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 1znv_1_B DATA FIRST_RESID 450 DATA SEQUENCE PGKATGKGKP VNNKWLNNAG KDLGSPVPDR IANKLRDKEF KSFDDFRKKF DATA SEQUENCE WEEVSKDPEL SKQFSRNNND RMKVGKAPKT RTQDVSGKRT SFELHEEXXX DATA SEQUENCE XXXXXVYDMD NISVVTPKRH 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 0.000 177.475 177.300 0.292 0.000 1.155 450 P CA 0.000 63.278 63.100 0.296 0.000 0.800 450 P CB 0.000 31.797 31.700 0.161 0.000 0.726 451 G N 1.400 110.479 108.800 0.466 0.000 2.341 451 G HA2 0.503 4.462 3.960 -0.000 0.000 0.299 451 G HA3 0.503 4.462 3.960 -0.000 0.000 0.299 451 G C -1.937 173.206 174.900 0.405 0.000 1.274 451 G CA -0.864 44.450 45.100 0.357 0.000 0.853 451 G HN 0.513 nan 8.290 nan 0.000 0.493 452 K N -0.254 120.336 120.400 0.316 0.000 2.208 452 K HA 0.725 5.045 4.320 -0.000 0.000 0.247 452 K C -0.200 176.604 176.600 0.342 0.000 0.953 452 K CA -0.470 55.975 56.287 0.263 0.000 0.837 452 K CB 2.347 34.924 32.500 0.129 0.000 1.131 452 K HN 0.733 nan 8.250 nan 0.000 0.431 453 A N 1.414 124.440 122.820 0.343 0.000 2.328 453 A HA 0.464 4.784 4.320 -0.000 0.000 0.284 453 A C -0.050 177.646 177.584 0.187 0.000 1.160 453 A CA -0.252 51.959 52.037 0.290 0.000 0.818 453 A CB 0.225 19.506 19.000 0.469 0.000 1.087 453 A HN 0.743 nan 8.150 nan 0.000 0.504 454 T N -0.856 113.772 114.554 0.123 0.000 2.901 454 T HA 0.908 5.258 4.350 -0.000 0.000 0.293 454 T C 0.001 174.743 174.700 0.070 0.000 1.084 454 T CA -0.223 61.928 62.100 0.086 0.000 1.008 454 T CB 1.554 70.456 68.868 0.057 0.000 1.170 454 T HN 2.550 nan 8.240 nan 0.000 0.509 455 G N 0.401 109.235 108.800 0.057 0.000 2.459 455 G HA2 0.086 4.046 3.960 -0.000 0.000 0.685 455 G HA3 0.086 4.046 3.960 -0.000 0.000 0.685 455 G C -0.312 174.619 174.900 0.052 0.000 1.303 455 G CA -0.269 44.860 45.100 0.049 0.000 0.907 455 G HN 0.805 nan 8.290 nan 0.000 0.632 456 K N -0.055 120.370 120.400 0.042 0.000 2.370 456 K HA 0.438 4.758 4.320 -0.000 0.000 0.194 456 K C 1.506 178.128 176.600 0.037 0.000 1.070 456 K CA 0.872 57.181 56.287 0.035 0.000 0.998 456 K CB 0.490 33.005 32.500 0.025 0.000 0.911 456 K HN 2.094 nan 8.250 nan 0.000 0.533 457 G N 1.964 110.792 108.800 0.047 0.000 2.750 457 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.228 457 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.228 457 G C -0.922 174.001 174.900 0.039 0.000 1.367 457 G CA -0.466 44.666 45.100 0.053 0.000 0.871 457 G HN 0.164 nan 8.290 nan 0.000 0.560 458 K N 0.731 121.155 120.400 0.039 0.000 2.443 458 K HA 0.586 4.906 4.320 -0.000 0.000 0.251 458 K C -2.542 174.064 176.600 0.009 0.000 0.972 458 K CA -1.688 54.619 56.287 0.033 0.000 0.833 458 K CB 3.045 35.580 32.500 0.058 0.000 1.317 458 K HN 0.459 nan 8.250 nan 0.000 0.441 459 P HA 0.071 nan 4.420 nan 0.000 0.275 459 P C -0.715 176.586 177.300 0.002 0.000 1.228 459 P CA -0.360 62.733 63.100 -0.013 0.000 0.786 459 P CB 0.937 32.635 31.700 -0.004 0.000 0.927 460 V N -0.430 119.468 119.914 -0.028 0.000 3.040 460 V HA 0.623 4.743 4.120 -0.000 0.000 0.312 460 V C -0.161 175.941 176.094 0.012 0.000 1.115 460 V CA -1.030 61.279 62.300 0.015 0.000 0.998 460 V CB 1.728 33.526 31.823 -0.043 0.000 1.042 460 V HN 0.655 nan 8.190 nan 0.000 0.433 461 N N 1.397 120.132 118.700 0.059 0.000 2.645 461 N HA 0.237 4.976 4.740 -0.000 0.000 0.308 461 N C 0.526 176.066 175.510 0.050 0.000 1.335 461 N CA -0.236 52.838 53.050 0.041 0.000 0.909 461 N CB -0.396 38.117 38.487 0.043 0.000 1.109 461 N HN 0.886 nan 8.380 nan 0.000 0.555 462 N N -1.950 116.771 118.700 0.035 0.000 2.449 462 N HA 0.030 4.770 4.740 -0.000 0.000 0.191 462 N C -0.476 175.053 175.510 0.031 0.000 1.161 462 N CA 0.013 53.079 53.050 0.027 0.000 0.863 462 N CB -0.024 38.468 38.487 0.008 0.000 0.980 462 N HN 0.358 nan 8.380 nan 0.000 0.458 463 K N -0.135 120.302 120.400 0.062 0.000 3.239 463 K HA 0.037 4.357 4.320 -0.000 0.000 0.204 463 K C -0.425 176.241 176.600 0.110 0.000 1.126 463 K CA -0.684 55.630 56.287 0.045 0.000 0.948 463 K CB -0.047 32.466 32.500 0.023 0.000 0.818 463 K HN 0.140 nan 8.250 nan 0.000 0.480 464 W N 1.327 122.596 121.300 -0.052 0.000 2.290 464 W HA -0.238 4.422 4.660 -0.000 0.000 