 0.000 1.150 438 G CA 1.379 46.480 45.100 0.001 0.000 0.763 438 G HN 0.713 nan 8.290 nan 0.000 0.561 439 G N 0.627 109.422 108.800 -0.009 0.000 2.480 439 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.216 439 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.216 439 G C 2.131 177.018 174.900 -0.021 0.000 1.200 439 G CA 1.478 46.570 45.100 -0.013 0.000 0.782 439 G HN 0.410 nan 8.290 nan 0.000 0.554 440 S N 0.954 116.644 115.700 -0.017 0.000 2.374 440 S HA -0.126 4.344 4.470 -0.001 0.000 0.227 440 S C 2.767 177.345 174.600 -0.037 0.000 1.037 440 S CA 1.508 59.696 58.200 -0.020 0.000 1.024 440 S CB -0.456 62.737 63.200 -0.012 0.000 0.861 440 S HN 0.635 nan 8.310 nan 0.000 0.456 441 A N 1.526 124.318 122.820 -0.048 0.000 1.877 441 A HA -0.068 4.252 4.320 -0.001 0.000 0.216 441 A C 2.241 179.765 177.584 -0.100 0.000 1.186 441 A CA 2.313 54.295 52.037 -0.091 0.000 0.620 441 A CB -1.252 17.685 19.000 -0.106 0.000 0.822 441 A HN 0.540 nan 8.150 nan 0.000 0.443 442 K N -0.378 119.979 120.400 -0.071 0.000 2.044 442 K HA -0.266 4.054 4.320 -0.001 0.000 0.210 442 K C 2.034 178.588 176.600 -0.078 0.000 1.049 442 K CA 2.188 58.433 56.287 -0.069 0.000 0.927 442 K CB -1.029 31.445 32.500 -0.043 0.000 0.713 442 K HN 0.765 nan 8.250 nan 0.000 0.443 443 Q N -0.798 118.964 119.800 -0.063 0.000 2.020 443 Q HA -0.003 4.337 4.340 -0.001 0.000 0.202 443 Q C 1.534 177.479 176.000 -0.090 0.000 0.982 443 Q CA 1.111 56.874 55.803 -0.066 0.000 0.838 443 Q CB -0.170 28.542 28.738 -0.043 0.000 0.899 443 Q HN 0.603 nan 8.270 nan 0.000 0.423 444 G N 1.015 109.771 108.800 -0.073 0.000 2.571 444 G HA2 0.450 4.410 3.960 -0.001 0.000 0.327 444 G HA3 0.450 4.410 3.960 -0.001 0.000 0.327 444 G C -0.689 174.175 174.900 -0.060 0.000 1.008 444 G CA -0.462 44.597 45.100 -0.068 0.000 1.136 444 G HN 0.145 nan 8.290 nan 0.000 0.444 445 R N 1.601 121.979 120.500 -0.204 0.000 3.062 445 R HA 0.108 4.448 4.340 -0.001 0.000 0.279 445 R C -2.522 173.555 176.300 -0.372 0.000 1.003 445 R CA -0.840 55.156 56.100 -0.175 0.000 0.872 445 R CB 0.715 30.909 30.300 -0.176 0.000 1.280 445 R HN 0.265 nan 8.270 nan 0.000 0.516 446 D N 2.369 122.562 120.400 -0.345 0.000 2.352 446 D HA 0.107 4.746 4.640 -0.001 0.000 0.245 446 D C 1.078 177.185 176.300 -0.322 0.000 1.224 446 D CA -0.339 53.454 54.000 -0.344 0.000 0.879 446 D CB 0.963 41.629 40.800 -0.223 0.000 1.057 446 D HN 0.542 nan 8.370 nan 0.000 0.491 447 R N 2.740 123.119 120.500 -0.201 0.000 2.276 447 R HA -0.058 4.281 4.340 -0.001 0.000 0.203 447 R C 1.741 178.001 176.300 -0.066 0.000 1.017 447 R CA 0.817 56.837 56.100 -0.133 0.000 1.010 447 R CB -0.346 29.899 30.300 -0.092 0.000 0.900 447 R HN 0.213 nan 8.270 nan 0.000 0.469 448 K N 1.708 122.096 120.400 -0.020 0.000 2.211 448 K HA -0.145 4.175 4.320 -0.001 0.000 0.204 448 K C 1.285 178.018 176.600 0.221 0.000 1.047 448 K CA 1.751 58.105 56.287 0.111 0.000 0.935 448 K CB -0.842 31.775 32.500 0.195 0.000 0.728 448 K HN 0.730 nan 8.250 nan 0.000 0.452 449 F N -1.413 118.572 119.950 0.059 0.000 3.033 449 F HA 0.286 4.813 4.527 -0.001 0.000 0.332 449 F C -0.583 175.300 175.800 0.138 0.000 1.266 449 F CA -0.862 57.188 58.000 0.083 0.000 0.998 449 F CB -0.138 38.907 39.000 0.076 0.000 1.438 449 F HN 0.133 nan 8.300 nan 0.000 0.501 450 Q N 1.936 121.555 119.800 -0.302 0.000 2.337 450 Q HA 0.876 5.215 4.340 -0.001 0.000 0.270 450 Q C -1.029 174.984 176.000 0.023 0.000 1.043 450 Q CA -1.142 54.602 55.803 -0.099 0.000 0.794 450 Q CB 2.710 31.310 28.738 -0.229 0.000 1.281 450 Q HN 0.305 nan 8.270 nan 0.000 0.446 451 A N 3.300 126.222 122.820 0.171 0.000 2.320 451 A HA 0.837 5.156 4.320 -0.001 0.000 0.334 451 A C -0.766 176.891 177.584 0.123 0.000 1.147 451 A CA -0.799 51.334 52.037 0.159 0.000 0.820 451 A CB 0.898 20.074 19.000 0.293 0.000 1.218 451 A HN 0.778 nan 8.150 nan 0.000 0.482 452 I N 1.010 121.625 120.570 0.076 0.000 2.498 452 I HA 0.413 4.583 4.170 -0.001 0.000 0.290 452 I C -0.980 175.170 176.117 0.055 0.000 1.032 452 I CA -0.290 61.048 61.300 0.064 0.000 1.073 452 I CB 1.976 39.982 38.000 0.010 0.000 1.251 452 I HN 0.557 nan 8.210 nan 0.000 0.426 453 L N 8.599 129.858 121.223 0.060 0.000 2.492 453 L HA 0.537 4.876 4.340 -0.001 0.000 0.258 453 L C -2.644 174.250 176.870 0.040 0.000 1.028 453 L CA -1.457 53.408 54.840 0.043 0.000 0.900 453 L CB 1.633 43.713 42.059 0.034 0.000 1.191 453 L HN 0.279 nan 8.230 nan 0.000 0.459 454 P HA 0.313 nan 4.420 nan 0.000 0.278 454 P C -1.169 176.137 177.300 0.009 0.000 1.238 454 P CA -0.127 62.986 63.100 0.022 0.000 0.794 454 P CB 1.025 32.733 31.700 0.014 0.000 0.955 455 L N 2.873 124.099 121.223 0.005 0.000 2.322 455 L HA 0.508 4.848 4.340 -0.001 0.000 0.281 455 L C 0.771 177.633 176.870 -0.014 0.000 1.014 455 L CA -0.736 54.096 54.840 -0.014 0.000 0.815 455 L CB 1.212 43.258 42.059 -0.021 0.000 1.247 455 L HN 0.129 nan 8.230 nan 0.000 0.421 456 R N 3.097 123.584 120.500 -0.021 0.000 2.235 456 R HA 0.543 4.883 4.340 -0.001 0.000 0.338 456 R C 0.447 176.734 176.300 -0.021 0.000 1.087 456 R CA -0.084 56.005 56.100 -0.017 0.000 0.948 456 R CB 0.683 30.972 30.300 -0.018 0.000 1.099 456 R HN 0.900 nan 8.270 nan 0.000 0.483 457 G N 3.011 111.803 108.800 -0.014 0.000 2.752 457 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.234 457 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.234 457 G C -0.651 174.234 174.900 -0.026 0.000 1.367 457 G CA -0.773 44.319 45.100 -0.013 0.000 0.879 457 G HN 0.506 nan 8.290 nan 0.000 0.563 458 K N -0.250 120.137 120.400 -0.022 0.000 2.489 458 K HA 0.284 4.603 4.320 -0.001 0.000 0.278 458 K C 0.780 177.333 176.600 -0.078 0.000 1.000 458 K CA -0.187 56.072 56.287 -0.046 0.000 1.012 458 K CB 0.957 33.450 32.500 -0.011 0.000 0.903 458 K HN 0.509 nan 8.250 nan 0.000 0.485 459 V N 4.712 124.556 119.914 -0.118 0.000 2.732 459 V HA 0.109 4.229 4.120 -0.001 0.000 0.297 459 V C 0.928 176.940 176.094 -0.136 0.000 1.060 459 V CA -0.650 61.568 62.300 -0.136 0.000 1.038 459 V CB 0.533 32.263 31.823 -0.154 0.000 1.003 459 V HN 0.530 nan 8.190 nan 0.000 0.481 460 I N 3.042 123.527 120.570 -0.142 0.000 2.815 460 I HA 0.022 4.192 4.170 -0.001 0.000 0.291 460 I C 0.832 176.889 176.117 -0.101 0.000 1.209 460 I CA 0.257 61.488 61.300 -0.114 0.000 1.431 460 I CB -0.095 37.822 38.000 -0.137 0.000 1.351 460 I HN 0.576 nan 8.210 nan 0.000 0.585 461 N N 4.693 123.360 118.700 -0.056 0.000 2.402 461 N HA 0.024 4.764 4.740 -0.001 0.000 0.252 461 N C 0.840 176.359 175.510 0.016 0.000 1.118 461 N CA -0.124 52.913 53.050 -0.022 0.000 0.945 461 N CB 0.902 39.388 38.487 -0.003 0.000 1.147 461 N HN 0.783 nan 8.380 nan 0.000 0.495 462 T N 0.301 114.894 114.554 0.065 0.000 3.148 462 T HA 0.160 4.510 4.350 -0.001 0.000 0.253 462 T C 1.339 176.150 174.700 0.186 0.000 1.134 462 T CA 0.388 62.582 62.100 0.157 0.000 1.051 462 T CB 