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 3fbd_1_A DATA FIRST_RESID 445 DATA SEQUENCE SKRNKPGKAT GKGKPVNNKW LNNAGKDLGS PVPDRIANKL RDKEFKSFQD DATA SEQUENCE FRKKFWEEVS KDPELSKQFS RNNNDRMKVG KAPKTRTQDV SGKRTSFELH DATA SEQUENCE HEKPISQNGG VYDMDNISVV TPKRHIDIHR GK 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 445 S HA 0.000 nan 4.470 nan 0.000 0.327 445 S C 0.000 174.601 174.600 0.002 0.000 1.055 445 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 445 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 446 K N 1.973 122.361 120.400 -0.020 0.000 2.240 446 K HA 0.279 4.599 4.320 -0.000 0.000 0.202 446 K C 1.711 178.308 176.600 -0.004 0.000 1.053 446 K CA 0.685 56.962 56.287 -0.016 0.000 0.973 446 K CB -0.115 32.350 32.500 -0.058 0.000 0.924 446 K HN 0.364 nan 8.250 nan 0.000 0.477 447 R N 0.082 120.542 120.500 -0.066 0.000 2.328 447 R HA 0.135 4.475 4.340 -0.000 0.000 0.200 447 R C 0.579 176.935 176.300 0.093 0.000 0.983 447 R CA 0.918 56.979 56.100 -0.065 0.000 1.062 447 R CB -0.269 29.905 30.300 -0.211 0.000 0.956 447 R HN 0.149 nan 8.270 nan 0.000 0.479 448 N N 0.458 119.215 118.700 0.095 0.000 2.463 448 N HA 0.033 4.773 4.740 -0.000 0.000 0.183 448 N C -0.382 175.216 175.510 0.148 0.000 1.064 448 N CA -0.030 53.093 53.050 0.122 0.000 0.879 448 N CB 0.512 39.046 38.487 0.078 0.000 1.148 448 N HN 0.184 nan 8.380 nan 0.000 0.451 449 K N 2.759 123.242 120.400 0.138 0.000 2.270 449 K HA 0.231 4.551 4.320 -0.000 0.000 0.276 449 K C -2.277 174.444 176.600 0.202 0.000 1.023 449 K CA -1.520 54.847 56.287 0.134 0.000 0.955 449 K CB 0.536 33.093 32.500 0.094 0.000 0.975 449 K HN 0.034 nan 8.250 nan 0.000 0.471 450 P HA -0.043 nan 4.420 nan 0.000 0.270 450 P C -0.148 177.145 177.300 -0.011 0.000 1.221 450 P CA -0.000 63.164 63.100 0.106 0.000 0.788 450 P CB 0.645 32.372 31.700 0.045 0.000 0.904 451 G N -0.497 108.107 108.800 -0.327 0.000 2.554 451 G HA2 0.499 4.459 3.960 -0.000 0.000 0.306 451 G HA3 0.499 4.459 3.960 -0.000 0.000 0.306 451 G C -1.930 172.598 174.900 -0.621 0.000 1.320 451 G CA -0.615 44.123 45.100 -0.603 0.000 0.800 451 G HN 0.645 nan 8.290 nan 0.000 0.481 452 K N -0.202 119.928 120.400 -0.450 0.000 2.378 452 K HA 0.690 5.010 4.320 -0.000 0.000 0.252 452 K C -0.142 176.428 176.600 -0.051 0.000 0.931 452 K CA -0.601 55.543 56.287 -0.238 0.000 0.794 452 K CB 1.968 34.384 32.500 -0.139 0.000 1.181 452 K HN 0.854 nan 8.250 nan 0.000 0.425 453 A N 2.427 125.298 122.820 0.085 0.000 2.492 453 A HA 0.333 4.653 4.320 -0.000 0.000 0.254 453 A C -0.265 177.399 177.584 0.134 0.000 1.091 453 A CA 0.228 52.423 52.037 0.264 0.000 0.768 453 A CB -0.156 19.142 19.000 0.496 0.000 1.028 453 A HN 0.772 nan 8.150 nan 0.000 0.498 454 T N -0.411 114.214 114.554 0.119 0.000 2.956 454 T HA 0.831 5.181 4.350 -0.000 0.000 0.312 454 T C -0.282 174.458 174.700 0.068 0.000 1.151 454 T CA -0.102 62.044 62.100 0.076 0.000 1.024 454 T CB 1.519 70.418 68.868 0.051 0.000 1.140 454 T HN 2.472 nan 8.240 nan 0.000 0.473 455 G N 1.217 110.052 108.800 0.058 0.000 2.317 455 G HA2 0.274 4.233 3.960 -0.000 0.000 0.445 455 G HA3 0.274 4.233 3.960 -0.000 0.000 0.445 455 G C -0.233 174.698 174.900 0.052 0.000 1.486 455 G CA -0.308 44.822 45.100 0.051 0.000 0.991 455 G HN 0.722 nan 8.290 nan 0.000 0.660 456 K N -0.003 120.422 120.400 0.041 0.000 2.099 456 K HA 0.424 4.744 4.320 -0.000 0.000 0.203 456 K C 1.512 178.134 176.600 0.037 0.000 1.047 456 K CA 2.358 58.665 56.287 0.034 0.000 0.963 456 K CB -0.438 32.077 32.500 0.025 0.000 0.759 456 K HN 2.399 nan 8.250 nan 0.000 0.451 457 G N 0.971 109.798 108.800 0.046 0.000 2.610 457 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.304 457 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.304 457 G C -1.171 173.751 174.900 0.037 0.000 1.309 457 G CA -0.413 44.717 45.100 0.050 0.000 0.906 457 G HN 0.154 nan 8.290 nan 0.000 0.521 458 K N 0.450 120.869 120.400 0.032 0.000 2.508 458 K HA 0.538 4.858 4.320 -0.000 0.000 0.260 458 K C -2.766 173.837 176.600 0.005 0.000 0.949 458 K CA -1.641 54.663 56.287 0.028 0.000 0.834 458 K CB 3.361 35.893 32.500 0.054 0.000 1.365 458 K HN 0.473 nan 8.250 nan 0.000 0.437 459 P HA 0.080 nan 4.420 nan 0.000 0.276 459 P C -0.558 176.737 177.300 -0.008 0.000 1.230 459 P CA -0.316 62.776 63.100 -0.014 0.000 0.776 459 P CB 0.932 32.630 31.700 -0.005 0.000 0.888 460 V N -0.001 119.887 119.914 -0.042 0.000 2.962 460 V HA 0.549 4.669 4.120 -0.000 0.000 0.313 460 V C 0.234 176.318 176.094 -0.017 0.000 1.099 460 V CA -1.146 61.141 62.300 -0.022 0.000 0.971 460 V CB 1.622 33.386 31.823 -0.098 0.000 1.028 460 V HN 0.357 nan 8.190 nan 0.000 0.430 461 N N 2.381 121.107 118.700 