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 2jaz_1_B DATA FIRST_RESID 450 DATA SEQUENCE PGKATGKGKP VNNKWLNNAG KDLGSPVPDR IANKLRDKEF KSFDDFRKKF DATA SEQUENCE WEEVSKDPEL SKQFSRNNND RMKVGKAPKT RTQDVSGKRT SFELHHEKXX DATA SEQUENCE XXXXXVYDMD DISVVTPKRH IDIHRGK 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 450 P HA 0.000 nan 4.420 nan 0.000 0.216 450 P C 0.000 177.352 177.300 0.086 0.000 1.155 450 P CA 0.000 63.194 63.100 0.157 0.000 0.800 450 P CB 0.000 31.755 31.700 0.091 0.000 0.726 451 G N 1.138 109.828 108.800 -0.185 0.000 2.342 451 G HA2 0.525 4.485 3.960 -0.000 0.000 0.297 451 G HA3 0.525 4.485 3.960 -0.000 0.000 0.297 451 G C -1.990 172.696 174.900 -0.356 0.000 1.313 451 G CA -0.928 44.041 45.100 -0.219 0.000 0.830 451 G HN 0.571 nan 8.290 nan 0.000 0.506 452 K N -0.121 120.188 120.400 -0.151 0.000 2.156 452 K HA 0.706 5.026 4.320 -0.000 0.000 0.254 452 K C 0.021 176.670 176.600 0.082 0.000 0.950 452 K CA -0.452 55.816 56.287 -0.031 0.000 0.849 452 K CB 2.319 34.822 32.500 0.004 0.000 1.100 452 K HN 0.742 nan 8.250 nan 0.000 0.434 453 A N 1.713 124.685 122.820 0.254 0.000 2.401 453 A HA 0.386 4.706 4.320 -0.000 0.000 0.259 453 A C 0.109 177.806 177.584 0.189 0.000 1.103 453 A CA -0.121 52.087 52.037 0.285 0.000 0.789 453 A CB 0.062 19.381 19.000 0.532 0.000 1.035 453 A HN 0.761 nan 8.150 nan 0.000 0.491 454 T N -0.829 113.805 114.554 0.133 0.000 2.887 454 T HA 0.896 5.246 4.350 -0.000 0.000 0.292 454 T C 0.023 174.769 174.700 0.077 0.000 1.087 454 T CA -0.187 61.970 62.100 0.094 0.000 1.009 454 T CB 1.509 70.418 68.868 0.069 0.000 1.203 454 T HN 2.569 nan 8.240 nan 0.000 0.518 455 G N 0.623 109.460 108.800 0.062 0.000 2.515 455 G HA2 0.149 4.109 3.960 -0.000 0.000 0.686 455 G HA3 0.149 4.109 3.960 -0.000 0.000 0.686 455 G C -0.260 174.674 174.900 0.055 0.000 1.274 455 G CA -0.358 44.772 45.100 0.051 0.000 0.874 455 G HN 0.722 nan 8.290 nan 0.000 0.631 456 K N 0.272 120.697 120.400 0.043 0.000 2.370 456 K HA 0.413 4.733 4.320 -0.000 0.000 0.194 456 K C 1.549 178.171 176.600 0.037 0.000 1.070 456 K CA 1.174 57.483 56.287 0.037 0.000 0.998 456 K CB 0.491 33.006 32.500 0.025 0.000 0.911 456 K HN 2.309 nan 8.250 nan 0.000 0.533 457 G N 2.220 111.046 108.800 0.044 0.000 2.750 457 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.228 457 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.228 457 G C -0.874 174.048 174.900 0.036 0.000 1.367 457 G CA -0.410 44.719 45.100 0.049 0.000 0.871 457 G HN 0.169 nan 8.290 nan 0.000 0.560 458 K N 0.735 121.158 120.400 0.038 0.000 2.443 458 K HA 0.589 4.909 4.320 -0.000 0.000 0.251 458 K C -2.571 174.036 176.600 0.011 0.000 0.972 458 K CA -1.684 54.622 56.287 0.032 0.000 0.833 458 K CB 3.024 35.556 32.500 0.054 0.000 1.317 458 K HN 0.465 nan 8.250 nan 0.000 0.441 459 P HA 0.069 nan 4.420 nan 0.000 0.275 459 P C -0.635 176.668 177.300 0.006 0.000 1.228 459 P CA -0.338 62.756 63.100 -0.010 0.000 0.786 459 P CB 0.947 32.645 31.700 -0.003 0.000 0.927 460 V N -0.435 119.466 119.914 -0.023 0.000 3.102 460 V HA 0.631 4.751 4.120 -0.000 0.000 0.312 460 V C -0.181 175.922 176.094 0.016 0.000 1.135 460 V CA -1.023 61.290 62.300 0.021 0.000 1.022 460 V CB 1.675 33.482 31.823 -0.027 0.000 1.056 460 V HN 0.643 nan 8.190 nan 0.000 0.436 461 N N 0.800 119.537 118.700 0.061 0.000 2.867 461 N HA 0.271 5.011 4.740 -0.000 0.000 0.326 461 N C 0.449 175.992 175.510 0.056 0.000 1.355 461 N CA -0.342 52.734 53.050 0.043 0.000 0.830 461 N CB -0.305 38.208 38.487 0.043 0.000 1.152 461 N HN 0.861 nan 8.380 nan 0.000 0.569 462 N N -1.729 116.995 118.700 0.040 0.000 2.434 462 N HA 0.043 4.783 4.740 -0.000 0.000 0.196 462 N C -0.354 175.177 175.510 0.036 0.000 1.183 462 N CA -0.024 53.046 53.050 0.034 0.000 0.849 462 N CB 0.094 38.590 38.487 0.014 0.000 0.992 462 N HN 0.168 nan 8.380 nan 0.000 0.460 463 K N -0.038 120.401 120.400 0.064 0.000 3.123 463 K HA 0.018 4.338 4.320 -0.000 0.000 0.209 463 K C -0.127 176.536 176.600 0.105 0.000 1.132 463 K CA -0.612 55.701 56.287 0.044 0.000 0.992 463 K CB -0.406 32.108 32.500 0.023 0.000 0.773 463 K HN 0.216 nan 8.250 nan 0.000 0.458 464 W N 1.619 122.891 121.300 -0.048 0.000 2.283 464 W HA -0.255 4.405 4.660 -0.000 0.000 0.335 464 W C 0.827 177.336 176.519 -0.017 0.000 1.313 464 W CA 1.822 59.157 57.345 -0.017 0.000 1.263 464 W CB -0.380 29.090 29.460 0.016 0.000 1.141 464 W HN 0.174 nan 8.180 nan 0.000 0.468 465 L N 1.231 122.258 121.223 -0.326 0.000 2.612 465 L HA -0.000 4.340 4.340 -0.000 0.000 0.230 465 L C 1.683 178.430 176.870 -0.206 0.000 1.140 465 L CA 0.279 54.804 54.840 -0.524 0.000 0.896 465 L CB -1.035 40.574 42.059 -0.750 0.000 1.065 465 L HN 0.067 nan 8.230 nan 0.000 0.447 466 N N 1.572 120.209 118.700 -0.104 0.000 2.258 466 N HA -0.201 4.539 4.740 -0.000 0.000 0.187 466 N C 1.372 176.871 175.510 -0.018 0.000 1.012 466 N CA 1.288 54.315 53.050 -0.039 0.000 0.870 466 N CB 0.003 38.480 38.487 -0.016 0.000 0.977 466 N HN 0.471 nan 8.380 nan 0.000 0.434 467 N N -0.942 117.739 118.700 -0.031 0.000 2.275 467 N HA 0.147 4.887 4.740 -0.000 0.000 0.236 467 N C 0.593 176.094 175.510 -0.015 0.000 1.154 467 N CA 0.107 53.150 53.050 -0.011 0.000 0.866 467 N CB 0.219 38.705 38.487 -0.002 0.000 1.093 467 N HN 0.046 nan 8.380 nan 0.000 0.515 468 A N 0.300 123.108 122.820 -0.020 0.000 2.125 468 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 468 A C 1.835 179.455 177.584 0.060 0.000 1.156 468 A CA 1.226 53.272 52.037 0.014 0.000 0.671 468 A CB -0.715 18.334 19.000 0.080 0.000 0.794 468 A HN 0.418 nan 8.150 nan 0.000 0.459 469 G N -1.032 107.799 108.800 0.051 0.000 3.448 469 G HA2 0.370 4.330 3.960 -0.000 0.000 0.261 469 G HA3 0.370 4.330 3.960 -0.000 0.000 0.261 469 G C 0.215 175.119 174.900 0.008 0.000 1.173 469 G CA 0.067 45.185 45.100 0.032 0.000 0.835 469 G HN 0.432 nan 8.290 nan 0.000 0.534 470 K N 0.202 120.602 120.400 0.000 0.000 2.502 470 K HA 0.390 4.710 4.320 -0.000 0.000 0.257 470 K C -0.338 176.252 176.600 -0.016 0.000 0.938 470 K CA -0.636 55.647 56.287 -0.008 0.000 0.819 470 K CB 1.753 34.252 32.500 -0.002 0.000 1.333 470 K HN -0.036 nan 8.250 nan 0.000 0.434 471 D N 0.685 121.072 120.400 -0.021 0.000 3.608 471 D HA -0.305 4.335 4.640 -0.000 0.000 0.152 471 D C 0.776 177.048 176.300 -0.046 0.000 0.971 471 D CA 1.894 55.879 54.000 -0.025 0.000 1.072 471 D CB -0.524 40.271 40.800 -0.009 0.000 0.507 471 D HN 0.557 nan 8.370 nan 0.000 0.520 472 L N 1.405 122.610 121.223 -0.031 0.000 2.628 472 L HA 0.398 4.738 4.340 -0.000 0.000 0.229 472 L C 1.550 178.404 176.870 -0.027 0.000 1.137 472 L CA 0.559 55.376 54.840 -0.039 0.000 0.909 472 L CB -0.306 41.764 42.059 0.019 0.000 1.137 472 L HN 0.719 nan 8.230 nan 0.000 0.470 473 G N -0.098 108.688 108.800 -0.023 0.000 2.615 473 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 473 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 473 G C -0.391 174.503 174.900 -0.010 0.000 1.339 473 G CA -0.459 44.628 45.100 -0.021 0.000 0.884 473 G HN 0.129 nan 8.290 nan 0.000 0.559 474 S N 3.232 118.904 115.700 -0.046 0.000 2.554 474 S HA 0.702 5.172 4.470 -0.000 0.000 0.278 474 S C -1.829 172.853 174.600 0.137 0.000 1.242 474 S CA -0.346 57.845 58.200 -0.015 0.000 1.051 474 S CB 2.009 65.011 63.200 -0.330 0.000 0.986 474 S HN 0.763 nan 8.310 nan 0.000 0.502 475 P HA 0.241 nan 4.420 nan 0.000 0.278 475 P C -0.760 176.778 177.300 0.397 0.000 1.266 475 P CA -0.546 62.702 63.100 0.246 0.000 0.807 475 P CB 0.556 32.359 31.700 0.172 0.000 1.094 476 V N 3.094 123.161 119.914 0.255 0.000 2.479 476 V HA 0.076 4.196 4.120 -0.000 0.000 0.281 476 V C -1.874 174.299 176.094 0.133 0.000 1.031 476 V CA -1.046 61.423 62.300 0.282 0.000 1.038 476 V CB -0.187 31.763 31.823 0.212 0.000 0.981 476 V HN 0.564 nan 8.190 nan 0.000 0.478 477 P HA 0.058 nan 4.420 nan 0.000 0.268 477 P C 0.278 177.520 177.300 -0.098 0.000 1.205 477 P CA -0.163 62.816 63.100 -0.202 0.000 0.771 477 P CB 0.518 31.898 31.700 -0.535 0.000 0.858 478 D N 3.837 124.195 120.400 -0.070 0.000 2.123 478 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 478 D C 1.369 177.638 176.300 -0.051 0.000 0.992 478 D CA 1.696 55.675 54.000 -0.036 0.000 0.833 478 D CB -0.627 40.158 40.800 -0.025 0.000 0.954 478 D HN 0.330 nan 8.370 nan 0.000 0.455 479 R N -0.127 120.319 120.500 -0.091 0.000 2.105 479 R HA -0.040 4.300 4.340 -0.000 0.000 0.239 479 R C 2.326 178.567 176.300 -0.098 0.000 1.135 479 