0.098 69.169 68.868 0.338 0.000 0.959 462 T HN 0.378 nan 8.240 nan 0.000 0.525 463 A N 0.813 123.698 122.820 0.108 0.000 2.132 463 A HA 0.347 4.667 4.320 -0.001 0.000 0.213 463 A C 1.136 178.752 177.584 0.055 0.000 1.154 463 A CA 0.117 52.199 52.037 0.076 0.000 0.753 463 A CB 0.056 19.083 19.000 0.045 0.000 0.826 463 A HN 0.408 nan 8.150 nan 0.000 0.469 464 K N -0.007 120.422 120.400 0.048 0.000 2.756 464 K HA 0.572 4.891 4.320 -0.001 0.000 0.218 464 K C -1.155 175.461 176.600 0.026 0.000 1.057 464 K CA 0.291 56.597 56.287 0.031 0.000 1.056 464 K CB 0.837 33.351 32.500 0.022 0.000 1.235 464 K HN 0.474 nan 8.250 nan 0.000 0.547 465 A N 0.563 123.401 122.820 0.029 0.000 2.437 465 A HA 0.543 4.863 4.320 -0.001 0.000 0.296 465 A C -1.553 176.047 177.584 0.026 0.000 0.974 465 A CA -0.668 51.380 52.037 0.019 0.000 0.592 465 A CB 0.410 19.416 19.000 0.010 0.000 1.405 465 A HN 0.481 nan 8.150 nan 0.000 0.478 466 K N -0.485 119.924 120.400 0.015 0.000 2.267 466 K HA 0.766 5.085 4.320 -0.001 0.000 0.236 466 K C 0.759 177.368 176.600 0.015 0.000 1.030 466 K CA 0.215 56.514 56.287 0.020 0.000 0.930 466 K CB 0.258 32.764 32.500 0.011 0.000 1.182 466 K HN 1.674 nan 8.250 nan 0.000 0.474 467 M N 0.737 120.350 119.600 0.021 0.000 2.200 467 M HA 0.097 4.577 4.480 -0.001 0.000 0.265 467 M C 2.191 178.475 176.300 -0.027 0.000 1.066 467 M CA 2.270 57.573 55.300 0.004 0.000 1.127 467 M CB -0.716 31.900 32.600 0.026 0.000 1.379 467 M HN 0.861 nan 8.290 nan 0.000 0.420 468 A N 0.562 123.372 122.820 -0.016 0.000 1.859 468 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 468 A C 1.887 179.447 177.584 -0.039 0.000 1.198 468 A CA 2.350 54.373 52.037 -0.023 0.000 0.629 468 A CB -1.382 17.610 19.000 -0.014 0.000 0.830 468 A HN 0.629 nan 8.150 nan 0.000 0.446 469 D N 0.018 120.396 120.400 -0.036 0.000 2.133 469 D HA -0.176 4.464 4.640 -0.001 0.000 0.195 469 D C 1.963 178.218 176.300 -0.075 0.000 0.997 469 D CA 1.623 55.595 54.000 -0.046 0.000 0.840 469 D CB -0.438 40.341 40.800 -0.036 0.000 0.947 469 D HN 0.578 nan 8.370 nan 0.000 0.452 470 I N 0.966 121.482 120.570 -0.090 0.000 2.113 470 I HA -0.248 3.921 4.170 -0.001 0.000 0.238 470 I C 2.598 178.614 176.117 -0.168 0.000 1.070 470 I CA 0.924 62.133 61.300 -0.150 0.000 1.332 470 I CB -0.307 37.580 38.000 -0.189 0.000 1.044 470 I HN -0.045 nan 8.210 nan 0.000 0.402 471 L N 0.942 122.085 121.223 -0.134 0.000 2.201 471 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 471 L C 2.882 179.699 176.870 -0.088 0.000 1.105 471 L CA 1.357 56.130 54.840 -0.112 0.000 0.775 471 L CB -0.946 41.066 42.059 -0.079 0.000 0.913 471 L HN 0.253 nan 8.230 nan 0.000 0.440 472 K N 0.248 120.602 120.400 -0.075 0.000 2.555 472 K HA -0.062 4.258 4.320 -0.001 0.000 0.193 472 K C 0.776 177.332 176.600 -0.072 0.000 1.032 472 K CA 0.507 56.757 56.287 -0.061 0.000 1.004 472 K CB -0.859 31.613 32.500 -0.047 0.000 0.804 472 K HN 0.371 nan 8.250 nan 0.000 0.496 473 N N 1.116 119.756 118.700 -0.101 0.000 2.458 473 N HA 0.002 4.742 4.740 -0.001 0.000 0.270 473 N C 0.275 175.719 175.510 -0.111 0.000 1.102 473 N CA 0.049 53.032 53.050 -0.111 0.000 0.967 473 N CB 1.033 39.431 38.487 -0.148 0.000 1.078 473 N HN 0.388 nan 8.380 nan 0.000 0.471 474 E N 2.533 122.682 120.200 -0.086 0.000 2.058 474 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 474 E C 1.044 177.593 176.600 -0.086 0.000 0.997 474 E CA 1.360 57.717 56.400 -0.071 0.000 0.801 474 E CB 0.196 29.865 29.700 -0.052 0.000 0.746 474 E HN 0.685 nan 8.360 nan 0.000 0.450 475 E N 0.952 121.087 120.200 -0.108 0.000 2.038 475 E HA -0.184 4.166 4.350 -0.001 0.000 0.195 475 E C 2.316 178.805 176.600 -0.184 0.000 1.000 475 E CA 0.828 57.153 56.400 -0.125 0.000 0.803 475 E CB -0.439 29.179 29.700 -0.137 0.000 0.750 475 E HN 0.342 nan 8.360 nan 0.000 0.448 476 I N 1.857 122.256 120.570 -0.284 0.000 2.163 476 I HA -0.342 3.828 4.170 -0.001 0.000 0.243 476 I C 2.688 178.671 176.117 -0.223 0.000 1.085 476 I CA 1.766 62.812 61.300 -0.424 0.000 1.347 476 I CB -1.446 36.218 38.000 -0.561 0.000 1.044 476 I HN 0.202 nan 8.210 nan 0.000 0.408 477 N N 1.019 119.633 118.700 -0.144 0.000 2.120 477 N HA -0.223 4.516 4.740 -0.001 0.000 0.188 477 N C 1.930 177.429 175.510 -0.018 0.000 1.024 477 N CA 2.339 55.350 53.050 -0.064 0.000 0.852 477 N CB -1.304 37.151 38.487 -0.054 0.000 1.003 477 N HN 0.614 nan 8.380 nan 0.000 0.424 478 T N -2.377 112.162 114.554 -0.025 0.000 2.821 478 T HA -0.072 4.277 4.350 -0.001 0.000 0.267 478 T C 2.134 176.861 174.700 0.044 0.000 1.046 478 T CA 1.539 63.645 62.100 0.011 0.000 1.139 478 T CB -0.370 68.500 68.868 0.002 0.000 0.871 478 T HN 0.487 nan 8.240 nan 0.000 0.454 479 M N 0.630 120.250 119.600 0.035 0.000 2.065 479 M HA 0.008 4.488 4.480 -0.001 0.000 0.259 479 M C 2.418 178.825 176.300 0.178 0.000 1.069 479 M CA 1.915 57.282 55.300 0.112 0.000 1.110 479 M CB -0.549 32.126 32.600 0.124 0.000 1.328 479 M HN 0.269 nan 8.290 nan 0.000 0.405 480 I N -0.776 119.891 120.570 0.160 0.000 2.127 480 I HA -0.348 3.822 4.170 -0.001 0.000 0.241 480 I C 3.029 179.241 176.117 0.159 0.000 1.075 480 I CA 2.283 63.705 61.300 0.202 0.000 1.334 480 I CB -1.366 36.728 38.000 0.157 0.000 1.040 480 I HN 0.465 nan 8.210 nan 0.000 0.405 481 Y N 1.594 121.959 120.300 0.108 0.000 2.128 481 Y HA -0.335 4.214 4.550 -0.001 0.000 0.284 481 Y C 3.064 179.038 175.900 0.123 0.000 1.154 481 Y CA 2.506 60.661 58.100 0.093 0.000 1.149 481 Y CB -1.865 36.633 38.460 0.062 0.000 0.976 481 Y HN 0.469 nan 8.280 nan 0.000 0.505 482 T N -1.808 112.834 114.554 0.146 0.000 2.759 482 T HA -0.198 4.152 4.350 -0.001 0.000 0.269 482 T C 1.869 176.774 174.700 0.342 0.000 1.042 482 T CA 1.772 64.001 62.100 0.215 0.000 1.140 482 T CB -0.797 68.185 68.868 0.189 0.000 0.864 482 T HN 0.595 nan 8.240 nan 0.000 0.455 483 I N 1.012 121.760 120.570 0.296 0.000 2.286 483 I HA 0.202 4.372 4.170 -0.001 0.000 0.245 483 I C 2.384 178.633 176.117 0.220 0.000 1.104 483 I CA 1.397 62.904 61.300 0.345 0.000 1.397 483 I CB -0.500 37.685 38.000 0.308 0.000 1.072 483 I HN 0.698 nan 8.210 nan 0.000 0.417 484 G N -0.273 108.616 108.800 0.149 0.000 3.626 484 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.241 484 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.241 484 G C 1.242 176.144 174.900 0.002 0.000 1.824 484 G CA 0.218 45.352 45.100 0.056 0.000 1.511 484 G HN 0.480 nan 8.290 nan 0.000 0.600 485 A N -0.047 122.701 122.820 -0.120 0.000 1.853 485 A HA 0.207 4.526 4.320 -0.001 0.000 0.255 485 A C 2.824 180.325 177.584 -0.138 0.000 2.273 485 A CA 4.206 56.032 52.037 -0.351 0.000 0.797 485 A CB -1.033 17.287 19.000 -1.135 0.000 0.844 485 A HN 3.004 nan 8.150 nan 0.000 0.520 486 G N -3.271 105.574 108.800 0.075 0.000 2.253 486 G HA2 0.432 4.392 3.960 -0.001 0.000 0.190 486 G HA3 0.432 4.392 3.960 -0.001 0.000 0.190 