0.043 0.000 2.240 461 N HA 0.076 4.816 4.740 -0.000 0.000 0.250 461 N C 0.951 176.477 175.510 0.028 0.000 1.316 461 N CA 0.703 53.779 53.050 0.044 0.000 0.894 461 N CB 0.073 38.606 38.487 0.078 0.000 1.101 461 N HN 1.047 nan 8.380 nan 0.000 0.491 462 N N -0.232 118.482 118.700 0.023 0.000 2.205 462 N HA 0.020 4.760 4.740 -0.000 0.000 0.201 462 N C -0.924 174.591 175.510 0.009 0.000 1.128 462 N CA 0.236 53.289 53.050 0.005 0.000 0.867 462 N CB 0.493 38.976 38.487 -0.006 0.000 0.996 462 N HN 0.336 nan 8.380 nan 0.000 0.503 463 K N 0.424 120.849 120.400 0.041 0.000 3.146 463 K HA 0.069 4.389 4.320 -0.000 0.000 0.168 463 K C -0.310 176.349 176.600 0.098 0.000 1.075 463 K CA -0.670 55.635 56.287 0.029 0.000 0.843 463 K CB 0.231 32.739 32.500 0.013 0.000 1.002 463 K HN -0.000 nan 8.250 nan 0.000 0.597 464 W N 2.048 123.294 121.300 -0.091 0.000 2.233 464 W HA -0.179 4.481 4.660 -0.000 0.000 0.321 464 W C 1.069 177.562 176.519 -0.043 0.000 1.187 464 W CA 1.417 58.729 57.345 -0.055 0.000 1.172 464 W CB -0.561 28.873 29.460 -0.044 0.000 1.186 464 W HN 0.278 nan 8.180 nan 0.000 0.456 465 L N 1.851 122.844 121.223 -0.384 0.000 2.549 465 L HA -0.209 4.131 4.340 -0.000 0.000 0.230 465 L C 2.275 179.022 176.870 -0.205 0.000 1.162 465 L CA 0.896 55.393 54.840 -0.572 0.000 0.834 465 L CB -1.223 40.358 42.059 -0.797 0.000 0.947 465 L HN 0.315 nan 8.230 nan 0.000 0.452 466 N N 2.330 120.972 118.700 -0.096 0.000 2.247 466 N HA -0.224 4.516 4.740 -0.000 0.000 0.189 466 N C 0.772 176.281 175.510 -0.001 0.000 1.009 466 N CA 1.693 54.730 53.050 -0.021 0.000 0.872 466 N CB -0.087 38.397 38.487 -0.005 0.000 0.980 466 N HN 0.717 nan 8.380 nan 0.000 0.436 467 N N -1.336 117.354 118.700 -0.018 0.000 2.541 467 N HA 0.344 5.084 4.740 -0.000 0.000 0.297 467 N C 0.255 175.764 175.510 -0.002 0.000 1.503 467 N CA -0.336 52.716 53.050 0.004 0.000 0.919 467 N CB 0.981 39.477 38.487 0.015 0.000 1.305 467 N HN -0.069 nan 8.380 nan 0.000 0.501 468 A N -0.296 122.525 122.820 0.001 0.000 2.251 468 A HA 0.294 4.614 4.320 -0.000 0.000 0.209 468 A C 1.722 179.350 177.584 0.073 0.000 1.187 468 A CA 0.400 52.451 52.037 0.023 0.000 0.823 468 A CB -0.116 18.909 19.000 0.041 0.000 0.846 468 A HN 0.511 nan 8.150 nan 0.000 0.486 469 G N -0.365 108.472 108.800 0.062 0.000 3.502 469 G HA2 0.342 4.302 3.960 -0.000 0.000 0.267 469 G HA3 0.342 4.302 3.960 -0.000 0.000 0.267 469 G C 0.186 175.102 174.900 0.025 0.000 1.090 469 G CA -0.289 44.839 45.100 0.047 0.000 0.795 469 G HN 0.378 nan 8.290 nan 0.000 0.535 470 K N 1.175 121.589 120.400 0.023 0.000 2.397 470 K HA 0.382 4.702 4.320 -0.000 0.000 0.253 470 K C -0.392 176.217 176.600 0.016 0.000 0.932 470 K CA -0.835 55.462 56.287 0.016 0.000 0.795 470 K CB 2.195 34.706 32.500 0.017 0.000 1.159 470 K HN -0.051 nan 8.250 nan 0.000 0.424 471 D N 0.528 120.933 120.400 0.009 0.000 4.072 471 D HA -0.284 4.356 4.640 -0.000 0.000 0.146 471 D C 0.455 176.763 176.300 0.014 0.000 0.777 471 D CA 1.388 55.394 54.000 0.010 0.000 1.099 471 D CB -0.381 40.431 40.800 0.020 0.000 0.497 471 D HN 0.316 nan 8.370 nan 0.000 0.483 472 L N 2.441 123.686 121.223 0.037 0.000 2.928 472 L HA 0.468 4.808 4.340 -0.000 0.000 0.246 472 L C 1.343 178.257 176.870 0.072 0.000 1.239 472 L CA 1.216 56.098 54.840 0.069 0.000 1.035 472 L CB 0.393 42.511 42.059 0.100 0.000 1.360 472 L HN 0.718 nan 8.230 nan 0.000 0.529 473 G N -0.562 108.264 108.800 0.045 0.000 2.645 473 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 473 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 473 G C -0.156 174.757 174.900 0.021 0.000 1.322 473 G CA -0.249 44.869 45.100 0.030 0.000 0.898 473 G HN 0.266 nan 8.290 nan 0.000 0.573 474 S N 3.280 118.963 115.700 -0.027 0.000 2.508 474 S HA 0.677 5.147 4.470 -0.000 0.000 0.284 474 S C -1.546 173.133 174.600 0.131 0.000 1.192 474 S CA -0.347 57.853 58.200 0.000 0.000 1.070 474 S CB 2.083 65.115 63.200 -0.280 0.000 1.004 474 S HN 0.793 nan 8.310 nan 0.000 0.493 475 P HA 0.171 nan 4.420 nan 0.000 0.277 475 P C -0.779 176.750 177.300 0.382 0.000 1.276 475 P CA -0.443 62.794 63.100 0.229 0.000 0.788 475 P CB 0.483 32.285 31.700 0.169 0.000 1.114 476 V N 1.906 121.984 119.914 0.274 0.000 2.432 476 V HA 0.158 4.278 4.120 -0.000 0.000 0.271 476 V C -1.985 174.190 176.094 0.134 0.000 1.046 476 V CA -1.668 60.823 62.300 0.319 0.000 0.945 476 V CB 0.221 32.224 31.823 0.300 0.000 0.992 476 V HN 0.522 nan 8.190 nan 0.000 0.471 477 P HA -0.022 nan 4.420 nan 0.000 0.260 477 P C 0.276 177.511 177.300 -0.108 0.000 1.172 477 P CA 0.138 63.106 63.100 -0.220 0.000 0.760 477 P CB 0.407 31.794 31.700 -0.522 0.000 0.773 478 D N 3.894 124.253 120.400 -0.068 0.000 