R CA 0.941 56.987 56.100 -0.091 0.000 0.967 479 R CB -0.252 29.979 30.300 -0.116 0.000 0.861 479 R HN 0.259 nan 8.270 nan 0.000 0.442 480 I N 0.740 121.225 120.570 -0.141 0.000 2.315 480 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 480 I C 2.518 178.618 176.117 -0.028 0.000 1.117 480 I CA 1.123 62.336 61.300 -0.146 0.000 1.404 480 I CB -1.355 36.491 38.000 -0.256 0.000 1.071 480 I HN 0.126 nan 8.210 nan 0.000 0.419 481 A N 1.169 124.000 122.820 0.019 0.000 1.933 481 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 481 A C 2.111 179.735 177.584 0.067 0.000 1.175 481 A CA 2.000 54.087 52.037 0.083 0.000 0.628 481 A CB -1.122 17.924 19.000 0.076 0.000 0.814 481 A HN 0.534 nan 8.150 nan 0.000 0.444 482 N N -0.798 117.918 118.700 0.026 0.000 2.223 482 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 482 N C 1.461 176.986 175.510 0.025 0.000 1.016 482 N CA 1.327 54.390 53.050 0.021 0.000 0.863 482 N CB -0.091 38.395 38.487 -0.001 0.000 0.983 482 N HN 0.271 nan 8.380 nan 0.000 0.429 483 K N 0.526 120.934 120.400 0.014 0.000 2.296 483 K HA 0.129 4.449 4.320 -0.000 0.000 0.200 483 K C 1.339 177.976 176.600 0.061 0.000 1.048 483 K CA 0.528 56.822 56.287 0.013 0.000 0.966 483 K CB 0.263 32.747 32.500 -0.026 0.000 0.754 483 K HN 0.181 nan 8.250 nan 0.000 0.466 484 L N -0.611 120.683 121.223 0.118 0.000 2.609 484 L HA 0.228 4.567 4.340 -0.000 0.000 0.230 484 L C 0.763 177.801 176.870 0.280 0.000 1.087 484 L CA -0.389 54.603 54.840 0.253 0.000 0.874 484 L CB 0.162 42.410 42.059 0.314 0.000 1.114 484 L HN -0.020 nan 8.230 nan 0.000 0.488 485 R N 1.443 122.051 120.500 0.179 0.000 2.585 485 R HA -0.097 4.243 4.340 -0.000 0.000 0.275 485 R C 0.045 176.413 176.300 0.113 0.000 1.018 485 R CA 0.625 56.814 56.100 0.149 0.000 1.072 485 R CB 0.185 30.542 30.300 0.094 0.000 0.953 485 R HN 0.185 nan 8.270 nan 0.000 0.419 486 D N 0.799 121.263 120.400 0.106 0.000 3.059 486 D HA -0.176 4.464 4.640 -0.000 0.000 0.213 486 D C -0.734 175.574 176.300 0.014 0.000 1.144 486 D CA 1.303 55.334 54.000 0.053 0.000 0.975 486 D CB -0.339 40.477 40.800 0.027 0.000 1.125 486 D HN 0.509 nan 8.370 nan 0.000 0.412 487 K N 0.895 121.320 120.400 0.042 0.000 2.144 487 K HA 0.345 4.665 4.320 -0.000 0.000 0.270 487 K C 0.444 176.859 176.600 -0.308 0.000 1.005 487 K CA -0.195 55.998 56.287 -0.158 0.000 0.932 487 K CB 1.507 33.896 32.500 -0.185 0.000 1.021 487 K HN 0.179 nan 8.250 nan 0.000 0.462 488 E N 1.881 121.795 120.200 -0.477 0.000 2.191 488 E HA 0.348 4.698 4.350 -0.000 0.000 0.278 488 E C -1.251 174.946 176.600 -0.671 0.000 0.972 488 E CA -0.502 55.659 56.400 -0.400 0.000 0.804 488 E CB 0.644 30.210 29.700 -0.223 0.000 1.110 488 E HN 0.223 nan 8.360 nan 0.000 0.394 489 F N 2.280 122.127 119.950 -0.172 0.000 2.563 489 F HA 0.349 4.876 4.527 -0.000 0.000 0.316 489 F C 1.110 176.888 175.800 -0.036 0.000 1.076 489 F CA -0.833 57.125 58.000 -0.070 0.000 0.921 489 F CB 1.673 40.689 39.000 0.027 0.000 1.209 489 F HN 0.422 nan 8.300 nan 0.000 0.462 490 K N 0.544 121.073 120.400 0.215 0.000 2.057 490 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 490 K C 0.347 177.100 176.600 0.254 0.000 1.050 490 K CA 1.386 57.776 56.287 0.171 0.000 0.935 490 K CB -0.017 32.564 32.500 0.135 0.000 0.715 490 K HN 0.696 nan 8.250 nan 0.000 0.439 491 S N -1.611 114.299 115.700 0.350 0.000 2.671 491 S HA 0.224 4.694 4.470 -0.000 0.000 0.277 491 S C 0.254 175.166 174.600 0.520 0.000 1.165 491 S CA -0.942 57.499 58.200 0.402 0.000 0.822 491 S CB 0.560 63.913 63.200 0.255 0.000 1.150 491 S HN 0.095 nan 8.310 nan 0.000 0.479 492 F N 1.555 121.652 119.950 0.244 0.000 2.234 492 F HA 0.042 4.569 4.527 -0.000 0.000 0.299 492 F C 1.840 177.776 175.800 0.226 0.000 1.087 492 F CA 1.888 59.970 58.000 0.138 0.000 1.340 492 F CB -0.543 38.402 39.000 -0.093 0.000 1.031 492 F HN 0.848 nan 8.300 nan 0.000 0.500 493 D N -0.176 120.287 120.400 0.106 0.000 2.178 493 D HA -0.241 4.399 4.640 -0.000 0.000 0.201 493 D C 1.798 178.114 176.300 0.026 0.000 0.980 493 D CA 1.630 55.647 54.000 0.028 0.000 0.842 493 D CB -0.274 40.596 40.800 0.117 0.000 0.948 493 D HN 0.394 nan 8.370 nan 0.000 0.472 494 D N -1.601 118.879 120.400 0.133 0.000 2.144 494 