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_D 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 0.373 121.613 121.223 0.029 0.000 2.362 416 L HA 0.887 5.227 4.340 0.000 0.000 0.271 416 L C -0.204 176.690 176.870 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 44.771 42.059 0.061 0.000 1.298 416 L HN 0.673 nan 8.230 nan 0.000 0.420 417 T N 5.454 120.032 114.554 0.040 0.000 2.832 417 T HA 0.484 4.834 4.350 0.000 0.000 0.313 417 T C -2.492 172.239 174.700 0.052 0.000 1.035 417 T CA -0.898 61.221 62.100 0.032 0.000 0.950 417 T CB 0.692 69.568 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 -0.700 176.642 177.300 0.071 0.000 1.256 418 P CA -0.650 62.501 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 0.872 123.749 122.820 0.096 0.000 2.316 419 A HA 0.163 4.483 4.320 0.000 0.000 0.284 419 A C 1.382 178.995 177.584 0.049 0.000 1.115 419 A CA -0.221 51.859 52.037 0.072 0.000 0.812 419 A CB -0.011 19.058 19.000 0.116 0.000 1.064 419 A HN 0.594 nan 8.150 nan 0.000 0.489 420 Q N 0.380 120.203 119.800 0.039 0.000 2.170 420 Q HA -0.046 4.294 4.340 0.000 0.000 0.203 420 Q C 0.170 176.189 176.000 0.030 0.000 0.976 420 Q CA 1.509 57.329 55.803 0.028 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 2.566 421 S HA 0.632 5.102 4.470 0.000 0.000 0.298 421 S C -0.825 173.786 174.600 0.018 0.000 1.083 421 S CA -0.736 57.483 58.200 0.032 0.000 0.978 421 S CB 1.810 65.035 63.200 0.042 0.000 1.073 421 S HN 0.169 nan 8.310 nan 0.000 0.491 422 K N 1.530 121.925 120.400 -0.008 0.000 2.234 422 K HA 0.645 4.965 4.320 0.000 0.000 0.277 422 K C -0.602 175.976 176.600 -0.038 0.000 1.038 422 K CA -0.765 55.495 56.287 -0.043 0.000 0.888 422 K CB 0.258 32.729 32.500 -0.049 0.000 1.091 422 K HN 0.632 nan 8.250 nan 0.000 0.467 423 N N 3.643 122.312 118.700 -0.052 0.000 2.747 423 N HA 0.288 5.028 4.740 0.000 0.000 0.262 423 N C -2.615 172.867 175.510 -0.046 0.000 1.261 423 N CA -2.012 51.017 53.050 -0.035 0.000 0.809 423 N CB 2.252 40.735 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 0.867 63.942 63.100 -0.041 0.000 0.765 424 P CB 0.345 32.023 31.700 -0.037 0.000 0.783 425 A N -0.617 122.210 122.820 0.012 0.000 1.956 425 A HA 0.041 4.361 4.320 0.000 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 18.821 19.000 -0.004 0.000 0.845 425 A HN 0.101 nan 8.150 nan 0.000 0.455 426 K N 0.572 120.972 120.400 0.001 0.000 3.207 426 K HA 0.236 4.556 4.320 0.000 0.000 0.166 426 K C -1.809 174.842 176.600 0.085 0.000 1.079 426 K CA -0.293 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 1.354 120.172 118.700 0.197 0.000 2.295 427 N HA 0.271 5.011 4.740 0.000 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 4.703 4.350 0.000 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 2.473 32.385 29.700 0.354 0.000 1.128 428 E HN 0.234 nan 8.360 nan 0.000 0.403 429 L N 4.607 125.836 121.223 0.010 0.000 2.316 429 L HA 0.373 4.713 4.340 0.000 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 41.908 42.059 -0.833 0.000 1.221 429 L HN 0.675 nan 8.230 nan 0.000 0.418 430 Y N 5.010 125.277 120.300 -0.055 0.000 2.350 430 Y HA 0.335 4.885 4.550 0.000 0.000 0.340 430 Y C 0.215 176.112 175.900 -0.003 0.000 1.006 430 Y CA -0.475 57.617 58.100 -0.014 0.000 1.166 430 Y CB 1.425 39.883 38.460 -0.003 0.000 1.168 430 Y HN 0.408 nan 8.280 nan 0.000 0.502 431 L N 5.722 127.010 121.223 0.108 0.000 2.262 431 L HA 0.505 4.845 4.340 0.000 0.000 0.288 431 L C -0.826 176.110 176.870 0.109 0.000 1.035 431 L CA -0.788 54.114 54.840 0.104 0.000 0.820 431 L CB 0.530 42.661 42.059 0.120 0.000 1.204 431 L HN 0.319 nan 8.230 nan 0.000 0.424 432 V N 2.453 122.423 119.914 0.094 0.000 2.628 432 V HA 0.246 4.366 4.120 0.000 0.000 0.306 432 V C 0.136 176.259 176.094 0.048 0.000 1.045 432 V CA -0.739 61.611 62.300 0.083 0.000 0.905 432 V CB 2.216 34.086 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 0.000 0.000 0.279 433 E C -0.032 176.579 176.600 0.019 0.000 1.045 433 E CA 0.252 56.666 56.400 0.024 0.000 0.833 433 E CB 0.611 30.325 29.700 0.024 0.000 1.077 433 E HN 1.111 nan 8.360 nan 0.000 0.397 434 G N 4.300 113.108 108.800 0.013 0.000 2.931 434 G HA2 -0.151 3.809 3.960 0.000 0.000 0.675 434 G HA3 -0.151 3.809 3.960 0.000 0.000 0.675 434 G C 0.069 174.973 174.900 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 0.000 0.000 0.198 435 D C 2.527 178.829 176.300 0.003 0.000 0.990 435 D CA 1.823 55.825 54.000 0.003 0.000 0.839 435 D CB 0.207 41.007 40.800 0.000 0.000 0.948 435 D HN 0.355 nan 8.370 nan 0.000 0.460 436 S N 0.182 115.884 115.700 0.004 0.000 2.345 436 S HA -0.086 4.384 4.470 0.000 0.000 0.220 436 S C 2.106 176.707 174.600 0.003 0.000 1.031 436 S CA 1.053 59.255 58.200 0.004 0.000 0.996 436 S CB -0.133 63.071 63.200 0.006 0.000 0.882 436 S HN 0.354 nan 8.310 nan 0.000 0.445 437 A N 1.485 124.307 122.820 0.005 0.000 1.933 437 A HA 0.057 4.377 4.320 0.000 0.000 0.218 437 A C 2.306 179.889 177.584 -0.001 0.000 1.175 437 A CA 1.744 53.782 52.037 0.002 0.000 0.628 437 A CB -1.440 17.564 19.000 0.007 0.000 0.814 437 A HN 0.520 nan 8.150 nan 0.000 0.444 438 G N -0.383 108.419 108.800 0.004 0.000 2.469 438 G HA2 -0.058 3.902 3.960 0.000 0.000 0.219 438 G HA3 -0.058 3.902 3.960 0.000 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 0.628 109.423 108.800 -0.009 0.000 2.480 439 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 439 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 439 G C 2.130 177.018 174.900 -0.021 0.000 1.200 439 G CA 1.478 46.570 45.100 -0.014 0.000 0.782 439 G HN 0.409 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 0.000 0.000 0.227 440 S C 2.767 177.344 174.600 -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 1.526 124.317 122.820 -0.048 0.000 1.877 441 A HA -0.068 4.252 4.320 0.000 0.000 0.216 441 A C 2.242 179.765 177.584 -0.101 0.000 1.186 441 A CA 2.312 54.295 52.037 -0.091 0.000 0.620 441 A CB -1.252 17.684 19.000 -0.106 0.000 0.822 441 A HN 0.540 nan 8.150 nan 0.000 0.443 442 K N -0.377 119.979 120.400 -0.072 0.000 2.044 442 K HA -0.266 4.054 4.320 0.000 0.000 0.210 442 K C 2.034 178.587 176.600 -0.078 0.000 1.049 442 K CA 2.188 58.434 56.287 -0.070 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 -0.799 118.963 119.800 -0.063 0.000 2.020 443 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 443 Q C 1.534 177.480 176.000 -0.091 0.000 0.982 443 Q CA 1.110 56.873 55.803 -0.066 0.000 0.838 443 Q CB -0.169 28.543 28.738 -0.044 0.000 0.899 443 Q HN 0.603 nan 8.270 nan 0.000 0.423 444 G N 1.017 109.773 108.800 -0.073 0.000 2.571 444 G HA2 0.450 4.410 3.960 0.000 0.000 0.327 444 G HA3 0.450 4.410 3.960 0.000 0.000 0.327 444 G C -0.688 174.175 174.900 -0.062 0.000 1.008 444 G CA -0.462 44.597 45.100 -0.069 0.000 1.136 444 G HN 0.145 nan 8.290 nan 0.000 0.444 445 R N 1.599 121.975 120.500 -0.206 0.000 3.062 445 R HA 0.108 4.448 4.340 0.000 0.000 0.279 445 R C -2.522 173.552 176.300 -0.376 0.000 1.003 445 R CA -0.840 55.153 56.100 -0.179 0.000 0.872 445 R CB 0.714 30.907 30.300 -0.178 0.000 1.280 445 R HN 0.265 nan 8.270 nan 0.000 0.516 446 D N 2.365 122.555 120.400 -0.350 0.000 2.365 446 D HA 0.107 4.747 4.640 0.000 0.000 0.237 446 D C 1.078 177.184 176.300 -0.323 0.000 1.190 446 D CA -0.339 53.452 54.000 -0.347 0.000 0.867 446 D CB 0.963 41.628 40.800 -0.226 0.000 1.050 446 D HN 0.542 nan 8.370 nan 0.000 0.491 447 R N 2.740 123.118 120.500 -0.202 0.000 2.276 447 R HA -0.058 4.282 4.340 0.000 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 29.898 30.300 -0.093 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 -0.021 0.000 2.211 448 K HA -0.145 4.175 4.320 0.000 0.000 0.204 448 K C 1.285 178.018 176.600 0.221 0.000 1.047 448 K CA 1.752 58.105 56.287 0.111 0.000 0.935 448 K CB -0.843 31.774 32.500 0.194 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 0.058 0.000 3.033 449 F HA 0.286 4.813 4.527 0.000 0.000 0.332 449 F C -0.582 175.300 175.800 0.137 0.000 1.266 449 F CA -0.862 57.188 58.000 0.083 0.000 0.998 449 F CB -0.139 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 5.216 4.340 0.000 0.000 0.270 450 Q C -1.029 174.985 176.000 0.023 0.000 1.043 450 Q CA -1.142 54.602 55.803 -0.100 0.000 0.794 450 Q CB 2.710 31.311 28.738 -0.229 0.000 1.281 450 Q HN 0.305 nan 8.270 nan 0.000 0.446 451 A N 3.298 126.221 122.820 0.171 0.000 2.320 451 A HA 0.837 5.157 4.320 0.000 0.000 0.334 451 A C -0.767 176.891 177.584 0.123 0.000 1.147 451 A CA -0.799 51.333 52.037 0.159 0.000 0.820 451 A CB 0.899 20.075 19.000 0.293 0.000 1.218 451 A HN 0.778 nan 8.150 nan 0.000 0.482 452 I N 1.011 121.627 120.570 0.076 0.000 2.498 452 I HA 0.413 4.583 4.170 0.000 0.000 0.290 452 I C -0.981 175.169 176.117 0.055 0.000 1.032 452 I CA -0.290 61.049 61.300 0.064 0.000 1.073 452 I CB 1.976 39.981 38.000 0.010 0.000 1.251 452 I HN 0.557 nan 8.210 nan 0.000 0.426 453 L N 8.602 129.861 121.223 0.060 0.000 2.492 453 L HA 0.537 4.877 4.340 0.000 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 1.634 43.714 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 -1.169 176.136 177.300 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 32.734 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 0.000 0.000 0.281 455 L C 0.771 177.633 176.870 -0.014 0.000 1.014 455 L CA -0.735 54.096 54.840 -0.014 0.000 0.815 455 L CB 1.212 43.259 42.059 -0.021 0.000 1.247 455 L HN 0.129 nan 8.230 nan 0.000 0.421 456 R N 3.098 123.585 120.500 -0.022 0.000 2.235 456 R HA 0.543 4.883 4.340 0.000 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 0.680 30.970 30.300 -0.018 0.000 1.099 456 R HN 0.900 nan 8.270 nan 0.000 0.483 457 G N 3.010 111.802 108.800 -0.014 0.000 2.752 457 G HA2 -0.284 3.676 3.960 0.000 0.000 0.234 457 G HA3 -0.284 3.676 3.960 0.000 0.000 0.234 457 G C -0.651 174.233 174.900 -0.026 0.000 1.367 457 G CA -0.775 44.318 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 0.283 4.603 4.320 0.000 0.000 0.278 458 K C 0.780 177.333 176.600 -0.078 0.000 1.000 458 K CA -0.187 56.073 56.287 -0.046 0.000 1.012 458 K CB 0.955 33.448 32.500 -0.011 0.000 0.903 458 K HN 0.509 nan 8.250 nan 0.000 0.485 459 V N 4.714 124.558 119.914 -0.118 0.000 2.732 459 V HA 0.109 4.229 4.120 0.000 0.000 0.297 459 V C 0.929 176.941 176.094 -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 0.531 nan 8.190 nan 0.000 0.481 460 I N 3.040 123.525 120.570 -0.142 0.000 2.815 460 I HA 0.021 4.191 4.170 0.000 0.000 0.291 460 I C 0.832 176.889 176.117 -0.101 0.000 1.209 460 I CA 0.258 61.489 61.300 -0.114 0.000 1.431 460 I CB -0.096 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 4.693 123.359 118.700 -0.056 0.000 2.402 461 N HA 0.024 4.764 4.740 0.000 0.000 0.252 461 N C 0.840 176.360 175.510 0.016 0.000 1.118 461 N CA -0.123 52.914 53.050 -0.022 0.000 0.945 461 N CB 0.902 39.388 38.487 -0.002 0.000 1.147 461 N HN 0.783 nan 8.380 nan 0.000 0.495 462 T N 0.300 114.893 114.554 0.065 0.000 3.148 462 T HA 0.160 4.510 4.350 0.000 0.000 0.253 462 T C 1.338 176.150 174.700 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 0.812 123.697 122.820 0.108 0.000 2.132 463 A HA 0.347 4.667 4.320 0.000 0.000 0.213 463 A C 1.135 178.752 177.584 0.055 0.000 1.154 463 A CA 0.116 52.198 52.037 0.076 0.000 0.753 463 A CB 0.056 19.084 19.000 0.045 0.000 0.826 463 A HN 0.408 nan 8.150 nan 0.000 0.469 464 K N -0.006 120.422 120.400 0.048 0.000 2.756 464 K HA 0.572 4.892 4.320 0.000 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 0.836 33.350 32.500 0.022 0.000 1.235 464 K HN 0.474 nan 8.250 nan 0.000 0.547 465 A N 0.562 123.400 122.820 0.029 0.000 2.437 465 A HA 0.542 4.862 4.320 0.000 0.000 0.296 465 A C -1.552 176.048 177.584 0.026 0.000 0.974 465 A CA -0.668 51.380 52.037 0.019 0.000 0.592 465 A CB 0.409 19.415 19.000 0.010 0.000 1.405 465 A HN 0.481 nan 8.150 nan 0.000 0.478 466 K N -0.483 119.925 120.400 0.015 0.000 2.267 466 K HA 0.766 5.086 4.320 0.000 0.000 0.236 466 K C 0.760 177.369 176.600 0.015 0.000 1.030 466 K CA 0.216 56.515 56.287 0.020 0.000 0.930 466 K CB 0.256 32.763 32.500 0.011 0.000 1.182 466 K HN 1.675 nan 8.250 nan 0.000 0.474 467 M N 0.737 120.349 119.600 0.021 0.000 2.200 467 M HA 0.097 4.577 4.480 0.000 0.000 0.265 467 M C 2.192 178.476 176.300 -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 0.027 0.000 1.379 467 M HN 0.861 nan 8.290 nan 0.000 0.420 468 A N 0.564 123.374 122.820 -0.016 0.000 1.859 468 A HA -0.249 4.071 4.320 0.000 0.000 0.217 468 A C 1.887 179.447 177.584 -0.039 0.000 1.198 468 A CA 2.352 54.374 52.037 -0.023 0.000 0.629 468 A CB -1.383 17.608 19.000 -0.014 0.000 0.830 468 A HN 0.630 nan 8.150 nan 0.000 0.446 469 D N 0.017 120.395 120.400 -0.036 0.000 2.133 469 D HA -0.175 4.465 4.640 0.000 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 -0.437 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 0.966 121.481 120.570 -0.090 0.000 2.113 470 I HA -0.248 3.922 4.170 0.000 0.000 0.238 470 I C 2.598 178.615 176.117 -0.168 0.000 1.070 470 I CA 0.922 62.131 61.300 -0.150 0.000 1.332 470 I CB -0.306 37.580 38.000 -0.189 0.000 1.044 470 I HN -0.046 nan 8.210 nan 0.000 0.402 471 L N 0.945 122.088 121.223 -0.134 0.000 2.201 471 L HA -0.176 4.164 4.340 0.000 0.000 0.212 471 L C 2.882 179.700 176.870 -0.088 0.000 1.105 471 L CA 1.362 56.135 54.840 -0.112 0.000 0.775 471 L CB -0.947 41.065 42.059 -0.079 0.000 0.913 471 L HN 0.253 nan 8.230 nan 