2.149 478 D HA -0.225 4.415 4.640 -0.000 0.000 0.198 478 D C 1.640 177.907 176.300 -0.056 0.000 0.990 478 D CA 1.394 55.373 54.000 -0.035 0.000 0.839 478 D CB -0.613 40.172 40.800 -0.025 0.000 0.948 478 D HN 0.296 nan 8.370 nan 0.000 0.460 479 R N -0.192 120.250 120.500 -0.098 0.000 2.127 479 R HA -0.018 4.322 4.340 -0.000 0.000 0.238 479 R C 2.188 178.421 176.300 -0.111 0.000 1.134 479 R CA 1.057 57.096 56.100 -0.102 0.000 0.975 479 R CB -0.155 30.065 30.300 -0.134 0.000 0.865 479 R HN 0.319 nan 8.270 nan 0.000 0.447 480 I N -0.667 119.815 120.570 -0.148 0.000 2.703 480 I HA -0.058 4.112 4.170 -0.000 0.000 0.259 480 I C 2.293 178.386 176.117 -0.040 0.000 1.151 480 I CA 0.517 61.722 61.300 -0.157 0.000 1.470 480 I CB -0.148 37.661 38.000 -0.318 0.000 1.112 480 I HN 0.166 nan 8.210 nan 0.000 0.437 481 A N 1.308 124.132 122.820 0.007 0.000 1.972 481 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 481 A C 1.961 179.583 177.584 0.064 0.000 1.169 481 A CA 1.809 53.894 52.037 0.081 0.000 0.635 481 A CB -0.575 18.468 19.000 0.072 0.000 0.810 481 A HN 0.387 nan 8.150 nan 0.000 0.446 482 N N 0.228 118.941 118.700 0.021 0.000 2.106 482 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 482 N C 1.611 177.135 175.510 0.025 0.000 1.029 482 N CA 1.319 54.380 53.050 0.018 0.000 0.848 482 N CB -0.270 38.214 38.487 -0.005 0.000 1.007 482 N HN 0.394 nan 8.380 nan 0.000 0.423 483 K N 0.768 121.175 120.400 0.012 0.000 2.057 483 K HA -0.003 4.317 4.320 -0.000 0.000 0.207 483 K C 2.094 178.733 176.600 0.064 0.000 1.049 483 K CA 0.659 56.956 56.287 0.016 0.000 0.931 483 K CB -0.426 32.064 32.500 -0.018 0.000 0.714 483 K HN 0.245 nan 8.250 nan 0.000 0.440 484 L N 0.482 121.777 121.223 0.120 0.000 2.270 484 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 484 L C 1.465 178.476 176.870 0.235 0.000 1.104 484 L CA 0.040 55.031 54.840 0.252 0.000 0.804 484 L CB -0.119 42.173 42.059 0.387 0.000 0.937 484 L HN 0.136 nan 8.230 nan 0.000 0.450 485 R N 1.196 121.792 120.500 0.161 0.000 2.619 485 R HA -0.161 4.179 4.340 -0.000 0.000 0.268 485 R C -0.152 176.184 176.300 0.060 0.000 0.990 485 R CA 0.634 56.803 56.100 0.116 0.000 1.092 485 R CB 0.129 30.473 30.300 0.074 0.000 0.935 485 R HN 0.216 nan 8.270 nan 0.000 0.415 486 D N 1.027 121.446 120.400 0.031 0.000 2.837 486 D HA -0.170 4.470 4.640 -0.000 0.000 0.230 486 D C -0.883 175.366 176.300 -0.084 0.000 1.152 486 D CA 1.241 55.225 54.000 -0.026 0.000 0.736 486 D CB -0.321 40.467 40.800 -0.020 0.000 1.084 486 D HN 0.410 nan 8.370 nan 0.000 0.429 487 K N 0.296 120.609 120.400 -0.144 0.000 2.208 487 K HA 0.470 4.790 4.320 -0.000 0.000 0.247 487 K C 0.075 176.308 176.600 -0.611 0.000 0.953 487 K CA -0.666 55.418 56.287 -0.338 0.000 0.837 487 K CB 1.860 34.156 32.500 -0.339 0.000 1.131 487 K HN -0.106 nan 8.250 nan 0.000 0.431 488 E N 1.102 120.938 120.200 -0.608 0.000 2.216 488 E HA 0.389 4.738 4.350 -0.000 0.000 0.279 488 E C -1.280 174.873 176.600 -0.744 0.000 0.997 488 E CA -0.271 55.806 56.400 -0.539 0.000 0.817 488 E CB 0.456 29.994 29.700 -0.270 0.000 1.096 488 E HN 0.183 nan 8.360 nan 0.000 0.393 489 F N 2.813 122.714 119.950 -0.083 0.000 2.529 489 F HA 0.361 4.889 4.527 0.001 0.000 0.320 489 F C 1.243 177.068 175.800 0.041 0.000 1.118 489 F CA -0.936 57.087 58.000 0.038 0.000 0.915 489 F CB 1.631 40.765 39.000 0.223 0.000 1.161 489 F HN 0.320 nan 8.300 nan 0.000 0.445 490 K N 0.817 121.400 120.400 0.305 0.000 2.057 490 K HA 0.029 4.349 4.320 -0.000 0.000 0.206 490 K C 0.372 177.147 176.600 0.292 0.000 1.050 490 K CA 0.938 57.355 56.287 0.217 0.000 0.935 490 K CB -0.083 32.519 32.500 0.170 0.000 0.715 490 K HN 0.722 nan 8.250 nan 0.000 0.439 491 S N -1.845 114.093 115.700 0.396 0.000 2.625 491 S HA 0.271 4.741 4.470 -0.000 0.000 0.271 491 S C 0.366 175.237 174.600 0.452 0.000 1.161 491 S CA -0.864 57.583 58.200 0.412 0.000 0.820 491 S CB 0.364 63.713 63.200 0.247 0.000 1.137 491 S HN 0.026 nan 8.310 nan 0.000 0.470 492 F N 1.393 121.411 119.950 0.113 0.000 2.216 492 F HA -0.017 4.510 4.527 0.000 0.000 0.300 492 F C 2.629 178.481 175.800 0.087 0.000 1.085 492 F CA 2.117 60.076 58.000 -0.068 0.000 1.326 492 F CB -0.277 38.618 39.000 -0.174 0.000 1.027 492 F HN 0.868 nan 8.300 nan 0.000 0.497 493 Q N -0.035 119.829 119.800 0.106 0.000 2.096 493 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 493 Q C 1.992 177.973 176.000 -0.032 0.000 0.982 493 Q CA 2.114 57.928 55.803 0.019 0.000 0.850 493 Q CB -0.455 28.337 28.738 0.090 0.000 0.901 493 Q HN 0.418 nan 8.270 nan 0.000 0.422 494 D N -0.370 120.071 120.400 0.068 0.000 2.117 494 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 494 D C 1.664 