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 3gjn_1_C DATA FIRST_RESID 450 DATA SEQUENCE PGKATGKGKP VNNKWLNNAG KDLGSPVPDR IANKLRDKEF KSFDDFRKKF DATA SEQUENCE WEEVSKDPEL SKQFSRNNND RMKVGKAPKT RTQDVSGKRT SFELHAEKXX 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 0.000 177.350 177.300 0.084 0.000 1.155 450 P CA 0.000 63.140 63.100 0.067 0.000 0.800 450 P CB 0.000 31.716 31.700 0.027 0.000 0.726 451 G N 1.223 110.115 108.800 0.154 0.000 2.661 451 G HA2 0.412 4.371 3.960 -0.002 0.000 0.272 451 G HA3 0.412 4.371 3.960 -0.002 0.000 0.272 451 G C -0.249 174.782 174.900 0.218 0.000 1.296 451 G CA 0.149 45.304 45.100 0.091 0.000 0.998 451 G HN 0.366 nan 8.290 nan 0.000 0.553 452 K N -1.614 118.836 120.400 0.083 0.000 2.597 452 K HA 0.577 4.896 4.320 -0.002 0.000 0.282 452 K C -1.209 175.482 176.600 0.151 0.000 0.975 452 K CA -0.587 55.858 56.287 0.264 0.000 0.867 452 K CB 2.304 34.850 32.500 0.076 0.000 1.465 452 K HN 0.782 nan 8.250 nan 0.000 0.417 453 A N 0.926 123.945 122.820 0.332 0.000 2.356 453 A HA 0.714 5.032 4.320 -0.002 0.000 0.310 453 A C -0.422 177.251 177.584 0.149 0.000 1.075 453 A CA -0.490 51.669 52.037 0.204 0.000 0.746 453 A CB 1.247 20.461 19.000 0.356 0.000 1.221 453 A HN 0.669 nan 8.150 nan 0.000 0.443 454 T N -0.944 113.645 114.554 0.059 0.000 2.916 454 T HA 0.943 5.292 4.350 -0.002 0.000 0.292 454 T C 0.036 174.766 174.700 0.049 0.000 1.064 454 T CA -0.250 61.880 62.100 0.051 0.000 1.011 454 T CB 1.667 70.542 68.868 0.012 0.000 1.152 454 T HN 2.602 nan 8.240 nan 0.000 0.510 455 G N 0.729 109.557 108.800 0.047 0.000 2.375 455 G HA2 0.099 4.058 3.960 -0.002 0.000 0.663 455 G HA3 0.099 4.058 3.960 -0.002 0.000 0.663 455 G C -0.221 174.706 174.900 0.046 0.000 1.391 455 G CA -0.338 44.786 45.100 0.040 0.000 0.949 455 G HN 0.808 nan 8.290 nan 0.000 0.646 456 K N 0.088 120.509 120.400 0.036 0.000 2.305 456 K HA 0.375 4.694 4.320 -0.002 0.000 0.199 456 K C 1.898 178.519 176.600 0.035 0.000 1.047 456 K CA 1.366 57.672 56.287 0.031 0.000 0.976 456 K CB -0.212 32.301 32.500 0.022 0.000 0.765 456 K HN 1.924 nan 8.250 nan 0.000 0.474 457 G N 1.508 110.335 108.800 0.046 0.000 2.633 457 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.263 457 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.263 457 G C -0.664 174.256 174.900 0.034 0.000 1.310 457 G CA -0.054 45.076 45.100 0.050 0.000 0.914 457 G HN 0.228 nan 8.290 nan 0.000 0.569 458 K N 0.115 120.533 120.400 0.029 0.000 2.480 458 K HA 0.585 4.904 4.320 -0.002 0.000 0.258 458 K C -2.894 173.703 176.600 -0.005 0.000 0.990 458 K CA -1.678 54.624 56.287 0.024 0.000 0.857 458 K CB 2.717 35.247 32.500 0.051 0.000 1.384 458 K HN 0.360 nan 8.250 nan 0.000 0.446 459 P HA 0.228 nan 4.420 nan 0.000 0.284 459 P C -1.140 176.155 177.300 -0.008 0.000 1.258 459 P CA -0.711 62.374 