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 494 D C 1.649 178.044 176.300 0.159 0.000 0.978 494 D CA 0.640 54.759 54.000 0.199 0.000 0.833 494 D CB -0.229 40.761 40.800 0.315 0.000 0.961 494 D HN 0.286 nan 8.370 nan 0.000 0.470 495 F N 1.063 120.908 119.950 -0.176 0.000 2.146 495 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 495 F C 2.290 177.823 175.800 -0.446 0.000 1.096 495 F CA 1.245 58.848 58.000 -0.661 0.000 1.275 495 F CB -0.196 38.386 39.000 -0.697 0.000 1.008 495 F HN -0.205 nan 8.300 nan 0.000 0.480 496 R N 0.780 121.003 120.500 -0.462 0.000 2.083 496 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 496 R C 2.256 178.507 176.300 -0.080 0.000 1.137 496 R CA 1.974 57.855 56.100 -0.366 0.000 0.951 496 R CB -0.239 29.915 30.300 -0.243 0.000 0.851 496 R HN 0.300 nan 8.270 nan 0.000 0.434 497 K N 0.139 120.538 120.400 -0.002 0.000 2.026 497 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 497 K C 2.213 178.838 176.600 0.042 0.000 1.048 497 K CA 1.018 57.362 56.287 0.095 0.000 0.929 497 K CB -0.133 32.419 32.500 0.087 0.000 0.713 497 K HN -0.026 nan 8.250 nan 0.000 0.439 498 K N 0.876 121.265 120.400 -0.019 0.000 2.097 498 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 498 K C 1.965 178.470 176.600 -0.157 0.000 1.049 498 K CA 1.148 57.430 56.287 -0.009 0.000 0.933 498 K CB -0.385 32.241 32.500 0.211 0.000 0.717 498 K HN 0.076 nan 8.250 nan 0.000 0.442 499 F N -0.203 119.411 119.950 -0.560 0.000 2.046 499 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 499 F C 2.010 177.539 175.800 -0.451 0.000 1.123 499 F CA 1.948 59.526 58.000 -0.703 0.000 1.199 499 F CB -0.754 37.593 39.000 -1.088 0.000 0.972 499 F HN 0.062 nan 8.300 nan 0.000 0.474 500 W N 0.887 122.089 121.300 -0.164 0.000 2.363 500 W HA -0.134 4.526 4.660 -0.000 0.000 0.296 500 W C 2.474 178.845 176.519 -0.246 0.000 1.212 500 W CA 1.281 58.489 57.345 -0.227 0.000 1.260 500 W CB -0.504 28.931 29.460 -0.041 0.000 1.131 500 W HN 0.102 nan 8.180 nan 0.000 0.530 501 E N 0.161 120.377 120.200 0.026 0.000 2.085 501 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 501 E C 2.035 178.579 176.600 -0.093 0.000 0.994 501 E CA 1.289 57.678 56.400 -0.019 0.000 0.801 501 E CB -0.181 29.516 29.700 -0.005 0.000 0.743 501 E HN 0.188 nan 8.360 nan 0.000 0.453 502 E N 0.311 120.407 120.200 -0.173 0.000 2.110 502 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 502 E C 2.281 178.732 176.600 -0.248 0.000 0.988 502 E CA 0.604 56.882 56.400 -0.202 0.000 0.804 502 E CB -0.186 29.367 29.700 -0.244 0.000 0.745 502 E HN 0.131 nan 8.360 nan 0.000 0.458 503 V N 1.915 121.618 119.914 -0.352 0.000 2.332 503 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 503 V C 2.572 178.583 176.094 -0.138 0.000 1.055 503 V CA 2.047 64.166 62.300 -0.301 0.000 1.038 503 V CB -0.830 30.830 31.823 -0.272 0.000 0.651 503 V HN 0.339 nan 8.190 nan 0.000 0.450 504 S N -0.293 115.349 115.700 -0.096 0.000 2.442 504 S HA -0.176 4.294 4.470 -0.000 0.000 0.236 504 S C 1.758 176.331 174.600 -0.045 0.000 1.007 504 S CA 1.205 59.370 58.200 -0.057 0.000 0.965 504 S CB -0.371 62.802 63.200 -0.044 0.000 0.773 504 S HN 0.662 nan 8.310 nan 0.000 0.504 505 K N 0.803 121.164 120.400 -0.066 0.000 2.393 505 K HA 0.150 4.470 4.320 -0.000 0.000 0.193 505 K C 0.072 176.637 176.600 -0.058 0.000 1.026 505 K CA 0.118 56.373 56.287 -0.054 0.000 1.064 505 K CB 0.087 32.553 32.500 -0.058 0.000 0.833 505 K HN 0.379 nan 8.250 nan 0.000 0.521 506 D N 1.617 121.971 120.400 -0.077 0.000 2.365 506 D HA 0.075 4.715 4.640 -0.000 0.000 0.237 506 D C -2.042 174.235 176.300 -0.040 0.000 1.190 506 D CA -2.233 51.718 54.000 -0.080 0.000 0.867 506 D CB 1.624 42.341 40.800 -0.138 0.000 1.050 506 D HN -0.150 nan 8.370 nan 0.000 0.491 507 P HA -0.189 nan 4.420 nan 0.000 0.217 507 P C 1.076 178.380 177.300 0.006 0.000 1.162 507 P CA 1.104 64.200 63.100 -0.006 0.000 0.901 507 P CB 0.413 32.106 31.700 -0.012 0.000 0.793 508 E N -0.888 119.305 120.200 -0.012 0.000 2.153 508 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 508 E C 2.102 178.715 176.600 0.022 0.000 0.988 508 E CA 0.961 57.358 56.400 -0.005 0.000 0.811 508 E CB -0.681 29.001 29.700 -0.029 0.000 