177.918 176.300 -0.077 0.000 0.987 494 D CA 1.132 55.191 54.000 0.099 0.000 0.829 494 D CB -0.395 40.571 40.800 0.278 0.000 0.961 494 D HN 0.374 nan 8.370 nan 0.000 0.460 495 F N 1.176 120.868 119.950 -0.429 0.000 2.102 495 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 495 F C 2.510 177.938 175.800 -0.621 0.000 1.105 495 F CA 1.743 59.186 58.000 -0.928 0.000 1.239 495 F CB -0.231 38.228 39.000 -0.901 0.000 0.991 495 F HN -0.162 nan 8.300 nan 0.000 0.474 496 R N 1.012 121.040 120.500 -0.788 0.000 2.097 496 R HA -0.204 4.135 4.340 -0.000 0.000 0.236 496 R C 2.275 178.413 176.300 -0.270 0.000 1.135 496 R CA 2.325 58.036 56.100 -0.648 0.000 0.934 496 R CB -0.363 29.710 30.300 -0.379 0.000 0.846 496 R HN 0.273 nan 8.270 nan 0.000 0.431 497 K N 0.189 120.521 120.400 -0.115 0.000 2.103 497 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 497 K C 2.075 178.660 176.600 -0.024 0.000 1.048 497 K CA 1.066 57.365 56.287 0.019 0.000 0.930 497 K CB -0.097 32.417 32.500 0.024 0.000 0.716 497 K HN 0.124 nan 8.250 nan 0.000 0.444 498 K N 0.745 121.066 120.400 -0.132 0.000 2.097 498 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 498 K C 1.932 178.417 176.600 -0.193 0.000 1.050 498 K CA 0.906 57.136 56.287 -0.095 0.000 0.938 498 K CB -0.541 31.953 32.500 -0.011 0.000 0.718 498 K HN 0.131 nan 8.250 nan 0.000 0.442 499 F N 0.060 119.635 119.950 -0.624 0.000 2.046 499 F HA -0.241 4.286 4.527 -0.001 0.000 0.297 499 F C 2.012 177.540 175.800 -0.454 0.000 1.123 499 F CA 1.750 59.305 58.000 -0.742 0.000 1.199 499 F CB -0.558 37.676 39.000 -1.277 0.000 0.972 499 F HN 0.032 nan 8.300 nan 0.000 0.474 500 W N 0.829 122.061 121.300 -0.113 0.000 2.374 500 W HA -0.103 4.556 4.660 -0.001 0.000 0.288 500 W C 2.390 178.789 176.519 -0.201 0.000 1.218 500 W CA 1.150 58.399 57.345 -0.160 0.000 1.245 500 W CB -0.471 28.961 29.460 -0.047 0.000 1.126 500 W HN 0.100 nan 8.180 nan 0.000 0.545 501 E N 0.064 120.295 120.200 0.051 0.000 2.204 501 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 501 E C 1.999 178.563 176.600 -0.060 0.000 0.990 501 E CA 0.912 57.314 56.400 0.003 0.000 0.821 501 E CB -0.042 29.661 29.700 0.005 0.000 0.750 501 E HN 0.156 nan 8.360 nan 0.000 0.477 502 E N 0.188 120.297 120.200 -0.151 0.000 2.072 502 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 502 E C 2.227 178.705 176.600 -0.203 0.000 0.982 502 E CA 0.442 56.734 56.400 -0.181 0.000 0.803 502 E CB -0.108 29.444 29.700 -0.246 0.000 0.755 502 E HN 0.080 nan 8.360 nan 0.000 0.453 503 V N 1.907 121.656 119.914 -0.274 0.000 2.282 503 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 503 V C 2.495 178.558 176.094 -0.051 0.000 1.057 503 V CA 2.260 64.450 62.300 -0.185 0.000 1.032 503 V CB -0.965 30.826 31.823 -0.053 0.000 0.645 503 V HN 0.331 nan 8.190 nan 0.000 0.447 504 S N -0.218 115.469 115.700 -0.021 0.000 2.442 504 S HA -0.205 4.265 4.470 -0.000 0.000 0.236 504 S C 1.762 176.355 174.600 -0.011 0.000 1.007 504 S CA 1.301 59.501 58.200 -0.000 0.000 0.965 504 S CB -0.458 62.740 63.200 -0.003 0.000 0.773 504 S HN 0.649 nan 8.310 nan 0.000 0.504 505 K N 1.048 121.425 120.400 -0.037 0.000 2.487 505 K HA 0.136 4.456 4.320 -0.000 0.000 0.192 505 K C 0.001 176.576 176.600 -0.043 0.000 1.027 505 K CA 0.300 56.565 56.287 -0.036 0.000 1.054 505 K CB 0.040 32.514 32.500 -0.043 0.000 0.824 505 K HN 0.313 nan 8.250 nan 0.000 0.510 506 D N 0.666 121.034 120.400 -0.054 0.000 2.359 506 D HA 0.098 4.738 4.640 -0.000 0.000 0.230 506 D C -2.033 174.250 176.300 -0.029 0.000 1.118 506 D CA -2.515 51.447 54.000 -0.063 0.000 0.844 506 D CB 1.697 42.427 40.800 -0.117 0.000 1.059 506 D HN -0.180 nan 8.370 nan 0.000 0.493 507 P HA -0.156 nan 4.420 nan 0.000 0.214 507 P C 0.983 178.278 177.300 -0.008 0.000 1.163 507 P CA 1.117 64.210 63.100 -0.010 0.000 0.889 507 P CB 0.515 32.205 31.700 -0.016 0.000 0.790 508 E N -0.906 119.277 120.200 -0.030 0.000 2.085 508 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 508 E C 2.000 178.584 176.600 -0.027 0.000 0.994 508 E CA 1.060 57.438 56.400 -0.035 0.000 0.801 508 E CB -0.958 28.706 29.700 -0.061 0.000 0.743 508 E HN 0.181 nan 8.360 nan 0.000 0.453 509 L N -0.046 121.158 121.223 -0.032 0.000 2.102 509 L HA -0.073 4.267 4.340 -0.000 0.000 0.202 509 L C 2.312 179.313 176.870 0.219 0.000 1.076 509 L CA 1.186 56.045 54.840 0.030 0.000 0.761 509 L CB -0.445 41.561 42.059 -0.088 0.000 0.921 509 L HN 0.185 nan 8.230 nan 0.000 0.444 510 S N -0.492 115.324 115.700 0.193 0.000 2.469 510 S HA -0.159 4.310 4.470 -0.000 0.000 0.238 510 S C 1.755 176.492 174.600 0.228 0.000 0.998 510 S CA 0.772 59.137 58.200 0.275 0.000 0.957 510 S CB -0.269 63.011 63.200 