0.328 464 W C 0.616 177.129 176.519 -0.011 0.000 1.272 464 W CA 1.660 58.996 57.345 -0.016 0.000 1.262 464 W CB -0.126 29.343 29.460 0.015 0.000 1.151 464 W HN 0.214 nan 8.180 nan 0.000 0.473 465 L N 1.343 122.387 121.223 -0.299 0.000 2.612 465 L HA 0.004 4.344 4.340 -0.000 0.000 0.230 465 L C 1.583 178.344 176.870 -0.182 0.000 1.140 465 L CA 0.136 54.682 54.840 -0.490 0.000 0.896 465 L CB -0.970 40.657 42.059 -0.720 0.000 1.065 465 L HN 0.019 nan 8.230 nan 0.000 0.447 466 N N 1.356 120.006 118.700 -0.083 0.000 2.192 466 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 466 N C 0.820 176.329 175.510 -0.002 0.000 1.013 466 N CA 1.372 54.408 53.050 -0.022 0.000 0.863 466 N CB -0.136 38.349 38.487 -0.003 0.000 0.990 466 N HN 0.406 nan 8.380 nan 0.000 0.430 467 N N -0.923 117.770 118.700 -0.011 0.000 2.273 467 N HA 0.284 5.024 4.740 -0.000 0.000 0.231 467 N C 0.537 176.050 175.510 0.006 0.000 1.134 467 N CA -0.088 52.967 53.050 0.007 0.000 0.856 467 N CB 0.703 39.200 38.487 0.016 0.000 1.068 467 N HN 0.129 nan 8.380 nan 0.000 0.510 468 A N 0.119 122.940 122.820 0.002 0.000 2.121 468 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 468 A C 1.969 179.605 177.584 0.086 0.000 1.154 468 A CA 1.100 53.159 52.037 0.037 0.000 0.679 468 A CB -0.309 18.739 19.000 0.080 0.000 0.795 468 A HN 0.365 nan 8.150 nan 0.000 0.458 469 G N -0.993 107.851 108.800 0.074 0.000 3.371 469 G HA2 0.353 4.313 3.960 -0.000 0.000 0.248 469 G HA3 0.353 4.313 3.960 -0.000 0.000 0.248 469 G C 0.260 175.176 174.900 0.028 0.000 1.161 469 G CA 0.043 45.176 45.100 0.054 0.000 0.796 469 G HN 0.421 nan 8.290 nan 0.000 0.539 470 K N 0.103 120.516 120.400 0.021 0.000 2.508 470 K HA 0.395 4.715 4.320 -0.000 0.000 0.260 470 K C -0.260 176.343 176.600 0.006 0.000 0.949 470 K CA -0.641 55.653 56.287 0.011 0.000 0.834 470 K CB 1.724 34.233 32.500 0.014 0.000 1.365 470 K HN -0.049 nan 8.250 nan 0.000 0.437 471 D N 0.627 121.027 120.400 -0.001 0.000 3.740 471 D HA -0.313 4.327 4.640 -0.000 0.000 0.147 471 D C 0.748 177.040 176.300 -0.014 0.000 0.885 471 D CA 1.930 55.928 54.000 -0.003 0.000 1.051 471 D CB -0.509 40.296 40.800 0.009 0.000 0.480 471 D HN 0.550 nan 8.370 nan 0.000 0.469 472 L N 1.326 122.552 121.223 0.005 0.000 2.653 472 L HA 0.408 4.748 4.340 -0.000 0.000 0.231 472 L C 1.522 178.409 176.870 0.028 0.000 1.153 472 L CA 0.511 55.361 54.840 0.015 0.000 0.933 472 L CB -0.347 41.748 42.059 0.059 0.000 1.175 472 L HN 0.708 nan 8.230 nan 0.000 0.473 473 G N -0.061 108.750 108.800 0.018 0.000 2.584 473 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.229 473 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.229 473 G C -0.384 174.532 174.900 0.027 0.000 1.320 473 G CA -0.445 44.667 45.100 0.019 0.000 0.891 473 G HN 0.151 nan 8.290 nan 0.000 0.573 474 S N 3.115 118.814 115.700 -0.001 0.000 2.541 474 S HA 0.733 5.203 4.470 -0.000 0.000 0.283 474 S C -1.937 172.766 174.600 0.172 0.000 1.196 474 S CA -0.394 57.827 58.200 0.036 0.000 1.062 474 S CB 2.112 65.177 63.200 -0.227 0.000 1.009 474 S HN 0.775 nan 8.310 nan 0.000 0.502 475 P HA 0.254 nan 4.420 nan 0.000 0.278 475 P C -0.730 176.799 177.300 0.381 0.000 1.258 475 P CA -0.536 62.716 63.100 0.253 0.000 0.811 475 P CB 0.585 32.393 31.700 0.180 0.000 1.063 476 V N 3.479 123.546 119.914 0.255 0.000 2.529 476 V HA 0.062 4.182 4.120 -0.000 0.000 0.292 476 V C -1.861 174.314 176.094 0.134 0.000 1.028 476 V CA -0.971 61.497 62.300 0.280 0.000 1.074 476 V CB -0.159 31.792 31.823 0.213 0.000 0.958 476 V HN 0.568 nan 8.190 nan 0.000 0.481 477 P HA 0.062 nan 4.420 nan 0.000 0.268 477 P C 0.220 177.458 177.300 -0.103 0.000 1.204 477 P CA -0.156 62.820 63.100 -0.207 0.000 0.768 477 P CB 0.496 31.875 31.700 -0.534 0.000 0.842 478 D N 3.848 124.205 120.400 -0.073 0.000 2.133 478 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 478 D C 1.386 177.652 176.300 -0.056 0.000 0.997 478 D CA 1.684 55.660 54.000 -0.039 0.000 0.840 478 D CB -0.586 40.197 40.800 -0.028 0.000 0.947 478 D HN 0.328 nan 8.370 nan 0.000 0.452 479 R N -0.210 120.232 120.500 -0.097 0.000 2.096 479 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 479 R C 