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 2oox_1_C DATA FIRST_RESID 448 DATA SEQUENCE RRNKWHFGVR CRGDAPEILL AVYRALQRAG AQFTVPKPVN GKYRSDMYTI DATA SEQUENCE KSRWEIPHCK REGKNTYAYI ELQLYEVMPG CFMLDVKSNG YKDIYSHPER DATA SEQUENCE TADHGMDDLK SSFPFLDLCA MLVCKLFS 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 448 R HA 0.000 nan 4.340 nan 0.000 0.208 448 R C 0.000 176.287 176.300 -0.021 0.000 0.893 448 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 448 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 449 R N 2.055 122.552 120.500 -0.004 0.000 2.248 449 R HA 0.541 4.880 4.340 -0.002 0.000 0.337 449 R C 0.249 176.553 176.300 0.007 0.000 1.106 449 R CA 0.133 56.237 56.100 0.006 0.000 0.959 449 R CB -1.286 29.042 30.300 0.047 0.000 1.075 449 R HN 0.941 nan 8.270 nan 0.000 0.480 450 N N 0.037 118.717 118.700 -0.034 0.000 3.014 450 N HA 0.341 5.080 4.740 -0.002 0.000 0.307 450 N C -0.563 174.945 175.510 -0.003 0.000 1.362 450 N CA -0.870 52.166 53.050 -0.023 0.000 0.714 450 N CB 0.846 39.306 38.487 -0.045 0.000 1.349 450 N HN 0.227 nan 8.380 nan 0.000 0.452 451 K N 0.119 120.508 120.400 -0.020 0.000 2.235 451 K HA 0.189 4.508 4.320 -0.002 0.000 0.266 451 K C -1.338 175.278 176.600 0.027 0.000 0.980 451 K CA -0.357 55.964 56.287 0.056 0.000 0.849 451 K CB 1.346 33.886 32.500 0.066 0.000 1.098 451 K HN 0.426 nan 8.250 nan 0.000 0.445 452 W N 2.110 123.393 121.300 -0.028 0.000 2.161 452 W HA 0.123 4.781 4.660 -0.003 0.000 0.344 452 W C 0.858 177.321 176.519 -0.093 0.000 1.262 452 W CA 0.510 57.781 57.345 -0.124 0.000 1.270 452 W CB 0.426 29.764 29.460 -0.203 0.000 1.126 452 W HN 0.642 nan 8.180 nan 0.000 0.598 453 H N -1.488 117.628 119.070 0.077 0.000 3.046 453 H HA 0.486 5.041 4.556 -0.001 0.000 0.363 453 H C -1.229 174.098 175.328 -0.002 0.000 1.203 453 H CA -1.626 54.418 56.048 -0.006 0.000 1.169 453 H CB 0.426 30.216 29.762 0.047 0.000 1.851 453 H HN 0.248 nan 8.280 nan 0.000 0.546 454 F N 1.785 121.846 119.950 0.184 0.000 2.496 454 F HA 0.365 4.891 4.527 -0.001 0.000 0.344 454 F C 1.844 177.768 175.800 0.208 0.000 1.155 454 F CA 1.746 59.829 58.000 0.139 0.000 1.302 454 F CB 0.398 39.468 39.000 0.116 0.000 1.159 454 F HN 1.174 nan 8.300 nan 0.000 0.595 455 G N 0.722 109.745 108.800 0.372 0.000 2.692 455 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.248 455 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.248 455 G C -1.390 173.681 174.900 0.287 0.000 1.340 455 G CA -0.596 44.683 45.100 0.298 0.000 0.896 455 G HN 0.726 nan 8.290 nan 0.000 0.570 456 V N 1.250 121.328 119.914 0.274 0.000 2.495 456 V HA 0.534 4.653 4.120 -0.002 0.000 0.298 456 V C 0.877 177.134 176.094 0.273 0.000 1.031 456 V CA -0.742 61.736 62.300 0.297 0.000 0.871 456 V CB 1.654 33.611 31.823 0.224 0.000 0.988 456 V HN 0.770 nan 8.190 nan 0.000 0.432 457 R N 2.575 123.219 120.500 0.240 0.000 2.491 457 R HA 0.507 4.846 4.340 -0.002 0.000 0.283 457 R C -0.360 176.018 176.300 0.129 0.000 1.072 457 R CA -0.087 56.081 56.100 0.114 0.000 1.048 457 R CB 0.524 30.808 30.300 -0.028 0.000 0.983 457 R HN 0.947 nan 8.270 nan 0.000 0.450 458 C N 1.375 120.757 119.300 0.137 0.000 3.236 458 C HA 0.833 5.292 4.460 -0.002 0.000 0.312 458 C C -0.683 174.412 174.990 0.174 0.000 1.374 458 C CA -1.239 57.859 59.018 0.133 0.000 1.455 458 C CB 2.274 30.095 27.740 0.134 0.000 1.834 458 C HN 1.031 nan 8.230 nan 0.000 0.460 459 R N 0.807 121.399 120.500 0.153 0.000 2.733 459 R HA 0.753 5.092 4.340 -0.002 0.000 0.272 459 R C 0.150 176.546 176.300 0.160 0.000 1.029 459 R CA 0.446 56.666 56.100 0.200 0.000 0.888 459 R CB 0.919 31.277 30.300 0.096 0.000 1.251 459 R HN 2.655 nan 8.270 nan 0.000 0.464 460 G N 1.311 110.228 108.800 0.196 0.000 2.846 460 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.225 460 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.225 460 G C -1.436 173.566 174.900 0.170 0.000 1.285 460 G CA 0.296 45.476 45.100 0.132 0.000 1.055 460 G HN 0.802 nan 8.290 nan 0.000 0.579 461 D N 0.867 121.301 120.400 0.056 0.000 2.381 461 D HA 0.750 5.389 4.640 -0.002 0.000 0.235 461 D C 1.201 177.429 176.300 -0.120 0.000 1.068 461 D CA 0.922 54.934 54.000 0.019 0.000 0.832 461 D CB 1.289 42.100 40.800 0.019 0.000 1.101 461 D HN 0.882 nan 8.370 nan 0.000 0.515 462 A N 5.220 127.890 122.820 -0.250 0.000 1.884 462 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 462 A C -0.514 177.025 177.584 -0.075 0.000 1.197 462 A CA 1.467 53.235 52.037 -0.448 0.000 0.637 462 A CB -1.544 17.174 19.000 -0.470 