63.100 -0.025 0.000 0.824 459 P CB 1.066 32.758 31.700 -0.013 0.000 1.038 460 V N -0.453 119.438 119.914 -0.037 0.000 2.962 460 V HA 0.602 4.721 4.120 -0.002 0.000 0.313 460 V C -0.276 175.834 176.094 0.027 0.000 1.099 460 V CA -1.037 61.271 62.300 0.013 0.000 0.971 460 V CB 1.809 33.573 31.823 -0.098 0.000 1.028 460 V HN 0.689 nan 8.190 nan 0.000 0.430 461 N N 2.390 121.142 118.700 0.087 0.000 2.366 461 N HA 0.152 4.890 4.740 -0.002 0.000 0.277 461 N C 0.328 175.883 175.510 0.075 0.000 1.275 461 N CA -0.129 52.960 53.050 0.064 0.000 0.964 461 N CB 0.635 39.158 38.487 0.061 0.000 1.167 461 N HN 0.926 nan 8.380 nan 0.000 0.568 462 N N -0.894 117.835 118.700 0.049 0.000 2.362 462 N HA -0.002 4.737 4.740 -0.002 0.000 0.204 462 N C -0.418 175.118 175.510 0.043 0.000 1.166 462 N CA -0.001 53.076 53.050 0.044 0.000 0.831 462 N CB 0.083 38.583 38.487 0.022 0.000 1.008 462 N HN 0.457 nan 8.380 nan 0.000 0.472 463 K N 0.217 120.653 120.400 0.060 0.000 3.202 463 K HA 0.055 4.374 4.320 -0.002 0.000 0.206 463 K C 0.060 176.712 176.600 0.087 0.000 1.142 463 K CA -0.709 55.598 56.287 0.034 0.000 0.979 463 K CB -0.046 32.456 32.500 0.003 0.000 0.863 463 K HN 0.108 nan 8.250 nan 0.000 0.479 464 W N 1.216 122.476 121.300 -0.066 0.000 2.286 464 W HA -0.333 4.327 4.660 -0.001 0.000 0.341 464 W C 0.583 177.070 176.519 -0.053 0.000 1.359 464 W CA 1.932 59.253 57.345 -0.040 0.000 1.269 464 W CB -0.420 29.032 29.460 -0.014 0.000 1.123 464 W HN 0.230 nan 8.180 nan 0.000 0.467 465 L N 0.966 121.948 121.223 -0.402 0.000 2.610 465 L HA -0.039 4.300 4.340 -0.002 0.000 0.232 465 L C 1.872 178.578 176.870 -0.273 0.000 1.149 465 L CA 0.540 55.001 54.840 -0.631 0.000 0.872 465 L CB -1.084 40.400 42.059 -0.957 0.000 0.992 465 L HN 0.230 nan 8.230 nan 0.000 0.447 466 N N 0.622 119.240 118.700 -0.136 0.000 2.289 466 N HA -0.181 4.557 4.740 -0.002 0.000 0.184 466 N C 1.216 176.709 175.510 -0.029 0.000 1.016 466 N CA 0.780 53.800 53.050 -0.050 0.000 0.872 466 N CB -0.005 38.467 38.487 -0.024 0.000 0.973 466 N HN 0.346 nan 8.380 nan 0.000 0.433 467 N N 0.458 119.128 118.700 -0.049 0.000 2.515 467 N HA 0.051 4.790 4.740 -0.002 0.000 0.185 467 N C 1.077 176.579 175.510 -0.013 0.000 1.109 467 N CA 0.117 53.157 53.050 -0.017 0.000 0.903 467 N CB 0.105 38.592 38.487 0.000 0.000 0.969 467 N HN 0.167 nan 8.380 nan 0.000 0.450 468 A N -0.672 122.134 122.820 -0.024 0.000 2.235 468 A HA 0.237 4.556 4.320 -0.002 0.000 0.208 468 A C 1.720 179.356 177.584 0.085 0.000 1.172 468 A CA 0.848 52.898 52.037 0.023 0.000 0.786 468 A CB -0.301 18.722 19.000 0.039 0.000 0.804 468 A HN 0.287 nan 8.150 nan 0.000 0.479 469 G N -0.308 108.528 108.800 0.060 0.000 3.324 469 G HA2 0.370 4.329 3.960 -0.002 0.000 0.251 469 G HA3 0.370 4.329 3.960 -0.002 0.000 0.251 469 G C 0.260 175.176 174.900 0.027 0.000 