2.259 178.496 176.300 -0.106 0.000 1.127 479 R CA 0.938 56.979 56.100 -0.098 0.000 0.968 479 R CB -0.243 29.984 30.300 -0.122 0.000 0.861 479 R HN 0.269 nan 8.270 nan 0.000 0.440 480 I N 0.684 121.165 120.570 -0.149 0.000 2.252 480 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 480 I C 2.544 178.638 176.117 -0.038 0.000 1.102 480 I CA 1.098 62.305 61.300 -0.154 0.000 1.385 480 I CB -1.419 36.420 38.000 -0.268 0.000 1.064 480 I HN 0.112 nan 8.210 nan 0.000 0.414 481 A N 1.397 124.223 122.820 0.010 0.000 1.908 481 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 481 A C 2.059 179.676 177.584 0.054 0.000 1.181 481 A CA 1.880 53.959 52.037 0.069 0.000 0.627 481 A CB -0.734 18.304 19.000 0.064 0.000 0.818 481 A HN 0.425 nan 8.150 nan 0.000 0.445 482 N N 0.019 118.728 118.700 0.016 0.000 2.223 482 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 482 N C 1.490 177.008 175.510 0.015 0.000 1.016 482 N CA 1.186 54.243 53.050 0.012 0.000 0.863 482 N CB -0.215 38.267 38.487 -0.009 0.000 0.983 482 N HN 0.370 nan 8.380 nan 0.000 0.429 483 K N 0.608 121.009 120.400 0.002 0.000 2.167 483 K HA 0.117 4.437 4.320 -0.000 0.000 0.203 483 K C 1.862 178.491 176.600 0.048 0.000 1.052 483 K CA 0.409 56.696 56.287 0.001 0.000 0.956 483 K CB 0.033 32.510 32.500 -0.039 0.000 0.735 483 K HN 0.273 nan 8.250 nan 0.000 0.451 484 L N -0.083 121.198 121.223 0.096 0.000 2.463 484 L HA 0.153 4.493 4.340 -0.000 0.000 0.219 484 L C 1.203 178.211 176.870 0.231 0.000 1.088 484 L CA -0.249 54.719 54.840 0.213 0.000 0.849 484 L CB 0.032 42.258 42.059 0.279 0.000 1.012 484 L HN 0.015 nan 8.230 nan 0.000 0.468 485 R N 1.531 122.122 120.500 0.152 0.000 2.583 485 R HA -0.124 4.216 4.340 -0.000 0.000 0.274 485 R C 0.015 176.372 176.300 0.095 0.000 0.998 485 R CA 0.728 56.904 56.100 0.127 0.000 1.081 485 R CB 0.151 30.500 30.300 0.081 0.000 0.940 485 R HN 0.208 nan 8.270 nan 0.000 0.413 486 D N 0.857 121.315 120.400 0.096 0.000 2.946 486 D HA -0.177 4.463 4.640 -0.000 0.000 0.202 486 D C -0.771 175.539 176.300 0.016 0.000 1.068 486 D CA 1.358 55.391 54.000 0.055 0.000 1.011 486 D CB -0.480 40.338 40.800 0.030 0.000 1.105 486 D HN 0.600 nan 8.370 nan 0.000 0.425 487 K N 0.736 121.146 120.400 0.016 0.000 2.185 487 K HA 0.360 4.680 4.320 -0.000 0.000 0.271 487 K C 0.445 176.855 176.600 -0.316 0.000 1.013 487 K CA -0.246 55.934 56.287 -0.177 0.000 0.943 487 K CB 1.460 33.814 32.500 -0.245 0.000 0.998 487 K HN 0.066 nan 8.250 nan 0.000 0.468 488 E N 1.870 121.802 120.200 -0.446 0.000 2.231 488 E HA 0.310 4.659 4.350 -0.000 0.000 0.277 488 E C -1.360 174.843 176.600 -0.662 0.000 0.999 488 E CA -0.570 55.630 56.400 -0.334 0.000 0.827 488 E CB 0.662 30.274 29.700 -0.147 0.000 1.101 488 E HN 0.235 nan 8.360 nan 0.000 0.393 489 F N 2.128 122.081 119.950 0.005 0.000 2.556 489 F HA 0.318 4.845 4.527 -0.000 0.000 0.314 489 F C 0.966 176.796 175.800 0.050 0.000 1.106 489 F CA -0.793 57.181 58.000 -0.045 0.000 0.911 489 F CB 1.783 40.628 39.000 -0.258 0.000 1.190 489 F HN 0.440 nan 8.300 nan 0.000 0.448 490 K N 0.597 121.133 120.400 0.226 0.000 2.097 490 K HA 0.020 4.339 4.320 -0.000 0.000 0.205 490 K C 0.344 177.096 176.600 0.253 0.000 1.050 490 K CA 1.247 57.650 56.287 0.193 0.000 0.938 490 K CB 0.062 32.644 32.500 0.136 0.000 0.718 490 K HN 0.679 nan 8.250 nan 0.000 0.442 491 S N -1.985 113.884 115.700 0.282 0.000 2.643 491 S HA 0.203 4.672 4.470 -0.000 0.000 0.270 491 S C 0.208 175.023 174.600 0.358 0.000 1.166 491 S CA -0.961 57.447 58.200 0.346 0.000 0.815 491 S CB 0.361 63.708 63.200 0.246 0.000 1.139 491 S HN 0.028 nan 8.310 nan 0.000 0.472 492 F N 1.696 121.843 119.950 0.327 0.000 2.134 492 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 492 F C 2.004 177.908 175.800 0.173 0.000 1.097 492 F CA 2.199 60.390 58.000 0.318 0.000 1.264 492 F CB -0.559 38.605 39.000 0.275 0.000 1.001 492 F HN 0.873 nan 8.300 nan 0.000 0.479 493 D N -0.220 120.285 120.400 0.174 0.000 2.149 493 D HA -0.246 4.394 4.640 -0.000 0.000 0.198 493 D C 1.852 178.138 176.300 -0.024 0.000 0.990 493 D CA 1.635 55.667 54.000 0.053 0.000 0.839 493 D CB -0.333 40.540 40.800 0.123 0.000 0.948 493 D HN 0.384 