0.746 508 E HN 0.321 nan 8.360 nan 0.000 0.466 509 L N 0.753 121.986 121.223 0.017 0.000 2.102 509 L HA -0.094 4.246 4.340 -0.000 0.000 0.202 509 L C 2.611 179.661 176.870 0.300 0.000 1.076 509 L CA 1.187 56.099 54.840 0.119 0.000 0.761 509 L CB -0.654 41.394 42.059 -0.020 0.000 0.921 509 L HN 0.099 nan 8.230 nan 0.000 0.444 510 S N 0.324 116.142 115.700 0.197 0.000 2.383 510 S HA -0.231 4.239 4.470 -0.000 0.000 0.229 510 S C 1.835 176.589 174.600 0.257 0.000 1.030 510 S CA 1.133 59.477 58.200 0.241 0.000 1.002 510 S CB -0.467 62.793 63.200 0.099 0.000 0.829 510 S HN 0.372 nan 8.310 nan 0.000 0.467 511 K N 1.102 121.590 120.400 0.147 0.000 2.442 511 K HA -0.006 4.314 4.320 -0.000 0.000 0.198 511 K C 2.026 178.668 176.600 0.070 0.000 1.044 511 K CA 1.010 57.353 56.287 0.094 0.000 0.948 511 K CB -0.189 32.341 32.500 0.050 0.000 0.762 511 K HN 0.618 nan 8.250 nan 0.000 0.472 512 Q N -0.467 119.380 119.800 0.078 0.000 2.403 512 Q HA 0.082 4.422 4.340 -0.000 0.000 0.203 512 Q C -0.322 175.427 176.000 -0.419 0.000 0.932 512 Q CA 0.329 56.038 55.803 -0.157 0.000 0.945 512 Q CB 0.271 28.884 28.738 -0.208 0.000 1.045 512 Q HN 0.126 nan 8.270 nan 0.000 0.511 513 F N -0.266 119.725 119.950 0.069 0.000 2.598 513 F HA 0.281 4.808 4.527 -0.000 0.000 0.327 513 F C 0.708 176.533 175.800 0.041 0.000 1.057 513 F CA -1.281 56.755 58.000 0.060 0.000 0.957 513 F CB 1.226 40.266 39.000 0.066 0.000 1.278 513 F HN -0.199 nan 8.300 nan 0.000 0.484 514 S N 0.430 116.266 115.700 0.228 0.000 2.624 514 S HA 0.350 4.820 4.470 -0.000 0.000 0.263 514 S C 1.073 175.744 174.600 0.118 0.000 1.287 514 S CA -0.673 57.605 58.200 0.129 0.000 0.990 514 S CB 0.994 64.252 63.200 0.097 0.000 0.950 514 S HN 0.705 nan 8.310 nan 0.000 0.561 515 R N 0.801 121.345 120.500 0.073 0.000 2.091 515 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 515 R C 1.958 178.284 176.300 0.042 0.000 1.136 515 R CA 1.977 58.108 56.100 0.053 0.000 0.959 515 R CB -0.727 29.594 30.300 0.035 0.000 0.856 515 R HN 0.688 nan 8.270 nan 0.000 0.437 516 N N 0.277 119.001 118.700 0.040 0.000 2.188 516 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 516 N C 1.379 176.900 175.510 0.019 0.000 1.018 516 N CA 0.981 54.046 53.050 0.024 0.000 0.858 516 N CB -0.147 38.352 38.487 0.021 0.000 0.989 516 N HN 0.147 nan 8.380 nan 0.000 0.426 517 N N 0.358 119.089 118.700 0.051 0.000 2.270 517 N HA -0.007 4.733 4.740 -0.000 0.000 0.181 517 N C 1.016 176.498 175.510 -0.047 0.000 1.016 517 N CA 0.681 53.747 53.050 0.027 0.000 0.870 517 N CB -0.281 38.303 38.487 0.162 0.000 0.979 517 N HN 0.320 nan 8.380 nan 0.000 0.431 518 N N 0.506 119.211 118.700 0.007 0.000 2.188 518 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 518 N C 0.893 176.381 175.510 -0.037 0.000 1.018 518 N CA 0.882 53.917 53.050 -0.025 0.000 0.858 518 N CB 0.068 38.575 38.487 0.033 0.000 0.989 518 N HN 0.151 nan 8.380 nan 0.000 0.426 519 D N 0.335 120.723 120.400 -0.020 0.000 2.144 519 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 519 D C 1.867 178.144 176.300 -0.038 0.000 0.984 519 D CA 0.848 54.836 54.000 -0.021 0.000 0.834 519 D CB 0.005 40.798 40.800 -0.010 0.000 0.955 519 D HN 0.271 nan 8.370 nan 0.000 0.465 520 R N -0.068 120.395 120.500 -0.061 0.000 2.070 520 R HA -0.002 4.338 4.340 -0.000 0.000 0.233 520 R C 2.516 178.755 176.300 -0.101 0.000 1.137 520 R CA 1.050 57.097 56.100 -0.087 0.000 0.945 520 R CB -0.268 29.956 30.300 -0.127 0.000 0.845 520 R HN 0.224 nan 8.270 nan 0.000 0.430 521 M N 0.477 119.995 119.600 -0.136 0.000 2.159 521 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 521 M C 2.213 178.509 176.300 -0.006 0.000 1.063 521 M CA 1.357 56.609 55.300 -0.079 0.000 1.110 521 M CB -0.214 32.316 32.600 -0.117 0.000 1.374 521 M HN -0.101 nan 8.290 nan 0.000 0.411 522 K N 1.056 121.440 120.400 -0.026 0.000 2.152 522 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 522 K C 1.418 178.019 176.600 0.002 0.000 1.048 522 K CA 1.366 57.646 56.287 -0.011 0.000 0.933 522 K CB -0.384 32.107 32.500 -0.014 0.000 0.721 522 K HN 0.393 nan 8.250 nan 0.000 0.447 523 V N -3.434 116.481 119.914 0.001 0.000 3.596 523 V HA 0.409 4.529 4.120 -0.000 0.000 0.289 523 V C 0.960 177.073 