0.000 0.827 462 A HN 0.616 nan 8.150 nan 0.000 0.450 463 P HA -0.181 nan 4.420 nan 0.000 0.216 463 P C 1.407 178.680 177.300 -0.045 0.000 1.153 463 P CA 1.783 64.869 63.100 -0.023 0.000 0.858 463 P CB -0.012 31.663 31.700 -0.040 0.000 0.789 464 E N -0.583 119.589 120.200 -0.047 0.000 2.152 464 E HA -0.107 4.242 4.350 -0.002 0.000 0.192 464 E C 1.849 178.421 176.600 -0.047 0.000 0.983 464 E CA 0.795 57.172 56.400 -0.039 0.000 0.818 464 E CB -0.943 28.741 29.700 -0.027 0.000 0.758 464 E HN 0.131 nan 8.360 nan 0.000 0.467 465 I N -0.006 120.514 120.570 -0.083 0.000 2.163 465 I HA -0.210 3.959 4.170 -0.002 0.000 0.240 465 I C 2.221 178.295 176.117 -0.070 0.000 1.081 465 I CA 0.711 61.953 61.300 -0.096 0.000 1.353 465 I CB -0.281 37.595 38.000 -0.206 0.000 1.054 465 I HN 0.229 nan 8.210 nan 0.000 0.407 466 L N 0.625 121.816 121.223 -0.054 0.000 2.043 466 L HA -0.235 4.104 4.340 -0.002 0.000 0.212 466 L C 2.256 179.135 176.870 0.016 0.000 1.075 466 L CA 1.758 56.577 54.840 -0.036 0.000 0.752 466 L CB -0.649 41.394 42.059 -0.027 0.000 0.891 466 L HN 0.231 nan 8.230 nan 0.000 0.432 467 L N -0.590 120.640 121.223 0.012 0.000 2.131 467 L HA -0.052 4.287 4.340 -0.002 0.000 0.210 467 L C 2.340 179.216 176.870 0.010 0.000 1.092 467 L CA 2.002 56.858 54.840 0.027 0.000 0.759 467 L CB -0.971 41.079 42.059 -0.014 0.000 0.903 467 L HN 0.244 nan 8.230 nan 0.000 0.435 468 A N -1.178 121.634 122.820 -0.015 0.000 1.930 468 A HA -0.019 4.300 4.320 -0.002 0.000 0.215 468 A C 2.174 179.737 177.584 -0.035 0.000 1.176 468 A CA 1.392 53.421 52.037 -0.013 0.000 0.632 468 A CB -0.906 18.092 19.000 -0.003 0.000 0.819 468 A HN 0.274 nan 8.150 nan 0.000 0.445 469 V N -1.147 118.719 119.914 -0.079 0.000 2.287 469 V HA -0.343 3.776 4.120 -0.002 0.000 0.248 469 V C 2.336 178.269 176.094 -0.268 0.000 1.053 469 V CA 2.168 64.373 62.300 -0.158 0.000 1.027 469 V CB -1.324 30.369 31.823 -0.218 0.000 0.646 469 V HN 0.653 nan 8.190 nan 0.000 0.447 470 Y N 0.346 120.493 120.300 -0.254 0.000 2.151 470 Y HA -0.271 4.278 4.550 -0.001 0.000 0.284 470 Y C 2.826 178.491 175.900 -0.392 0.000 1.166 470 Y CA 2.028 59.848 58.100 -0.468 0.000 1.163 470 Y CB -0.268 37.920 38.460 -0.454 0.000 0.974 470 Y HN 0.091 nan 8.280 nan 0.000 0.511 471 R N -0.443 120.026 120.500 -0.052 0.000 2.075 471 R HA -0.151 4.188 4.340 -0.002 0.000 0.232 471 R C 2.537 178.823 176.300 -0.024 0.000 1.126 471 R CA 1.032 57.117 56.100 -0.025 0.000 0.963 471 R CB -0.559 29.739 30.300 -0.003 0.000 0.858 471 R HN 0.332 nan 8.270 nan 0.000 0.435 472 A N 1.177 123.977 122.820 -0.033 0.000 1.883 472 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 472 A C 2.145 179.713 177.584 -0.027 0.000 1.186 472 A CA 1.371 53.405 52.037 -0.005 0.000 0.624 472 A CB -0.702 18.306 19.000 0.013 0.000 0.822 472 A HN 0.206 nan 8.150 nan 0.000 0.444 473 L N -0.710 120.452 121.223 -0.101 0.000 2.043 473 L HA -0.294 4.045 4.340 -0.002 0.000 0.212 473 L C 2.933 179.792 176.870 -0.019 0.000 1.075 473 L CA 2.083 56.836 54.840 -0.144 0.000 0.752 473 L CB -0.504 41.417 42.059 -0.230 0.000 0.891 473 L HN 0.693 nan 8.230 nan 0.000 0.432 474 Q N 0.069 119.919 119.800 0.084 0.000 2.137 474 Q HA -0.183 4.156 4.340 -0.002 0.000 0.198 474 Q C 2.328 178.357 176.000 0.048 0.000 0.960 474 Q CA 1.047 56.946 55.803 0.159 0.000 0.847 474 Q CB 0.097 28.963 28.738 0.214 0.000 0.915 474 Q HN 0.326 nan 8.270 nan 0.000 0.448 475 R N -0.009 120.508 120.500 0.029 0.000 2.092 475 R HA -0.019 4.320 4.340 -0.002 0.000 0.231 475 R C 2.154 178.468 176.300 0.023 0.000 1.119 475 R CA 1.318 57.434 56.100 0.026 0.000 0.970 475 R CB -0.264 30.054 30.300 0.031 0.000 0.864 475 R HN 0.356 nan 8.270 nan 0.000 0.440 476 A N -0.492 122.333 122.820 0.009 0.000 2.168 476 A HA 0.131 4.450 4.320 -0.002 0.000 0.215 476 A C 1.507 179.067 177.584 -0.040 0.000 1.152 476 A CA 1.006 53.059 52.037 0.026 0.000 0.716 476 A CB -0.392 18.643 19.000 0.060 0.000 0.794 476 A HN 0.474 nan 8.150 nan 0.000 0.465 477 G N -2.196 106.559 108.800 -0.076 0.000 2.159 477 G HA2 0.062 4.021 3.960 -0.002 0.000 0.256 477 G HA3 0.062 4.021 3.960 -0.002 0.000 0.256 477 G C 0.452 175.221 174.900 -0.217 0.000 0.977 477 G CA 0.465 45.510 45.100 -0.093 0.000 0.652 477 G HN 1.574 nan 8.290 nan 0.000 0.531 478 A N -0.509 122.067 122.820 -0.407 0.000 2.332 478 A HA 0.705 5.024 4.320 -0.002 0.000 0.258 478 A C 0.473 177.809 177.584 -0.413 0.000 1.087 478 A CA 0.219 51.864 52.037 -0.652 0.000 0.802 478 A CB 0.397 18.512 19.000 -1.475 0.000 1.042 478 A HN 0.595 