nan 8.370 nan 0.000 0.460 494 D N -1.358 119.058 120.400 0.027 0.000 2.117 494 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 494 D C 1.791 178.002 176.300 -0.147 0.000 0.982 494 D CA 0.738 54.762 54.000 0.040 0.000 0.828 494 D CB -0.409 40.493 40.800 0.171 0.000 0.967 494 D HN 0.304 nan 8.370 nan 0.000 0.464 495 F N 1.186 120.768 119.950 -0.613 0.000 2.102 495 F HA -0.033 4.493 4.527 -0.000 0.000 0.298 495 F C 2.352 177.696 175.800 -0.760 0.000 1.105 495 F CA 1.448 58.682 58.000 -1.276 0.000 1.239 495 F CB -0.321 37.846 39.000 -1.388 0.000 0.991 495 F HN -0.170 nan 8.300 nan 0.000 0.474 496 R N 0.706 120.799 120.500 -0.678 0.000 2.091 496 R HA -0.177 4.162 4.340 -0.000 0.000 0.238 496 R C 2.237 178.402 176.300 -0.225 0.000 1.136 496 R CA 1.862 57.639 56.100 -0.538 0.000 0.959 496 R CB -0.211 29.890 30.300 -0.332 0.000 0.856 496 R HN 0.313 nan 8.270 nan 0.000 0.437 497 K N 0.071 120.394 120.400 -0.129 0.000 2.057 497 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 497 K C 2.191 178.758 176.600 -0.054 0.000 1.050 497 K CA 0.933 57.222 56.287 0.003 0.000 0.935 497 K CB -0.070 32.439 32.500 0.015 0.000 0.715 497 K HN -0.034 nan 8.250 nan 0.000 0.439 498 K N 0.797 121.098 120.400 -0.165 0.000 2.097 498 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 498 K C 1.965 178.416 176.600 -0.248 0.000 1.049 498 K CA 1.105 57.313 56.287 -0.132 0.000 0.933 498 K CB -0.329 32.180 32.500 0.016 0.000 0.717 498 K HN 0.077 nan 8.250 nan 0.000 0.442 499 F N -0.118 119.433 119.950 -0.666 0.000 2.046 499 F HA -0.248 4.278 4.527 -0.000 0.000 0.297 499 F C 1.979 177.491 175.800 -0.481 0.000 1.123 499 F CA 1.925 59.474 58.000 -0.750 0.000 1.199 499 F CB -0.703 37.599 39.000 -1.164 0.000 0.972 499 F HN 0.063 nan 8.300 nan 0.000 0.474 500 W N 0.848 122.023 121.300 -0.208 0.000 2.363 500 W HA -0.118 4.542 4.660 -0.000 0.000 0.296 500 W C 2.438 178.797 176.519 -0.266 0.000 1.212 500 W CA 1.177 58.368 57.345 -0.256 0.000 1.260 500 W CB -0.449 28.964 29.460 -0.079 0.000 1.131 500 W HN 0.094 nan 8.180 nan 0.000 0.530 501 E N 0.172 120.370 120.200 -0.003 0.000 2.077 501 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 501 E C 2.031 178.568 176.600 -0.106 0.000 0.989 501 E CA 1.223 57.599 56.400 -0.040 0.000 0.800 501 E CB -0.158 29.525 29.700 -0.029 0.000 0.746 501 E HN 0.174 nan 8.360 nan 0.000 0.452 502 E N 0.318 120.404 120.200 -0.190 0.000 2.106 502 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 502 E C 2.277 178.725 176.600 -0.253 0.000 0.984 502 E CA 0.590 56.862 56.400 -0.214 0.000 0.806 502 E CB -0.187 29.360 29.700 -0.255 0.000 0.750 502 E HN 0.126 nan 8.360 nan 0.000 0.458 503 V N 1.915 121.617 119.914 -0.354 0.000 2.392 503 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 503 V C 2.572 178.595 176.094 -0.119 0.000 1.059 503 V CA 2.048 64.177 62.300 -0.285 0.000 1.051 503 V CB -0.786 30.896 31.823 -0.235 0.000 0.658 503 V HN 0.338 nan 8.190 nan 0.000 0.455 504 S N -0.397 115.252 115.700 -0.085 0.000 2.447 504 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 504 S C 1.789 176.366 174.600 -0.038 0.000 1.006 504 S CA 1.118 59.291 58.200 -0.046 0.000 0.957 504 S CB -0.347 62.828 63.200 -0.041 0.000 0.773 504 S HN 0.651 nan 8.310 nan 0.000 0.507 505 K N 0.821 121.183 120.400 -0.063 0.000 2.379 505 K HA 0.139 4.459 4.320 -0.000 0.000 0.194 505 K C 0.100 176.666 176.600 -0.057 0.000 1.031 505 K CA 0.195 56.450 56.287 -0.054 0.000 1.037 505 K CB 0.070 32.533 32.500 -0.060 0.000 0.824 505 K HN 0.379 nan 8.250 nan 0.000 0.516 506 D N 1.498 121.853 120.400 -0.075 0.000 2.380 506 D HA 0.080 4.720 4.640 -0.000 0.000 0.230 506 D C -2.072 174.206 176.300 -0.038 0.000 1.154 506 D CA -2.249 51.704 54.000 -0.078 0.000 0.859 506 D CB 1.635 42.354 40.800 -0.135 0.000 1.045 506 D HN -0.147 nan 8.370 nan 0.000 0.495 507 P HA -0.163 nan 4.420 nan 0.000 0.216 507 P C 1.052 178.354 177.300 0.004 0.000 1.154 507 P CA 0.942 64.039 63.100 -0.004 0.000 0.865 507 P CB 0.445 32.138 31.700 -0.011 0.000 0.789 508 E N -0.998 119.192 120.200 -0.017 0.000 2.204 508 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 508 E C 2.012 178.616 176.600 0.006 