486 G C 0.293 175.394 174.900 0.336 0.000 1.274 486 G CA 1.108 46.301 45.100 0.154 0.000 1.275 486 G HN 2.508 nan 8.290 nan 0.000 0.518 491 F N 1.925 121.887 119.950 0.021 0.000 2.087 491 F HA -0.249 4.277 4.527 -0.000 0.000 0.299 491 F C 1.614 177.420 175.800 0.010 0.000 1.100 491 F CA 2.769 60.781 58.000 0.019 0.000 1.226 491 F CB 0.217 39.218 39.000 0.001 0.000 0.983 491 F HN 0.525 nan 8.300 nan 0.000 0.479 492 S N -1.137 114.504 115.700 -0.098 0.000 3.486 492 S HA -0.241 4.228 4.470 -0.001 0.000 0.632 492 S C -0.329 173.965 174.600 -0.510 0.000 2.553 492 S CA 0.801 58.859 58.200 -0.236 0.000 2.974 492 S CB -1.203 61.845 63.200 -0.254 0.000 0.320 492 S HN 0.504 nan 8.310 nan 0.000 1.613 493 I N -0.276 119.999 120.570 -0.492 0.000 3.335 493 I HA 0.324 4.494 4.170 -0.001 0.000 0.325 493 I C 0.095 176.025 176.117 -0.312 0.000 1.343 493 I CA -0.947 60.044 61.300 -0.516 0.000 0.987 493 I CB 0.083 37.995 38.000 -0.146 0.000 1.216 493 I HN 0.791 nan 8.210 nan 0.000 0.437 497 N N -0.753 117.946 118.700 -0.002 0.000 1.848 497 N HA 0.124 4.863 4.740 -0.001 0.000 0.236 497 N C -1.165 174.160 175.510 -0.309 0.000 1.427 497 N CA 0.619 53.606 53.050 -0.106 0.000 0.732 497 N CB 0.370 38.817 38.487 -0.067 0.000 1.067 497 N HN 0.627 nan 8.380 nan 0.000 0.540 498 Y N -0.156 120.176 120.300 0.052 0.000 2.581 498 Y HA 0.309 4.859 4.550 -0.000 0.000 0.345 498 Y C 0.426 176.401 175.900 0.126 0.000 1.036 498 Y CA -0.945 57.210 58.100 0.091 0.000 1.042 498 Y CB 1.759 40.278 38.460 0.100 0.000 1.289 498 Y HN -0.183 nan 8.280 nan 0.000 0.471 499 D N 0.308 120.893 120.400 0.308 0.000 2.363 499 D HA 0.184 4.824 4.640 -0.001 0.000 0.214 499 D C -0.754 175.753 176.300 0.345 0.000 1.093 499 D CA 0.409 54.624 54.000 0.358 0.000 0.837 499 D CB 0.239 41.160 40.800 0.202 0.000 0.948 499 D HN 0.414 nan 8.370 nan 0.000 0.507 500 K N 0.302 120.867 120.400 0.275 0.000 2.571 500 K HA 0.365 4.684 4.320 -0.001 0.000 0.252 500 K C -1.290 175.353 176.600 0.072 0.000 0.956 500 K CA -0.500 55.874 56.287 0.144 0.000 0.822 500 K CB 2.067 34.480 32.500 -0.144 0.000 1.286 500 K HN -0.021 nan 8.250 nan 0.000 0.439 501 I N 5.052 125.662 120.570 0.066 0.000 2.354 501 I HA 0.402 4.572 4.170 -0.001 0.000 0.286 501 I C -0.563 175.515 176.117 -0.065 0.000 1.007 501 I CA -0.708 60.541 61.300 -0.085 0.000 1.167 501 I CB 1.058 38.937 38.000 -0.201 0.000 1.320 501 I HN 0.407 nan 8.210 nan 0.000 0.458 502 I N 7.266 127.722 120.570 -0.190 0.000 2.389 502 I HA 0.400 4.570 4.170 -0.001 0.000 0.288 502 I C -0.235 175.790 176.117 -0.153 0.000 0.999 502 I CA -0.495 60.660 61.300 -0.241 0.000 1.129 502 I CB 1.890 39.477 38.000 -0.688 0.000 1.288 502 I HN 0.394 nan 8.210 nan 0.000 0.444 503 I N 6.963 127.522 120.570 -0.019 0.000 2.325 503 I HA 0.355 4.525 4.170 -0.001 0.000 0.291 503 I C -0.121 176.027 176.117 0.051 0.000 1.019 503 I CA -0.087 61.243 61.300 0.051 0.000 1.302 503 I CB 1.085 39.143 38.000 0.098 0.000 1.401 503 I HN 0.537 nan 8.210 nan 0.000 0.485 504 M N 8.124 127.775 119.600 0.084 0.000 2.093 504 M HA 0.437 4.916 4.480 -0.001 0.000 0.297 504 M C -0.601 175.750 176.300 0.085 0.000 0.938 504 M CA -0.129 55.237 55.300 0.111 0.000 0.920 504 M CB 1.362 34.093 32.600 0.217 0.000 1.517 504 M HN 0.751 nan 8.290 nan 0.000 0.427 505 T N -0.119 114.472 114.554 0.063 0.000 2.716 505 T HA 0.540 4.890 4.350 -0.001 0.000 0.286 505 T C -0.755 173.962 174.700 0.028 0.000 1.052 505 T CA -0.923 61.203 62.100 0.044 0.000 1.024 505 T CB 1.248 70.141 68.868 0.041 0.000 1.349 505 T HN 0.504 nan 8.240 nan 0.000 0.525 506 D N 1.076 121.487 120.400 0.020 0.000 2.399 506 D HA 0.447 5.086 4.640 -0.001 0.000 0.241 506 D C 0.224 176.530 176.300 0.010 0.000 1.133 506 D CA -0.043 53.962 54.000 0.007 0.000 0.890 506 D CB 0.900 41.707 40.800 0.011 0.000 1.201 506 D HN 0.856 nan 8.370 nan 0.000 0.432 507 A N 2.516 125.333 122.820 -0.006 0.000 3.037 507 A HA 0.336 4.656 4.320 -0.001 0.000 0.272 507 A C -0.328 177.253 177.584 -0.005 0.000 1.723 507 A CA -0.365 51.670 52.037 -0.004 0.000 1.413 507 A CB -0.655 18.327 19.000 -0.030 0.000 1.112 507 A HN 0.519 nan 8.150 nan 0.000 0.606 508 D N -1.863 118.543 120.400 0.010 0.000 2.752 508 D HA 0.303 4.943 4.640 -0.001 0.000 0.313 508 D C 1.022 177.336 176.300 0.023 0.000 1.225 508 D CA 0.254 54.260 54.000 0.010 0.000 0.976 508 D CB -0.152 40.652 40.800 0.007 0.000 1.443 508 D HN 0.089 nan 8.370 nan 0.000 0.515 509 T N -2.805 111.760 114.554 0.018 0.000 2.746 509 T HA -0.170 4.180 4.350 -0.001 0.000 0.267 509 T C 0.912 175.640 174.700 0.047 0.000 1.039 509 T CA 1.599 63.711 62.100 0.021 0.000 1.142 509 T CB -0.523 68.343 68.868 -0.004 0.000 0.866 509 T HN 0.392 nan 8.240 nan 0.000 0.444 510 D N 1.341 121.769 120.400 0.047 0.000 2.183 510 D HA 0.022 4.661 4.640 -0.001 0.000 0.203 510 D C 2.416 178.772 176.300 0.093 0.000 0.969 510 D CA 1.202 55.252 54.000 0.084 0.000 0.842 510 D CB -0.585 40.252 40.800 0.061 0.000 0.957 510 D HN 0.605 nan 8.370 nan 0.000 0.484 511 G N 1.351 110.186 108.800 0.059 0.000 2.418 511 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.217 511 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.217 511 G C 1.769 176.704 174.900 0.059 0.000 1.158 511 G CA 1.091 46.221 45.100 0.048 0.000 0.771 511 G HN 0.346 nan 8.290 nan 0.000 0.545 512 A N 0.054 122.915 122.820 0.068 0.000 1.877 512 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 512 A C 2.071 179.719 177.584 0.106 0.000 1.186 512 A CA 1.889 53.970 52.037 0.073 0.000 0.620 512 A CB -0.962 18.078 19.000 0.066 0.000 0.822 512 A HN 0.581 nan 8.150 nan 0.000 0.443 513 H N -0.595 118.477 119.070 0.003 0.000 2.319 513 H HA -0.133 4.423 4.556 -0.000 0.000 0.297 513 H C 2.007 177.335 175.328 -0.001 0.000 1.097 513 H CA 1.822 57.867 56.048 -0.004 0.000 1.285 513 H CB -0.076 29.681 29.762 -0.008 0.000 1.368 513 H HN 0.468 nan 8.280 nan 0.000 0.495 514 I N 0.920 121.458 120.570 -0.052 0.000 2.286 514 I HA -0.291 3.879 4.170 -0.001 0.000 0.248 514 I C 2.625 178.710 176.117 -0.053 0.000 1.115 514 I CA 1.202 62.438 61.300 -0.107 0.000 1.392 514 I CB -0.175 37.800 38.000 -0.042 0.000 1.065 514 I HN 0.403 nan 8.210 nan 0.000 0.418 515 Q N -0.281 119.520 119.800 0.001 0.000 2.084 515 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 515 Q C 2.235 178.246 176.000 0.017 0.000 0.978 515 Q CA 2.015 57.836 55.803 0.029 0.000 0.844 515 Q CB -0.394 28.370 28.738 0.044 0.000 0.898 515 Q HN 0.444 nan 8.270 nan 0.000 0.426 516 T N 1.544 116.096 114.554 -0.003 0.000 2.665 516 T HA -0.156 4.194 4.350 -0.001 0.000 0.268 516 T C 1.856 176.532 174.700 -0.039 0.000 1.035 516 T CA 1.169 63.260 62.100 -0.014 0.000 1.151 516 T CB -0.252 68.626 68.868 0.016 0.000 0.862 516 T HN 0.156 nan 8.240 nan 0.000 0.438 517 L N 0.035 121.195 121.223 -0.104 0.000 2.056 517 L HA -0.022 4.318 4.340 -0.001 0.000 0.207 