1.072 469 G CA -0.130 44.999 45.100 0.049 0.000 0.787 469 G HN 0.588 nan 8.290 nan 0.000 0.537 470 K N 0.235 120.648 120.400 0.022 0.000 2.400 470 K HA 0.617 4.935 4.320 -0.002 0.000 0.246 470 K C -0.306 176.299 176.600 0.008 0.000 0.995 470 K CA -0.855 55.440 56.287 0.013 0.000 0.840 470 K CB 1.806 34.314 32.500 0.013 0.000 1.293 470 K HN -0.126 nan 8.250 nan 0.000 0.445 471 D N 0.102 120.503 120.400 0.002 0.000 3.630 471 D HA -0.302 4.337 4.640 -0.002 0.000 0.154 471 D C 0.808 177.101 176.300 -0.013 0.000 0.923 471 D CA 1.805 55.804 54.000 -0.002 0.000 0.967 471 D CB -0.530 40.277 40.800 0.012 0.000 0.459 471 D HN 0.572 nan 8.370 nan 0.000 0.425 472 L N 1.241 122.470 121.223 0.010 0.000 2.592 472 L HA 0.351 4.690 4.340 -0.002 0.000 0.227 472 L C 1.741 178.637 176.870 0.043 0.000 1.127 472 L CA 0.583 55.436 54.840 0.022 0.000 0.884 472 L CB -0.352 41.752 42.059 0.074 0.000 1.065 472 L HN 0.733 nan 8.230 nan 0.000 0.457 473 G N -0.076 108.744 108.800 0.033 0.000 2.545 473 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.240 473 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.240 473 G C -0.231 174.693 174.900 0.041 0.000 1.172 473 G CA -0.263 44.856 45.100 0.031 0.000 0.949 473 G HN 0.145 nan 8.290 nan 0.000 0.574 474 S N 3.873 119.591 115.700 0.030 0.000 2.437 474 S HA 0.696 5.165 4.470 -0.002 0.000 0.305 474 S C -2.108 172.646 174.600 0.255 0.000 1.109 474 S CA -0.546 57.694 58.200 0.068 0.000 1.099 474 S CB 2.327 65.369 63.200 -0.263 0.000 1.004 474 S HN 0.676 nan 8.310 nan 0.000 0.475 475 P HA 0.103 nan 4.420 nan 0.000 0.271 475 P C -0.473 177.056 177.300 0.382 0.000 1.244 475 P CA -0.391 62.878 63.100 0.282 0.000 0.793 475 P CB 0.405 32.224 31.700 0.198 0.000 0.984 476 V N 3.076 123.134 119.914 0.241 0.000 2.585 476 V HA 0.063 4.182 4.120 -0.002 0.000 0.296 476 V C -1.821 174.330 176.094 0.095 0.000 1.035 476 V CA -1.017 61.432 62.300 0.250 0.000 1.084 476 V CB -0.179 31.759 31.823 0.191 0.000 0.953 476 V HN 0.575 nan 8.190 nan 0.000 0.483 477 P HA 0.077 nan 4.420 nan 0.000 0.268 477 P C 0.117 177.345 177.300 -0.119 0.000 1.205 477 P CA -0.184 62.762 63.100 -0.256 0.000 0.771 477 P CB 0.469 31.838 31.700 -0.553 0.000 0.858 478 D N 3.242 123.589 120.400 -0.088 0.000 2.178 478 D HA -0.184 4.455 4.640 -0.002 0.000 0.201 478 D C 1.378 177.646 176.300 -0.054 0.000 0.980 478 D CA 1.494 55.467 54.000 -0.045 0.000 0.842 478 D CB -0.579 40.204 40.800 -0.028 0.000 0.948 478 D HN 0.335 nan 8.370 nan 0.000 0.472 479 R N -0.033 120.411 120.500 -0.093 0.000 2.096 479 R HA -0.032 4.307 4.340 -0.002 0.000 0.235 479 R C 2.058 178.305 176.300 -0.089 0.000 1.127 479 R CA 0.957 57.004 56.100 -0.088 0.000 0.968 479 R CB -0.224 30.012 30.300 -0.107 0.000 0.861 479 R HN 0.248 nan 8.270 nan 0.000 0.440 480 I N 0.802 121.294 120.570 -0.129 0.000 2.286 