0.000 0.440 472 K N 0.248 120.603 120.400 -0.075 0.000 2.555 472 K HA -0.062 4.258 4.320 0.000 0.000 0.193 472 K C 0.775 177.332 176.600 -0.072 0.000 1.032 472 K CA 0.508 56.758 56.287 -0.061 0.000 1.004 472 K CB -0.861 31.611 32.500 -0.047 0.000 0.804 472 K HN 0.371 nan 8.250 nan 0.000 0.496 473 N N 1.116 119.755 118.700 -0.101 0.000 2.458 473 N HA 0.002 4.742 4.740 0.000 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 2.535 122.683 120.200 -0.086 0.000 2.058 474 E HA -0.213 4.137 4.350 0.000 0.000 0.194 474 E C 1.045 177.593 176.600 -0.086 0.000 0.997 474 E CA 1.361 57.718 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 0.000 0.000 0.195 475 E C 2.316 178.805 176.600 -0.184 0.000 1.000 475 E CA 0.829 57.154 56.400 -0.125 0.000 0.803 475 E CB -0.440 29.178 29.700 -0.137 0.000 0.750 475 E HN 0.342 nan 8.360 nan 0.000 0.448 476 I N 1.856 122.256 120.570 -0.284 0.000 2.163 476 I HA -0.342 3.828 4.170 0.000 0.000 0.243 476 I C 2.689 178.672 176.117 -0.223 0.000 1.085 476 I CA 1.765 62.811 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 4.517 4.740 0.000 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 -2.376 112.163 114.554 -0.025 0.000 2.821 478 T HA -0.072 4.278 4.350 0.000 0.000 0.267 478 T C 2.135 176.861 174.700 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 68.499 68.868 0.002 0.000 0.871 478 T HN 0.487 nan 8.240 nan 0.000 0.454 479 M N 0.630 120.251 119.600 0.035 0.000 2.065 479 M HA 0.008 4.488 4.480 0.000 0.000 0.259 479 M C 2.418 178.826 176.300 0.178 0.000 1.069 479 M CA 1.916 57.283 55.300 0.112 0.000 1.110 479 M CB -0.549 32.125 32.600 0.124 0.000 1.328 479 M HN 0.269 nan 8.290 nan 0.000 0.405 480 I N -0.776 119.890 120.570 0.160 0.000 2.127 480 I HA -0.348 3.822 4.170 0.000 0.000 0.241 480 I C 3.029 179.241 176.117 0.159 0.000 1.075 480 I CA 2.282 63.704 61.300 0.202 0.000 1.334 480 I CB -1.365 36.729 38.000 0.157 0.000 1.040 480 I HN 0.465 nan 8.210 nan 0.000 0.405 481 Y N 1.594 121.958 120.300 0.108 0.000 2.128 481 Y HA -0.335 4.215 4.550 0.000 0.000 0.284 481 Y C 3.063 179.037 175.900 0.123 0.000 1.154 481 Y CA 2.505 60.661 58.100 0.093 0.000 1.149 481 Y CB -1.864 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 -1.808 112.833 114.554 0.146 0.000 2.759 482 T HA -0.198 4.152 4.350 0.000 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 -0.796 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 1.013 121.760 120.570 0.296 0.000 2.286 483 I HA 0.202 4.372 4.170 0.000 0.000 0.245 483 I C 2.384 178.633 176.117 0.220 0.000 1.104 483 I CA 1.398 62.905 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 -0.272 108.617 108.800 0.149 0.000 3.626 484 G HA2 -0.346 3.614 3.960 0.000 0.000 0.241 484 G HA3 -0.346 3.614 3.960 0.000 0.000 0.241 484 G C 1.243 176.144 174.900 0.002 0.000 1.824 484 G CA 0.219 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 -0.046 122.701 122.820 -0.121 0.000 1.853 485 A HA 0.207 4.527 4.320 0.000 0.000 0.255 485 A C 2.824 180.325 177.584 -0.138 0.000 2.273 485 A CA 4.205 56.031 52.037 -0.351 0.000 0.797 485 A CB -1.032 17.286 19.000 -1.136 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 0.000 0.000 0.190 486 G HA3 0.432 4.392 3.960 0.000 0.000 0.190 486 G C 0.291 175.393 174.900 0.336 0.000 1.274 486 G CA 1.106 46.298 45.100 0.154 0.000 1.275 486 G HN 2.507 nan 8.290 nan 0.000 0.518 491 F N 1.925 121.888 119.950 0.021 0.000 2.087 491 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 491 F C 1.614 177.419 175.800 0.010 0.000 1.100 491 F CA 2.770 60.782 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 -1.140 114.502 115.700 -0.098 0.000 3.486 492 S HA -0.241 4.229 4.470 0.000 0.000 0.632 492 S C -0.329 173.964 174.600 -0.511 0.000 2.553 492 S CA 0.800 58.858 58.200 -0.236 0.000 2.974 492 S CB -1.202 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 -0.275 120.000 120.570 -0.492 0.000 3.335 493 I HA 0.325 4.495 4.170 0.000 0.000 0.325 493 I C 0.097 176.026 176.117 -0.312 0.000 1.343 493 I CA -0.947 60.043 61.300 -0.516 0.000 0.987 493 I CB 0.083 37.996 38.000 -0.146 0.000 1.216 493 I HN 0.791 nan 8.210 nan 0.000 0.437 497 N N -0.754 117.944 118.700 -0.002 0.000 1.848 497 N HA 0.124 4.864 4.740 0.000 0.000 0.236 497 N C -1.165 174.159 175.510 -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 -0.157 120.175 120.300 0.052 0.000 2.581 498 Y HA 0.309 4.859 4.550 -0.000 0.000 0.345 498 Y C 0.427 176.402 175.900 0.126 0.000 1.036 498 Y CA -0.944 57.210 58.100 0.091 0.000 1.042 498 Y CB 1.758 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 0.308 120.892 120.400 0.308 0.000 2.363 499 D HA 0.184 4.824 4.640 0.000 0.000 0.214 499 D C -0.753 175.754 176.300 0.346 0.000 1.093 499 D CA 0.410 54.625 54.000 0.358 0.000 0.837 499 D CB 0.240 41.161 40.800 0.202 0.000 0.948 499 D HN 0.414 nan 8.370 nan 0.000 0.507 500 K N 0.303 120.868 120.400 0.275 0.000 2.571 500 K HA 0.365 4.685 4.320 0.000 0.000 0.252 500 K C -1.289 175.354 176.600 0.072 0.000 0.956 500 K CA -0.500 55.874 56.287 0.144 0.000 0.822 500 K CB 2.068 34.481 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 0.000 0.000 0.286 501 I C -0.562 175.516 176.117 -0.065 0.000 1.007 501 I CA -0.709 60.541 61.300 -0.085 0.000 1.167 501 I CB 1.059 38.938 38.000 -0.201 0.000 1.320 501 I HN 0.407 nan 8.210 nan 0.000 0.458 502 I N 7.267 127.723 120.570 -0.190 0.000 2.389 502 I HA 0.400 4.570 4.170 0.000 0.000 0.288 502 I C -0.234 175.791 176.117 -0.153 0.000 0.999 502 I CA -0.495 60.660 61.300 -0.241 0.000 1.129 502 I CB 1.886 39.473 38.000 -0.688 0.000 1.288 502 I HN 0.394 nan 8.210 nan 0.000 0.444 503 I N 6.965 127.523 120.570 -0.019 0.000 2.325 503 I HA 0.355 4.525 4.170 0.000 0.000 0.291 503 I C -0.120 176.028 176.117 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 8.124 127.774 119.600 0.084 0.000 2.093 504 M HA 0.436 4.916 4.480 0.000 0.000 0.297 504 M C -0.601 175.750 176.300 0.084 0.000 0.938 504 M CA -0.130 55.237 55.300 0.110 0.000 0.920 504 M CB 1.362 34.092 32.600 0.217 0.000 1.517 504 M HN 0.751 nan 8.290 nan 0.000 0.427 505 T N -0.120 114.471 114.554 0.062 0.000 2.716 505 T HA 0.540 4.890 4.350 0.000 0.000 0.286 505 T C -0.755 173.962 174.700 0.028 0.000 1.052 505 T CA -0.924 61.203 62.100 0.043 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 1.076 121.488 120.400 0.019 0.000 2.399 506 D HA 0.446 5.086 4.640 0.000 0.000 0.241 506 D C 0.226 176.532 176.300 0.010 0.000 1.133 506 D CA -0.042 53.962 54.000 0.007 0.000 0.890 506 D CB 0.898 41.705 40.800 0.011 0.000 1.201 506 D HN 0.856 nan 8.370 nan 0.000 0.432 507 A N 2.515 125.332 122.820 -0.006 0.000 3.037 507 A HA 0.336 4.656 4.320 0.000 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 -0.656 18.326 19.000 -0.030 0.000 1.112 507 A HN 0.519 nan 8.150 nan 0.000 0.606 508 D N -1.864 118.542 120.400 0.010 0.000 2.752 508 D HA 0.303 4.943 4.640 0.000 0.000 0.313 508 D C 1.022 177.335 176.300 0.022 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 -2.807 111.757 114.554 0.017 0.000 2.746 509 T HA -0.170 4.180 4.350 0.000 0.000 0.267 509 T C 0.912 175.640 174.700 0.046 0.000 1.039 509 T CA 1.597 63.710 62.100 0.020 0.000 1.142 509 T CB -0.523 68.342 68.868 -0.005 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 4.662 4.640 0.000 0.000 0.203 510 D C 2.416 178.771 176.300 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 1.350 110.185 108.800 0.058 0.000 2.418 511 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 511 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 511 G C 1.769 176.704 174.900 0.058 0.000 1.158 511 G CA 1.091 46.219 45.100 0.048 0.000 0.771 511 G HN 0.346 nan 8.290 nan 0.000 0.545 512 A N 0.053 122.914 122.820 0.068 0.000 1.877 512 A HA -0.127 4.193 4.320 0.000 0.000 0.216 512 A C 2.071 179.718 177.584 0.105 0.000 1.186 512 A CA 1.889 53.969 52.037 0.073 0.000 0.620 512 A CB -0.962 18.077 19.000 0.065 0.000 0.822 512 A HN 0.581 nan 8.150 nan 0.000 0.443 513 H N -0.594 118.478 119.070 0.002 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 1.824 57.869 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 -0.053 0.000 2.286 514 I HA -0.291 3.879 4.170 0.000 0.000 0.248 514 I C 2.626 178.711 176.117 -0.053 0.000 1.115 514 I CA 1.203 62.439 61.300 -0.108 0.000 1.392 514 I CB -0.175 37.799 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 0.000 0.000 0.202 515 Q C 2.236 178.246 176.000 0.017 0.000 0.978 515 Q CA 2.016 57.837 55.803 0.029 0.000 0.844 515 Q CB -0.394 28.370 28.738 0.043 0.000 0.898 515 Q HN 0.444 nan 8.270 nan 0.000 0.426 516 T N 1.543 116.095 114.554 -0.003 0.000 2.665 516 T HA -0.156 4.194 4.350 0.000 0.000 0.268 516 T C 1.855 176.532 174.700 -0.039 0.000 1.035 516 T CA 1.170 63.262 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 0.034 121.194 121.223 -0.104 0.000 2.056 517 L HA -0.021 4.319 4.340 0.000 0.000 0.207 517 L C 2.432 179.274 176.870 -0.046 0.000 1.078 517 L CA 1.033 55.806 54.840 -0.112 0.000 0.749 517 L CB -0.460 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 -0.890 120.314 121.223 -0.031 0.000 2.044 518 L HA -0.193 4.147 4.340 0.000 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 -0.427 120.874 121.223 0.130 0.000 2.042 519 L HA -0.237 4.103 4.340 0.000 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 -1.245 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 -2.124 112.479 114.554 0.081 0.000 2.720 520 T HA -0.309 4.041 4.350 0.000 0.000 0.268 520 T C 1.702 176.499 174.700 0.161 0.000 1.037 520 T CA 1.558 63.722 62.100 0.108 0.000 1.144 520 T CB -0.881 68.027 68.868 0.067 0.000 0.864 520 T HN 0.375 nan 8.240 nan 0.000 0.444 521 F N 1.236 121.166 119.950 -0.033 0.000 2.051 521 F HA 0.007 4.534 4.527 0.000 0.000 0.296 521 F C 1.907 177.699 175.800 -0.014 0.000 1.122 521 F CA 1.175 59.145 58.000 -0.050 0.000 1.201 521 F CB -0.345 38.487 39.000 -0.280 0.000 0.978 521 F HN 0.060 nan 8.300 nan 0.000 0.472 522 F N -0.056 119.706 119.950 -0.312 0.000 2.126 522 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 522 F C 2.331 177.933 175.800 -0.329 0.000 1.096 522 F CA 1.654 59.380 58.000 -0.456 0.000 1.255 522 F CB -1.662 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 -0.263 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 -0.088 0.000 0.975 523 Y HN -0.169 nan 8.280 nan 0.000 0.498 524 R N -1.010 119.269 120.500 -0.368 0.000 2.075 524 R HA -0.152 4.188 4.340 0.000 0.000 0.232 524 R C 1.981 177.716 176.300 -0.942 0.000 1.126 524 R CA 2.035 57.727 56.100 -0.680 0.000 0.963 524 R CB -1.132 28.832 30.300 -0.559 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 -0.381 0.000 2.382 525 Y HA 0.234 4.784 4.550 0.000 0.000 0.292 525 Y C 1.907 177.518 175.900 -0.481 0.000 1.151 525 Y CA 0.144 58.033 58.100 -0.351 0.000 1.198 525 Y CB -0.116 38.202 38.460 -0.237 0.000 1.195 525 Y HN -0.204 nan 8.280 nan 0.000 0.530 526 M N 1.349 120.624 119.600 -0.543 0.000 2.752 526 M HA 0.081 4.561 4.480 0.000 0.000 0.216 526 M C 1.609 177.440 176.300 -0.781 0.000 1.261 526 M CA 0.348 55.089 55.300 -0.932 0.000 1.020 526 M CB -0.165 32.029 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 0.000 0.000 0.247 527 R C -0.945 175.196 176.300 -0.265 0.000 1.151 527 R CA 1.788 57.660 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 -0.058 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 0.000 0.000 0.212 529 L C 2.185 179.049 176.870 -0.010 0.000 1.073 529 L CA 1.994 56.798 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 3.867 4.120 0.000 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 0.749 120.941 120.200 -0.012 0.000 2.077 531 E HA -0.139 4.211 4.350 0.000 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 0.000 0.000 0.208 532 A C 1.412 179.013 177.584 0.028 0.000 1.223 532 A CA 0.658 52.777 52.037 0.135 0.000 0.833 532 A CB -0.804 18.387 19.000 0.318 0.000 0.830 532 A HN 0.310 nan 8.150 nan 0.000 0.483 533 G N -1.071 107.701 108.800 -0.046 0.000 2.273 533 G HA2 -0.311 3.649 3.960 0.000 0.000 0.280 533 G HA3 -0.311 3.649 3.960 0.000 0.000 0.280 533 G C 0.281 175.003 174.900 -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 -1.684 117.318 119.070 -0.114 0.000 2.553 534 H HA 0.372 4.928 4.556 0.000 0.000 0.265 534 H C 1.119 176.438 175.328 -0.016 0.000 0.964 534 H CA 0.690 56.749 56.048 0.020 0.000 1.156 534 H CB 0.776 30.561 29.762 0.038 0.000 1.411 534 H HN 0.333 nan 8.280 nan 0.000 0.558 535 V N 1.665 121.470 119.914 -0.181 0.000 2.370 535 V HA 0.224 4.344 4.120 0.000 0.000 0.283 535 V C -0.752 175.152 176.094 -0.318 0.000 1.023 535 V CA -0.676 61.510 62.300 -0.190 0.000 0.857 535 V CB 0.463 32.130 31.823 -0.259 0.000 0.985 535 V HN 0.208 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 5.274 4.550 0.000 0.000 0.337 536 Y C 0.095 175.950 175.900 -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 40.453 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 0.000 0.000 0.292 537 I C -0.620 175.539 176.117 0.071 0.000 1.040 537 I CA -1.016 60.325 61.300 0.069 0.000 1.068 537 I CB 1.931 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 6.796 129.654 122.820 0.063 0.000 2.295 538 A HA 0.818 5.138 4.320 0.000 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 0.715 19.774 19.000 0.098 0.000 1.136 538 A HN 0.717 nan 8.150 nan 0.000 0.493 539 L N 2.826 124.140 121.223 0.152 0.000 2.356 539 L HA 0.319 4.659 4.340 0.000 0.000 0.264 539 L