517 L C 2.432 179.274 176.870 -0.046 0.000 1.078 517 L CA 1.034 55.806 54.840 -0.112 0.000 0.749 517 L CB -0.461 41.462 42.059 -0.228 0.000 0.901 517 L HN 0.236 nan 8.230 nan 0.000 0.433 518 L N -0.889 120.315 121.223 -0.031 0.000 2.044 518 L HA -0.193 4.147 4.340 -0.001 0.000 0.205 518 L C 2.451 179.357 176.870 0.060 0.000 1.075 518 L CA 1.071 55.900 54.840 -0.018 0.000 0.747 518 L CB -0.417 41.678 42.059 0.060 0.000 0.903 518 L HN 0.196 nan 8.230 nan 0.000 0.435 519 L N -0.426 120.875 121.223 0.130 0.000 2.042 519 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 519 L C 2.855 179.805 176.870 0.134 0.000 1.076 519 L CA 1.933 56.876 54.840 0.171 0.000 0.749 519 L CB -1.246 40.869 42.059 0.092 0.000 0.893 519 L HN 0.497 nan 8.230 nan 0.000 0.432 520 T N -2.126 112.477 114.554 0.081 0.000 2.720 520 T HA -0.309 4.041 4.350 -0.001 0.000 0.268 520 T C 1.701 176.498 174.700 0.161 0.000 1.037 520 T CA 1.557 63.722 62.100 0.108 0.000 1.144 520 T CB -0.880 68.028 68.868 0.067 0.000 0.864 520 T HN 0.376 nan 8.240 nan 0.000 0.444 521 F N 1.234 121.164 119.950 -0.033 0.000 2.051 521 F HA 0.008 4.534 4.527 -0.001 0.000 0.296 521 F C 1.907 177.699 175.800 -0.014 0.000 1.122 521 F CA 1.173 59.143 58.000 -0.050 0.000 1.201 521 F CB -0.344 38.488 39.000 -0.280 0.000 0.978 521 F HN 0.060 nan 8.300 nan 0.000 0.472 522 F N -0.057 119.705 119.950 -0.312 0.000 2.126 522 F HA -0.203 4.324 4.527 -0.001 0.000 0.299 522 F C 2.330 177.933 175.800 -0.329 0.000 1.096 522 F CA 1.651 59.377 58.000 -0.456 0.000 1.255 522 F CB -1.661 37.221 39.000 -0.195 0.000 0.997 522 F HN 0.156 nan 8.300 nan 0.000 0.479 523 Y N 1.376 121.630 120.300 -0.077 0.000 2.097 523 Y HA -0.262 4.287 4.550 -0.000 0.000 0.282 523 Y C 2.570 178.331 175.900 -0.232 0.000 1.152 523 Y CA 1.822 59.844 58.100 -0.130 0.000 1.136 523 Y CB -0.305 38.102 38.460 -0.089 0.000 0.975 523 Y HN -0.169 nan 8.280 nan 0.000 0.498 524 R N -1.012 119.267 120.500 -0.369 0.000 2.075 524 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 524 R C 1.980 177.715 176.300 -0.942 0.000 1.126 524 R CA 2.033 57.725 56.100 -0.680 0.000 0.963 524 R CB -1.130 28.834 30.300 -0.560 0.000 0.858 524 R HN 0.489 nan 8.270 nan 0.000 0.435 525 Y N -0.334 119.737 120.300 -0.382 0.000 2.382 525 Y HA 0.234 4.784 4.550 -0.001 0.000 0.292 525 Y C 1.908 177.519 175.900 -0.481 0.000 1.151 525 Y CA 0.144 58.033 58.100 -0.351 0.000 1.198 525 Y CB -0.118 38.200 38.460 -0.237 0.000 1.195 525 Y HN -0.204 nan 8.280 nan 0.000 0.530 526 M N 1.351 120.625 119.600 -0.543 0.000 2.752 526 M HA 0.080 4.560 4.480 -0.001 0.000 0.216 526 M C 1.610 177.441 176.300 -0.781 0.000 1.261 526 M CA 0.350 55.091 55.300 -0.931 0.000 1.020 526 M CB -0.167 32.027 32.600 -0.676 0.000 1.686 526 M HN 0.237 nan 8.290 nan 0.000 0.447 527 R N 1.603 121.774 120.500 -0.549 0.000 2.133 527 R HA -0.159 4.181 4.340 -0.001 0.000 0.247 527 R C -0.945 175.197 176.300 -0.265 0.000 1.151 527 R CA 1.786 57.658 56.100 -0.380 0.000 0.971 527 R CB -0.899 29.160 30.300 -0.402 0.000 0.866 527 R HN 0.262 nan 8.270 nan 0.000 0.447 528 P HA -0.134 nan 4.420 nan 0.000 0.221 528 P C 1.228 178.517 177.300 -0.018 0.000 1.150 528 P CA 0.844 63.913 63.100 -0.051 0.000 0.800 528 P CB -0.057 31.724 31.700 0.136 0.000 0.787 529 L N -0.645 120.498 121.223 -0.134 0.000 2.013 529 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 529 L C 2.185 179.049 176.870 -0.010 0.000 1.073 529 L CA 1.994 56.797 54.840 -0.061 0.000 0.753 529 L CB -0.909 41.028 42.059 -0.204 0.000 0.890 529 L HN -0.068 nan 8.230 nan 0.000 0.432 530 V N -0.540 119.321 119.914 -0.089 0.000 2.358 530 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 530 V C 2.270 178.344 176.094 -0.033 0.000 1.047 530 V CA 1.641 63.900 62.300 -0.069 0.000 1.035 530 V CB -0.530 31.268 31.823 -0.042 0.000 0.658 530 V HN 0.447 nan 8.190 nan 0.000 0.452 531 E N 0.750 120.942 120.200 -0.012 0.000 2.077 531 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 531 E C 2.016 178.629 176.600 0.022 0.000 0.989 531 E CA 1.318 57.719 56.400 0.002 0.000 0.800 531 E CB -0.345 29.357 29.700 0.003 0.000 0.746 531 E HN 0.577 nan 8.360 nan 0.000 0.452 532 A N 0.407 123.280 122.820 0.088 0.000 2.261 532 A HA 0.233 4.553 4.320 -0.001 0.000 0.208 532 A C 1.412 179.012 177.584 0.028 0.000 1.223 532 A CA 0.659 52.777 52.037 0.135 0.000 0.833 532 A CB -0.805 18.386 19.000 0.318 0.000 0.830 532 A HN 0.310 nan 8.150 nan 0.000 0.483 533 G N -1.074 107.698 108.800 -0.046 0.000 2.273 533 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.280 533 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.280 533 G C 0.282 175.004 174.900 -0.296 0.000 1.047 533 G CA 0.886 45.865 45.100 -0.202 0.000 0.869 533 G HN 0.780 nan 8.290 nan 0.000 0.502 534 H N -1.682 117.319 119.070 -0.114 0.000 2.553 534 H HA 0.372 4.928 4.556 -0.001 0.000 0.265 534 H C 1.119 176.437 175.328 -0.016 0.000 0.964 534 H CA 0.689 56.749 56.048 0.020 0.000 1.156 534 H CB 0.775 30.560 29.762 0.038 0.000 1.411 534 H HN 0.333 nan 8.280 nan 0.000 0.558 535 V N 1.666 121.471 119.914 -0.181 0.000 2.370 535 V HA 0.224 4.344 4.120 -0.001 0.000 0.283 535 V C -0.751 175.153 176.094 -0.317 0.000 1.023 535 V CA -0.675 61.511 62.300 -0.190 0.000 0.857 535 V CB 0.461 32.129 31.823 -0.259 0.000 0.985 535 V HN 0.209 nan 8.190 nan 0.000 0.443 536 Y N 4.152 124.384 120.300 -0.114 0.000 2.587 536 Y HA 0.724 5.273 4.550 -0.001 0.000 0.337 536 Y C 0.095 175.951 175.900 -0.075 0.000 1.065 536 Y CA -1.117 56.928 58.100 -0.092 0.000 1.126 536 Y CB 2.058 40.452 38.460 -0.110 0.000 1.279 536 Y HN 0.377 nan 8.280 nan 0.000 0.489 537 I N 1.450 122.085 120.570 0.109 0.000 2.545 537 I HA 0.621 4.791 4.170 -0.001 0.000 0.292 537 I C -0.621 175.539 176.117 0.071 0.000 1.040 537 I CA -1.015 60.326 61.300 0.069 0.000 1.068 537 I CB 1.930 39.962 38.000 0.053 0.000 1.251 537 I HN 0.680 nan 8.210 nan 0.000 0.424 538 A N 6.797 129.654 122.820 0.063 0.000 2.295 538 A HA 0.818 5.138 4.320 -0.001 0.000 0.318 538 A C -0.633 177.017 177.584 0.110 0.000 1.134 538 A CA -0.468 51.616 52.037 0.078 0.000 0.827 538 A CB 0.716 19.775 19.000 0.097 0.000 1.136 538 A HN 0.717 nan 8.150 nan 0.000 0.493 539 L N 2.821 124.136 121.223 0.152 0.000 2.356 539 L HA 0.319 4.659 4.340 -0.001 0.000 0.264 539 L C -2.419 174.706 176.870 0.424 0.000 1.029 539 L CA -1.796 53.199 54.840 0.259 0.000 0.897 539 L CB 1.247 43.457 42.059 0.251 0.000 1.256 539 L HN 0.419 nan 8.230 nan 0.000 0.444 540 P HA 0.129 nan 4.420 nan 0.000 0.269 540 P C -2.441 174.738 177.300 -0.202 0.000 1.209 540 P CA -1.102 62.009 63.100 0.018 0.000 0.776 540 P CB -0.151 31.496 31.700 -0.088 0.000 0.876 541 P HA 0.130 nan 4.420 nan 0.000 0.275 541 P C 0.304 177.254 177.300 -0.584 0.000 1.228 541 P CA 0.120 62.431 63.100 -1.316 0.000 0.786 541 P CB 0.643 31.613 31.700 -1.218 0.000 