nan 8.150 nan 0.000 0.489 479 Q N -0.326 119.177 119.800 -0.496 0.000 2.306 479 Q HA 0.700 5.040 4.340 -0.002 0.000 0.265 479 Q C -1.474 174.274 176.000 -0.421 0.000 1.022 479 Q CA -0.347 55.063 55.803 -0.655 0.000 0.853 479 Q CB 2.095 30.530 28.738 -0.505 0.000 1.327 479 Q HN 0.671 nan 8.270 nan 0.000 0.449 480 F N -2.624 117.274 119.950 -0.088 0.000 2.668 480 F HA 0.531 5.056 4.527 -0.002 0.000 0.309 480 F C -0.199 175.635 175.800 0.057 0.000 1.117 480 F CA -1.378 56.622 58.000 -0.000 0.000 0.951 480 F CB 0.677 39.714 39.000 0.062 0.000 1.323 480 F HN 0.442 nan 8.300 nan 0.000 0.451 481 T N -0.280 114.477 114.554 0.338 0.000 2.904 481 T HA 0.720 5.069 4.350 -0.002 0.000 0.290 481 T C -0.455 174.448 174.700 0.339 0.000 1.018 481 T CA -0.466 61.784 62.100 0.250 0.000 1.075 481 T CB 1.371 70.341 68.868 0.170 0.000 0.986 481 T HN 0.649 nan 8.240 nan 0.000 0.523 482 V N 2.911 122.948 119.914 0.206 0.000 2.994 482 V HA 0.592 4.711 4.120 -0.002 0.000 0.318 482 V C -2.018 174.130 176.094 0.089 0.000 1.085 482 V CA -1.894 60.473 62.300 0.111 0.000 0.998 482 V CB 1.424 33.255 31.823 0.013 0.000 1.063 482 V HN 0.929 nan 8.190 nan 0.000 0.447 483 P HA 0.526 nan 4.420 nan 0.000 0.279 483 P C -1.339 176.034 177.300 0.122 0.000 1.252 483 P CA -0.755 62.403 63.100 0.098 0.000 0.811 483 P CB 0.741 32.493 31.700 0.086 0.000 1.035 484 K N 1.644 122.105 120.400 0.102 0.000 2.345 484 K HA 0.507 4.826 4.320 -0.002 0.000 0.255 484 K C -2.508 174.069 176.600 -0.039 0.000 0.934 484 K CA -1.755 54.552 56.287 0.033 0.000 0.801 484 K CB 1.303 33.811 32.500 0.012 0.000 1.137 484 K HN 0.346 nan 8.250 nan 0.000 0.424 485 P HA 0.030 nan 4.420 nan 0.000 0.279 485 P C 0.611 177.794 177.300 -0.194 0.000 1.239 485 P CA -0.645 62.222 63.100 -0.388 0.000 0.789 485 P CB 0.915 32.257 31.700 -0.598 0.000 0.933 486 V N -1.170 118.652 119.914 -0.154 0.000 3.380 486 V HA 0.010 4.129 4.120 -0.002 0.000 0.268 486 V C 0.647 176.692 176.094 -0.081 0.000 1.168 486 V CA 1.150 63.401 62.300 -0.083 0.000 1.156 486 V CB -1.143 30.654 31.823 -0.044 0.000 0.785 486 V HN 0.434 nan 8.190 nan 0.000 0.487 487 N N 0.785 119.415 118.700 -0.116 0.000 2.611 487 N HA 0.233 4.972 4.740 -0.002 0.000 0.180 487 N C 1.270 176.703 175.510 -0.128 0.000 1.769 487 N CA 0.578 53.572 53.050 -0.093 0.000 1.349 487 N CB -0.025 38.421 38.487 -0.068 0.000 0.860 487 N HN 0.316 nan 8.380 nan 0.000 0.711 488 G N 0.189 108.909 108.800 -0.132 0.000 3.936 488 G HA2 0.457 4.416 3.960 -0.002 0.000 0.296 488 G HA3 0.457 4.416 3.960 -0.002 0.000 0.296 488 G C 0.003 174.757 174.900 -0.244 0.000 1.121 488 G CA 0.150 45.141 45.100 -0.182 0.000 0.899 488 G HN 0.500 nan 8.290 nan 0.000 0.542 489 K N -0.063 120.187 120.400 -0.250 0.000 2.221 489 K HA 0.829 5.148 4.320 -0.002 0.000 0.243 489 K C -1.446 174.970 176.600 -0.307 0.000 0.968 489 K CA -0.861 55.311 56.287 -0.191 0.000 0.846 489 K CB 1.310 33.772 32.500 -0.063 0.000 1.141 489 K HN 0.207 nan 8.250 nan 0.000 0.434 490 Y N 0.463 120.761 120.300 -0.004 0.000 2.567 490 Y HA 0.620 5.169 4.550 -0.001 0.000 0.333 490 Y C 0.748 176.652 175.900 0.006 0.000 1.106 490 Y CA -0.720 57.374 58.100 -0.010 0.000 1.157 490 Y CB 2.271 40.715 38.460 -0.027 0.000 1.277 490 Y HN 0.612 nan 8.280 nan 0.000 0.490 491 R N -0.427 120.196 120.500 0.205 0.000 2.740 491 R HA 0.313 4.652 4.340 -0.002 0.000 0.282 491 R C 0.765 177.145 176.300 0.133 0.000 0.969 491 R CA -0.303 55.878 56.100 0.134 0.000 0.918 491 R CB 1.676 32.030 30.300 0.089 0.000 1.175 491 R HN 0.851 nan 8.270 nan 0.000 0.464 492 S N 0.966 116.756 115.700 0.150 0.000 2.400 492 S HA -0.311 4.158 4.470 -0.002 0.000 0.234 492 S C 1.299 176.012 174.600 0.187 0.000 1.049 492 S CA 2.182 60.513 58.200 0.219 0.000 1.039 492 S CB -0.754 62.559 63.200 0.188 0.000 0.856 492 S HN 0.882 nan 8.310 nan 0.000 0.465 493 D N 1.293 121.760 120.400 0.112 0.000 2.332 493 D HA -0.238 4.401 4.640 -0.002 0.000 0.209 493 D C 1.587 177.911 176.300 0.039 0.000 0.988 493 D CA 1.174 55.220 54.000 0.078 0.000 0.912 493 D CB -0.573 40.266 40.800 0.065 0.000 0.899 493 D HN 0.479 nan 8.370 nan 0.000 0.477 494 M N -0.651 118.934 119.600 -0.024 0.000 2.143 494 M HA -0.227 4.252 4.480 -0.002 0.000 0.258 494 M C 0.624 176.736 176.300 -0.313 0.000 1.071 494 M CA 1.503 56.676 55.300 -0.211 0.000 1.088 494 M CB -0.151 32.184 32.600 -0.442 0.000 1.360 494 M HN 0.144 nan 8.290 nan 0.000 0.404 495 Y N -0.373 119.909 120.300 -0.029 0.000 2.547 495 Y HA 0.141 4.690 4.550 -0.002 0.000 0.325 495 Y C -0.090 175.753 