0.133 0.000 0.764 510 S HN 0.370 nan 8.310 nan 0.000 0.514 511 K N 1.008 121.481 120.400 0.121 0.000 2.296 511 K HA 0.030 4.349 4.320 -0.000 0.000 0.200 511 K C 2.296 178.914 176.600 0.030 0.000 1.048 511 K CA 1.053 57.380 56.287 0.066 0.000 0.966 511 K CB -0.121 32.396 32.500 0.028 0.000 0.754 511 K HN 0.628 nan 8.250 nan 0.000 0.466 512 Q N -0.114 119.668 119.800 -0.029 0.000 2.369 512 Q HA -0.002 4.337 4.340 -0.000 0.000 0.206 512 Q C -0.048 175.770 176.000 -0.303 0.000 0.963 512 Q CA 0.564 56.244 55.803 -0.205 0.000 0.894 512 Q CB 0.020 28.558 28.738 -0.333 0.000 0.965 512 Q HN 0.109 nan 8.270 nan 0.000 0.475 513 F N 1.498 121.496 119.950 0.080 0.000 2.399 513 F HA 0.184 4.711 4.527 0.000 0.000 0.328 513 F C 0.898 176.726 175.800 0.048 0.000 1.084 513 F CA -1.239 56.805 58.000 0.072 0.000 1.053 513 F CB 1.050 40.100 39.000 0.085 0.000 1.209 513 F HN -0.145 nan 8.300 nan 0.000 0.502 514 S N 1.570 117.423 115.700 0.254 0.000 2.579 514 S HA 0.145 4.615 4.470 -0.000 0.000 0.275 514 S C 1.350 176.020 174.600 0.117 0.000 1.345 514 S CA -0.734 57.550 58.200 0.139 0.000 1.031 514 S CB 1.087 64.351 63.200 0.107 0.000 0.892 514 S HN 0.728 nan 8.310 nan 0.000 0.529 515 R N 2.664 123.208 120.500 0.074 0.000 2.119 515 R HA -0.205 4.135 4.340 -0.000 0.000 0.246 515 R C 1.705 178.027 176.300 0.038 0.000 1.146 515 R CA 2.437 58.568 56.100 0.052 0.000 0.962 515 R CB -1.669 28.652 30.300 0.035 0.000 0.863 515 R HN 0.870 nan 8.270 nan 0.000 0.442 516 N N 0.026 118.747 118.700 0.034 0.000 2.025 516 N HA -0.132 4.608 4.740 -0.000 0.000 0.194 516 N C 1.313 176.821 175.510 -0.003 0.000 1.044 516 N CA 1.871 54.929 53.050 0.013 0.000 0.851 516 N CB -0.293 38.201 38.487 0.013 0.000 1.036 516 N HN 0.299 nan 8.380 nan 0.000 0.422 517 N N 0.333 119.042 118.700 0.014 0.000 2.223 517 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 517 N C 1.087 176.537 175.510 -0.100 0.000 1.016 517 N CA 0.794 53.815 53.050 -0.048 0.000 0.863 517 N CB -0.474 38.019 38.487 0.009 0.000 0.983 517 N HN 0.345 nan 8.380 nan 0.000 0.429 518 N N 0.635 119.322 118.700 -0.020 0.000 2.188 518 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 518 N C 0.952 176.440 175.510 -0.036 0.000 1.018 518 N CA 0.853 53.891 53.050 -0.022 0.000 0.858 518 N CB 0.026 38.537 38.487 0.040 0.000 0.989 518 N HN 0.139 nan 8.380 nan 0.000 0.426 519 D N 0.041 120.424 120.400 -0.028 0.000 2.178 519 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 519 D C 1.824 178.095 176.300 -0.048 0.000 0.980 519 D CA 0.916 54.899 54.000 -0.028 0.000 0.842 519 D CB 0.061 40.848 40.800 -0.020 0.000 0.948 519 D HN 0.296 nan 8.370 nan 0.000 0.472 520 R N -0.404 120.048 120.500 -0.080 0.000 2.075 520 R HA 0.140 4.480 4.340 -0.000 0.000 0.226 520 R C 2.434 178.663 176.300 -0.118 0.000 1.114 520 R CA 0.647 56.683 56.100 -0.107 0.000 0.972 520 R CB -0.154 30.054 30.300 -0.153 0.000 0.869 520 R HN 0.161 nan 8.270 nan 0.000 0.437 521 M N 0.672 120.186 119.600 -0.144 0.000 2.296 521 M HA -0.123 4.356 4.480 -0.000 0.000 0.265 521 M C 1.700 177.995 176.300 -0.008 0.000 1.064 521 M CA 1.495 56.746 55.300 -0.081 0.000 1.109 521 M CB -0.015 32.531 32.600 -0.090 0.000 1.396 521 M HN 0.015 nan 8.290 nan 0.000 0.430 522 K N 0.026 120.412 120.400 -0.023 0.000 2.362 522 K HA -0.075 4.245 4.320 -0.000 0.000 0.200 522 K C 1.363 177.963 176.600 -0.001 0.000 1.046 522 K CA 1.054 57.337 56.287 -0.008 0.000 0.952 522 K CB 0.027 32.521 32.500 -0.010 0.000 0.753 522 K HN 0.389 nan 8.250 nan 0.000 0.466 523 V N -4.602 115.308 119.914 -0.007 0.000 3.253 523 V HA 0.459 4.579 4.120 -0.000 0.000 0.320 523 V C 0.714 176.814 176.094 0.010 0.000 1.442 523 V CA 0.212 62.512 62.300 0.000 0.000 1.097 523 V CB 0.303 32.121 31.823 -0.009 0.000 1.008 523 V HN 0.299 nan 8.190 nan 0.000 0.463 524 G N 0.733 109.550 108.800 0.027 0.000 2.213 524 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.236 524 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.236 524 G C 0.242 175.170 174.900 0.048 0.000 0.991 524 G CA 0.232 45.372 45.100 0.065 0.000 0.629 524 G HN 0.620 nan 8.290 nan 0.000 0.517 525 K N 1.119 121.490 120.400 -0.048 0.000 2.237 525 K HA 0.630 4.950 4.320 -0.000 0.000 0.270 525 K C 0.864 177.234 176.600 -0.383 0.000 1.015 525 K CA 0.136 56.342 56.287 -0.136 0.000 0.949 525 K CB 1.206 33.633 32.500 -0.123 0.000 0.976 525 K HN 0.502 nan 8.250 nan 0.000 0.472 526 A N 4.004 126.522 122.820 -0.503 0.000 2.346 526 A HA 0.318 4.638 4.320 -0.000 0.000 0.252 526 A C -2.238 174.889 177.584 -0.761 0.000 1.089 526 A CA -1.210 50.185 52.037 -1.070 0.000 0.797 526 A CB -0.151 18.504 19.000 -0.574 0.000 1.047 526 A HN 0.414 nan 8.150 nan 0.000 0.494 