0.927 542 L N 0.616 121.533 121.223 -0.511 0.000 2.477 542 L HA 0.164 4.504 4.340 -0.001 0.000 0.220 542 L C 0.155 176.652 176.870 -0.622 0.000 1.106 542 L CA 0.664 55.185 54.840 -0.532 0.000 0.851 542 L CB -0.384 41.231 42.059 -0.740 0.000 0.994 542 L HN 0.347 nan 8.230 nan 0.000 0.462 543 Y N -0.708 119.582 120.300 -0.015 0.000 2.492 543 Y HA 0.524 5.074 4.550 -0.001 0.000 0.346 543 Y C -0.296 175.556 175.900 -0.081 0.000 0.997 543 Y CA -1.096 56.967 58.100 -0.062 0.000 1.025 543 Y CB 1.793 40.192 38.460 -0.102 0.000 1.263 543 Y HN -0.228 nan 8.280 nan 0.000 0.454 544 K N 2.299 122.653 120.400 -0.077 0.000 2.324 544 K HA 0.721 5.041 4.320 -0.001 0.000 0.253 544 K C -1.612 174.835 176.600 -0.256 0.000 0.932 544 K CA -0.854 55.272 56.287 -0.269 0.000 0.799 544 K CB 1.482 33.787 32.500 -0.325 0.000 1.154 544 K HN 0.739 nan 8.250 nan 0.000 0.425 545 M N 2.455 121.859 119.600 -0.326 0.000 2.364 545 M HA 0.377 4.857 4.480 -0.001 0.000 0.334 545 M C -1.400 174.904 176.300 0.007 0.000 1.107 545 M CA -0.052 55.087 55.300 -0.269 0.000 0.988 545 M CB 1.972 34.149 32.600 -0.704 0.000 1.673 545 M HN 0.616 nan 8.290 nan 0.000 0.441 546 S N 1.920 117.713 115.700 0.155 0.000 2.548 546 S HA 1.062 5.532 4.470 -0.001 0.000 0.276 546 S C -0.856 173.845 174.600 0.168 0.000 1.129 546 S CA -0.517 57.802 58.200 0.199 0.000 0.931 546 S CB 1.660 64.891 63.200 0.053 0.000 1.068 546 S HN 0.973 nan 8.310 nan 0.000 0.480 550 G N 1.604 110.405 108.800 0.001 0.000 2.561 550 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.289 550 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.289 550 G C 1.229 176.132 174.900 0.006 0.000 1.169 550 G CA 1.352 46.455 45.100 0.004 0.000 0.980 550 G HN 1.484 nan 8.290 nan 0.000 0.550 551 K N 1.349 121.751 120.400 0.005 0.000 2.152 551 K HA -0.048 4.272 4.320 -0.001 0.000 0.206 551 K C 1.659 178.262 176.600 0.005 0.000 1.048 551 K CA 2.070 58.361 56.287 0.007 0.000 0.933 551 K CB -0.080 32.423 32.500 0.005 0.000 0.721 551 K HN 0.566 nan 8.250 nan 0.000 0.447 552 K N 0.775 121.174 120.400 -0.002 0.000 2.526 552 K HA 0.152 4.471 4.320 -0.001 0.000 0.214 552 K C -1.278 175.313 176.600 -0.014 0.000 1.088 552 K CA -0.205 56.077 56.287 -0.008 0.000 1.058 552 K CB 0.684 33.175 32.500 -0.016 0.000 1.653 552 K HN 0.006 nan 8.250 nan 0.000 0.521 553 E N 2.296 122.495 120.200 -0.003 0.000 2.171 553 E HA 0.163 4.513 4.350 -0.001 0.000 0.271 553 E C -0.939 175.664 176.600 0.005 0.000 0.916 553 E CA -0.538 55.861 56.400 -0.002 0.000 0.774 553 E CB 1.126 30.833 29.700 0.012 0.000 1.128 553 E HN 0.342 nan 8.360 nan 0.000 0.403 554 E N 2.346 122.538 120.200 -0.013 0.000 2.207 554 E HA 0.495 4.845 4.350 -0.001 0.000 0.270 554 E C -1.043 175.621 176.600 0.108 0.000 0.927 554 E CA -0.932 55.468 56.400 -0.001 0.000 0.799 554 E CB 2.395 32.009 29.700 -0.143 0.000 1.172 554 E HN 0.239 nan 8.360 nan 0.000 0.404 555 V N 0.613 120.632 119.914 0.175 0.000 2.888 555 V HA 0.724 4.844 4.120 -0.001 0.000 0.309 555 V C -0.793 175.387 176.094 0.143 0.000 1.114 555 V CA -0.682 61.710 62.300 0.152 0.000 0.940 555 V CB 2.008 33.822 31.823 -0.015 0.000 1.021 555 V HN 0.848 nan 8.190 nan 0.000 0.426 556 A N 3.483 126.260 122.820 -0.072 0.000 2.430 556 A HA 0.985 5.305 4.320 -0.001 0.000 0.300 556 A C -1.992 175.349 177.584 -0.405 0.000 1.124 556 A CA -0.501 51.466 52.037 -0.116 0.000 0.766 556 A CB 1.653 20.568 19.000 -0.141 0.000 1.328 556 A HN 0.708 nan 8.150 nan 0.000 0.424 557 Y N -0.617 119.705 120.300 0.037 0.000 2.485 557 Y HA 0.707 5.256 4.550 -0.001 0.000 0.345 557 Y C 0.425 176.341 175.900 0.028 0.000 0.998 557 Y CA -0.310 57.774 58.100 -0.025 0.000 1.059 557 Y CB 2.357 40.761 38.460 -0.095 0.000 1.234 557 Y HN 0.961 nan 8.280 nan 0.000 0.461 558 A N 1.715 124.578 122.820 0.071 0.000 2.475 558 A HA 0.544 4.863 4.320 -0.001 0.000 0.301 558 A C -0.769 176.917 177.584 0.170 0.000 1.059 558 A CA -0.739 51.444 52.037 0.244 0.000 0.710 558 A CB 1.072 20.166 19.000 0.158 0.000 1.288 558 A HN 1.022 nan 8.150 nan 0.000 0.408 559 W N 0.897 122.319 121.300 0.202 0.000 3.058 559 W HA 0.150 4.810 4.660 -0.001 0.000 0.306 559 W C 0.385 177.023 176.519 0.198 0.000 1.188 559 W CA 0.875 58.323 57.345 0.172 0.000 1.651 559 W CB 0.738 30.255 29.460 0.094 0.000 1.051 559 W HN 0.919 nan 8.180 nan 0.000 0.592 560 T N -3.572 111.225 114.554 0.405 0.000 2.843 560 T HA 0.115 4.464 4.350 -0.001 0.000 0.302 560 T C 0.927 175.733 174.700 0.177 0.000 1.232 560 T CA -0.413 61.855 62.100 0.280 0.000 1.009 560 T CB 2.047 71.035 68.868 0.200 0.000 1.254 560 T HN -0.056 nan 8.240 nan 0.000 0.504 561 D N 1.577 122.054 120.400 0.128 0.000 2.303 561 D HA -0.253 4.387 4.640 -0.001 0.000 0.190 561 D C 2.054 178.350 176.300 -0.007 0.000 1.011 561 D CA 2.199 56.220 54.000 0.034 0.000 0.860 561 D CB -1.287 39.541 40.800 0.046 0.000 0.961 561 D HN 0.792 nan 8.370 nan 0.000 0.453 562 G N 0.689 109.505 108.800 0.028 0.000 2.404 562 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.215 562 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.215 562 G C 1.600 176.507 174.900 0.012 0.000 1.174 562 G CA 0.816 45.926 45.100 0.016 0.000 0.780 562 G HN 0.384 nan 8.290 nan 0.000 0.537 563 E N -0.203 120.027 120.200 0.051 0.000 2.118 563 E HA -0.101 4.249 4.350 -0.001 0.000 0.195 563 E C 2.434 179.033 176.600 -0.002 0.000 0.992 563 E CA 0.405 56.845 56.400 0.066 0.000 0.804 563 E CB -0.158 29.645 29.700 0.172 0.000 0.741 563 E HN 0.216 nan 8.360 nan 0.000 0.458 564 L N 1.393 122.572 121.223 -0.073 0.000 2.017 564 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 564 L C 2.638 179.412 176.870 -0.160 0.000 1.073 564 L CA 2.531 57.244 54.840 -0.212 0.000 0.745 564 L CB -1.411 40.364 42.059 -0.473 0.000 0.894 564 L HN 0.200 nan 8.230 nan 0.000 0.432 565 E N -0.157 119.975 120.200 -0.114 0.000 2.070 565 E HA -0.312 4.038 4.350 -0.001 0.000 0.197 565 E C 2.063 178.633 176.600 -0.050 0.000 1.004 565 E CA 2.333 58.689 56.400 -0.074 0.000 0.805 565 E CB -1.240 28.433 29.700 -0.046 0.000 0.744 565 E HN 0.684 nan 8.360 nan 0.000 0.451 566 E N 0.571 120.751 120.200 -0.032 0.000 2.033 566 E HA -0.125 4.224 4.350 -0.001 0.000 0.199 566 E C 2.292 178.877 176.600 -0.025 0.000 1.011 566 E CA 1.462 57.855 56.400 -0.011 0.000 0.815 566 E CB -0.878 28.828 29.700 0.010 0.000 0.755 566 E HN 0.572 nan 8.360 nan 0.000 0.451 567 L N -0.340 120.837 121.223 -0.076 0.000 2.012 567 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 567 L C 3.390 180.174 176.870 -0.144 0.000 1.073 567 L CA 2.287 57.025 54.840 -0.171 0.000 0.748 567 L CB -0.715 41.154 42.059 -0.318 0.000 0.891 567 L HN 0.579 nan 8.230 nan 0.000 0.431 568 R N 0.564 120.992 120.500 -0.119 0.000 2.091 568 R HA -0.210 4.129 4.340 -0.001 0.000 0.238 568 R C 2.399 178.713 176.300 0.023 0.000 1.136 568 R CA 2.256 58.324 56.100 -0.054 0.000 0.959 