175.900 -0.096 0.000 1.165 495 Y CA -0.170 57.882 58.100 -0.080 0.000 1.300 495 Y CB -0.133 38.264 38.460 -0.106 0.000 1.126 495 Y HN -0.057 nan 8.280 nan 0.000 0.513 496 T N 0.329 114.901 114.554 0.031 0.000 2.906 496 T HA 0.367 4.716 4.350 -0.002 0.000 0.302 496 T C 0.811 175.526 174.700 0.026 0.000 1.002 496 T CA -0.388 61.722 62.100 0.018 0.000 0.988 496 T CB 1.059 69.944 68.868 0.028 0.000 0.972 496 T HN 0.186 nan 8.240 nan 0.000 0.447 497 I N 1.697 122.269 120.570 0.004 0.000 2.685 497 I HA 0.161 4.331 4.170 -0.002 0.000 0.251 497 I C 0.636 176.811 176.117 0.096 0.000 1.102 497 I CA -0.244 61.070 61.300 0.023 0.000 1.442 497 I CB 0.117 38.026 38.000 -0.151 0.000 1.194 497 I HN 0.689 nan 8.210 nan 0.000 0.448 498 K N 3.034 123.495 120.400 0.102 0.000 6.244 498 K HA -0.147 4.172 4.320 -0.002 0.000 0.672 498 K C -0.586 176.126 176.600 0.187 0.000 1.917 498 K CA 0.584 56.963 56.287 0.153 0.000 1.561 498 K CB -1.505 31.077 32.500 0.137 0.000 1.816 498 K HN 0.435 nan 8.250 nan 0.000 0.310 499 S N 3.008 118.844 115.700 0.228 0.000 2.766 499 S HA 0.773 5.242 4.470 -0.002 0.000 0.307 499 S C -0.402 174.293 174.600 0.158 0.000 1.121 499 S CA -0.805 57.504 58.200 0.181 0.000 0.980 499 S CB 2.325 65.630 63.200 0.175 0.000 1.159 499 S HN 0.877 nan 8.310 nan 0.000 0.546 500 R N -0.361 120.109 120.500 -0.050 0.000 2.564 500 R HA 0.521 4.860 4.340 -0.002 0.000 0.284 500 R C -2.481 173.697 176.300 -0.203 0.000 1.031 500 R CA -0.538 55.462 56.100 -0.166 0.000 0.904 500 R CB 1.151 31.224 30.300 -0.378 0.000 1.199 500 R HN 0.755 nan 8.270 nan 0.000 0.443 501 W N 2.916 124.100 121.300 -0.194 0.000 2.475 501 W HA 0.351 5.011 4.660 -0.001 0.000 0.320 501 W C -0.254 176.296 176.519 0.051 0.000 1.022 501 W CA -0.725 56.587 57.345 -0.055 0.000 1.240 501 W CB 1.454 30.937 29.460 0.039 0.000 1.328 501 W HN 0.486 nan 8.180 nan 0.000 0.439 502 E N 2.842 123.194 120.200 0.255 0.000 2.415 502 E HA 0.080 4.429 4.350 -0.002 0.000 0.263 502 E C -0.406 176.353 176.600 0.266 0.000 0.995 502 E CA 0.058 56.679 56.400 0.368 0.000 0.915 502 E CB 0.657 30.507 29.700 0.249 0.000 0.951 502 E HN 0.429 nan 8.360 nan 0.000 0.449 503 I N 7.939 128.612 120.570 0.171 0.000 2.281 503 I HA 0.079 4.248 4.170 -0.002 0.000 0.293 503 I C -1.721 174.390 176.117 -0.010 0.000 1.085 503 I CA -1.930 59.412 61.300 0.070 0.000 1.257 503 I CB 1.016 38.989 38.000 -0.044 0.000 1.430 503 I HN 0.443 nan 8.210 nan 0.000 0.489 504 P HA -0.186 nan 4.420 nan 0.000 0.218 504 P C 1.098 178.428 177.300 0.049 0.000 1.148 504 P CA 1.532 64.673 63.100 0.069 0.000 0.822 504 P CB -0.026 31.740 31.700 0.110 0.000 0.784 505 H N -3.147 115.931 119.070 0.013 0.000 2.535 505 H HA 0.079 4.635 4.556 -0.001 0.000 0.273 505 H C 1.389 176.708 175.328 -0.015 0.000 0.983 505 H CA 0.722 56.767 56.048 -0.005 0.000 1.238 505 H CB -1.170 28.581 29.762 -0.017 0.000 1.412 505 H HN 0.023 nan 8.280 nan 0.000 0.562 506 C N 0.502 119.463 119.300 -0.565 0.000 2.518 506 C HA 0.034 4.493 4.460 -0.002 0.000 0.279 506 C C 2.610 177.498 174.990 -0.170 0.000 1.279 506 C CA 0.855 59.650 59.018 -0.371 0.000 1.703 506 C CB -0.349 27.164 27.740 -0.378 0.000 2.072 506 C HN 0.546 nan 8.230 nan 0.000 0.487 507 K N 1.571 121.899 120.400 -0.120 0.000 2.034 507 K HA -0.208 4.111 4.320 -0.002 0.000 0.214 507 K C 2.040 178.617 176.600 -0.039 0.000 1.051 507 K CA 1.769 58.021 56.287 -0.059 0.000 0.931 507 K CB -0.469 32.023 32.500 -0.012 0.000 0.715 507 K HN 0.322 nan 8.250 nan 0.000 0.446 508 R N 0.164 120.652 120.500 -0.021 0.000 2.293 508 R HA -0.021 4.318 4.340 -0.002 0.000 0.219 508 R C 0.939 177.235 176.300 -0.006 0.000 1.091 508 R CA 0.927 57.027 56.100 -0.001 0.000 1.004 508 R CB 0.033 30.347 30.300 0.023 0.000 0.865 508 R HN 0.394 nan 8.270 nan 0.000 0.469 509 E N -2.346 117.839 120.200 -0.025 0.000 3.751 509 E HA 0.200 4.549 4.350 -0.002 0.000 0.281 509 E C 0.573 177.154 176.600 -0.033 0.000 1.086 509 E CA -0.141 56.246 56.400 -0.022 0.000 1.579 509 E CB 0.432 30.119 29.700 -0.023 0.000 1.666 509 E HN 0.194 nan 8.360 nan 0.000 0.655 510 G N 0.253 109.032 108.800 -0.034 0.000 3.262 510 G HA2 0.092 4.051 3.960 -0.002 0.000 0.228 510 G HA3 0.092 4.051 3.960 -0.002 0.000 0.228 510 G C -0.212 174.654 174.900 -0.056 0.000 1.197 510 G CA 0.275 45.353 45.100 -0.037 0.000 0.819 510 G HN 0.061 nan 8.290 nan 0.000 0.531 511 K N -0.616 119.736 120.400 -0.080 0.000 2.349 511 K HA 0.567 4.886 4.320 -0.002 0.000 0.243 511 K C -1.281 175.232 176.600 -0.145 0.000 1.058 511 K CA -0.889 55.331 56.287 -0.112 0.000 0.871 511 K CB 1.263 33.690 32.500 -0.122 0.000 1.337 511 K HN -0.026 nan 8.250 nan 0.000 0.469 512 N N 0.361 118.937 118.700 -0.206 0.000 2.648 512 N HA 0.211 4.950 4.740 -0.002 0.000 0.261 512 N C -1.802 173.423 175.510 -0.475 0.000 1.138 512 N CA -0.750 52.116 53.050 -0.305 0.000 0.804 512 N CB 1.726 40.035 38.487 -0.296 0.000 1.237 512 N HN 0.587 nan 8.380 nan 0.000 0.532 513 T N -1.174 113.144 114.554 -0.394 0.000 2.829 513 T HA 0.605 4.954 4.350 -0.002 0.000 0.280 513 T C -0.945 173.622 174.700 -0.222 0.000 0.999 513 T CA -0.467 61.440 62.100 -0.323 0.000 0.983 513 T CB 0.952 69.723 68.868 -0.161 0.000 0.968 513 T HN 0.114 nan 8.240 nan 0.000 0.446 514 Y N 1.157 121.480 120.300 0.037 0.000 2.446 514 Y HA 0.709 5.258 4.550 -0.002 0.000 0.338 514 Y C 0.496 176.435 175.900 0.065 0.000 1.055 514 Y CA -1.614 56.468 58.100 -0.030 0.000 1.101 514 Y CB 1.724 40.041 38.460 -0.238 0.000 1.221 514 Y HN 1.066 nan 8.280 nan 0.000 0.460 515 A N 2.523 125.512 122.820 0.282 0.000 2.305 515 A HA 0.694 5.013 4.320 -0.002 0.000 0.322 515 A C -1.845 175.798 177.584 0.099 0.000 1.187 515 A CA -0.574 51.673 52.037 0.351 0.000 0.825 515 A CB 0.123 19.376 19.000 0.422 0.000 1.164 515 A HN 0.700 nan 8.150 nan 0.000 0.498 516 Y N 1.975 122.391 120.300 0.194 0.000 2.402 516 Y HA 0.522 5.071 4.550 -0.002 0.000 0.332 516 Y C -0.139 175.836 175.900 0.125 0.000 0.960 516 Y CA -0.130 58.068 58.100 0.163 0.000 1.228 516 Y CB 1.203 39.706 38.460 0.072 0.000 1.120 516 Y HN 0.461 nan 8.280 nan 0.000 0.491 517 I N 3.183 123.965 120.570 0.353 0.000 2.418 517 I HA 0.278 4.447 4.170 -0.002 0.000 0.287 517 I C -0.532 175.760 176.117 0.292 0.000 1.008 517 I CA -0.716 60.777 61.300 0.322 0.000 1.104 517 I CB 1.963 40.193 38.000 0.382 0.000 1.264 517 I HN 0.537 nan 8.210 nan 0.000 0.438 518 E N 7.038 127.357 120.200 0.198 0.000 2.151 518 E HA 0.543 4.892 4.350 -0.002 0.000 0.275 518 E C -1.605 175.075 176.600 0.133 0.000 0.936 518 E CA -0.731 55.758 56.400 0.148 0.000 0.777 518 E CB 1.258 31.015 29.700 0.095 0.000 1.108 518 E HN 0.407 nan 8.360 nan 0.000 0.401 519 L N 3.654 124.937 121.223 0.100 0.000 2.309 519 L HA 0.432 4.771 4.340 -0.002 0.000 0.282 519 L C -0.418 176.458 176.870 0.010 0.000 1.036 519 L CA -0.562 54.317 54.840 0.064 0.000 0.806 519 L CB 1.587 43.663 42.059 0.027 0.000 1.220 519 L HN 0.477 nan 8.230 nan 0.000 0.429 520 Q N 2.532 122.325 119.800 -0.011 0.000 2.285 520 Q HA 0.480 4.819 4.340 -0.002 0.000 0.269 520 Q C -1.760 174.118 176.000 -0.202 0.000 1.030 520 Q CA -0.259 55.459 55.803 -0.141 0.000 0.788 520 Q CB 1.823 30.426 28.738 -0.224 0.000 1.266 520 Q HN 0.630 nan 8.270 nan 0.000 0.438 521 L N 5.568 126.679 121.223 -0.185 0.000 2.261 521 L HA 0.425 4.764 4.340 -0.002 0.000 0.289 521 L C -1.049 175.663 176.870 -0.264 0.000 1.059 521 L CA -0.436 54.323 54.840 -0.136 0.000 0.816 521 L CB 0.178 42.180 42.059 -0.094 0.000 1.191 521 L HN 0.778 nan 8.230 nan 0.000 0.431 522 Y N 2.473 122.840 120.300 0.113 0.000 2.352 522 Y HA 0.266 4.815 4.550 -0.002 0.000 0.326 522 Y C 0.452 176.460 175.900 0.179 0.000 1.166 522 Y CA -0.591 57.568 58.100 0.098 0.000 1.182 522 Y CB 1.136 39.633 38.460 0.061 0.000 1.216 522 Y HN 0.469 nan 8.280 nan 0.000 0.474 523 E N 1.496 121.823 120.200 0.212 0.000 2.174 523 E HA 0.288 4.637 4.350 -0.002 0.000 0.282 523 E C -0.315 176.187 176.600 -0.163 0.000 0.992 523 E CA -0.209 56.082 56.400 -0.182 0.000 0.803 523 E CB 1.181 30.718 29.700 -0.271 0.000 1.090 523 E HN 0.660 nan 8.360 nan 0.000 0.396 524 V N 4.491 124.255 119.914 -0.250 0.000 2.878 524 V HA 0.181 4.300 4.120 -0.002 0.000 0.250 524 V C 0.800 176.802 176.094 -0.153 0.000 1.075 524 V CA 0.577 62.795 62.300 -0.136 0.000 1.096 524 V CB -0.329 31.438 31.823 -0.094 0.000 0.724 524 V HN 0.742 nan 8.190 nan 0.000 0.467 525 M N -1.059 118.398 119.600 -0.237 0.000 2.751 525 M HA 0.346 4.825 4.480 -0.002 0.000 0.276 525 M C -3.120 173.022 176.300 -0.263 0.000 1.002 525 M CA -1.074 54.115 55.300 -0.185 0.000 0.828 525 M CB 2.198 34.716 32.600 -0.137 0.000 1.752 525 M HN -0.197 nan 8.290 nan 0.000 0.556 526 P HA 0.219 nan 4.420 nan 0.000 0.264 526 P C 0.582 177.776 177.300 -0.176 0.000 1.183 526 P CA 1.717 64.710 63.100 -0.178 0.000 0.763 526 P CB 0.492 32.142 31.700 -0.083 0.000 0.807 527 G N 1.233 109.929 108.800 -0.173 0.000 2.253 527 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.251 527 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.251 527 G C -0.033 174.809 174.900 -0.096 0.000 0.998 527 G CA 