527 P HA 0.269 nan 4.420 nan 0.000 0.274 527 P C -0.721 176.496 177.300 -0.139 0.000 1.237 527 P CA -0.256 62.587 63.100 -0.429 0.000 0.793 527 P CB 0.457 31.887 31.700 -0.449 0.000 0.977 528 K N 0.972 121.329 120.400 -0.072 0.000 2.227 528 K HA 0.346 4.666 4.320 -0.000 0.000 0.280 528 K C 0.283 176.786 176.600 -0.162 0.000 1.041 528 K CA -0.089 56.123 56.287 -0.124 0.000 0.905 528 K CB 0.109 32.563 32.500 -0.078 0.000 1.068 528 K HN 0.300 nan 8.250 nan 0.000 0.470 529 T N 2.529 116.782 114.554 -0.502 0.000 2.788 529 T HA 0.255 4.605 4.350 -0.000 0.000 0.287 529 T C -0.041 174.501 174.700 -0.264 0.000 1.007 529 T CA -0.485 61.166 62.100 -0.748 0.000 1.005 529 T CB 0.392 68.640 68.868 -1.034 0.000 1.012 529 T HN 0.482 nan 8.240 nan 0.000 0.530 530 R N 1.338 121.744 120.500 -0.157 0.000 2.594 530 R HA 0.142 4.482 4.340 -0.000 0.000 0.272 530 R C 2.039 178.289 176.300 -0.085 0.000 1.074 530 R CA 0.280 56.344 56.100 -0.061 0.000 1.105 530 R CB 0.355 30.649 30.300 -0.010 0.000 1.008 530 R HN 0.920 nan 8.270 nan 0.000 0.472 531 T N -0.667 113.853 114.554 -0.056 0.000 2.665 531 T HA -0.234 4.115 4.350 -0.000 0.000 0.268 531 T C 1.547 176.218 174.700 -0.050 0.000 1.035 531 T CA 1.315 63.383 62.100 -0.054 0.000 1.151 531 T CB -0.164 68.683 68.868 -0.036 0.000 0.862 531 T HN 0.666 nan 8.240 nan 0.000 0.438 532 Q N 1.080 120.858 119.800 -0.036 0.000 2.541 532 Q HA -0.057 4.283 4.340 -0.000 0.000 0.215 532 Q C 0.163 176.142 176.000 -0.035 0.000 0.977 532 Q CA 1.012 56.798 55.803 -0.028 0.000 0.934 532 Q CB -0.267 28.461 28.738 -0.016 0.000 0.988 532 Q HN 0.538 nan 8.270 nan 0.000 0.521 533 D N 0.724 121.088 120.400 -0.059 0.000 2.469 533 D HA 0.096 4.736 4.640 -0.000 0.000 0.213 533 D C 0.605 176.844 176.300 -0.102 0.000 1.135 533 D CA -0.042 53.913 54.000 -0.075 0.000 0.834 533 D CB 0.941 41.683 40.800 -0.096 0.000 1.009 533 D HN 0.233 nan 8.370 nan 0.000 0.507 534 V N -1.225 118.632 119.914 -0.094 0.000 2.997 534 V HA 0.684 4.804 4.120 -0.000 0.000 0.311 534 V C 0.177 176.240 176.094 -0.051 0.000 1.066 534 V CA -0.597 61.648 62.300 -0.091 0.000 1.039 534 V CB 1.972 33.741 31.823 -0.090 0.000 1.081 534 V HN -0.059 nan 8.190 nan 0.000 0.467 535 S N 2.317 117.994 115.700 -0.038 0.000 2.539 535 S HA 0.663 5.133 4.470 -0.000 0.000 0.235 535 S C 0.282 174.873 174.600 -0.014 0.000 1.326 535 S CA 0.632 58.822 58.200 -0.017 0.000 1.183 535 S CB -0.364 62.837 63.200 0.001 0.000 1.073 535 S HN 2.684 nan 8.310 nan 0.000 0.480 536 G N 4.923 113.713 108.800 -0.018 0.000 2.547 536 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.271 536 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.271 536 G C 0.445 175.333 174.900 -0.020 0.000 1.209 536 G CA 0.162 45.253 45.100 -0.015 0.000 0.959 536 G HN 0.587 nan 8.290 nan 0.000 0.563 537 K N 1.065 121.455 120.400 -0.015 0.000 2.555 537 K HA 0.028 4.348 4.320 -0.000 0.000 0.193 537 K C 1.308 177.896 176.600 -0.021 0.000 1.032 537 K CA 0.268 56.544 56.287 -0.018 0.000 1.004 537 K CB 0.044 32.538 32.500 -0.012 0.000 0.804 537 K HN 0.347 nan 8.250 nan 0.000 0.496 538 R N 1.224 121.713 120.500 -0.017 0.000 2.248 538 R HA 0.024 4.364 4.340 -0.000 0.000 0.337 538 R C 1.010 177.280 176.300 -0.050 0.000 1.106 538 R CA 0.186 56.277 56.100 -0.016 0.000 0.959 538 R CB 0.559 30.866 30.300 0.012 0.000 1.075 538 R HN 0.020 nan 8.270 nan 0.000 0.480 539 T N -1.233 113.277 114.554 -0.074 0.000 3.016 539 T HA 0.147 4.497 4.350 -0.000 0.000 0.271 539 T C 0.196 174.781 174.700 -0.192 0.000 0.968 539 T CA -0.071 61.956 62.100 -0.123 0.000 0.891 539 T CB 0.517 69.325 68.868 -0.101 0.000 1.149 539 T HN 0.278 nan 8.240 nan 0.000 0.524 540 S N 1.369 116.975 115.700 -0.156 0.000 2.578 540 S HA 0.648 5.118 4.470 -0.000 0.000 0.283 540 S C -0.578 173.923 174.600 -0.165 0.000 1.195 540 S CA -0.628 57.459 58.200 -0.188 0.000 1.050 540 S CB 0.388 63.510 63.200 -0.130 0.000 1.012 540 S HN 0.318 nan 8.310 nan 0.000 0.511 541 F N 2.192 122.084 119.950 -0.096 0.000 2.629 541 F HA 0.048 4.575 4.527 -0.000 0.000 0.369 541 F C 1.351 177.193 175.800 0.070 0.000 1.125 541 F CA 0.663 58.661 58.000 -0.002 0.000 1.330 541 F CB 0.263 39.294 39.000 0.051 0.000 1.071 541 F HN 0.519 nan 8.300 nan 0.000 0.595 542 E N 2.867 123.208 120.200 0.234 0.000 2.227 542 E HA 0.462 4.812 4.350 -0.000 0.000 0.268 542 E C -1.119 175.519 176.600 0.064 0.000 0.907 542 E CA -0.938 55.513 56.400 0.086 0.000 0.786 542 E CB 2.105 31.701 29.700 -0.173 0.000 1.191 542 E HN 0.383 nan 8.360 nan 0.000 0.411 543 L N 2.798 124.073 121.223 0.086 0.000 2.257 543 L HA 0.304 4.644 4.340 -0.000 0.000 0.290 543 L C -0.391 176.537 176.870 0.098 0.000 1.044 543 L CA -0.580 54.294 