C -2.418 174.707 176.870 0.425 0.000 1.029 539 L CA -1.797 53.198 54.840 0.259 0.000 0.897 539 L CB 1.246 43.456 42.059 0.251 0.000 1.256 539 L HN 0.419 nan 8.230 nan 0.000 0.444 540 P HA 0.128 nan 4.420 nan 0.000 0.269 540 P C -2.441 174.739 177.300 -0.201 0.000 1.209 540 P CA -1.100 62.011 63.100 0.019 0.000 0.776 540 P CB -0.152 31.496 31.700 -0.087 0.000 0.876 541 P HA 0.130 nan 4.420 nan 0.000 0.275 541 P C 0.304 177.256 177.300 -0.580 0.000 1.228 541 P CA 0.119 62.431 63.100 -1.313 0.000 0.786 541 P CB 0.643 31.614 31.700 -1.214 0.000 0.927 542 L N 0.612 121.530 121.223 -0.508 0.000 2.477 542 L HA 0.164 4.504 4.340 0.000 0.000 0.220 542 L C 0.155 176.651 176.870 -0.622 0.000 1.106 542 L CA 0.665 55.186 54.840 -0.531 0.000 0.851 542 L CB -0.385 41.230 42.059 -0.739 0.000 0.994 542 L HN 0.347 nan 8.230 nan 0.000 0.462 543 Y N -0.709 119.581 120.300 -0.015 0.000 2.492 543 Y HA 0.525 5.075 4.550 -0.000 0.000 0.346 543 Y C -0.296 175.553 175.900 -0.084 0.000 0.997 543 Y CA -1.097 56.964 58.100 -0.065 0.000 1.025 543 Y CB 1.793 40.190 38.460 -0.104 0.000 1.263 543 Y HN -0.228 nan 8.280 nan 0.000 0.454 544 K N 2.298 122.649 120.400 -0.083 0.000 2.324 544 K HA 0.721 5.041 4.320 0.000 0.000 0.253 544 K C -1.613 174.832 176.600 -0.258 0.000 0.932 544 K CA -0.854 55.270 56.287 -0.272 0.000 0.799 544 K CB 1.483 33.786 32.500 -0.328 0.000 1.154 544 K HN 0.739 nan 8.250 nan 0.000 0.425 545 M N 2.455 121.858 119.600 -0.327 0.000 2.364 545 M HA 0.377 4.857 4.480 0.000 0.000 0.334 545 M C -1.399 174.904 176.300 0.006 0.000 1.107 545 M CA -0.052 55.086 55.300 -0.269 0.000 0.988 545 M CB 1.971 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 1.919 117.712 115.700 0.154 0.000 2.548 546 S HA 1.062 5.532 4.470 0.000 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 1.659 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 1.606 110.407 108.800 0.001 0.000 2.561 550 G HA2 -0.315 3.645 3.960 0.000 0.000 0.289 550 G HA3 -0.315 3.645 3.960 0.000 0.000 0.289 550 G C 1.229 176.133 174.900 0.006 0.000 1.169 550 G CA 1.352 46.454 45.100 0.004 0.000 0.980 550 G HN 1.483 nan 8.290 nan 0.000 0.550 551 K N 1.350 121.752 120.400 0.005 0.000 2.152 551 K HA -0.048 4.272 4.320 0.000 0.000 0.206 551 K C 1.659 178.262 176.600 0.005 0.000 1.048 551 K CA 2.069 58.360 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 0.772 121.171 120.400 -0.002 0.000 2.526 552 K HA 0.152 4.472 4.320 0.000 0.000 0.214 552 K C -1.278 175.313 176.600 -0.014 0.000 1.088 552 K CA -0.206 56.076 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 2.296 122.494 120.200 -0.003 0.000 2.171 553 E HA 0.163 4.513 4.350 0.000 0.000 0.271 553 E C -0.938 175.665 176.600 0.005 0.000 0.916 553 E CA -0.537 55.862 56.400 -0.002 0.000 0.774 553 E CB 1.125 30.832 29.700 0.012 0.000 1.128 553 E HN 0.342 nan 8.360 nan 0.000 0.403 554 E N 2.348 122.540 120.200 -0.013 0.000 2.207 554 E HA 0.495 4.845 4.350 0.000 0.000 0.270 554 E C -1.043 175.622 176.600 0.108 0.000 0.927 554 E CA -0.932 55.468 56.400 -0.001 0.000 0.799 554 E CB 2.394 32.008 29.700 -0.143 0.000 1.172 554 E HN 0.239 nan 8.360 nan 0.000 0.404 555 V N 0.615 120.634 119.914 0.175 0.000 2.888 555 V HA 0.724 4.844 4.120 0.000 0.000 0.309 555 V C -0.791 175.389 176.094 0.143 0.000 1.114 555 V CA -0.682 61.709 62.300 0.152 0.000 0.940 555 V CB 2.007 33.821 31.823 -0.015 0.000 1.021 555 V HN 0.848 nan 8.190 nan 0.000 0.426 556 A N 3.487 126.263 122.820 -0.072 0.000 2.430 556 A HA 0.985 5.305 4.320 0.000 0.000 0.300 556 A C -1.990 175.350 177.584 -0.406 0.000 1.124 556 A CA -0.501 51.466 52.037 -0.116 0.000 0.766 556 A CB 1.652 20.567 19.000 -0.142 0.000 1.328 556 A HN 0.708 nan 8.150 nan 0.000 0.424 557 Y N -0.618 119.704 120.300 0.037 0.000 2.485 557 Y HA 0.707 5.257 4.550 -0.000 0.000 0.345 557 Y C 0.425 176.341 175.900 0.027 0.000 0.998 557 Y CA -0.311 57.774 58.100 -0.025 0.000 1.059 557 Y CB 2.357 40.760 38.460 -0.094 0.000 1.234 557 Y HN 0.961 nan 8.280 nan 0.000 0.461 558 A N 1.714 124.577 122.820 0.071 0.000 2.475 558 A HA 0.544 4.864 4.320 0.000 0.000 0.301 558 A C -0.770 176.916 177.584 0.170 0.000 1.059 558 A CA -0.739 51.444 52.037 0.243 0.000 0.710 558 A CB 1.073 20.167 19.000 0.157 0.000 1.288 558 A HN 1.022 nan 8.150 nan 0.000 0.408 559 W N 0.897 122.318 121.300 0.202 0.000 3.058 559 W HA 0.150 4.810 4.660 0.000 0.000 0.306 559 W C 0.384 177.022 176.519 0.198 0.000 1.188 559 W CA 0.875 58.324 57.345 0.172 0.000 1.651 559 W CB 0.739 30.256 29.460 0.094 0.000 1.051 559 W HN 0.919 nan 8.180 nan 0.000 0.592 560 T N -3.573 111.224 114.554 0.405 0.000 2.843 560 T HA 0.115 4.465 4.350 0.000 0.000 0.302 560 T C 0.927 175.733 174.700 0.176 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 -0.252 4.388 4.640 0.000 0.000 0.190 561 D C 2.054 178.350 176.300 -0.008 0.000 1.011 561 D CA 2.198 56.219 54.000 0.034 0.000 0.860 561 D CB -1.286 39.542 40.800 0.046 0.000 0.961 561 D HN 0.792 nan 8.370 nan 0.000 0.453 562 G N 0.687 109.504 108.800 0.027 0.000 2.404 562 G HA2 -0.260 3.700 3.960 0.000 0.000 0.215 562 G HA3 -0.260 3.700 3.960 0.000 0.000 0.215 562 G C 1.600 176.507 174.900 0.011 0.000 1.174 562 G CA 0.813 45.923 45.100 0.016 0.000 0.780 562 G HN 0.384 nan 8.290 nan 0.000 0.537 563 E N -0.203 120.028 120.200 0.050 0.000 2.118 563 E HA -0.101 4.249 4.350 0.000 0.000 0.195 563 E C 2.434 179.033 176.600 -0.002 0.000 0.992 563 E CA 0.404 56.844 56.400 0.066 0.000 0.804 563 E CB -0.158 29.646 29.700 0.172 0.000 0.741 563 E HN 0.216 nan 8.360 nan 0.000 0.458 564 L N 1.393 122.571 121.223 -0.074 0.000 2.017 564 L HA -0.234 4.106 4.340 0.000 0.000 0.208 564 L C 2.638 179.412 176.870 -0.161 0.000 1.073 564 L CA 2.530 57.242 54.840 -0.212 0.000 0.745 564 L CB -1.410 40.365 42.059 -0.473 0.000 0.894 564 L HN 0.200 nan 8.230 nan 0.000 0.432 565 E N -0.155 119.976 120.200 -0.115 0.000 2.070 565 E HA -0.312 4.038 4.350 0.000 0.000 0.197 565 E C 2.063 178.633 176.600 -0.050 0.000 1.004 565 E CA 2.333 58.688 56.400 -0.075 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 0.570 120.751 120.200 -0.033 0.000 2.033 566 E HA -0.125 4.225 4.350 0.000 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 -0.012 0.000 0.815 566 E CB -0.878 28.828 29.700 0.009 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 -0.077 0.000 2.012 567 L HA -0.210 4.130 4.340 0.000 0.000 0.210 567 L C 3.390 180.174 176.870 -0.144 0.000 1.073 567 L CA 2.288 57.025 54.840 -0.171 0.000 0.748 567 L CB -0.714 41.154 42.059 -0.318 0.000 0.891 567 L HN 0.578 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 4.130 4.340 0.000 0.000 0.238 568 R C 2.399 178.713 176.300 0.023 0.000 1.136 568 R CA 2.252 58.319 56.100 -0.054 