0.108 45.180 45.100 -0.047 0.000 0.621 527 G HN 0.685 nan 8.290 nan 0.000 0.524 528 C N 0.593 119.666 119.300 -0.377 0.000 2.408 528 C HA 0.856 5.315 4.460 -0.002 0.000 0.321 528 C C -0.309 174.359 174.990 -0.536 0.000 1.245 528 C CA -1.087 57.767 59.018 -0.274 0.000 1.523 528 C CB 0.325 27.965 27.740 -0.168 0.000 2.178 528 C HN 0.289 nan 8.230 nan 0.000 0.488 529 F N 1.752 121.705 119.950 0.004 0.000 2.593 529 F HA 0.677 5.203 4.527 -0.002 0.000 0.320 529 F C 0.103 175.939 175.800 0.061 0.000 1.060 529 F CA -0.969 57.045 58.000 0.022 0.000 0.940 529 F CB 1.396 40.394 39.000 -0.004 0.000 1.268 529 F HN 0.400 nan 8.300 nan 0.000 0.475 530 M N 3.070 122.855 119.600 0.307 0.000 2.294 530 M HA 0.529 5.008 4.480 -0.002 0.000 0.335 530 M C -1.829 174.640 176.300 0.282 0.000 1.079 530 M CA -1.110 54.361 55.300 0.286 0.000 0.982 530 M CB 1.583 34.362 32.600 0.298 0.000 1.651 530 M HN 0.617 nan 8.290 nan 0.000 0.437 531 L N 5.583 126.945 121.223 0.231 0.000 2.287 531 L HA 0.403 4.742 4.340 -0.002 0.000 0.280 531 L C -1.027 175.964 176.870 0.201 0.000 1.055 531 L CA 0.121 55.063 54.840 0.170 0.000 0.863 531 L CB 0.622 42.755 42.059 0.124 0.000 1.245 531 L HN 0.711 nan 8.230 nan 0.000 0.432 532 D N 3.401 123.934 120.400 0.221 0.000 2.264 532 D HA 0.468 5.107 4.640 -0.002 0.000 0.250 532 D C -1.035 175.381 176.300 0.193 0.000 1.113 532 D CA -0.255 53.898 54.000 0.255 0.000 0.871 532 D CB 1.215 42.237 40.800 0.370 0.000 1.167 532 D HN 0.317 nan 8.370 nan 0.000 0.447 533 V N 4.240 124.283 119.914 0.216 0.000 2.487 533 V HA 0.443 4.562 4.120 -0.002 0.000 0.298 533 V C -0.283 176.007 176.094 0.326 0.000 1.028 533 V CA -0.929 61.515 62.300 0.241 0.000 0.860 533 V CB 1.415 33.358 31.823 0.201 0.000 0.991 533 V HN 0.617 nan 8.190 nan 0.000 0.427 534 K N 2.559 123.113 120.400 0.258 0.000 2.427 534 K HA 0.603 4.922 4.320 -0.002 0.000 0.252 534 K C -0.713 175.773 176.600 -0.191 0.000 0.931 534 K CA -0.309 56.008 56.287 0.050 0.000 0.793 534 K CB 2.216 34.718 32.500 0.003 0.000 1.211 534 K HN 0.653 nan 8.250 nan 0.000 0.426 535 S N 2.673 117.870 115.700 -0.839 0.000 2.499 535 S HA 0.151 4.620 4.470 -0.002 0.000 0.275 535 S C -0.105 174.216 174.600 -0.465 0.000 1.257 535 S CA -0.644 56.962 58.200 -0.990 0.000 1.050 535 S CB -0.066 62.131 63.200 -1.672 0.000 0.937 535 S HN 0.736 nan 8.310 nan 0.000 0.490 536 N N 4.043 122.580 118.700 -0.272 0.000 2.598 536 N HA 0.412 5.151 4.740 -0.002 0.000 0.309 536 N C 0.525 175.903 175.510 -0.221 0.000 1.645 536 N CA -0.486 52.438 53.050 -0.209 0.000 0.936 536 N CB 0.532 38.949 38.487 -0.117 0.000 1.323 536 N HN 0.818 nan 8.380 nan 0.000 0.497 537 G N 0.902 109.436 108.800 -0.443 0.000 2.660 537 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.215 537 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.215 537 G C -1.641 172.940 174.900 -0.531 0.000 1.345 537 G CA -0.820 43.926 45.100 -0.590 0.000 0.877 537 G HN 0.340 nan 8.290 nan 0.000 0.549 538 Y N -0.444 119.966 120.300 0.182 0.000 2.504 538 Y HA 0.827 5.377 4.550 -0.001 0.000 0.344 538 Y C 0.180 176.199 175.900 0.198 0.000 1.023 538 Y CA -1.087 57.153 58.100 0.233 0.000 1.020 538 Y CB 2.463 41.010 38.460 0.145 0.000 1.282 538 Y HN 0.597 nan 8.280 nan 0.000 0.454 539 K N 2.255 122.896 120.400 0.402 0.000 2.553 539 K HA 0.248 4.567 4.320 -0.002 0.000 0.250 539 K C -0.917 175.738 176.600 0.092 0.000 0.953 539 K CA -0.242 56.186 56.287 0.235 0.000 0.800 539 K CB 2.459 35.123 32.500 0.272 0.000 1.243 539 K HN 0.858 nan 8.250 nan 0.000 0.435 540 D N 2.254 122.648 120.400 -0.010 0.000 2.306 540 D HA 0.175 4.814 4.640 -0.002 0.000 0.282 540 D C -0.341 175.827 176.300 -0.220 0.000 1.195 540 D CA 0.024 53.949 54.000 -0.126 0.000 0.955 540 D CB 0.366 41.115 40.800 -0.085 0.000 0.921 540 D HN 0.429 nan 8.370 nan 0.000 0.269 541 I N 0.555 121.003 120.570 -0.204 0.000 2.468 541 I HA 0.180 4.349 4.170 -0.002 0.000 0.285 541 I C -0.817 175.173 176.117 -0.212 0.000 1.039 541 I CA -0.708 60.403 61.300 -0.315 0.000 1.074 541 I CB 0.723 38.549 38.000 -0.290 0.000 1.228 541 I HN 0.192 nan 8.210 nan 0.000 0.436 542 Y N 4.124 124.354 120.300 -0.116 0.000 3.007 542 Y HA -0.217 4.332 4.550 -0.001 0.000 0.224 542 Y C 0.958 176.767 175.900 -0.152 0.000 1.012 542 Y CA 0.895 58.860 58.100 -0.226 0.000 0.803 542 Y CB -1.930 36.432 38.460 -0.164 0.000 1.044 542 Y HN 0.585 nan 8.280 nan 0.000 0.453 543 S N -0.423 115.272 115.700 -0.009 0.000 2.681 543 S HA 0.148 4.617 4.470 -0.002 0.000 0.313 543 S C 0.835 175.456 174.600 0.035 0.000 