54.840 0.057 0.000 0.810 543 L CB 0.378 42.489 42.059 0.087 0.000 1.193 543 L HN 0.468 nan 8.230 nan 0.000 0.425 544 H N 2.065 121.104 119.070 -0.051 0.000 2.476 544 H HA 0.331 4.887 4.556 -0.000 0.000 0.328 544 H C -0.812 174.511 175.328 -0.007 0.000 1.073 544 H CA -0.641 55.434 56.048 0.046 0.000 1.229 544 H CB 0.696 30.504 29.762 0.077 0.000 1.432 544 H HN 0.417 nan 8.280 nan 0.000 0.477 545 H N 3.472 122.186 119.070 -0.594 0.000 2.934 545 H HA 0.045 4.601 4.556 -0.001 0.000 0.273 545 H C 1.303 176.148 175.328 -0.805 0.000 1.121 545 H CA 0.360 56.073 56.048 -0.558 0.000 1.451 545 H CB 0.836 30.359 29.762 -0.398 0.000 1.469 545 H HN 0.869 nan 8.280 nan 0.000 0.476 546 E N 3.534 123.467 120.200 -0.445 0.000 2.065 546 E HA -0.230 4.120 4.350 -0.000 0.000 0.201 546 E C 0.372 176.919 176.600 -0.088 0.000 1.016 546 E CA 1.322 57.598 56.400 -0.206 0.000 0.818 546 E CB 0.218 29.880 29.700 -0.064 0.000 0.749 546 E HN 0.342 nan 8.360 nan 0.000 0.453 547 K N 1.270 121.629 120.400 -0.069 0.000 2.299 547 K HA 0.235 4.555 4.320 -0.000 0.000 0.268 547 K C -2.532 174.051 176.600 -0.029 0.000 1.075 547 K CA -2.658 53.616 56.287 -0.022 0.000 0.936 547 K CB 1.200 33.691 32.500 -0.014 0.000 1.228 547 K HN -0.037 nan 8.250 nan 0.000 0.454 548 P HA -0.169 nan 4.420 nan 0.000 0.270 548 P C 0.645 177.897 177.300 -0.079 0.000 1.181 548 P CA 0.539 63.630 63.100 -0.016 0.000 0.767 548 P CB 0.499 32.218 31.700 0.031 0.000 0.799 549 I N 1.221 121.696 120.570 -0.157 0.000 2.406 549 I HA -0.158 4.011 4.170 -0.000 0.000 0.249 549 I C 1.902 177.950 176.117 -0.115 0.000 1.122 549 I CA 1.583 62.765 61.300 -0.197 0.000 1.431 549 I CB -0.637 37.163 38.000 -0.335 0.000 1.087 549 I HN 0.370 nan 8.210 nan 0.000 0.424 550 S N 0.307 115.953 115.700 -0.090 0.000 2.653 550 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 550 S C 1.064 175.640 174.600 -0.040 0.000 0.970 550 S CA 0.441 58.605 58.200 -0.060 0.000 0.947 550 S CB -0.357 62.812 63.200 -0.053 0.000 0.771 550 S HN 0.560 nan 8.310 nan 0.000 0.538 551 Q N 1.265 121.041 119.800 -0.039 0.000 2.144 551 Q HA 0.283 4.623 4.340 -0.000 0.000 0.305 551 Q C -0.587 175.398 176.000 -0.025 0.000 0.876 551 Q CA -0.428 55.361 55.803 -0.023 0.000 1.130 551 Q CB 0.186 28.917 28.738 -0.011 0.000 1.267 551 Q HN 0.579 nan 8.270 nan 0.000 0.433 552 N N 0.461 119.142 118.700 -0.032 0.000 2.648 552 N HA -0.155 4.585 4.740 -0.000 0.000 0.265 552 N C -1.091 174.403 175.510 -0.028 0.000 1.100 552 N CA 1.015 54.049 53.050 -0.027 0.000 0.715 552 N CB -0.673 37.806 38.487 -0.014 0.000 0.881 552 N HN 0.511 nan 8.380 nan 0.000 0.548 553 G N 0.463 109.234 108.800 -0.049 0.000 2.416 553 G HA2 0.608 4.567 3.960 -0.000 0.000 0.324 553 G HA3 0.608 4.567 3.960 -0.000 0.000 0.324 553 G C 0.571 175.456 174.900 -0.025 0.000 1.194 553 G CA -0.281 44.795 45.100 -0.040 0.000 0.922 553 G HN 0.661 nan 8.290 nan 0.000 0.467 554 G N 0.913 109.718 108.800 0.008 0.000 2.195 554 G HA2 0.222 4.182 3.960 -0.000 0.000 0.264 554 G HA3 0.222 4.182 3.960 -0.000 0.000 0.264 554 G C 1.110 176.044 174.900 0.058 0.000 1.148 554 G CA -0.080 45.040 45.100 0.034 0.000 1.023 554 G HN 0.568 nan 8.290 nan 0.000 0.429 555 V N 3.103 123.031 119.914 0.024 0.000 2.295 555 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 555 V C 1.390 177.379 176.094 -0.175 0.000 1.049 555 V CA 1.423 63.649 62.300 -0.124 0.000 1.024 555 V CB -0.688 31.016 31.823 -0.199 0.000 0.648 555 V HN 0.782 nan 8.190 nan 0.000 0.447 556 Y N -0.829 119.448 120.300 -0.038 0.000 2.720 556 Y HA 0.385 4.935 4.550 0.001 0.000 0.277 556 Y C 0.442 176.238 175.900 -0.174 0.000 1.144 556 Y CA -0.808 57.173 58.100 -0.198 0.000 1.221 556 Y CB 0.216 38.635 38.460 -0.068 0.000 1.163 556 Y HN 0.138 nan 8.280 nan 0.000 0.537 557 D N 0.918 121.311 120.400 -0.011 0.000 2.483 557 D HA 0.111 4.751 4.640 -0.000 0.000 0.220 557 D C 1.017 177.283 176.300 -0.057 0.000 1.173 557 D CA 0.069 54.063 54.000 -0.010 0.000 0.964 557 D CB 0.358 41.160 40.800 0.002 0.000 1.046 557 D HN 0.314 nan 8.370 nan 0.000 0.517 558 M N 1.008 120.594 119.600 -0.024 0.000 2.610 558 M HA -0.151 4.329 4.480 -0.000 0.000 0.257 558 M C 0.563 176.874 176.300 0.019 0.000 1.070 558 M CA 1.020 56.332 55.300 0.020 0.000 1.047 558 M CB 0.166 32.840 32.600 0.125 0.000 1.386 558 M HN 0.259 nan 8.290 nan 0.000 0.493 559 D N -0.962 119.440 120.400 0.002 0.000 2.350 559 D HA 0.012 4.652 4.640 -0.000 0.000 0.213 559 D C 1.171 177.459 176.300 -0.020 0.000 1.031 559 D CA 0.529 54.533 54.000 0.007 0.000 0.861 559 D CB -0.109 40.699 40.800 0.014 0.000 0.926 559 D HN 0.522 nan 8.370 nan 0.000 0.520 560 N N 0.327 118.991 118.700 -0.060 0.000 2.220 560 N HA 0.011 4.751 