176.094 0.032 0.000 1.336 523 V CA 0.450 62.757 62.300 0.012 0.000 1.137 523 V CB -0.322 31.503 31.823 0.004 0.000 0.966 523 V HN 0.339 nan 8.190 nan 0.000 0.428 524 G N 0.186 109.018 108.800 0.054 0.000 2.141 524 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.231 524 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.231 524 G C 0.074 175.047 174.900 0.123 0.000 0.984 524 G CA 0.254 45.423 45.100 0.114 0.000 0.660 524 G HN 0.611 nan 8.290 nan 0.000 0.525 525 K N 0.490 120.895 120.400 0.009 0.000 2.110 525 K HA 0.706 5.026 4.320 -0.000 0.000 0.263 525 K C 0.711 177.091 176.600 -0.367 0.000 0.975 525 K CA -0.045 56.192 56.287 -0.082 0.000 0.895 525 K CB 1.697 34.151 32.500 -0.078 0.000 1.060 525 K HN 0.474 nan 8.250 nan 0.000 0.448 526 A N 4.049 126.551 122.820 -0.530 0.000 2.462 526 A HA 0.224 4.544 4.320 -0.000 0.000 0.243 526 A C -2.062 175.103 177.584 -0.698 0.000 1.076 526 A CA -0.995 50.360 52.037 -1.137 0.000 0.773 526 A CB -0.426 18.289 19.000 -0.476 0.000 1.010 526 A HN 0.424 nan 8.150 nan 0.000 0.493 527 P HA 0.118 nan 4.420 nan 0.000 0.272 527 P C -0.638 176.638 177.300 -0.041 0.000 1.223 527 P CA -0.268 62.659 63.100 -0.288 0.000 0.784 527 P CB 0.547 32.097 31.700 -0.249 0.000 0.923 528 K N 1.233 121.618 120.400 -0.025 0.000 2.326 528 K HA 0.182 4.502 4.320 -0.000 0.000 0.275 528 K C 1.011 177.552 176.600 -0.097 0.000 1.018 528 K CA 0.178 56.422 56.287 -0.073 0.000 0.962 528 K CB 0.321 32.795 32.500 -0.043 0.000 0.953 528 K HN 0.559 nan 8.250 nan 0.000 0.475 529 T N -0.098 114.244 114.554 -0.353 0.000 2.810 529 T HA 0.328 4.678 4.350 -0.000 0.000 0.277 529 T C 0.652 175.244 174.700 -0.179 0.000 0.973 529 T CA -0.697 61.090 62.100 -0.521 0.000 0.949 529 T CB 0.893 69.318 68.868 -0.738 0.000 1.075 529 T HN 0.417 nan 8.240 nan 0.000 0.537 530 R N -0.203 120.226 120.500 -0.118 0.000 2.679 530 R HA 0.258 4.598 4.340 -0.000 0.000 0.269 530 R C 1.785 178.041 176.300 -0.073 0.000 1.076 530 R CA -0.145 55.925 56.100 -0.050 0.000 1.160 530 R CB 0.015 30.304 30.300 -0.017 0.000 1.054 530 R HN 0.759 nan 8.270 nan 0.000 0.507 531 T N 1.471 115.997 114.554 -0.046 0.000 2.720 531 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 531 T C 1.672 176.344 174.700 -0.046 0.000 1.037 531 T CA 1.855 63.928 62.100 -0.045 0.000 1.144 531 T CB -0.124 68.727 68.868 -0.029 0.000 0.864 531 T HN 0.659 nan 8.240 nan 0.000 0.444 532 Q N 0.689 120.467 119.800 -0.037 0.000 2.439 532 Q HA -0.118 4.222 4.340 -0.000 0.000 0.211 532 Q C 0.657 176.633 176.000 -0.041 0.000 0.978 532 Q CA 1.256 57.040 55.803 -0.032 0.000 0.897 532 Q CB -0.090 28.635 28.738 -0.021 0.000 0.956 532 Q HN 0.414 nan 8.270 nan 0.000 0.483 533 D N 1.339 121.701 120.400 -0.065 0.000 2.398 533 D HA 0.094 4.734 4.640 -0.000 0.000 0.210 533 D C 0.787 177.026 176.300 -0.102 0.000 1.094 533 D CA 0.130 54.081 54.000 -0.082 0.000 0.839 533 D CB 0.811 41.545 40.800 -0.111 0.000 0.963 533 D HN 0.257 nan 8.370 nan 0.000 0.506 534 V N -1.139 118.720 119.914 -0.092 0.000 3.264 534 V HA 0.549 4.669 4.120 -0.000 0.000 0.304 534 V C 0.293 176.358 176.094 -0.049 0.000 1.086 534 V CA -0.511 61.738 62.300 -0.085 0.000 1.090 534 V CB 1.706 33.483 31.823 -0.075 0.000 1.112 534 V HN -0.047 nan 8.190 nan 0.000 0.472 535 S N 1.417 117.095 115.700 -0.037 0.000 2.620 535 S HA 0.628 5.098 4.470 -0.000 0.000 0.244 535 S C 0.260 174.850 174.600 -0.016 0.000 1.192 535 S CA 0.634 58.822 58.200 -0.019 0.000 1.148 535 S CB -0.009 63.187 63.200 -0.006 0.000 1.106 535 S HN 2.637 nan 8.310 nan 0.000 0.474 536 G N 5.137 113.927 108.800 -0.017 0.000 2.591 536 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.298 536 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.298 536 G C 0.547 175.437 174.900 -0.016 0.000 1.195 536 G CA 0.664 45.755 45.100 -0.014 0.000 0.989 536 G HN 0.695 nan 8.290 nan 0.000 0.551 537 K N 0.917 121.311 120.400 -0.011 0.000 2.525 537 K HA 0.091 4.411 4.320 -0.000 0.000 0.192 537 K C 1.064 177.658 176.600 -0.010 0.000 1.029 537 K CA 0.307 56.588 56.287 -0.010 0.000 1.029 537 K CB 0.137 32.635 32.500 -0.004 0.000 0.814 537 K HN 0.306 nan 8.250 nan 0.000 0.503 538 R N 1.512 122.006 120.500 -0.009 0.000 2.235 538 R HA 0.043 