480 I HA -0.101 4.068 4.170 -0.002 0.000 0.245 480 I C 2.565 178.673 176.117 -0.014 0.000 1.104 480 I CA 0.927 62.148 61.300 -0.130 0.000 1.397 480 I CB -1.676 36.164 38.000 -0.266 0.000 1.072 480 I HN 0.080 nan 8.210 nan 0.000 0.417 481 A N 2.084 124.919 122.820 0.026 0.000 1.863 481 A HA -0.317 4.002 4.320 -0.002 0.000 0.218 481 A C 2.149 179.774 177.584 0.068 0.000 1.233 481 A CA 2.558 54.642 52.037 0.077 0.000 0.655 481 A CB -1.165 17.869 19.000 0.058 0.000 0.839 481 A HN 0.441 nan 8.150 nan 0.000 0.454 482 N N 0.049 118.767 118.700 0.031 0.000 2.112 482 N HA -0.210 4.528 4.740 -0.002 0.000 0.200 482 N C 1.475 177.006 175.510 0.035 0.000 1.011 482 N CA 1.947 55.011 53.050 0.024 0.000 0.891 482 N CB -0.388 38.098 38.487 -0.001 0.000 1.060 482 N HN 0.423 nan 8.380 nan 0.000 0.478 483 K N 0.521 120.934 120.400 0.022 0.000 2.217 483 K HA 0.090 4.409 4.320 -0.002 0.000 0.202 483 K C 2.098 178.747 176.600 0.082 0.000 1.051 483 K CA 0.321 56.623 56.287 0.026 0.000 0.952 483 K CB -0.177 32.316 32.500 -0.013 0.000 0.736 483 K HN 0.311 nan 8.250 nan 0.000 0.453 484 L N 0.518 121.828 121.223 0.145 0.000 2.357 484 L HA 0.053 4.392 4.340 -0.002 0.000 0.211 484 L C 2.126 179.231 176.870 0.392 0.000 1.075 484 L CA 0.279 55.299 54.840 0.300 0.000 0.830 484 L CB -0.027 42.224 42.059 0.320 0.000 0.996 484 L HN 0.130 nan 8.230 nan 0.000 0.467 485 R N -1.127 119.527 120.500 0.256 0.000 2.339 485 R HA -0.064 4.275 4.340 -0.002 0.000 0.199 485 R C 0.157 176.533 176.300 0.126 0.000 1.018 485 R CA 0.721 56.949 56.100 0.212 0.000 1.036 485 R CB -0.315 30.071 30.300 0.144 0.000 0.899 485 R HN 0.134 nan 8.270 nan 0.000 0.473 486 D N 0.775 121.231 120.400 0.093 0.000 2.395 486 D HA 0.099 4.738 4.640 -0.002 0.000 0.226 486 D C 0.422 176.715 176.300 -0.013 0.000 1.146 486 D CA 0.219 54.239 54.000 0.033 0.000 0.830 486 D CB 0.662 41.473 40.800 0.019 0.000 0.958 486 D HN 0.347 nan 8.370 nan 0.000 0.501 487 K N 0.021 120.398 120.400 -0.038 0.000 2.403 487 K HA 0.095 4.414 4.320 -0.002 0.000 0.199 487 K C -0.217 176.034 176.600 -0.582 0.000 1.199 487 K CA -0.060 56.063 56.287 -0.274 0.000 0.924 487 K CB 1.494 33.834 32.500 -0.267 0.000 1.137 487 K HN -0.053 nan 8.250 nan 0.000 0.510 488 E N 0.004 119.818 120.200 -0.643 0.000 7.524 488 E HA -0.159 4.190 4.350 -0.002 0.000 0.404 488 E C -1.264 174.767 176.600 -0.948 0.000 0.526 488 E CA 0.669 56.741 56.400 -0.546 0.000 0.977 488 E CB -0.626 28.909 29.700 -0.274 0.000 0.947 488 E HN 0.061 nan 8.360 nan 0.000 0.263 489 F N 1.314 121.379 119.950 0.191 0.000 2.640 489 F HA 0.448 4.975 4.527 -0.001 0.000 0.324 489 F C 1.398 177.325 175.800 0.212 0.000 1.077 489 F CA -0.834 57.313 58.000 0.245 0.000 0.965 489 F CB 1.193 40.447 39.000 0.423 0.000 1.351 489 F HN 0.178 nan 8.300 nan 0.000 0.487 490 K N -0.203 120.430 120.400 