4.740 -0.000 0.000 0.195 560 N C -0.035 175.354 175.510 -0.202 0.000 1.123 560 N CA -0.137 52.854 53.050 -0.099 0.000 0.874 560 N CB 1.062 39.502 38.487 -0.079 0.000 0.995 560 N HN -0.087 nan 8.380 nan 0.000 0.498 561 I N 1.665 122.115 120.570 -0.201 0.000 2.440 561 I HA 0.273 4.443 4.170 -0.000 0.000 0.294 561 I C 0.001 176.053 176.117 -0.109 0.000 0.995 561 I CA -0.130 61.014 61.300 -0.259 0.000 1.306 561 I CB 1.382 39.248 38.000 -0.223 0.000 1.407 561 I HN -0.053 nan 8.210 nan 0.000 0.501 562 S N 4.145 119.787 115.700 -0.097 0.000 2.579 562 S HA 0.659 5.128 4.470 -0.000 0.000 0.272 562 S C -0.761 173.834 174.600 -0.008 0.000 1.141 562 S CA -0.806 57.395 58.200 0.002 0.000 0.843 562 S CB 2.265 65.498 63.200 0.055 0.000 1.122 562 S HN 0.246 nan 8.310 nan 0.000 0.468 563 V N 2.049 121.962 119.914 -0.002 0.000 2.398 563 V HA 0.758 4.878 4.120 -0.000 0.000 0.286 563 V C 0.138 176.239 176.094 0.012 0.000 1.026 563 V CA -0.508 61.775 62.300 -0.029 0.000 0.868 563 V CB 0.842 32.557 31.823 -0.179 0.000 0.982 563 V HN 0.898 nan 8.190 nan 0.000 0.443 564 V N 1.697 121.670 119.914 0.098 0.000 3.156 564 V HA 0.885 5.005 4.120 -0.000 0.000 0.311 564 V C -0.053 176.186 176.094 0.242 0.000 1.208 564 V CA -0.655 61.720 62.300 0.125 0.000 1.063 564 V CB 2.171 34.020 31.823 0.043 0.000 1.098 564 V HN 0.827 nan 8.190 nan 0.000 0.452 565 T N -2.119 112.525 114.554 0.149 0.000 2.902 565 T HA 0.579 4.929 4.350 -0.000 0.000 0.283 565 T C -2.036 172.677 174.700 0.021 0.000 1.009 565 T CA -1.804 60.315 62.100 0.032 0.000 1.051 565 T CB 1.430 70.296 68.868 -0.004 0.000 0.999 565 T HN 0.533 nan 8.240 nan 0.000 0.474 566 P HA -0.171 nan 4.420 nan 0.000 0.215 566 P C 1.644 178.980 177.300 0.061 0.000 1.163 566 P CA 1.206 64.335 63.100 0.050 0.000 0.894 566 P CB 0.106 31.802 31.700 -0.006 0.000 0.791 567 K N -0.365 120.040 120.400 0.008 0.000 2.034 567 K HA -0.282 4.038 4.320 -0.000 0.000 0.214 567 K C 2.316 178.925 176.600 0.014 0.000 1.051 567 K CA 1.966 58.255 56.287 0.004 0.000 0.931 567 K CB -0.279 32.213 32.500 -0.013 0.000 0.715 567 K HN -0.184 nan 8.250 nan 0.000 0.446 568 R N 0.234 120.747 120.500 0.022 0.000 2.075 568 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 568 R C 2.238 178.545 176.300 0.012 0.000 1.126 568 R CA 2.018 58.126 56.100 0.012 0.000 0.963 568 R CB -0.871 29.441 30.300 0.020 0.000 0.858 568 R HN 0.491 nan 8.270 nan 0.000 0.435 569 H N -0.407 118.612 119.070 -0.083 0.000 2.390 569 H HA -0.129 4.427 4.556 -0.000 0.000 0.298 569 H C 1.813 177.049 175.328 -0.153 0.000 1.106 569 H CA 1.917 57.879 56.048 -0.142 0.000 1.297 569 H CB 0.077 29.817 29.762 -0.038 0.000 1.375 569 H HN 0.257 nan 8.280 nan 0.000 0.509 570 I N 0.419 120.954 120.570 -0.058 0.000 2.286 570 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 570 I C 1.745 177.805 176.117 -0.095 0.000 1.104 570 I CA 1.407 62.662 61.300 -0.075 0.000 1.397 570 I CB -0.195 37.798 38.000 -0.010 0.000 1.072 570 I HN 0.208 nan 8.210 nan 0.000 0.417 571 D N 0.894 121.246 120.400 -0.080 0.000 2.263 571 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 571 D C 2.124 178.351 176.300 -0.122 0.000 0.971 571 D CA 1.002 54.957 54.000 -0.075 0.000 0.867 571 D CB -0.046 40.724 40.800 -0.051 0.000 0.929 571 D HN 0.333 nan 8.370 nan 0.000 0.492 572 I N 0.145 120.577 120.570 -0.231 0.000 2.252 572 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 572 I C 1.141 177.065 176.117 -0.323 0.000 1.102 572 I CA 0.888 61.990 61.300 -0.330 0.000 1.385 572 I CB -0.172 37.486 38.000 -0.570 0.000 1.064 572 I HN 0.151 nan 8.210 nan 0.000 0.414 573 H N 2.709 121.677 119.070 -0.171 0.000 2.787 573 H HA 0.131 4.687 4.556 -0.000 0.000 0.302 573 H C 0.289 175.569 175.328 -0.080 0.000 1.098 573 H CA 0.397 56.369 56.048 -0.127 0.000 1.192 573 H CB -0.352 29.311 29.762 -0.165 0.000 1.316 573 H HN 0.519 nan 8.280 nan 0.000 0.590 574 R N -2.601 117.903 120.500 0.007 0.000 2.442 574 R HA 0.209 4.549 4.340 -0.000 0.000 0.312 574 R C 0.890 177.183 176.300 -0.012 0.000 0.869 574 R CA 0.220 56.323 56.100 0.004 0.000 1.043 574 R CB -0.675 29.626 30.300 0.001 0.000 1.433 574 R HN 0.111 nan 8.270 nan 0.000 0.634 575 G N 1.646 110.436 108.800 -0.018 0.000 2.650 575 G HA2 -0.480 3.480 3.960 -0.000 0.000 0.245 575 G HA3 -0.480 3.480 3.960 -0.000 0.000 0.245 575 G C 0.305 175.191 174.900 -0.023 0.000 1.044 575 G CA 1.431 46.521 45.100 -0.017 0.000 0.669 575 G HN 0.463 nan 8.290 nan 0.000 0.548 576 K N 0.000 120.385 120.400 -0.025 0.000 2.780 576 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 576 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 576 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543