0.000 0.989 508 E CA 0.867 57.258 56.400 -0.015 0.000 0.824 508 E CB -0.486 29.190 29.700 -0.040 0.000 0.756 508 E HN 0.332 nan 8.360 nan 0.000 0.477 509 L N 0.434 121.663 121.223 0.009 0.000 2.168 509 L HA -0.051 4.289 4.340 -0.000 0.000 0.203 509 L C 2.529 179.576 176.870 0.295 0.000 1.078 509 L CA 1.014 55.917 54.840 0.105 0.000 0.780 509 L CB -0.466 41.574 42.059 -0.032 0.000 0.939 509 L HN 0.078 nan 8.230 nan 0.000 0.451 510 S N -0.072 115.753 115.700 0.207 0.000 2.399 510 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 510 S C 1.846 176.594 174.600 0.247 0.000 1.022 510 S CA 0.925 59.284 58.200 0.266 0.000 0.983 510 S CB -0.346 62.923 63.200 0.116 0.000 0.803 510 S HN 0.328 nan 8.310 nan 0.000 0.480 511 K N 0.935 121.416 120.400 0.134 0.000 2.442 511 K HA 0.022 4.342 4.320 -0.000 0.000 0.198 511 K C 1.923 178.548 176.600 0.041 0.000 1.042 511 K CA 0.934 57.267 56.287 0.077 0.000 0.958 511 K CB -0.141 32.382 32.500 0.038 0.000 0.766 511 K HN 0.611 nan 8.250 nan 0.000 0.474 512 Q N -0.495 119.317 119.800 0.019 0.000 2.403 512 Q HA 0.074 4.413 4.340 -0.000 0.000 0.203 512 Q C -0.476 175.209 176.000 -0.526 0.000 0.932 512 Q CA 0.302 55.966 55.803 -0.232 0.000 0.945 512 Q CB 0.264 28.817 28.738 -0.308 0.000 1.045 512 Q HN 0.086 nan 8.270 nan 0.000 0.511 513 F N -0.293 119.697 119.950 0.067 0.000 2.579 513 F HA 0.278 4.805 4.527 -0.000 0.000 0.324 513 F C 0.674 176.496 175.800 0.038 0.000 1.058 513 F CA -1.291 56.743 58.000 0.057 0.000 0.944 513 F CB 1.282 40.319 39.000 0.062 0.000 1.245 513 F HN -0.185 nan 8.300 nan 0.000 0.477 514 S N 0.785 116.614 115.700 0.217 0.000 2.617 514 S HA 0.317 4.787 4.470 -0.000 0.000 0.259 514 S C 1.097 175.766 174.600 0.115 0.000 1.301 514 S CA -0.619 57.655 58.200 0.123 0.000 0.984 514 S CB 0.848 64.104 63.200 0.093 0.000 0.954 514 S HN 0.717 nan 8.310 nan 0.000 0.572 515 R N 0.853 121.395 120.500 0.070 0.000 2.081 515 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 515 R C 2.047 178.369 176.300 0.038 0.000 1.131 515 R CA 1.857 57.987 56.100 0.050 0.000 0.960 515 R CB -0.763 29.556 30.300 0.033 0.000 0.856 515 R HN 0.681 nan 8.270 nan 0.000 0.436 516 N N 0.436 119.157 118.700 0.034 0.000 2.120 516 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 516 N C 1.417 176.932 175.510 0.008 0.000 1.024 516 N CA 1.090 54.150 53.050 0.017 0.000 0.852 516 N CB -0.167 38.329 38.487 0.015 0.000 1.003 516 N HN 0.144 nan 8.380 nan 0.000 0.424 517 N N 0.358 119.081 118.700 0.039 0.000 2.270 517 N HA -0.017 4.723 4.740 -0.000 0.000 0.181 517 N C 1.013 176.487 175.510 -0.060 0.000 1.016 517 N CA 0.702 53.756 53.050 0.006 0.000 0.870 517 N CB -0.309 38.253 38.487 0.125 0.000 0.979 517 N HN 0.329 nan 8.380 nan 0.000 0.431 518 N N 0.442 119.144 118.700 0.005 0.000 2.244 518 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 518 N C 0.866 176.351 175.510 -0.042 0.000 1.016 518 N CA 0.869 53.905 53.050 -0.023 0.000 0.866 518 N CB 0.077 38.587 38.487 0.038 0.000 0.980 518 N HN 0.161 nan 8.380 nan 0.000 0.430 519 D N 0.385 120.769 120.400 -0.027 0.000 2.144 519 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 519 D C 1.872 178.142 176.300 -0.049 0.000 0.984 519 D CA 0.865 54.847 54.000 -0.029 0.000 0.834 519 D CB -0.033 40.757 40.800 -0.017 0.000 0.955 519 D HN 0.256 nan 8.370 nan 0.000 0.465 520 R N -0.044 120.412 120.500 -0.074 0.000 2.070 520 R HA -0.023 4.317 4.340 -0.000 0.000 0.233 520 R C 2.507 178.734 176.300 -0.121 0.000 1.137 520 R CA 1.119 57.157 56.100 -0.104 0.000 0.945 520 R CB -0.262 29.951 30.300 -0.145 0.000 0.845 520 R HN 0.232 nan 8.270 nan 0.000 0.430 521 M N 0.372 119.877 119.600 -0.158 0.000 2.213 521 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 521 M C 2.187 178.472 176.300 -0.025 0.000 1.062 521 M CA 1.296 56.532 55.300 -0.106 0.000 1.105 521 M CB -0.193 32.323 32.600 -0.141 0.000 1.385 521 M HN -0.113 nan 8.290 nan 0.000 0.417 522 K N 1.128 121.504 120.400 -0.039 0.000 2.152 522 K HA -0.113 4.206 4.320 -0.000 0.000 0.206 522 K C 1.346 177.939 176.600 -0.011 0.000 1.048 522 K CA 1.342 57.616 56.287 -0.022 0.000 0.933 522 K CB -0.384 32.103 32.500 -0.021 0.000 0.721 522 K HN 