0.000 0.959 568 R CB -1.709 28.548 30.300 -0.071 0.000 0.856 568 R HN 0.499 nan 8.270 nan 0.000 0.437 569 K N -0.452 119.958 120.400 0.017 0.000 2.057 569 K HA -0.077 4.243 4.320 0.000 0.000 0.207 569 K C 2.722 179.369 176.600 0.079 0.000 1.049 569 K CA 2.234 58.544 56.287 0.038 0.000 0.931 569 K CB -1.429 31.085 32.500 0.023 0.000 0.714 569 K HN 0.844 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 0.000 0.000 0.202 570 Q C 2.098 178.265 176.000 0.278 0.000 0.984 570 Q CA 1.760 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 1.010 120.956 119.950 -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 -0.101 57.892 58.000 -0.012 0.000 1.462 571 F CB -1.142 37.845 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 0.152 0.000 2.448 572 G HA2 -0.253 3.707 3.960 0.000 0.000 0.904 572 G HA3 -0.253 3.707 3.960 0.000 0.000 0.904 572 G C 0.666 175.608 174.900 0.071 0.000 1.410 572 G CA 0.461 45.610 45.100 0.082 0.000 0.886 572 G HN 0.644 nan 8.290 nan 0.000 0.502 573 K N -0.839 119.583 120.400 0.038 0.000 2.180 573 K HA 0.646 4.966 4.320 0.000 0.000 0.251 573 K C 2.055 178.669 176.600 0.024 0.000 1.014 573 K CA 1.135 57.439 56.287 0.027 0.000 0.913 573 K CB 0.070 32.579 32.500 0.014 0.000 1.008 573 K HN 2.663 nan 8.250 nan 0.000 0.490 574 G N -1.196 107.616 108.800 0.019 0.000 2.383 574 G HA2 0.054 4.014 3.960 0.000 0.000 0.229 574 G HA3 0.054 4.014 3.960 0.000 0.000 0.229 574 G C 0.805 175.722 174.900 0.029 0.000 1.089 574 G CA 0.607 45.716 45.100 0.015 0.000 0.640 574 G HN 2.108 nan 8.290 nan 0.000 0.510 575 A N 1.394 124.250 122.820 0.059 0.000 2.492 575 A HA 0.608 4.928 4.320 0.000 0.000 0.254 575 A C 0.845 178.469 177.584 0.066 0.000 1.091 575 A CA 1.624 53.728 52.037 0.112 0.000 0.768 575 A CB 0.026 19.177 19.000 0.252 0.000 1.028 575 A HN 1.923 nan 8.150 nan 0.000 0.498 576 T N 0.887 115.470 114.554 0.049 0.000 2.925 576 T HA 0.585 4.935 4.350 0.000 0.000 0.285 576 T C -0.420 174.267 174.700 -0.021 0.000 1.021 576 T CA -0.724 61.380 62.100 0.006 0.000 1.042 576 T CB 1.107 69.972 68.868 -0.005 0.000 1.037 576 T HN 1.120 nan 8.240 nan 0.000 0.481 577 L N 1.653 122.850 121.223 -0.043 0.000 2.317 577 L HA 0.639 4.979 4.340 0.000 0.000 0.281 577 L C -0.333 176.494 176.870 -0.071 0.000 1.024 577 L CA -0.494 54.307 54.840 -0.065 0.000 0.810 577 L CB 1.778 43.800 42.059 -0.062 0.000 1.240 577 L HN 0.937 nan 8.230 nan 0.000 0.427 578 Q N 3.644 123.372 119.800 -0.120 0.000 2.312 578 Q HA 0.489 4.829 4.340 0.000 0.000 0.263 578 Q C -1.041 174.850 176.000 -0.182 0.000 0.995 578 Q CA -0.764 54.920 55.803 -0.198 0.000 0.853 578 Q CB 1.423 29.943 28.738 -0.364 0.000 1.300 578 Q HN 0.728 nan 8.270 nan 0.000 0.448 579 R N 2.970 123.377 120.500 -0.154 0.000 2.246 579 R HA 0.234 4.574 4.340 0.000 0.000 0.332 579 R C -1.278 174.906 176.300 -0.193 0.000 0.974 579 R CA -0.448 55.564 56.100 -0.147 0.000 0.837 579 R CB 0.689 30.965 30.300 -0.039 0.000 1.145 579 R HN 0.565 nan 8.270 nan 0.000 0.467 580 Y N 2.903 123.097 120.300 -0.177 0.000 2.605 580 Y HA -0.045 4.505 4.550 -0.000 0.000 0.336 580 Y C 1.144 176.973 175.900 -0.119 0.000 1.111 580 Y CA 0.530 58.551 58.100 -0.131 0.000 1.422 580 Y CB 0.752 39.123 38.460 -0.149 0.000 1.193 580 Y HN 0.416 nan 8.280 nan 0.000 0.526 581 K N 2.140 122.589 120.400 0.081 0.000 2.404 581 K HA 0.321 4.641 4.320 0.000 0.000 0.194 581 K C 0.689 177.314 176.600 0.041 0.000 1.023 581 K CA 0.381 56.688 56.287 0.033 0.000 1.094 581 K CB 0.482 32.991 32.500 0.015 0.000 0.841 581 K HN 0.839 nan 8.250 nan 0.000 0.523 582 G N -0.546 108.297 108.800 0.073 0.000 2.356 582 G HA2 0.101 4.061 3.960 0.000 0.000 0.294 582 G HA3 0.101 4.061 3.960 0.000 0.000 0.294 582 G C -0.183 174.726 174.900 0.015 0.000 1.423 582 G CA -0.904 44.217 45.100 0.035 0.000 0.806 582 G HN -0.038 nan 8.290 nan 0.000 0.527 583 L N 0.633 121.847 121.223 -0.016 0.000 2.217 583 L HA 0.078 4.418 4.340 0.000 0.000 0.211 583 L C 2.917 179.780 176.870 -0.010 0.000 1.107 583 L CA 1.527 56.340 54.840 -0.044 0.000 0.783 583 L CB -0.318 41.725 42.059 -0.026 0.000 0.919 583 L HN 0.749 nan 8.230 nan 0.000 0.442 584 G N -0.255 108.555 108.800 0.017 0.000 2.470 584 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 584 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 584 G C 1.327 176.258 174.900 0.051 0.000 1.121 584 G CA 0.309 45.425 45.100 0.027 0.000 0.766 584 G HN 0.446 nan 8.290 nan 0.000 0.553 585 E N -0.254 119.999 120.200 0.089 0.000 2.482 585 E HA 0.101 4.451 4.350 0.000 0.000 0.196 585 E C 0.856 177.579 176.600 0.205 0.000 1.047 585 E CA 0.087 56.579 56.400 0.154 0.000 0.869 585 E CB -0.035 29.804 29.700 0.231 0.000 0.836 585 E HN 0.610 nan 8.360 nan 0.000 0.520 586 M N -0.062 119.610 119.600 0.120 0.000 2.456 586 M HA 0.424 4.904 4.480 0.000 0.000 0.324 586 M C -0.231 176.102 176.300 0.055 0.000 1.124 586 M CA -1.072 54.289 55.300 0.103 0.000 0.959 586 M CB 1.438 34.004 32.600 -0.057 0.000 1.692 586 M HN -0.336 nan 8.290 nan 0.000 0.444 587 N N 0.837 119.583 118.700 0.077 0.000 2.328 587 N HA 0.370 5.110 4.740 0.000 0.000 0.277 587 N C 0.846 176.378 175.510 0.037 0.000 1.286 587 N CA 0.283 53.366 53.050 0.055 0.000 0.949 587 N CB 0.493 39.022 38.487 0.069 0.000 1.136 587 N HN 0.877 nan 8.380 nan 0.000 0.550 588 A N 0.075 122.914 122.820 0.032 0.000 1.878 588 A HA -0.109 4.211 4.320 0.000 0.000 0.213 588 A C 1.535 179.155 177.584 0.061 0.000 1.192 588 A CA 1.406 53.457 52.037 0.023 0.000 0.619 588 A CB -0.545 18.453 19.000 -0.003 0.000 0.837 588 A HN 0.784 nan 8.150 nan 0.000 0.446 589 D N 0.252 120.691 120.400 0.066 0.000 2.123 589 D HA -0.265 4.375 4.640 0.000 0.000 0.196 589 D C 1.769 178.160 176.300 0.152 0.000 0.992 589 D CA 1.797 55.868 54.000 0.118 0.000 0.833 589 D CB -0.879 39.975 40.800 0.090 0.000 0.954 589 D HN 0.624 nan 8.370 nan 0.000 0.455 590 Q N 0.086 119.943 119.800 0.095 0.000 2.050 590 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 590 Q C 2.668 178.643 176.000 -0.043 0.000 0.980 590 Q CA 0.733 56.556 55.803 0.033 0.000 0.840 590 Q CB -0.189 28.599 28.738 0.084 0.000 0.898 590 Q HN 0.323 nan 8.270 nan 0.000 0.424 591 L N 0.335 121.554 121.223 -0.007 0.000 2.043 591 L HA -0.225 4.115 4.340 0.000 0.000 0.212 591 L C 2.279 179.161 176.870 0.019 0.000 1.075 591 L CA 1.398 56.222 54.840 -0.026 0.000 0.752 591 L CB -0.417 41.635 42.059 -0.012 0.000 0.891 591 L HN 0.583 nan 8.230 nan 0.000 0.432 592 W N 0.995 122.239 121.300 -0.094 0.000 2.353 592 W HA -0.315 4.346 4.660 0.000 0.000 0.319 592 W C 2.392 178.877 176.519 -0.058 0.000 1.207 592 W CA 2.357 59.654 57.345 -0.079 0.000 1.291 592 W CB -0.439 28.982 29.460 -0.066 0.000 1.159 592 W HN 0.289 nan 8.180 nan 0.000 0.478 