4.383 4.340 -0.000 0.000 0.338 538 R C 0.498 176.775 176.300 -0.039 0.000 1.087 538 R CA 0.065 56.161 56.100 -0.006 0.000 0.948 538 R CB 0.427 30.737 30.300 0.017 0.000 1.099 538 R HN 0.097 nan 8.270 nan 0.000 0.483 539 T N -2.526 111.994 114.554 -0.056 0.000 3.132 539 T HA 0.123 4.473 4.350 -0.000 0.000 0.274 539 T C 0.331 174.941 174.700 -0.150 0.000 1.011 539 T CA -0.467 61.575 62.100 -0.097 0.000 0.899 539 T CB 0.254 69.079 68.868 -0.072 0.000 1.089 539 T HN 0.357 nan 8.240 nan 0.000 0.543 540 S N 0.296 115.911 115.700 -0.141 0.000 2.599 540 S HA 0.758 5.228 4.470 -0.000 0.000 0.287 540 S C -0.674 173.837 174.600 -0.149 0.000 1.105 540 S CA -0.974 57.121 58.200 -0.175 0.000 0.899 540 S CB 0.753 63.891 63.200 -0.103 0.000 1.100 540 S HN 0.112 nan 8.310 nan 0.000 0.482 541 F N 1.749 121.671 119.950 -0.047 0.000 2.602 541 F HA 0.253 4.780 4.527 -0.000 0.000 0.367 541 F C 1.292 177.180 175.800 0.147 0.000 1.126 541 F CA 0.588 58.617 58.000 0.048 0.000 1.321 541 F CB 0.276 39.324 39.000 0.079 0.000 1.094 541 F HN 0.629 nan 8.300 nan 0.000 0.594 542 E N 2.561 122.962 120.200 0.336 0.000 2.263 542 E HA 0.552 4.902 4.350 -0.000 0.000 0.264 542 E C -1.156 175.568 176.600 0.206 0.000 0.923 542 E CA -0.989 55.576 56.400 0.276 0.000 0.802 542 E CB 2.074 31.916 29.700 0.237 0.000 1.228 542 E HN 0.376 nan 8.360 nan 0.000 0.417 543 L N 2.095 123.450 121.223 0.221 0.000 2.282 543 L HA 0.393 4.733 4.340 -0.000 0.000 0.288 543 L C -0.450 176.466 176.870 0.076 0.000 1.033 543 L CA -0.681 54.233 54.840 0.123 0.000 0.807 543 L CB 0.711 42.892 42.059 0.204 0.000 1.209 543 L HN 0.530 nan 8.230 nan 0.000 0.423 544 H N 1.593 120.560 119.070 -0.172 0.000 2.469 544 H HA 0.407 4.963 4.556 -0.000 0.000 0.342 544 H C -1.138 174.081 175.328 -0.181 0.000 1.115 544 H CA -0.529 55.444 56.048 -0.125 0.000 1.204 544 H CB 0.998 30.624 29.762 -0.227 0.000 1.492 544 H HN 0.461 nan 8.280 nan 0.000 0.499 545 H N 2.982 121.619 119.070 -0.723 0.000 2.519 545 H HA 0.124 4.680 4.556 -0.000 0.000 0.316 545 H C 0.965 175.827 175.328 -0.777 0.000 1.065 545 H CA -0.276 55.409 56.048 -0.606 0.000 1.264 545 H CB 1.403 30.880 29.762 -0.474 0.000 1.413 545 H HN 0.831 nan 8.280 nan 0.000 0.465 546 E N 3.261 123.255 120.200 -0.344 0.000 2.028 546 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 546 E C 0.590 177.148 176.600 -0.070 0.000 0.984 546 E CA 0.759 57.077 56.400 -0.135 0.000 0.800 546 E CB 0.393 30.089 29.700 -0.007 0.000 0.758 546 E HN 0.451 nan 8.360 nan 0.000 0.448 556 Y N 0.645 120.873 120.300 -0.119 0.000 2.681 556 Y HA 0.502 5.052 4.550 -0.000 0.000 0.267 556 Y C 0.590 176.349 175.900 -0.234 0.000 1.166 556 Y CA -0.610 57.327 58.100 -0.272 0.000 1.209 556 Y CB 0.478 38.842 38.460 -0.160 0.000 1.161 556 Y HN 0.152 nan 8.280 nan 0.000 0.534 557 D N 0.987 121.347 120.400 -0.067 0.000 2.374 557 D HA 0.094 4.734 4.640 -0.000 0.000 0.240 557 D C 0.968 177.212 176.300 -0.095 0.000 1.229 557 D CA 0.170 54.145 54.000 -0.042 0.000 0.895 557 D CB 0.686 41.469 40.800 -0.028 0.000 1.046 557 D HN 0.312 nan 8.370 nan 0.000 0.498 558 M N 1.665 121.234 119.600 -0.052 0.000 2.446 558 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 558 M C 0.706 176.999 176.300 -0.012 0.000 1.066 558 M CA 0.833 56.122 55.300 -0.019 0.000 1.087 558 M CB 0.205 32.868 32.600 0.104 0.000 1.406 558 M HN 0.261 nan 8.290 nan 0.000 0.459 559 D N 0.247 120.639 120.400 -0.013 0.000 2.349 559 D HA -0.035 4.605 4.640 -0.000 0.000 0.215 559 D C 0.651 176.934 176.300 -0.029 0.000 1.016 559 D CA 0.799 54.796 54.000 -0.004 0.000 0.870 559 D CB 0.091 40.895 40.800 0.007 0.000 0.917 559 D HN 0.359 nan 8.370 nan 0.000 0.524 560 D N -0.008 120.350 120.400 -0.071 0.000 2.398 560 D HA 0.172 4.811 4.640 -0.000 0.000 0.210 560 D C 0.575 176.757 176.300 -0.198 0.000 1.094 560 D CA -0.041 53.899 54.000 -0.099 0.000 0.839 560 D CB 1.549 42.298 40.800 -0.085 0.000 0.963 560 D HN 0.220 nan 8.370 nan 0.000 0.506 561 I N 1.082 121.525 120.570 -0.211 0.000 2.441 561 I HA 0.231 4.401 4.170 -0.000 0.000 0.295 561 I C 0.178 176.214 176.117 -0.136 0.000 0.994 561 I CA -0.432 60.687 61.300 -0.301 0.000 1.144 561 I CB 1.766 39.560 38.000 -0.344 0.000 1.314 561 I HN -0.192 nan 