0.395 nan 8.250 nan 0.000 0.447 523 V N -3.519 116.387 119.914 -0.013 0.000 3.444 523 V HA 0.436 4.556 4.120 -0.000 0.000 0.308 523 V C 0.881 176.982 176.094 0.012 0.000 1.371 523 V CA 0.304 62.603 62.300 -0.003 0.000 1.141 523 V CB -0.305 31.513 31.823 -0.008 0.000 1.037 523 V HN 0.313 nan 8.190 nan 0.000 0.433 524 G N 0.328 109.146 108.800 0.031 0.000 2.132 524 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.234 524 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.234 524 G C 0.070 175.026 174.900 0.093 0.000 0.989 524 G CA 0.363 45.515 45.100 0.087 0.000 0.676 524 G HN 0.621 nan 8.290 nan 0.000 0.522 525 K N 0.334 120.720 120.400 -0.024 0.000 2.123 525 K HA 0.713 5.032 4.320 -0.000 0.000 0.259 525 K C 0.718 177.062 176.600 -0.428 0.000 0.960 525 K CA -0.074 56.143 56.287 -0.117 0.000 0.872 525 K CB 1.665 34.104 32.500 -0.102 0.000 1.079 525 K HN 0.465 nan 8.250 nan 0.000 0.440 526 A N 3.857 126.333 122.820 -0.573 0.000 2.445 526 A HA 0.245 4.565 4.320 -0.000 0.000 0.242 526 A C -2.100 175.058 177.584 -0.710 0.000 1.075 526 A CA -1.024 50.325 52.037 -1.146 0.000 0.777 526 A CB -0.407 18.309 19.000 -0.474 0.000 1.013 526 A HN 0.416 nan 8.150 nan 0.000 0.493 527 P HA 0.124 nan 4.420 nan 0.000 0.272 527 P C -0.614 176.642 177.300 -0.073 0.000 1.223 527 P CA -0.258 62.649 63.100 -0.321 0.000 0.784 527 P CB 0.534 32.052 31.700 -0.304 0.000 0.923 528 K N 1.050 121.420 120.400 -0.051 0.000 2.295 528 K HA 0.207 4.526 4.320 -0.000 0.000 0.270 528 K C 0.953 177.482 176.600 -0.118 0.000 1.011 528 K CA 0.141 56.373 56.287 -0.092 0.000 0.953 528 K CB 0.337 32.801 32.500 -0.059 0.000 0.956 528 K HN 0.560 nan 8.250 nan 0.000 0.477 529 T N -0.454 113.883 114.554 -0.363 0.000 2.849 529 T HA 0.358 4.708 4.350 -0.000 0.000 0.276 529 T C 0.575 175.162 174.700 -0.188 0.000 0.971 529 T CA -0.777 61.004 62.100 -0.531 0.000 0.949 529 T CB 0.930 69.332 68.868 -0.775 0.000 1.093 529 T HN 0.403 nan 8.240 nan 0.000 0.545 530 R N 0.030 120.460 120.500 -0.117 0.000 2.641 530 R HA 0.234 4.574 4.340 -0.000 0.000 0.269 530 R C 1.726 177.983 176.300 -0.073 0.000 1.074 530 R CA -0.084 55.987 56.100 -0.049 0.000 1.133 530 R CB 0.026 30.318 30.300 -0.012 0.000 1.029 530 R HN 0.762 nan 8.270 nan 0.000 0.488 531 T N 1.755 116.281 114.554 -0.047 0.000 2.685 531 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 531 T C 1.646 176.318 174.700 -0.046 0.000 1.034 531 T CA 2.011 64.084 62.100 -0.046 0.000 1.149 531 T CB -0.137 68.713 68.868 -0.029 0.000 0.860 531 T HN 0.676 nan 8.240 nan 0.000 0.449 532 Q N 0.623 120.401 119.800 -0.037 0.000 2.437 532 Q HA -0.084 4.256 4.340 -0.000 0.000 0.210 532 Q C 0.809 176.786 176.000 -0.039 0.000 0.972 532 Q CA 1.191 56.976 55.803 -0.030 0.000 0.903 532 Q CB -0.031 28.696 28.738 -0.018 0.000 0.967 532 Q HN 0.400 nan 8.270 nan 0.000 0.486 533 D N 0.649 121.011 120.400 -0.063 0.000 2.369 533 D HA 0.149 4.789 4.640 -0.000 0.000 0.211 533 D C 0.037 176.277 176.300 -0.099 0.000 1.077 533 D CA -0.035 53.917 54.000 -0.079 0.000 0.842 533 D CB 0.754 41.488 40.800 -0.109 0.000 0.947 533 D HN 0.028 nan 8.370 nan 0.000 0.509 534 V N 0.608 120.468 119.914 -0.091 0.000 3.133 534 V HA 0.202 4.322 4.120 -0.000 0.000 0.305 534 V C 0.677 176.741 176.094 -0.050 0.000 1.084 534 V CA -0.015 62.235 62.300 -0.083 0.000 1.089 534 V CB 1.694 33.473 31.823 -0.073 0.000 1.073 534 V HN -0.009 nan 8.190 nan 0.000 0.477 535 S N 1.665 117.341 115.700 -0.039 0.000 2.496 535 S HA 0.577 5.047 4.470 -0.000 0.000 0.221 535 S C 0.223 174.810 174.600 -0.021 0.000 1.260 535 S CA 0.433 58.619 58.200 -0.023 0.000 1.181 535 S CB -0.028 63.165 63.200 -0.012 0.000 1.136 535 S HN 1.749 nan 8.310 nan 0.000 0.467 536 G N 4.888 113.675 108.800 -0.021 0.000 2.591 536 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.298 536 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.298 536 G C 0.529 175.417 174.900 -0.019 0.000 1.195 536 G CA 0.642 45.731 45.100 -0.018 0.000 0.989 536 G HN 0.676 nan 8.290 nan 0.000 0.551 537 K N 0.939 121.330 120.400 -0.015 0.000 2.525 537 K HA 0.094 4.414 4.320 -0.000 0.000 0.192 537 K C 1.092 177.683 176.600 -0.015 0.000 1.029 537 K CA 