1.137 543 S CA -0.785 57.434 58.200 0.031 0.000 1.045 543 S CB 0.266 63.478 63.200 0.020 0.000 1.208 543 S HN 0.546 nan 8.310 nan 0.000 0.523 544 H N 2.734 121.854 119.070 0.084 0.000 2.555 544 H HA 0.152 4.707 4.556 -0.001 0.000 0.269 544 H C -1.689 173.665 175.328 0.043 0.000 0.988 544 H CA -0.288 55.801 56.048 0.068 0.000 1.178 544 H CB -0.292 29.500 29.762 0.049 0.000 1.373 544 H HN 0.596 nan 8.280 nan 0.000 0.588 545 P HA 0.368 nan 4.420 nan 0.000 0.231 545 P C 0.202 177.539 177.300 0.062 0.000 1.772 545 P CA 0.273 63.426 63.100 0.089 0.000 1.167 545 P CB 0.973 32.713 31.700 0.067 0.000 1.691 546 E N 0.422 120.654 120.200 0.055 0.000 2.673 546 E HA 0.399 4.748 4.350 -0.002 0.000 0.290 546 E C 0.465 177.088 176.600 0.038 0.000 1.090 546 E CA 0.125 56.567 56.400 0.070 0.000 2.132 546 E CB -0.798 28.947 29.700 0.075 0.000 2.151 546 E HN 0.386 nan 8.360 nan 0.000 1.119 547 R N 0.150 120.663 120.500 0.021 0.000 2.980 547 R HA 0.088 4.427 4.340 -0.002 0.000 0.178 547 R C 1.375 177.656 176.300 -0.032 0.000 1.122 547 R CA 2.139 58.233 56.100 -0.010 0.000 1.047 547 R CB -2.719 27.564 30.300 -0.028 0.000 2.665 547 R HN 2.176 nan 8.270 nan 0.000 0.315 548 T N 0.720 115.258 114.554 -0.027 0.000 2.995 548 T HA 0.392 4.741 4.350 -0.002 0.000 0.269 548 T C 2.162 176.797 174.700 -0.108 0.000 1.091 548 T CA 1.945 64.020 62.100 -0.041 0.000 1.128 548 T CB 0.225 69.086 68.868 -0.010 0.000 0.891 548 T HN 2.062 nan 8.240 nan 0.000 0.492 549 A N 0.620 123.373 122.820 -0.110 0.000 2.268 549 A HA 0.458 4.777 4.320 -0.002 0.000 0.221 549 A C 1.161 178.589 177.584 -0.259 0.000 1.287 549 A CA 1.422 53.368 52.037 -0.152 0.000 0.902 549 A CB -1.563 17.379 19.000 -0.097 0.000 0.877 549 A HN 1.439 nan 8.150 nan 0.000 0.487 550 D N -4.747 115.442 120.400 -0.352 0.000 3.142 550 D HA 0.122 4.761 4.640 -0.002 0.000 0.211 550 D C 1.059 177.253 176.300 -0.176 0.000 1.061 550 D CA 1.574 55.257 54.000 -0.530 0.000 0.923 550 D CB -2.793 37.508 40.800 -0.831 0.000 1.074 550 D HN 2.513 nan 8.370 nan 0.000 0.443 551 H N -2.771 116.242 119.070 -0.095 0.000 2.968 551 H HA 0.160 4.715 4.556 -0.002 0.000 0.301 551 H C 2.767 178.099 175.328 0.007 0.000 1.049 551 H CA 2.324 58.362 56.048 -0.016 0.000 1.191 551 H CB -2.146 27.630 29.762 0.024 0.000 1.344 551 H HN 2.600 nan 8.280 nan 0.000 0.347 552 G N -2.624 106.155 108.800 -0.035 0.000 2.343 552 G HA2 0.166 4.125 3.960 -0.002 0.000 0.264 552 G HA3 0.166 4.125 3.960 -0.002 0.000 0.264 552 G C 1.367 176.276 174.900 0.015 0.000 0.989 552 G CA 3.106 48.174 45.100 -0.053 0.000 0.627 552 G HN 3.015 nan 8.290 nan 0.000 0.549 553 M N -2.900 116.783 119.600 0.139 0.000 2.849 553 M HA 0.517 4.996 4.480 -0.002 0.000 0.229 553 M C 1.016 177.415 176.300 0.165 0.000 0.488 553 M CA 2.017 57.494 55.300 0.295 0.000 0.769 553 M CB -2.547 30.418 32.600 0.608 0.000 2.818 553 M HN 2.948 nan 8.290 nan 0.000 0.664 554 D N -0.691 119.772 120.400 0.106 0.000 3.254 554 D HA -0.151 4.488 4.640 -0.002 0.000 0.216 554 D C 0.617 176.952 176.300 0.058 0.000 1.556 554 D CA 2.072 56.114 54.000 0.070 0.000 1.105 554 D CB -1.321 39.517 40.800 0.065 0.000 0.682 554 D HN 1.689 nan 8.370 nan 0.000 0.810 555 D N -0.801 119.628 120.400 0.048 0.000 2.162 555 D HA 0.176 4.815 4.640 -0.002 0.000 0.205 555 D C 1.381 177.705 176.300 0.040 0.000 0.964 555 D CA 0.313 54.334 54.000 0.035 0.000 0.847 555 D CB -0.308 40.509 40.800 0.029 0.000 0.988 555 D HN 0.524 nan 8.370 nan 0.000 0.480 556 L N 1.088 122.343 121.223 0.053 0.000 2.543 556 L HA -0.042 4.297 4.340 -0.002 0.000 0.285 556 L C 0.772 177.693 176.870 0.085 0.000 1.236 556 L CA 0.879 55.758 54.840 0.066 0.000 0.871 556 L CB 0.152 42.257 42.059 0.076 0.000 1.121 556 L HN -0.172 nan 8.230 nan 0.000 0.501 557 K N 1.889 122.336 120.400 0.078 0.000 3.206 557 K HA 0.193 4.512 4.320 -0.002 0.000 0.180 557 K C -0.247 176.417 176.600 0.107 0.000 1.088 557 K CA -0.109 56.221 56.287 0.072 0.000 0.872 557 K CB 0.671 33.175 32.500 0.006 0.000 0.976 557 K HN 0.652 nan 8.250 nan 0.000 0.564 558 S N -0.259 115.561 115.700 0.200 0.000 2.560 558 S HA 0.028 4.498 4.470 -0.002 0.000 0.284 558 S C 1.025 175.775 174.600 0.250 0.000 1.327 558 S CA -0.135 58.199 58.200 0.222 0.000 1.055 558 S CB 0.918 64.262 63.200 0.239 0.000 0.868 558 S HN 0.488 nan 8.310 nan 0.000 0.506 559 S N 3.404 119.194 115.700 0.150 0.000 2.507 559 S HA 0.100 4.569 4.470 -0.002 0.000 0.235 559 S C -0.085 174.442 174.600 -0.121 0.000 0.988 559 S CA 0.703 58.911 58.200 0.013 0.000 0.944 559 S CB -0.326 62.779 