568 R CB -1.711 28.547 30.300 -0.071 0.000 0.856 568 R HN 0.499 nan 8.270 nan 0.000 0.437 569 K N -0.454 119.957 120.400 0.017 0.000 2.057 569 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 569 K C 2.722 179.369 176.600 0.079 0.000 1.049 569 K CA 2.233 58.543 56.287 0.038 0.000 0.931 569 K CB -1.428 31.086 32.500 0.023 0.000 0.714 569 K HN 0.845 nan 8.250 nan 0.000 0.440 570 Q N -0.276 119.591 119.800 0.112 0.000 1.993 570 Q HA -0.012 4.328 4.340 -0.001 0.000 0.202 570 Q C 2.097 178.264 176.000 0.278 0.000 0.984 570 Q CA 1.759 57.674 55.803 0.186 0.000 0.837 570 Q CB -0.853 28.024 28.738 0.232 0.000 0.902 570 Q HN 0.701 nan 8.270 nan 0.000 0.423 571 F N 1.011 120.957 119.950 -0.006 0.000 2.722 571 F HA 0.313 4.840 4.527 -0.000 0.000 0.298 571 F C 1.965 177.757 175.800 -0.013 0.000 1.175 571 F CA -0.102 57.892 58.000 -0.011 0.000 1.462 571 F CB -1.142 37.846 39.000 -0.021 0.000 1.111 571 F HN 0.535 nan 8.300 nan 0.000 0.592 572 G N 0.328 109.219 108.800 0.153 0.000 2.448 572 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.904 572 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.904 572 G C 0.665 175.608 174.900 0.071 0.000 1.410 572 G CA 0.459 45.608 45.100 0.082 0.000 0.886 572 G HN 0.644 nan 8.290 nan 0.000 0.502 573 K N -0.835 119.588 120.400 0.038 0.000 2.180 573 K HA 0.645 4.965 4.320 -0.001 0.000 0.251 573 K C 2.052 178.667 176.600 0.025 0.000 1.014 573 K CA 1.135 57.439 56.287 0.027 0.000 0.913 573 K CB 0.075 32.584 32.500 0.014 0.000 1.008 573 K HN 2.663 nan 8.250 nan 0.000 0.490 574 G N -1.193 107.619 108.800 0.020 0.000 2.383 574 G HA2 0.054 4.014 3.960 -0.001 0.000 0.229 574 G HA3 0.054 4.014 3.960 -0.001 0.000 0.229 574 G C 0.803 175.720 174.900 0.029 0.000 1.089 574 G CA 0.605 45.714 45.100 0.015 0.000 0.640 574 G HN 2.107 nan 8.290 nan 0.000 0.510 575 A N 1.393 124.249 122.820 0.060 0.000 2.492 575 A HA 0.610 4.929 4.320 -0.001 0.000 0.254 575 A C 0.844 178.468 177.584 0.067 0.000 1.091 575 A CA 1.619 53.723 52.037 0.112 0.000 0.768 575 A CB 0.031 19.182 19.000 0.251 0.000 1.028 575 A HN 1.921 nan 8.150 nan 0.000 0.498 576 T N 0.875 115.459 114.554 0.049 0.000 2.925 576 T HA 0.586 4.935 4.350 -0.001 0.000 0.285 576 T C -0.421 174.267 174.700 -0.020 0.000 1.021 576 T CA -0.721 61.383 62.100 0.007 0.000 1.042 576 T CB 1.104 69.969 68.868 -0.004 0.000 1.037 576 T HN 1.127 nan 8.240 nan 0.000 0.481 577 L N 1.654 122.852 121.223 -0.042 0.000 2.317 577 L HA 0.640 4.979 4.340 -0.001 0.000 0.281 577 L C -0.339 176.489 176.870 -0.070 0.000 1.024 577 L CA -0.500 54.302 54.840 -0.064 0.000 0.810 577 L CB 1.789 43.812 42.059 -0.061 0.000 1.240 577 L HN 0.938 nan 8.230 nan 0.000 0.427 578 Q N 3.658 123.388 119.800 -0.118 0.000 2.312 578 Q HA 0.489 4.829 4.340 -0.001 0.000 0.263 578 Q C -1.034 174.860 176.000 -0.177 0.000 0.995 578 Q CA -0.759 54.927 55.803 -0.196 0.000 0.853 578 Q CB 1.415 29.936 28.738 -0.362 0.000 1.300 578 Q HN 0.729 nan 8.270 nan 0.000 0.448 579 R N 2.988 123.397 120.500 -0.150 0.000 2.246 579 R HA 0.234 4.574 4.340 -0.001 0.000 0.332 579 R C -1.281 174.906 176.300 -0.189 0.000 0.974 579 R CA -0.444 55.570 56.100 -0.143 0.000 0.837 579 R CB 0.683 30.961 30.300 -0.037 0.000 1.145 579 R HN 0.567 nan 8.270 nan 0.000 0.467 580 Y N 2.893 123.086 120.300 -0.177 0.000 2.605 580 Y HA -0.042 4.507 4.550 -0.001 0.000 0.336 580 Y C 1.143 176.972 175.900 -0.119 0.000 1.111 580 Y CA 0.527 58.549 58.100 -0.131 0.000 1.422 580 Y CB 0.770 39.141 38.460 -0.148 0.000 1.193 580 Y HN 0.417 nan 8.280 nan 0.000 0.526 581 K N 2.139 122.588 120.400 0.081 0.000 2.404 581 K HA 0.321 4.640 4.320 -0.001 0.000 0.194 581 K C 0.695 177.320 176.600 0.042 0.000 1.023 581 K CA 0.385 56.692 56.287 0.033 0.000 1.094 581 K CB 0.479 32.987 32.500 0.015 0.000 0.841 581 K HN 0.842 nan 8.250 nan 0.000 0.523 582 G N -0.552 108.292 108.800 0.073 0.000 2.349 582 G HA2 0.096 4.055 3.960 -0.001 0.000 0.294 582 G HA3 0.096 4.055 3.960 -0.001 0.000 0.294 582 G C -0.185 174.724 174.900 0.016 0.000 1.380 582 G CA -0.910 44.211 45.100 0.034 0.000 0.811 582 G HN -0.038 nan 8.290 nan 0.000 0.519 583 L N 0.644 121.858 121.223 -0.015 0.000 2.217 583 L HA 0.081 4.420 4.340 -0.001 0.000 0.211 583 L C 2.926 179.791 176.870 -0.009 0.000 1.107 583 L CA 1.521 56.336 54.840 -0.043 0.000 0.783 583 L CB -0.336 41.708 42.059 -0.025 0.000 0.919 583 L HN 0.747 nan 8.230 nan 0.000 0.442 584 G N -0.232 108.579 108.800 0.018 0.000 2.470 584 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.220 584 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.220 584 G C 1.328 176.260 174.900 0.052 0.000 1.121 584 G CA 0.325 45.442 45.100 0.028 0.000 0.766 584 G HN 0.448 nan 8.290 nan 0.000 0.553 585 E N -0.261 119.994 120.200 0.091 0.000 2.481 585 E HA 0.108 4.457 4.350 -0.001 0.000 0.195 585 E C 0.850 177.575 176.600 0.208 0.000 1.047 585 E CA 0.061 56.554 56.400 0.155 0.000 0.867 585 E CB -0.024 29.813 29.700 0.229 0.000 0.858 585 E HN 0.610 nan 8.360 nan 0.000 0.513 586 M N -0.063 119.611 119.600 0.124 0.000 2.456 586 M HA 0.425 4.905 4.480 -0.001 0.000 0.324 586 M C -0.224 176.110 176.300 0.057 0.000 1.124 586 M CA -1.070 54.294 55.300 0.107 0.000 0.959 586 M CB 1.433 34.002 32.600 -0.052 0.000 1.692 586 M HN -0.336 nan 8.290 nan 0.000 0.444 587 N N 0.862 119.609 118.700 0.078 0.000 2.290 587 N HA 0.356 5.096 4.740 -0.001 0.000 0.269 587 N C 0.852 176.385 175.510 0.038 0.000 1.295 587 N CA 0.309 53.393 53.050 0.056 0.000 0.932 587 N CB 0.487 39.017 38.487 0.071 0.000 1.128 587 N HN 0.879 nan 8.380 nan 0.000 0.532 588 A N 0.062 122.902 122.820 0.032 0.000 1.878 588 A HA -0.108 4.211 4.320 -0.001 0.000 0.213 588 A C 1.536 179.157 177.584 0.061 0.000 1.192 588 A CA 1.394 53.445 52.037 0.024 0.000 0.619 588 A CB -0.532 18.466 19.000 -0.002 0.000 0.837 588 A HN 0.783 nan 8.150 nan 0.000 0.446 589 D N 0.277 120.716 120.400 0.066 0.000 2.123 589 D HA -0.266 4.374 4.640 -0.001 0.000 0.196 589 D C 1.772 178.163 176.300 0.153 0.000 0.992 589 D CA 1.800 55.871 54.000 0.118 0.000 0.833 589 D CB -0.894 39.960 40.800 0.091 0.000 0.954 589 D HN 0.623 nan 8.370 nan 0.000 0.455 590 Q N 0.112 119.970 119.800 0.096 0.000 2.061 590 Q HA -0.057 4.283 4.340 -0.001 0.000 0.204 590 Q C 2.674 178.648 176.000 -0.043 0.000 0.984 590 Q CA 0.769 56.593 55.803 0.034 0.000 0.846 590 Q CB -0.211 28.578 28.738 0.085 0.000 0.902 590 Q HN 0.322 nan 8.270 nan 0.000 0.421 591 L N 0.352 121.571 121.223 -0.008 0.000 2.043 591 L HA -0.227 4.113 4.340 -0.001 0.000 0.212 591 L C 2.283 179.164 176.870 0.018 0.000 1.075 591 L CA 1.409 56.233 54.840 -0.027 0.000 0.752 591 L CB -0.417 41.635 42.059 -0.012 0.000 0.891 591 L HN 0.584 nan 8.230 nan 0.000 0.432 592 W N 0.987 122.231 121.300 -0.093 0.000 2.353 592 W HA -0.311 4.349 4.660 -0.001 0.000 0.319 592 W C 2.391 178.876 176.519 -0.057 