0.447 56.725 56.287 -0.014 0.000 1.029 537 K CB 0.085 32.580 32.500 -0.008 0.000 0.814 537 K HN 0.317 nan 8.250 nan 0.000 0.503 538 R N 1.311 121.802 120.500 -0.015 0.000 2.235 538 R HA 0.055 4.395 4.340 -0.000 0.000 0.338 538 R C 0.462 176.737 176.300 -0.042 0.000 1.087 538 R CA 0.049 56.141 56.100 -0.013 0.000 0.948 538 R CB 0.574 30.878 30.300 0.006 0.000 1.099 538 R HN 0.107 nan 8.270 nan 0.000 0.483 539 T N -2.555 111.963 114.554 -0.059 0.000 3.145 539 T HA 0.127 4.477 4.350 -0.000 0.000 0.281 539 T C 0.300 174.908 174.700 -0.154 0.000 1.003 539 T CA -0.441 61.599 62.100 -0.099 0.000 0.901 539 T CB 0.308 69.132 68.868 -0.074 0.000 1.112 539 T HN 0.368 nan 8.240 nan 0.000 0.535 540 S N 0.341 115.955 115.700 -0.144 0.000 2.599 540 S HA 0.767 5.237 4.470 -0.000 0.000 0.287 540 S C -0.662 173.851 174.600 -0.145 0.000 1.105 540 S CA -0.983 57.108 58.200 -0.181 0.000 0.899 540 S CB 0.747 63.881 63.200 -0.111 0.000 1.100 540 S HN 0.121 nan 8.310 nan 0.000 0.482 541 F N 1.670 121.596 119.950 -0.040 0.000 2.595 541 F HA 0.255 4.782 4.527 -0.000 0.000 0.359 541 F C 1.298 177.193 175.800 0.159 0.000 1.147 541 F CA 0.549 58.586 58.000 0.061 0.000 1.341 541 F CB 0.295 39.350 39.000 0.092 0.000 1.104 541 F HN 0.608 nan 8.300 nan 0.000 0.603 542 E N 2.274 122.699 120.200 0.374 0.000 2.299 542 E HA 0.515 4.865 4.350 -0.000 0.000 0.265 542 E C -1.200 175.558 176.600 0.264 0.000 0.911 542 E CA -0.992 55.602 56.400 0.324 0.000 0.789 542 E CB 2.154 32.046 29.700 0.321 0.000 1.246 542 E HN 0.377 nan 8.360 nan 0.000 0.427 543 L N 2.385 123.775 121.223 0.278 0.000 2.264 543 L HA 0.334 4.674 4.340 -0.000 0.000 0.289 543 L C -0.347 176.646 176.870 0.206 0.000 1.044 543 L CA -0.605 54.357 54.840 0.204 0.000 0.807 543 L CB 0.406 42.594 42.059 0.215 0.000 1.192 543 L HN 0.507 nan 8.230 nan 0.000 0.425 544 H N 3.008 122.046 119.070 -0.054 0.000 2.458 544 H HA 0.363 4.919 4.556 -0.000 0.000 0.330 544 H C -0.978 174.361 175.328 0.018 0.000 1.111 544 H CA -0.428 55.568 56.048 -0.087 0.000 1.245 544 H CB 1.231 30.814 29.762 -0.299 0.000 1.456 544 H HN 0.513 nan 8.280 nan 0.000 0.488 545 E N 3.391 123.224 120.200 -0.611 0.000 2.158 545 E HA 0.163 4.513 4.350 -0.000 0.000 0.271 545 E C -0.562 175.635 176.600 -0.672 0.000 0.911 545 E CA -0.828 55.270 56.400 -0.503 0.000 0.767 545 E CB 2.021 31.530 29.700 -0.319 0.000 1.120 545 E HN 0.603 nan 8.360 nan 0.000 0.405 556 Y N 2.536 122.770 120.300 -0.110 0.000 2.880 556 Y HA 0.631 5.181 4.550 -0.000 0.000 0.329 556 Y C 0.119 175.874 175.900 -0.242 0.000 1.156 556 Y CA -0.907 57.032 58.100 -0.268 0.000 1.348 556 Y CB 0.351 38.493 38.460 -0.530 0.000 1.280 556 Y HN 0.136 nan 8.280 nan 0.000 0.516 557 D N 2.810 123.164 120.400 -0.078 0.000 2.344 557 D HA 0.073 4.713 4.640 -0.000 0.000 0.253 557 D C 0.887 177.161 176.300 -0.044 0.000 1.255 557 D CA 0.203 54.176 54.000 -0.045 0.000 0.894 557 D CB 0.775 41.545 40.800 -0.050 0.000 1.067 557 D HN 0.539 nan 8.370 nan 0.000 0.492 558 M N 1.725 121.322 119.600 -0.005 0.000 2.460 558 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 558 M C 0.710 177.034 176.300 0.041 0.000 1.071 558 M CA 0.785 56.109 55.300 0.041 0.000 1.096 558 M CB 0.191 32.867 32.600 0.126 0.000 1.408 558 M HN 0.299 nan 8.290 nan 0.000 0.463 559 D N -0.053 120.361 120.400 0.025 0.000 2.355 559 D HA -0.018 4.621 4.640 -0.000 0.000 0.218 559 D C 0.692 176.997 176.300 0.008 0.000 1.004 559 D CA 0.774 54.789 54.000 0.025 0.000 0.880 559 D CB -0.088 40.724 40.800 0.021 0.000 0.911 559 D HN 0.314 nan 8.370 nan 0.000 0.528 560 N N -0.337 118.354 118.700 -0.014 0.000 2.204 560 N HA 0.212 4.952 4.740 -0.000 0.000 0.219 560 N C -0.522 174.952 175.510 -0.060 0.000 1.151 560 N CA -0.004 53.021 53.050 -0.041 0.000 0.867 560 N CB 1.052 39.499 38.487 -0.066 0.000 1.043 560 N HN 0.021 nan 8.380 nan 0.000 0.516 561 I N 0.515 121.071 120.570 -0.023 0.000 2.441 561 I HA 0.384 4.554 4.170 -0.000 0.000 0.295 561 I C -0.342 175.782 176.117 0.012 0.000 0.994 561 I CA -0.689 60.603 61.300 -0.013 0.000 1.144 561 I CB 1.767 39.774 38.000 0.012 0.000 1.314 561 I HN -0.011 nan 8.210 nan 0.000 0.445 562 S N 4.527 120.242 115.700 0.025 