593 E N 0.408 120.560 120.200 -0.079 0.000 2.070 593 E HA -0.331 4.019 4.350 0.000 0.000 0.197 593 E C 1.748 178.195 176.600 -0.254 0.000 1.004 593 E CA 3.211 59.495 56.400 -0.194 0.000 0.805 593 E CB -1.655 28.016 29.700 -0.047 0.000 0.744 593 E HN 0.481 nan 8.360 nan 0.000 0.451 594 T N -4.049 110.364 114.554 -0.235 0.000 3.051 594 T HA 0.056 4.406 4.350 0.000 0.000 0.255 594 T C 1.848 176.562 174.700 0.024 0.000 1.085 594 T CA 1.874 63.904 62.100 -0.116 0.000 1.109 594 T CB 0.265 68.960 68.868 -0.289 0.000 0.921 594 T HN 0.620 nan 8.240 nan 0.000 0.488 595 T N -1.831 112.684 114.554 -0.064 0.000 3.186 595 T HA 0.421 4.771 4.350 0.000 0.000 0.292 595 T C 1.214 175.912 174.700 -0.003 0.000 0.915 595 T CA -0.410 61.698 62.100 0.013 0.000 0.902 595 T CB -0.019 68.889 68.868 0.068 0.000 1.192 595 T HN 0.270 nan 8.240 nan 0.000 0.563 596 M N 0.610 120.122 119.600 -0.147 0.000 2.447 596 M HA 0.400 4.880 4.480 0.000 0.000 0.255 596 M C 0.364 176.418 176.300 -0.410 0.000 1.289 596 M CA -0.173 55.047 55.300 -0.133 0.000 1.128 596 M CB 0.432 32.974 32.600 -0.098 0.000 1.540 596 M HN 0.083 nan 8.290 nan 0.000 0.557 597 N N 2.740 120.834 118.700 -1.009 0.000 2.406 597 N HA 0.090 4.830 4.740 0.000 0.000 0.265 597 N C -2.128 173.071 175.510 -0.519 0.000 1.203 597 N CA -1.587 50.602 53.050 -1.435 0.000 0.945 597 N CB 0.986 38.245 38.487 -2.047 0.000 1.165 597 N HN -0.127 nan 8.380 nan 0.000 0.485 598 P HA -0.212 nan 4.420 nan 0.000 0.218 598 P C 1.040 178.279 177.300 -0.100 0.000 1.152 598 P CA 2.281 65.339 63.100 -0.070 0.000 0.857 598 P CB 0.145 31.880 31.700 0.058 0.000 0.787 599 E N -0.694 119.443 120.200 -0.104 0.000 2.106 599 E HA -0.178 4.172 4.350 0.000 0.000 0.192 599 E C 1.813 178.347 176.600 -0.110 0.000 0.984 599 E CA 2.081 58.434 56.400 -0.078 0.000 0.806 599 E CB -1.887 27.792 29.700 -0.033 0.000 0.750 599 E HN 0.501 nan 8.360 nan 0.000 0.458 600 T N -2.228 112.222 114.554 -0.172 0.000 2.990 600 T HA 0.116 4.466 4.350 0.000 0.000 0.250 600 T C 1.265 175.852 174.700 -0.188 0.000 1.041 600 T CA 0.176 62.178 62.100 -0.164 0.000 1.010 600 T CB -0.253 68.515 68.868 -0.166 0.000 1.003 600 T HN 0.531 nan 8.240 nan 0.000 0.499 601 R N 1.228 121.607 120.500 -0.202 0.000 2.641 601 R HA 0.449 4.789 4.340 0.000 0.000 0.269 601 R C -0.580 175.616 176.300 -0.173 0.000 1.074 601 R CA -0.227 55.773 56.100 -0.167 0.000 1.133 601 R CB 0.270 30.491 30.300 -0.132 0.000 1.029 601 R HN 0.086 nan 8.270 nan 0.000 0.488 602 T N 3.363 117.802 114.554 -0.192 0.000 2.809 602 T HA 0.482 4.833 4.350 0.000 0.000 0.284 602 T C -0.531 174.112 174.700 -0.096 0.000 0.992 602 T CA -0.826 61.154 62.100 -0.200 0.000 0.957 602 T CB 0.551 69.194 68.868 -0.376 0.000 0.942 602 T HN 0.524 nan 8.240 nan 0.000 0.439 603 L N 4.808 126.005 121.223 -0.044 0.000 2.322 603 L HA 0.694 5.034 4.340 0.000 0.000 0.269 603 L C -0.173 176.732 176.870 0.058 0.000 1.012 603 L CA -1.349 53.510 54.840 0.032 0.000 0.815 603 L CB 1.923 44.017 42.059 0.059 0.000 1.295 603 L HN 0.534 nan 8.230 nan 0.000 0.438 604 I N 1.193 121.811 120.570 0.080 0.000 2.460 604 I HA 0.442 4.612 4.170 0.000 0.000 0.298 604 I C -0.151 175.981 176.117 0.025 0.000 0.989 604 I CA -0.524 60.801 61.300 0.041 0.000 1.173 604 I CB 1.833 39.845 38.000 0.021 0.000 1.338 604 I HN 0.544 nan 8.210 nan 0.000 0.456 605 R N 4.793 125.246 120.500 -0.078 0.000 2.437 605 R HA 0.610 4.950 4.340 0.000 0.000 0.310 605 R C -1.502 174.653 176.300 -0.241 0.000 0.955 605 R CA -0.583 55.327 56.100 -0.318 0.000 0.851 605 R CB 1.703 31.812 30.300 -0.317 0.000 1.161 605 R HN 0.432 nan 8.270 nan 0.000 0.446 606 V N 4.082 123.825 119.914 -0.285 0.000 2.465 606 V HA 0.340 4.460 4.120 0.000 0.000 0.279 606 V C 0.316 176.313 176.094 -0.161 0.000 1.045 606 V CA -0.364 61.836 62.300 -0.166 0.000 0.938 606 V CB 1.331 33.078 31.823 -0.125 0.000 0.986 606 V HN 0.978 nan 8.190 nan 0.000 0.467 607 T N 2.410 116.901 114.554 -0.104 0.000 2.916 607 T HA 0.795 5.145 4.350 0.000 0.000 0.292 607 T C -0.790 173.880 174.700 -0.050 0.000 1.055 607 T CA -0.747 61.305 62.100 -0.080 0.000 1.009 607 T CB 2.076 70.902 68.868 -0.070 0.000 1.118 607 T HN 0.536 nan 8.240 nan 0.000 0.497 608 I N -0.163 120.389 120.570 -0.029 0.000 2.406 608 I HA 0.728 4.898 4.170 0.000 0.000 0.290 608 I C -0.263 175.847 176.117 -0.011 0.000 0.999 608 I CA -1.028 60.263 61.300 -0.015 0.000 1.124 608 I CB 0.997 39.010 38.000 0.022 0.000 1.289 608 I HN 1.009 nan 8.210 nan 0.000 0.441 609 E N 5.962 126.153 120.200 -0.015 0.000 2.101 609 E HA 0.624 4.974 4.350 0.000 0.000 0.260 609 E C -0.129 176.468 176.600 -0.005 0.000 0.897 609 E CA -0.095 56.299 56.400 -0.010 0.000 0.744 609 E CB 0.373 30.066 29.700 -0.012 0.000 1.140 609 E HN 0.926 nan 8.360 nan 0.000 0.419 610 D N 0.579 120.981 120.400 0.002 0.000 4.889 610 D HA -0.166 4.474 4.640 0.000 0.000 0.287 610 D C -0.299 176.012 176.300 0.020 0.000 2.146 610 D CA 0.608 54.613 54.000 0.007 0.000 1.328 610 D CB -0.462 40.340 40.800 0.003 0.000 0.970 610 D HN 0.529 nan 8.370 nan 0.000 1.142 611 L N -0.068 121.172 121.223 0.028 0.000 1.998 611 L HA 0.397 4.737 4.340 0.000 0.000 0.194 611 L C 2.305 179.210 176.870 0.058 0.000 1.198 611 L CA 1.475 56.352 54.840 0.062 0.000 1.134 611 L CB -1.206 40.888 42.059 0.057 0.000 2.366 611 L HN 0.573 nan 8.230 nan 0.000 0.504 612 A N 0.184 123.025 122.820 0.036 0.000 1.883 612 A HA -0.193 4.127 4.320 0.000 0.000 0.217 612 A C 2.181 179.772 177.584 0.012 0.000 1.186 612 A CA 1.743 53.797 52.037 0.028 0.000 0.624 612 A CB -0.435 18.576 19.000 0.019 0.000 0.822 612 A HN 0.318 nan 8.150 nan 0.000 0.444 613 R N -0.259 120.243 120.500 0.003 0.000 2.096 613 R HA -0.154 4.186 4.340 0.000 0.000 0.240 613 R C 2.466 178.740 176.300 -0.043 0.000 1.139 613 R CA 1.608 57.703 56.100 -0.008 0.000 0.952 613 R CB -1.508 28.789 30.300 -0.005 0.000 0.854 613 R HN 0.554 nan 8.270 nan 0.000 0.436 614 A N 1.241 124.018 122.820 -0.072 0.000 1.851 614 A HA -0.260 4.060 4.320 0.000 0.000 0.216 614 A C 2.219 179.651 177.584 -0.253 0.000 1.195 614 A CA 1.962 53.881 52.037 -0.196 0.000 0.622 614 A CB -0.585 18.272 19.000 -0.239 0.000 0.831 614 A HN 0.385 nan 8.150 nan 0.000 0.444 615 E N -0.141 120.004 120.200 -0.091 0.000 2.097 615 E HA -0.218 4.132 4.350 0.000 0.000 0.196 615 E C 2.188 178.768 176.600 -0.034 0.000 1.000 615 E CA 1.740 58.150 56.400 0.018 0.000 0.804 615 E CB -0.217 29.564 29.700 0.135 0.000 0.740 615 E HN 0.568 nan 8.360 nan 0.000 0.454 616 R N -0.322 120.159 120.500 -0.032 0.000 2.080 616 R HA -0.157 4.183 4.340 0.000 0.000 0.236 616 R C 2.653 178.911 176.300 -0.070 0.000 1.137 616 R CA 1.805 57.888 56.100 -0.028 0.000 0.943 616 R CB -0.370 29.928 30.300 -0.004 0.000 0.846 616 