0.000 1.207 592 W CA 2.340 59.638 57.345 -0.079 0.000 1.291 592 W CB -0.448 28.973 29.460 -0.066 0.000 1.159 592 W HN 0.287 nan 8.180 nan 0.000 0.478 593 E N 0.435 120.587 120.200 -0.080 0.000 2.070 593 E HA -0.332 4.017 4.350 -0.001 0.000 0.197 593 E C 1.750 178.197 176.600 -0.254 0.000 1.004 593 E CA 3.231 59.515 56.400 -0.193 0.000 0.805 593 E CB -1.660 28.012 29.700 -0.047 0.000 0.744 593 E HN 0.483 nan 8.360 nan 0.000 0.451 594 T N -4.073 110.341 114.554 -0.234 0.000 3.051 594 T HA 0.055 4.404 4.350 -0.001 0.000 0.255 594 T C 1.858 176.572 174.700 0.024 0.000 1.085 594 T CA 1.889 63.921 62.100 -0.114 0.000 1.109 594 T CB 0.264 68.962 68.868 -0.285 0.000 0.921 594 T HN 0.624 nan 8.240 nan 0.000 0.488 595 T N -1.851 112.664 114.554 -0.065 0.000 3.186 595 T HA 0.419 4.769 4.350 -0.001 0.000 0.292 595 T C 1.227 175.925 174.700 -0.003 0.000 0.915 595 T CA -0.403 61.705 62.100 0.013 0.000 0.902 595 T CB -0.020 68.888 68.868 0.067 0.000 1.192 595 T HN 0.268 nan 8.240 nan 0.000 0.563 596 M N 0.629 120.141 119.600 -0.146 0.000 2.447 596 M HA 0.400 4.880 4.480 -0.001 0.000 0.255 596 M C 0.369 176.421 176.300 -0.412 0.000 1.289 596 M CA -0.169 55.051 55.300 -0.134 0.000 1.128 596 M CB 0.428 32.968 32.600 -0.100 0.000 1.540 596 M HN 0.083 nan 8.290 nan 0.000 0.557 597 N N 2.755 120.849 118.700 -1.009 0.000 2.406 597 N HA 0.086 4.826 4.740 -0.001 0.000 0.265 597 N C -2.125 173.077 175.510 -0.514 0.000 1.203 597 N CA -1.574 50.620 53.050 -1.426 0.000 0.945 597 N CB 0.968 38.235 38.487 -2.034 0.000 1.165 597 N HN -0.123 nan 8.380 nan 0.000 0.485 598 P HA -0.209 nan 4.420 nan 0.000 0.218 598 P C 1.038 178.279 177.300 -0.100 0.000 1.152 598 P CA 2.252 65.310 63.100 -0.070 0.000 0.857 598 P CB 0.146 31.881 31.700 0.058 0.000 0.787 599 E N -0.678 119.460 120.200 -0.103 0.000 2.106 599 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 599 E C 1.816 178.350 176.600 -0.110 0.000 0.984 599 E CA 2.074 58.428 56.400 -0.077 0.000 0.806 599 E CB -1.887 27.794 29.700 -0.033 0.000 0.750 599 E HN 0.499 nan 8.360 nan 0.000 0.458 600 T N -2.197 112.254 114.554 -0.172 0.000 2.990 600 T HA 0.114 4.464 4.350 -0.001 0.000 0.250 600 T C 1.263 175.851 174.700 -0.187 0.000 1.041 600 T CA 0.176 62.178 62.100 -0.164 0.000 1.010 600 T CB -0.255 68.514 68.868 -0.165 0.000 1.003 600 T HN 0.531 nan 8.240 nan 0.000 0.499 601 R N 1.204 121.583 120.500 -0.201 0.000 2.641 601 R HA 0.455 4.795 4.340 -0.001 0.000 0.269 601 R C -0.580 175.617 176.300 -0.172 0.000 1.074 601 R CA -0.246 55.754 56.100 -0.166 0.000 1.133 601 R CB 0.283 30.504 30.300 -0.132 0.000 1.029 601 R HN 0.085 nan 8.270 nan 0.000 0.488 602 T N 3.340 117.779 114.554 -0.192 0.000 2.809 602 T HA 0.481 4.830 4.350 -0.001 0.000 0.284 602 T C -0.528 174.114 174.700 -0.096 0.000 0.992 602 T CA -0.826 61.155 62.100 -0.199 0.000 0.957 602 T CB 0.543 69.186 68.868 -0.375 0.000 0.942 602 T HN 0.524 nan 8.240 nan 0.000 0.439 603 L N 4.813 126.010 121.223 -0.044 0.000 2.322 603 L HA 0.695 5.035 4.340 -0.001 0.000 0.269 603 L C -0.169 176.736 176.870 0.060 0.000 1.012 603 L CA -1.347 53.512 54.840 0.032 0.000 0.815 603 L CB 1.911 44.006 42.059 0.059 0.000 1.295 603 L HN 0.532 nan 8.230 nan 0.000 0.438 604 I N 1.197 121.816 120.570 0.081 0.000 2.460 604 I HA 0.445 4.615 4.170 -0.001 0.000 0.298 604 I C -0.162 175.970 176.117 0.024 0.000 0.989 604 I CA -0.528 60.797 61.300 0.041 0.000 1.173 604 I CB 1.847 39.860 38.000 0.021 0.000 1.338 604 I HN 0.545 nan 8.210 nan 0.000 0.456 605 R N 4.812 125.265 120.500 -0.078 0.000 2.437 605 R HA 0.611 4.951 4.340 -0.001 0.000 0.310 605 R C -1.510 174.645 176.300 -0.241 0.000 0.955 605 R CA -0.584 55.325 56.100 -0.318 0.000 0.851 605 R CB 1.724 31.833 30.300 -0.319 0.000 1.161 605 R HN 0.431 nan 8.270 nan 0.000 0.446 606 V N 4.083 123.826 119.914 -0.285 0.000 2.465 606 V HA 0.339 4.459 4.120 -0.001 0.000 0.279 606 V C 0.309 176.307 176.094 -0.160 0.000 1.045 606 V CA -0.354 61.847 62.300 -0.166 0.000 0.938 606 V CB 1.328 33.076 31.823 -0.126 0.000 0.986 606 V HN 0.977 nan 8.190 nan 0.000 0.467 607 T N 2.414 116.906 114.554 -0.104 0.000 2.916 607 T HA 0.793 5.143 4.350 -0.001 0.000 0.292 607 T C -0.791 173.879 174.700 -0.050 0.000 1.055 607 T CA -0.746 61.306 62.100 -0.080 0.000 1.009 607 T CB 2.083 70.908 68.868 -0.071 0.000 1.118 607 T HN 0.532 nan 8.240 nan 0.000 0.497 608 I N -0.148 120.405 120.570 -0.029 0.000 2.406 608 I HA 0.726 4.896 4.170 -0.001 0.000 0.290 608 I C -0.257 175.853 176.117 -0.011 0.000 0.999 608 I CA -1.030 60.262 61.300 -0.014 0.000 1.124 608 I CB 0.979 38.992 38.000 0.022 0.000 1.289 608 I HN 1.010 nan 8.210 nan 0.000 0.441 609 E N 5.967 126.158 120.200 -0.015 0.000 2.101 609 E HA 0.624 4.974 4.350 -0.001 0.000 0.260 609 E C -0.128 176.469 176.600 -0.005 0.000 0.897 609 E CA -0.098 56.296 56.400 -0.010 0.000 0.744 609 E CB 0.387 30.079 29.700 -0.012 0.000 1.140 609 E HN 0.925 nan 8.360 nan 0.000 0.419 610 D N 0.592 120.993 120.400 0.002 0.000 4.889 610 D HA -0.166 4.473 4.640 -0.001 0.000 0.287 610 D C -0.303 176.008 176.300 0.019 0.000 2.146 610 D CA 0.610 54.614 54.000 0.007 0.000 1.328 610 D CB -0.466 40.336 40.800 0.003 0.000 0.970 610 D HN 0.529 nan 8.370 nan 0.000 1.142 611 L N -0.059 121.181 121.223 0.028 0.000 1.998 611 L HA 0.398 4.738 4.340 -0.001 0.000 0.194 611 L C 2.308 179.212 176.870 0.058 0.000 1.198 611 L CA 1.471 56.349 54.840 0.062 0.000 1.134 611 L CB -1.193 40.901 42.059 0.057 0.000 2.366 611 L HN 0.573 nan 8.230 nan 0.000 0.504 612 A N 0.173 123.014 122.820 0.036 0.000 1.883 612 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 612 A C 2.181 179.772 177.584 0.012 0.000 1.186 612 A CA 1.725 53.779 52.037 0.028 0.000 0.624 612 A CB -0.429 18.582 19.000 0.019 0.000 0.822 612 A HN 0.315 nan 8.150 nan 0.000 0.444 613 R N -0.257 120.244 120.500 0.003 0.000 2.083 613 R HA -0.147 4.192 4.340 -0.001 0.000 0.237 613 R C 2.461 178.735 176.300 -0.044 0.000 1.137 613 R CA 1.596 57.691 56.100 -0.008 0.000 0.951 613 R CB -1.489 28.808 30.300 -0.005 0.000 0.851 613 R HN 0.553 nan 8.270 nan 0.000 0.434 614 A N 1.233 124.009 122.820 -0.072 0.000 1.865 614 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 614 A C 2.217 179.648 177.584 -0.255 0.000 1.191 614 A CA 1.931 53.850 52.037 -0.197 0.000 0.623 614 A CB -0.568 18.288 19.000 -0.240 0.000 0.826 614 A HN 0.378 nan 8.150 nan 0.000 0.444 615 E N -0.121 120.024 120.200 -0.091 0.000 2.097 615 E HA -0.216 4.134 4.350 -0.001 0.000 0.196 615 E C 2.187 178.767 176.600 -0.033 0.000 1.000 615 E CA 1.727 58.138 56.400 0.018 0.000 0.804 615 E CB -0.218 29.564 29.700 0.135 0.000 0.740 615 E HN 0.566 nan 8.360 nan 0.000 0.454 616 R N -0.320 120.161 120.500 -0.032 0.000 2.080 616 R HA -0.160 4.180 4.340 -0.001 0.000 0.236 616 R C 2.655 178.913 176.300 -0.070 0.000 1.137 616 R CA 1.819 57.902 