0.000 2.595 562 S HA 0.682 5.152 4.470 -0.000 0.000 0.281 562 S C -0.926 173.700 174.600 0.042 0.000 1.117 562 S CA -0.831 57.403 58.200 0.058 0.000 0.873 562 S CB 1.985 65.239 63.200 0.089 0.000 1.108 562 S HN 0.220 nan 8.310 nan 0.000 0.477 563 V N 2.246 122.185 119.914 0.042 0.000 2.383 563 V HA 0.664 4.784 4.120 -0.000 0.000 0.275 563 V C 0.167 176.297 176.094 0.061 0.000 1.036 563 V CA -0.324 62.004 62.300 0.047 0.000 0.889 563 V CB 0.565 32.352 31.823 -0.059 0.000 0.985 563 V HN 1.003 nan 8.190 nan 0.000 0.459 564 V N 1.778 121.772 119.914 0.134 0.000 3.040 564 V HA 0.830 4.950 4.120 -0.000 0.000 0.312 564 V C 0.067 176.316 176.094 0.258 0.000 1.115 564 V CA -0.600 61.780 62.300 0.134 0.000 0.998 564 V CB 1.986 33.791 31.823 -0.029 0.000 1.042 564 V HN 0.827 nan 8.190 nan 0.000 0.433 565 T N -0.390 114.280 114.554 0.194 0.000 2.868 565 T HA 0.468 4.818 4.350 -0.000 0.000 0.292 565 T C -1.859 172.883 174.700 0.070 0.000 1.028 565 T CA -1.197 60.931 62.100 0.047 0.000 1.059 565 T CB 1.107 69.964 68.868 -0.018 0.000 0.991 565 T HN 0.584 nan 8.240 nan 0.000 0.531 566 P HA -0.042 nan 4.420 nan 0.000 0.216 566 P C 1.595 178.939 177.300 0.073 0.000 1.153 566 P CA 0.956 64.106 63.100 0.083 0.000 0.848 566 P CB 0.093 31.800 31.700 0.013 0.000 0.787 567 K N -0.039 120.376 120.400 0.024 0.000 2.009 567 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 567 K C 2.325 178.947 176.600 0.037 0.000 1.049 567 K CA 1.503 57.801 56.287 0.018 0.000 0.929 567 K CB -0.229 32.269 32.500 -0.003 0.000 0.714 567 K HN -0.226 nan 8.250 nan 0.000 0.440 568 R N 0.212 120.739 120.500 0.045 0.000 2.115 568 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 568 R C 2.012 178.353 176.300 0.068 0.000 1.111 568 R CA 1.860 57.984 56.100 0.039 0.000 0.976 568 R CB -0.687 29.631 30.300 0.029 0.000 0.870 568 R HN 0.515 nan 8.270 nan 0.000 0.445 569 H N -0.795 118.263 119.070 -0.019 0.000 2.389 569 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 569 H C 1.372 176.720 175.328 0.033 0.000 1.081 569 H CA 1.160 57.196 56.048 -0.020 0.000 1.345 569 H CB 0.291 30.094 29.762 0.068 0.000 1.393 569 H HN 0.115 nan 8.280 nan 0.000 0.520 570 I N 1.323 121.939 120.570 0.078 0.000 2.179 570 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 570 I C 1.814 177.946 176.117 0.026 0.000 1.088 570 I CA 1.186 62.495 61.300 0.015 0.000 1.357 570 I CB -0.993 37.010 38.000 0.004 0.000 1.051 570 I HN 0.340 nan 8.210 nan 0.000 0.409 571 D N 0.938 121.347 120.400 0.016 0.000 2.097 571 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 571 D C 2.375 178.659 176.300 -0.026 0.000 0.989 571 D CA 1.032 55.031 54.000 -0.002 0.000 0.827 571 D CB -0.193 40.604 40.800 -0.005 0.000 0.966 571 D HN 0.288 nan 8.370 nan 0.000 0.456 572 I N 0.749 121.277 120.570 -0.070 0.000 2.118 572 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 572 I C 2.173 178.182 176.117 -0.180 0.000 1.070 572 I CA 1.279 62.472 61.300 -0.177 0.000 1.327 572 I CB -0.279 37.495 38.000 -0.376 0.000 1.034 572 I HN 0.170 nan 8.210 nan 0.000 0.405 573 H N 0.793 119.840 119.070 -0.038 0.000 2.546 573 H HA -0.011 4.545 4.556 -0.000 0.000 0.277 573 H C 1.710 177.024 175.328 -0.023 0.000 1.004 573 H CA 0.783 56.817 56.048 -0.023 0.000 1.231 573 H CB -0.049 29.677 29.762 -0.060 0.000 1.382 573 H HN 0.493 nan 8.280 nan 0.000 0.580 574 R N -0.188 120.352 120.500 0.065 0.000 2.427 574 R HA 0.198 4.538 4.340 -0.000 0.000 0.262 574 R C 0.490 176.800 176.300 0.018 0.000 0.943 574 R CA 0.471 56.593 56.100 0.036 0.000 1.081 574 R CB 0.230 30.543 30.300 0.021 0.000 1.166 574 R HN 0.093 nan 8.270 nan 0.000 0.534 575 G N 1.748 110.554 108.800 0.009 0.000 2.368 575 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.290 575 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.290 575 G C -0.710 174.188 174.900 -0.005 0.000 1.098 575 G CA 0.039 45.140 45.100 0.001 0.000 1.073 575 G HN 0.307 nan 8.290 nan 0.000 0.511 576 K N 0.000 120.392 120.400 -0.013 0.000 2.780 576 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 576 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 576 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543