8.210 nan 0.000 0.445 562 S N 4.559 120.195 115.700 -0.107 0.000 2.618 562 S HA 0.718 5.188 4.470 -0.000 0.000 0.277 562 S C -0.962 173.622 174.600 -0.026 0.000 1.138 562 S CA -0.830 57.361 58.200 -0.015 0.000 0.844 562 S CB 2.016 65.237 63.200 0.034 0.000 1.127 562 S HN 0.222 nan 8.310 nan 0.000 0.474 563 V N 1.857 121.769 119.914 -0.004 0.000 2.394 563 V HA 0.740 4.860 4.120 -0.000 0.000 0.282 563 V C -0.038 176.068 176.094 0.021 0.000 1.031 563 V CA -0.404 61.904 62.300 0.014 0.000 0.881 563 V CB 0.769 32.550 31.823 -0.071 0.000 0.982 563 V HN 1.053 nan 8.190 nan 0.000 0.451 564 V N 1.465 121.426 119.914 0.078 0.000 3.078 564 V HA 0.812 4.932 4.120 -0.000 0.000 0.311 564 V C 0.040 176.242 176.094 0.179 0.000 1.138 564 V CA -0.634 61.706 62.300 0.067 0.000 1.007 564 V CB 1.905 33.663 31.823 -0.109 0.000 1.045 564 V HN 0.855 nan 8.190 nan 0.000 0.432 565 T N 0.133 114.769 114.554 0.137 0.000 2.899 565 T HA 0.424 4.774 4.350 -0.000 0.000 0.295 565 T C -1.245 173.477 174.700 0.036 0.000 1.033 565 T CA -0.900 61.201 62.100 0.001 0.000 1.084 565 T CB 1.150 69.989 68.868 -0.050 0.000 0.979 565 T HN 0.691 nan 8.240 nan 0.000 0.532 566 P HA -0.154 nan 4.420 nan 0.000 0.216 566 P C 1.419 178.764 177.300 0.074 0.000 1.150 566 P CA 1.221 64.371 63.100 0.084 0.000 0.837 566 P CB 0.161 31.875 31.700 0.023 0.000 0.786 567 K N 0.112 120.523 120.400 0.019 0.000 1.991 567 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 567 K C 2.507 179.124 176.600 0.028 0.000 1.049 567 K CA 1.575 57.869 56.287 0.012 0.000 0.932 567 K CB -0.284 32.209 32.500 -0.010 0.000 0.717 567 K HN -0.211 nan 8.250 nan 0.000 0.441 568 R N 0.444 120.962 120.500 0.030 0.000 2.081 568 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 568 R C 2.127 178.457 176.300 0.050 0.000 1.131 568 R CA 2.141 58.254 56.100 0.022 0.000 0.960 568 R CB -0.989 29.316 30.300 0.009 0.000 0.856 568 R HN 0.540 nan 8.270 nan 0.000 0.436 569 H N -0.588 118.457 119.070 -0.042 0.000 2.319 569 H HA -0.119 4.437 4.556 -0.000 0.000 0.297 569 H C 1.944 177.272 175.328 0.001 0.000 1.097 569 H CA 1.900 57.918 56.048 -0.049 0.000 1.285 569 H CB -0.010 29.782 29.762 0.050 0.000 1.368 569 H HN 0.216 nan 8.280 nan 0.000 0.495 570 I N 0.755 121.368 120.570 0.072 0.000 2.208 570 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 570 I C 1.919 178.047 176.117 0.017 0.000 1.097 570 I CA 1.289 62.599 61.300 0.016 0.000 1.363 570 I CB -0.223 37.783 38.000 0.009 0.000 1.051 570 I HN 0.337 nan 8.210 nan 0.000 0.413 571 D N 0.763 121.166 120.400 0.005 0.000 2.178 571 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 571 D C 2.266 178.545 176.300 -0.034 0.000 0.974 571 D CA 1.127 55.121 54.000 -0.009 0.000 0.841 571 D CB -0.052 40.741 40.800 -0.012 0.000 0.953 571 D HN 0.356 nan 8.370 nan 0.000 0.478 572 I N 0.709 121.229 120.570 -0.084 0.000 2.179 572 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 572 I C 2.028 178.041 176.117 -0.172 0.000 1.088 572 I CA 1.071 62.261 61.300 -0.183 0.000 1.357 572 I CB -0.226 37.548 38.000 -0.377 0.000 1.051 572 I HN 0.098 nan 8.210 nan 0.000 0.409 573 H N 1.378 120.424 119.070 -0.039 0.000 2.563 573 H HA 0.021 4.577 4.556 -0.000 0.000 0.272 573 H C 1.134 176.449 175.328 -0.021 0.000 1.005 573 H CA 0.641 56.676 56.048 -0.022 0.000 1.171 573 H CB -0.050 29.676 29.762 -0.060 0.000 1.351 573 H HN 0.493 nan 8.280 nan 0.000 0.602 574 R N -0.669 119.869 120.500 0.064 0.000 2.700 574 R HA 0.286 4.626 4.340 -0.000 0.000 0.377 574 R C 0.454 176.764 176.300 0.017 0.000 1.130 574 R CA 0.124 56.246 56.100 0.037 0.000 1.055 574 R CB -0.148 30.166 30.300 0.022 0.000 1.387 574 R HN 0.048 nan 8.270 nan 0.000 0.580 575 G N 1.811 110.619 108.800 0.013 0.000 2.359 575 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.298 575 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.298 575 G C -0.616 174.281 174.900 -0.006 0.000 1.030 575 G CA 0.281 45.383 45.100 0.003 0.000 1.149 575 G HN 0.366 nan 8.290 nan 0.000 0.512 576 K N 0.000 120.390 120.400 -0.017 0.000 2.780 576 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 576 K CA 0.000 56.276 56.287 -0.017 0.000 0.838 576 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543