0.388 0.000 2.425 490 K HA 0.324 4.643 4.320 -0.002 0.000 0.201 490 K C -0.547 176.198 176.600 0.242 0.000 1.128 490 K CA 0.236 56.666 56.287 0.239 0.000 1.000 490 K CB 0.982 33.578 32.500 0.160 0.000 0.961 490 K HN 0.644 nan 8.250 nan 0.000 0.555 491 S N -1.214 114.662 115.700 0.293 0.000 2.636 491 S HA 0.203 4.672 4.470 -0.002 0.000 0.266 491 S C -0.184 174.548 174.600 0.220 0.000 1.147 491 S CA -0.884 57.473 58.200 0.262 0.000 0.815 491 S CB 0.161 63.470 63.200 0.182 0.000 1.119 491 S HN 0.034 nan 8.310 nan 0.000 0.470 492 F N 1.417 121.355 119.950 -0.019 0.000 2.546 492 F HA 0.049 4.575 4.527 -0.001 0.000 0.298 492 F C 1.728 177.493 175.800 -0.058 0.000 1.120 492 F CA 1.516 59.358 58.000 -0.263 0.000 1.456 492 F CB -0.111 38.762 39.000 -0.212 0.000 1.088 492 F HN 0.802 nan 8.300 nan 0.000 0.572 493 D N -0.284 120.139 120.400 0.038 0.000 2.162 493 D HA -0.169 4.470 4.640 -0.002 0.000 0.205 493 D C 1.561 177.851 176.300 -0.016 0.000 0.964 493 D CA 1.205 55.205 54.000 0.001 0.000 0.847 493 D CB -0.012 40.833 40.800 0.074 0.000 0.988 493 D HN 0.347 nan 8.370 nan 0.000 0.480 494 D N -0.400 120.038 120.400 0.063 0.000 2.144 494 D HA -0.175 4.463 4.640 -0.002 0.000 0.200 494 D C 1.970 178.350 176.300 0.133 0.000 0.978 494 D CA 0.501 54.576 54.000 0.125 0.000 0.833 494 D CB -0.339 40.584 40.800 0.206 0.000 0.961 494 D HN 0.100 nan 8.370 nan 0.000 0.470 495 F N 1.269 121.112 119.950 -0.177 0.000 2.120 495 F HA -0.170 4.356 4.527 -0.002 0.000 0.300 495 F C 2.271 177.810 175.800 -0.435 0.000 1.095 495 F CA 1.487 59.151 58.000 -0.559 0.000 1.249 495 F CB -0.242 38.048 39.000 -1.184 0.000 0.995 495 F HN -0.124 nan 8.300 nan 0.000 0.480 496 R N 1.159 121.350 120.500 -0.514 0.000 2.062 496 R HA -0.121 4.218 4.340 -0.002 0.000 0.229 496 R C 2.169 178.386 176.300 -0.139 0.000 1.128 496 R CA 1.575 57.396 56.100 -0.465 0.000 0.960 496 R CB -0.440 29.675 30.300 -0.308 0.000 0.855 496 R HN 0.319 nan 8.270 nan 0.000 0.432 497 K N 0.779 121.171 120.400 -0.014 0.000 1.998 497 K HA -0.217 4.102 4.320 -0.002 0.000 0.228 497 K C 1.998 178.608 176.600 0.017 0.000 1.053 497 K CA 2.230 58.557 56.287 0.066 0.000 0.988 497 K CB -0.318 32.217 32.500 0.057 0.000 0.735 497 K HN 0.171 nan 8.250 nan 0.000 0.448 498 K N 0.321 120.706 120.400 -0.024 0.000 2.211 498 K HA -0.175 4.143 4.320 -0.002 0.000 0.204 498 K C 2.100 178.609 176.600 -0.152 0.000 1.047 498 K CA 1.246 57.524 56.287 -0.016 0.000 0.935 498 K CB -0.384 32.209 32.500 0.154 0.000 0.728 498 K HN 0.245 nan 8.250 nan 0.000 0.452 499 F N 0.038 119.670 119.950 -0.531 0.000 2.186 499 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 499 F C 1.786 177.264 175.800 -0.537 0.000 1.090 499 F CA 1.146 58.720 58.000 -0.711 0.000 1.307 499 F CB -0.196 38.079 39.000 -1.209 0.000 1.019 499 F HN -0.016 nan 8.300 nan 0.000 