56.100 -0.028 0.000 0.943 616 R CB -0.373 29.925 30.300 -0.004 0.000 0.846 616 R HN 0.141 nan 8.270 nan 0.000 0.431 617 R N 0.545 120.984 120.500 -0.101 0.000 2.080 617 R HA -0.135 4.205 4.340 -0.001 0.000 0.236 617 R C 2.113 178.278 176.300 -0.225 0.000 1.137 617 R CA 1.700 57.702 56.100 -0.164 0.000 0.943 617 R CB -0.448 29.763 30.300 -0.149 0.000 0.846 617 R HN 0.037 nan 8.270 nan 0.000 0.431 618 V N 1.722 121.501 119.914 -0.225 0.000 2.332 618 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 618 V C 1.749 177.767 176.094 -0.127 0.000 1.055 618 V CA 2.105 64.280 62.300 -0.208 0.000 1.038 618 V CB -0.656 31.001 31.823 -0.276 0.000 0.651 618 V HN 0.448 nan 8.190 nan 0.000 0.450 619 N N 0.107 118.753 118.700 -0.090 0.000 2.216 619 N HA -0.090 4.650 4.740 -0.001 0.000 0.183 619 N C 1.723 177.189 175.510 -0.072 0.000 1.017 619 N CA 1.377 54.396 53.050 -0.052 0.000 0.861 619 N CB -0.448 38.027 38.487 -0.020 0.000 0.986 619 N HN 0.416 nan 8.380 nan 0.000 0.428 620 V N 1.422 121.270 119.914 -0.109 0.000 2.307 620 V HA -0.138 3.982 4.120 -0.001 0.000 0.245 620 V C 2.357 178.342 176.094 -0.182 0.000 1.045 620 V CA 1.205 63.433 62.300 -0.121 0.000 1.024 620 V CB -0.725 31.018 31.823 -0.132 0.000 0.651 620 V HN 0.163 nan 8.190 nan 0.000 0.449 621 L N -0.767 120.281 121.223 -0.293 0.000 1.961 621 L HA -0.104 4.236 4.340 -0.001 0.000 0.209 621 L C 2.432 179.216 176.870 -0.144 0.000 1.075 621 L CA 1.389 56.050 54.840 -0.299 0.000 0.749 621 L CB -0.572 41.251 42.059 -0.392 0.000 0.890 621 L HN 0.288 nan 8.230 nan 0.000 0.433 622 M N 0.057 119.591 119.600 -0.110 0.000 2.618 622 M HA 0.157 4.637 4.480 -0.001 0.000 0.240 622 M C 0.942 177.229 176.300 -0.021 0.000 1.123 622 M CA 0.083 55.355 55.300 -0.047 0.000 1.060 622 M CB -1.467 31.113 32.600 -0.034 0.000 1.535 622 M HN 0.126 nan 8.290 nan 0.000 0.507 623 G N -0.258 108.523 108.800 -0.030 0.000 2.522 623 G HA2 0.393 4.352 3.960 -0.001 0.000 0.304 623 G HA3 0.393 4.352 3.960 -0.001 0.000 0.304 623 G C 0.618 175.518 174.900 0.000 0.000 1.210 623 G CA 0.187 45.282 45.100 -0.009 0.000 0.960 623 G HN 0.343 nan 8.290 nan 0.000 0.497 624 D N -0.980 119.425 120.400 0.008 0.000 2.219 624 D HA 0.028 4.668 4.640 -0.001 0.000 0.205 624 D C 2.356 178.663 176.300 0.011 0.000 0.970 624 D CA 2.368 56.375 54.000 0.011 0.000 0.851 624 D CB -0.412 40.396 40.800 0.014 0.000 0.943 624 D HN 0.726 nan 8.370 nan 0.000 0.488 625 K N -0.677 119.729 120.400 0.011 0.000 2.044 625 K HA 0.436 4.756 4.320 -0.001 0.000 0.204 625 K C 2.141 178.752 176.600 0.018 0.000 1.049 625 K CA 1.577 57.872 56.287 0.014 0.000 0.945 625 K CB -0.473 32.036 32.500 0.015 0.000 0.724 625 K HN 0.987 nan 8.250 nan 0.000 0.440 626 V N -1.974 117.952 119.914 0.020 0.000 0.545 626 V HA -0.382 3.737 4.120 -0.001 0.000 0.092 626 V C 2.284 178.403 176.094 0.041 0.000 2.092 626 V CA 3.111 65.427 62.300 0.028 0.000 3.507 626 V CB -1.940 29.898 31.823 0.025 0.000 0.799 626 V HN 0.743 nan 8.190 nan 0.000 0.833 627 E N 0.812 121.035 120.200 0.037 0.000 2.169 627 E HA -0.272 4.078 4.350 -0.001 0.000 0.202 627 E C 0.037 176.673 176.600 0.059 0.000 1.016 627 E CA 2.548 58.974 56.400 0.044 0.000 0.817 627 E CB -2.189 27.532 29.700 0.034 0.000 0.736 627 E HN 0.757 nan 8.360 nan 0.000 0.462 628 P HA -0.037 nan 4.420 nan 0.000 0.217 628 P C 1.592 178.968 177.300 0.127 0.000 1.154 628 P CA 1.313 64.463 63.100 0.084 0.000 0.841 628 P CB -0.094 31.642 31.700 0.061 0.000 0.788 629 R N 0.285 120.841 120.500 0.093 0.000 2.083 629 R HA -0.175 4.165 4.340 -0.001 0.000 0.237 629 R C 2.485 178.895 176.300 0.183 0.000 1.137 629 R CA 1.619 57.788 56.100 0.115 0.000 0.951 629 R CB -0.424 29.904 30.300 0.046 0.000 0.851 629 R HN -0.049 nan 8.270 nan 0.000 0.434 630 R N 0.697 121.275 120.500 0.130 0.000 2.096 630 R HA -0.195 4.144 4.340 -0.001 0.000 0.240 630 R C 2.246 178.632 176.300 0.144 0.000 1.139 630 R CA 2.127 58.305 56.100 0.129 0.000 0.952 630 R CB -0.193 30.159 30.300 0.087 0.000 0.854 630 R HN 0.145 nan 8.270 nan 0.000 0.436 631 K N -0.592 119.885 120.400 0.128 0.000 2.026 631 K HA -0.219 4.101 4.320 -0.001 0.000 0.208 631 K C 1.906 178.587 176.600 0.135 0.000 1.048 631 K CA 1.741 58.090 56.287 0.102 0.000 0.929 631 K CB -0.381 32.167 32.500 0.080 0.000 0.713 631 K HN 0.307 nan 8.250 nan 0.000 0.439 632 W N 1.553 122.867 121.300 0.023 0.000 2.321 632 W HA -0.238 4.422 4.660 -0.000 0.000 0.306 632 W C 1.611 178.156 176.519 0.044 0.000 1.217 632 W CA 1.806 59.167 57.345 0.026 0.000 1.257 632 W CB -0.172 29.302 29.460 0.022 0.000 1.145 632 W HN 0.042 nan 8.180 nan 0.000 0.509 633 I N 0.266 121.057 120.570 0.367 0.000 2.202 633 I HA -0.301 3.869 4.170 -0.001 0.000 0.242 633 I C 2.241 178.437 176.117 0.132 0.000 1.091 633 I CA 1.859 63.338 61.300 0.299 0.000 1.368 633 I CB -0.671 37.530 38.000 0.334 0.000 1.058 633 I HN 0.032 nan 8.210 nan 0.000 0.410 634 E N 0.698 120.938 120.200 0.067 0.000 2.110 634 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 634 E C 1.569 178.090 176.600 -0.131 0.000 0.988 634 E CA 1.315 57.681 56.400 -0.056 0.000 0.804 634 E CB -0.153 29.523 29.700 -0.040 0.000 0.745 634 E HN 0.504 nan 8.360 nan 0.000 0.458 635 D N 0.160 120.472 120.400 -0.147 0.000 2.123 635 D HA -0.053 4.586 4.640 -0.001 0.000 0.200 635 D C 1.539 177.666 176.300 -0.288 0.000 0.976 635 D CA 0.868 54.742 54.000 -0.210 0.000 0.831 635 D CB -0.040 40.625 40.800 -0.225 0.000 0.974 635 D HN 0.110 nan 8.370 nan 0.000 0.469 636 N N -0.315 118.133 118.700 -0.421 0.000 2.545 636 N HA 0.023 4.762 4.740 -0.001 0.000 0.190 636 N C 0.196 175.552 175.510 -0.256 0.000 1.043 636 N CA 0.088 52.833 53.050 -0.509 0.000 0.879 636 N CB 0.738 38.518 38.487 -1.179 0.000 1.210 636 N HN -0.060 nan 8.380 nan 0.000 0.437 637 V N 2.751 122.609 119.914 -0.094 0.000 2.450 637 V HA 0.203 4.323 4.120 -0.001 0.000 0.281 637 V C 0.871 177.077 176.094 0.187 0.000 1.019 637 V CA -0.016 62.386 62.300 0.172 0.000 1.062 637 V CB -0.172 31.923 31.823 0.454 0.000 0.979 637 V HN 0.294 nan 8.190 nan 0.000 0.477 638 K N 6.643 127.130 120.400 0.146 0.000 2.229 638 K HA 0.446 4.766 4.320 -0.001 0.000 0.247 638 K C -0.251 176.488 176.600 0.233 0.000 1.117 638 K CA -0.423 55.914 56.287 0.082 0.000 1.036 638 K CB -0.355 32.156 32.500 0.019 0.000 1.654 638 K HN 0.676 nan 8.250 nan 0.000 0.405 639 F N 2.098 122.040 119.950 -0.013 0.000 2.468 639 F HA 0.155 4.681 4.527 -0.000 0.000 0.356 639 F C 1.554 177.350 175.800 -0.007 0.000 1.167 639 F CA -1.054 56.943 58.000 -0.005 0.000 1.135 639 F CB 0.162 39.162 39.000 -0.000 0.000 1.197 639 F HN 0.462 nan 8.300 nan 0.000 0.569 640 T N 0.000 114.633 114.554 0.132 0.000 3.816 640 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 640 T CA 0.000 62.127 62.100 0.045 0.000 1.349 640 T CB 0.000 68.889 68.868 0.034 0.000 0.612 640 T HN 0.000 nan 8.240 nan 0.000 0.658