R HN 0.141 nan 8.270 nan 0.000 0.431 617 R N 0.552 120.991 120.500 -0.101 0.000 2.080 617 R HA -0.136 4.204 4.340 0.000 0.000 0.236 617 R C 2.124 178.289 176.300 -0.224 0.000 1.137 617 R CA 1.728 57.730 56.100 -0.164 0.000 0.943 617 R CB -0.469 29.742 30.300 -0.148 0.000 0.846 617 R HN 0.034 nan 8.270 nan 0.000 0.431 618 V N 1.753 121.531 119.914 -0.226 0.000 2.332 618 V HA -0.271 3.850 4.120 0.000 0.000 0.248 618 V C 1.784 177.802 176.094 -0.127 0.000 1.055 618 V CA 2.136 64.311 62.300 -0.208 0.000 1.038 618 V CB -0.677 30.980 31.823 -0.276 0.000 0.651 618 V HN 0.450 nan 8.190 nan 0.000 0.450 619 N N 0.138 118.785 118.700 -0.089 0.000 2.216 619 N HA -0.098 4.642 4.740 0.000 0.000 0.183 619 N C 1.724 177.190 175.510 -0.072 0.000 1.017 619 N CA 1.427 54.446 53.050 -0.052 0.000 0.861 619 N CB -0.495 37.980 38.487 -0.020 0.000 0.986 619 N HN 0.421 nan 8.380 nan 0.000 0.428 620 V N 1.408 121.257 119.914 -0.109 0.000 2.307 620 V HA -0.142 3.978 4.120 0.000 0.000 0.245 620 V C 2.356 178.340 176.094 -0.183 0.000 1.045 620 V CA 1.217 63.444 62.300 -0.122 0.000 1.024 620 V CB -0.732 31.010 31.823 -0.134 0.000 0.651 620 V HN 0.166 nan 8.190 nan 0.000 0.449 621 L N -0.779 120.268 121.223 -0.293 0.000 1.961 621 L HA -0.102 4.238 4.340 0.000 0.000 0.209 621 L C 2.427 179.211 176.870 -0.143 0.000 1.075 621 L CA 1.377 56.038 54.840 -0.298 0.000 0.749 621 L CB -0.576 41.249 42.059 -0.391 0.000 0.890 621 L HN 0.286 nan 8.230 nan 0.000 0.433 622 M N 0.086 119.620 119.600 -0.110 0.000 2.618 622 M HA 0.156 4.636 4.480 0.000 0.000 0.240 622 M C 0.932 177.219 176.300 -0.021 0.000 1.123 622 M CA 0.080 55.352 55.300 -0.047 0.000 1.060 622 M CB -1.486 31.093 32.600 -0.034 0.000 1.535 622 M HN 0.128 nan 8.290 nan 0.000 0.507 623 G N -0.295 108.487 108.800 -0.030 0.000 2.522 623 G HA2 0.396 4.356 3.960 0.000 0.000 0.304 623 G HA3 0.396 4.356 3.960 0.000 0.000 0.304 623 G C 0.613 175.513 174.900 0.000 0.000 1.210 623 G CA 0.180 45.274 45.100 -0.010 0.000 0.960 623 G HN 0.341 nan 8.290 nan 0.000 0.497 624 D N -0.986 119.418 120.400 0.008 0.000 2.219 624 D HA 0.028 4.668 4.640 0.000 0.000 0.205 624 D C 2.348 178.654 176.300 0.011 0.000 0.970 624 D CA 2.375 56.382 54.000 0.011 0.000 0.851 624 D CB -0.406 40.403 40.800 0.014 0.000 0.943 624 D HN 0.726 nan 8.370 nan 0.000 0.488 625 K N -0.698 119.708 120.400 0.010 0.000 2.044 625 K HA 0.447 4.767 4.320 0.000 0.000 0.204 625 K C 2.135 178.746 176.600 0.018 0.000 1.049 625 K CA 1.551 57.847 56.287 0.014 0.000 0.945 625 K CB -0.444 32.065 32.500 0.015 0.000 0.724 625 K HN 0.982 nan 8.250 nan 0.000 0.440 626 V N -1.970 117.956 119.914 0.020 0.000 0.545 626 V HA -0.381 3.739 4.120 0.000 0.000 0.092 626 V C 2.285 178.403 176.094 0.041 0.000 2.092 626 V CA 3.092 65.409 62.300 0.028 0.000 3.507 626 V CB -1.933 29.906 31.823 0.025 0.000 0.799 626 V HN 0.740 nan 8.190 nan 0.000 0.833 627 E N 0.809 121.031 120.200 0.037 0.000 2.169 627 E HA -0.273 4.077 4.350 0.000 0.000 0.202 627 E C 0.039 176.675 176.600 0.059 0.000 1.016 627 E CA 2.553 58.979 56.400 0.043 0.000 0.817 627 E CB -2.200 27.520 29.700 0.034 0.000 0.736 627 E HN 0.755 nan 8.360 nan 0.000 0.462 628 P HA -0.044 nan 4.420 nan 0.000 0.217 628 P C 1.598 178.974 177.300 0.127 0.000 1.154 628 P CA 1.327 64.478 63.100 0.084 0.000 0.841 628 P CB -0.104 31.632 31.700 0.060 0.000 0.788 629 R N 0.243 120.799 120.500 0.092 0.000 2.083 629 R HA -0.178 4.162 4.340 0.000 0.000 0.237 629 R C 2.487 178.896 176.300 0.182 0.000 1.137 629 R CA 1.632 57.800 56.100 0.114 0.000 0.951 629 R CB -0.425 29.902 30.300 0.046 0.000 0.851 629 R HN -0.048 nan 8.270 nan 0.000 0.434 630 R N 0.694 121.272 120.500 0.129 0.000 2.096 630 R HA -0.197 4.143 4.340 0.000 0.000 0.240 630 R C 2.251 178.637 176.300 0.143 0.000 1.139 630 R CA 2.139 58.317 56.100 0.129 0.000 0.952 630 R CB -0.194 30.158 30.300 0.087 0.000 0.854 630 R HN 0.144 nan 8.270 nan 0.000 0.436 631 K N -0.614 119.863 120.400 0.128 0.000 2.057 631 K HA -0.217 4.103 4.320 0.000 0.000 0.207 631 K C 1.905 178.587 176.600 0.136 0.000 1.049 631 K CA 1.724 58.072 56.287 0.102 0.000 0.931 631 K CB -0.369 32.179 32.500 0.080 0.000 0.714 631 K HN 0.309 nan 8.250 nan 0.000 0.440 632 W N 1.521 122.836 121.300 0.024 0.000 2.321 632 W HA -0.228 4.432 4.660 -0.000 0.000 0.306 632 W C 1.593 178.139 176.519 0.045 0.000 1.217 632 W CA 1.752 59.113 57.345 0.026 0.000 1.257 632 W CB -0.151 29.322 29.460 0.022 0.000 1.145 632 W HN 0.035 nan 8.180 nan 0.000 0.509 633 I N 0.294 121.085 120.570 0.368 0.000 2.202 633 I HA -0.297 3.873 4.170 0.000 0.000 0.242 633 I C 2.240 178.439 176.117 0.138 0.000 1.091 633 I CA 1.841 63.322 61.300 0.301 0.000 1.368 633 I CB -0.662 37.539 38.000 0.335 0.000 1.058 633 I HN 0.027 nan 8.210 nan 0.000 0.410 634 E N 0.706 120.948 120.200 0.070 0.000 2.110 634 E HA -0.230 4.120 4.350 0.000 0.000 0.193 634 E C 1.566 178.091 176.600 -0.126 0.000 0.988 634 E CA 1.326 57.693 56.400 -0.055 0.000 0.804 634 E CB -0.157 29.518 29.700 -0.042 0.000 0.745 634 E HN 0.504 nan 8.360 nan 0.000 0.458 635 D N 0.160 120.474 120.400 -0.143 0.000 2.123 635 D HA -0.054 4.587 4.640 0.000 0.000 0.200 635 D C 1.547 177.677 176.300 -0.283 0.000 0.976 635 D CA 0.871 54.747 54.000 -0.207 0.000 0.831 635 D CB -0.044 40.622 40.800 -0.223 0.000 0.974 635 D HN 0.110 nan 8.370 nan 0.000 0.469 636 N N -0.301 118.149 118.700 -0.417 0.000 2.545 636 N HA 0.018 4.758 4.740 0.000 0.000 0.190 636 N C 0.202 175.562 175.510 -0.250 0.000 1.043 636 N CA 0.092 52.839 53.050 -0.504 0.000 0.879 636 N CB 0.682 38.466 38.487 -1.173 0.000 1.210 636 N HN -0.066 nan 8.380 nan 0.000 0.437 637 V N 2.962 122.823 119.914 -0.090 0.000 2.420 637 V HA 0.139 4.259 4.120 0.000 0.000 0.274 637 V C 0.924 177.146 176.094 0.213 0.000 1.003 637 V CA 0.025 62.433 62.300 0.180 0.000 1.092 637 V CB -0.566 31.527 31.823 0.450 0.000 1.002 637 V HN 0.286 nan 8.190 nan 0.000 0.473 638 K N 6.900 127.388 120.400 0.146 0.000 2.187 638 K HA 0.392 4.712 4.320 0.000 0.000 0.242 638 K C -0.160 176.589 176.600 0.248 0.000 1.179 638 K CA -0.360 55.986 56.287 0.098 0.000 1.097 638 K CB -0.583 31.934 32.500 0.027 0.000 1.634 638 K HN 0.693 nan 8.250 nan 0.000 0.335 639 F N 2.077 122.019 119.950 -0.013 0.000 2.468 639 F HA 0.141 4.668 4.527 0.000 0.000 0.356 639 F C 1.558 177.354 175.800 -0.007 0.000 1.167 639 F CA -1.061 56.936 58.000 -0.005 0.000 1.135 639 F CB 0.113 39.113 39.000 -0.000 0.000 1.197 639 F HN 0.459 nan 8.300 nan 0.000 0.569 640 T N 0.000 114.636 114.554 0.136 0.000 3.816 640 T HA 0.000 4.350 4.350 0.000 0.000 0.228 640 T CA 0.000 62.129 62.100 0.049 0.000 1.349 640 T CB 0.000 68.890 68.868 0.037 0.000 0.612 640 T HN 0.000 nan 8.240 nan 0.000 0.658