63.200 -0.157 0.000 0.762 559 S HN 0.631 nan 8.310 nan 0.000 0.526 560 F N 1.045 121.109 119.950 0.190 0.000 2.492 560 F HA 0.388 4.915 4.527 -0.000 0.000 0.327 560 F C -1.788 174.008 175.800 -0.006 0.000 1.079 560 F CA -2.397 55.663 58.000 0.100 0.000 0.967 560 F CB 1.052 40.053 39.000 0.002 0.000 1.169 560 F HN -0.208 nan 8.300 nan 0.000 0.472 561 P HA -0.107 nan 4.420 nan 0.000 0.242 561 P C 1.636 179.025 177.300 0.149 0.000 1.197 561 P CA 0.601 63.791 63.100 0.149 0.000 0.765 561 P CB -0.226 31.526 31.700 0.087 0.000 0.936 562 F N 2.000 122.019 119.950 0.115 0.000 2.032 562 F HA -0.263 4.263 4.527 -0.002 0.000 0.297 562 F C 2.010 177.707 175.800 -0.172 0.000 1.125 562 F CA 1.784 59.781 58.000 -0.004 0.000 1.202 562 F CB -1.175 37.841 39.000 0.026 0.000 0.958 562 F HN -0.246 nan 8.300 nan 0.000 0.491 563 L N 0.010 120.959 121.223 -0.457 0.000 2.131 563 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 563 L C 2.203 178.874 176.870 -0.332 0.000 1.092 563 L CA 1.353 55.846 54.840 -0.579 0.000 0.759 563 L CB -0.897 40.807 42.059 -0.591 0.000 0.903 563 L HN 0.179 nan 8.230 nan 0.000 0.435 564 D N -0.073 120.250 120.400 -0.128 0.000 2.149 564 D HA -0.158 4.481 4.640 -0.002 0.000 0.198 564 D C 2.160 178.363 176.300 -0.162 0.000 0.990 564 D CA 1.133 55.105 54.000 -0.047 0.000 0.839 564 D CB 0.026 40.868 40.800 0.071 0.000 0.948 564 D HN 0.157 nan 8.370 nan 0.000 0.460 565 L N 0.501 121.542 121.223 -0.304 0.000 2.131 565 L HA -0.060 4.279 4.340 -0.002 0.000 0.206 565 L C 2.596 179.113 176.870 -0.588 0.000 1.087 565 L CA 0.581 55.102 54.840 -0.531 0.000 0.767 565 L CB -1.214 40.299 42.059 -0.910 0.000 0.917 565 L HN 0.127 nan 8.230 nan 0.000 0.441 566 C N -0.377 118.550 119.300 -0.623 0.000 2.398 566 C HA -0.244 4.215 4.460 -0.002 0.000 0.276 566 C C 3.009 177.822 174.990 -0.296 0.000 1.222 566 C CA 0.791 59.507 59.018 -0.503 0.000 1.746 566 C CB -1.206 26.144 27.740 -0.650 0.000 2.039 566 C HN 0.625 nan 8.230 nan 0.000 0.470 567 A N -0.143 122.528 122.820 -0.248 0.000 1.892 567 A HA -0.302 4.017 4.320 -0.002 0.000 0.218 567 A C 2.063 179.574 177.584 -0.121 0.000 1.188 567 A CA 2.551 54.490 52.037 -0.163 0.000 0.631 567 A CB -0.703 18.233 19.000 -0.105 0.000 0.822 567 A HN 0.533 nan 8.150 nan 0.000 0.447 568 M N -0.557 118.995 119.600 -0.080 0.000 2.213 568 M HA -0.017 4.462 4.480 -0.002 0.000 0.263 568 M C 1.805 178.148 176.300 0.072 0.000 1.062 568 M CA 1.221 56.534 55.300 0.022 0.000 1.105 568 M CB -0.491 32.176 32.600 0.110 0.000 1.385 568 M HN 0.432 nan 8.290 nan 0.000 0.417 569 L N -0.855 120.406 121.223 0.063 0.000 1.988 569 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 569 L C 2.155 179.008 176.870 -0.028 0.000 1.071 569 L CA 1.608 56.519 54.840 0.119 0.000 0.744 569 L CB -0.766 41.373 42.059 0.134 0.000 0.893 569 L HN 0.166 nan 8.230 nan 0.000 0.433 570 V N 0.026 119.838 119.914 -0.170 0.000 2.324 570 V HA -0.397 3.722 4.120 -0.002 0.000 0.250 570 V C 2.776 178.579 176.094 -0.485 0.000 1.060 570 V CA 2.081 64.120 62.300 -0.435 0.000 1.042 570 V CB -0.875 30.611 31.823 -0.562 0.000 0.650 570 V HN 0.606 nan 8.190 nan 0.000 0.450 571 C N -0.425 118.727 119.300 -0.246 0.000 2.413 571 C HA -0.126 4.333 4.460 -0.002 0.000 0.276 571 C C 2.766 177.769 174.990 0.022 0.000 1.248 571 C CA 0.625 59.587 59.018 -0.093 0.000 1.742 571 C CB -1.010 26.710 27.740 -0.033 0.000 2.017 571 C HN 0.476 nan 8.230 nan 0.000 0.481 572 K N 1.102 121.519 120.400 0.028 0.000 2.057 572 K HA 0.038 4.357 4.320 -0.002 0.000 0.206 572 K C 1.725 178.386 176.600 0.102 0.000 1.050 572 K CA 1.107 57.434 56.287 0.066 0.000 0.935 572 K CB -0.772 31.768 32.500 0.068 0.000 0.715 572 K HN 0.519 nan 8.250 nan 0.000 0.439 573 L N -0.567 120.727 121.223 0.119 0.000 2.465 573 L HA 0.013 4.352 4.340 -0.002 0.000 0.224 573 L C 1.871 179.000 176.870 0.431 0.000 1.145 573 L CA 0.664 55.635 54.840 0.218 0.000 0.834 573 L CB -0.211 41.987 42.059 0.231 0.000 0.944 573 L HN 0.071 nan 8.230 nan 0.000 0.451 574 F N -1.063 118.898 119.950 0.019 0.000 2.622 574 F HA 0.057 4.582 4.527 -0.002 0.000 0.288 574 F C 1.866 177.674 175.800 0.013 0.000 1.120 574 F CA -0.556 57.454 58.000 0.015 0.000 1.423 574 F CB 0.445 39.454 39.000 0.015 0.000 1.127 574 F HN 0.034 nan 8.300 nan 0.000 0.588 575 S N 0.000 115.821 115.700 0.202 0.000 2.498 575 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 575 S CA 0.000 58.267 58.200 0.111 0.000 1.107 575 S CB 0.000 63.252 63.200 0.086 0.000 0.593 575 S HN 0.000 nan 8.310 nan 0.000 0.517