0.489 500 W N 0.882 122.040 121.300 -0.237 0.000 2.444 500 W HA -0.008 4.651 4.660 -0.002 0.000 0.308 500 W C 2.462 178.820 176.519 -0.269 0.000 1.183 500 W CA 1.010 58.189 57.345 -0.277 0.000 1.340 500 W CB -0.723 28.669 29.460 -0.113 0.000 1.138 500 W HN -0.073 nan 8.180 nan 0.000 0.510 501 E N 0.433 120.657 120.200 0.040 0.000 2.113 501 E HA -0.301 4.048 4.350 -0.002 0.000 0.210 501 E C 1.949 178.495 176.600 -0.091 0.000 1.040 501 E CA 2.015 58.402 56.400 -0.022 0.000 0.847 501 E CB -0.170 29.524 29.700 -0.010 0.000 0.755 501 E HN 0.187 nan 8.360 nan 0.000 0.459 502 E N -0.151 119.946 120.200 -0.172 0.000 2.152 502 E HA -0.098 4.251 4.350 -0.002 0.000 0.192 502 E C 2.211 178.669 176.600 -0.237 0.000 0.983 502 E CA 0.440 56.724 56.400 -0.193 0.000 0.818 502 E CB -0.021 29.549 29.700 -0.216 0.000 0.758 502 E HN 0.153 nan 8.360 nan 0.000 0.467 503 V N 1.784 121.501 119.914 -0.329 0.000 2.490 503 V HA -0.216 3.903 4.120 -0.002 0.000 0.250 503 V C 2.453 178.468 176.094 -0.133 0.000 1.061 503 V CA 1.998 64.118 62.300 -0.299 0.000 1.064 503 V CB -0.541 31.103 31.823 -0.298 0.000 0.670 503 V HN 0.316 nan 8.190 nan 0.000 0.461 504 S N -0.282 115.355 115.700 -0.104 0.000 2.496 504 S HA -0.034 4.435 4.470 -0.002 0.000 0.224 504 S C 1.620 176.195 174.600 -0.043 0.000 0.996 504 S CA 0.317 58.478 58.200 -0.064 0.000 0.927 504 S CB -0.245 62.915 63.200 -0.067 0.000 0.774 504 S HN 0.666 nan 8.310 nan 0.000 0.524 505 K N 1.204 121.567 120.400 -0.062 0.000 2.444 505 K HA 0.116 4.435 4.320 -0.002 0.000 0.193 505 K C -0.030 176.539 176.600 -0.050 0.000 1.024 505 K CA 0.281 56.539 56.287 -0.049 0.000 1.077 505 K CB -0.118 32.351 32.500 -0.052 0.000 0.833 505 K HN 0.376 nan 8.250 nan 0.000 0.517 506 D N 1.963 122.325 120.400 -0.063 0.000 2.373 506 D HA 0.088 4.726 4.640 -0.002 0.000 0.227 506 D C -1.634 174.645 176.300 -0.036 0.000 1.091 506 D CA -2.607 51.353 54.000 -0.067 0.000 0.840 506 D CB 1.629 42.358 40.800 -0.118 0.000 1.060 506 D HN -0.201 nan 8.370 nan 0.000 0.502 507 P HA -0.245 nan 4.420 nan 0.000 0.222 507 P C 0.672 177.972 177.300 -0.001 0.000 1.155 507 P CA 1.358 64.452 63.100 -0.009 0.000 0.890 507 P CB 0.505 32.196 31.700 -0.015 0.000 0.790 508 E N -1.517 118.671 120.200 -0.020 0.000 2.400 508 E HA 0.117 4.466 4.350 -0.002 0.000 0.195 508 E C 2.144 178.741 176.600 -0.005 0.000 1.012 508 E CA 0.289 56.678 56.400 -0.019 0.000 0.875 508 E CB -0.317 29.357 29.700 -0.044 0.000 0.859 508 E HN 0.348 nan 8.360 nan 0.000 0.498 509 L N 0.105 121.326 121.223 -0.003 0.000 2.362 509 L HA 0.019 4.358 4.340 -0.002 0.000 0.204 509 L C 2.287 179.303 176.870 0.244 0.000 1.060 509 L CA 0.839 55.726 54.840 0.079 0.000 0.827 509 L CB -0.228 41.788 42.059 -0.071 0.000 1.027 509 L HN 0.016 nan 8.230 nan 0.000 0.474 510 S N 1.042 116.832 115.700 0.151 0.000 2.383 510 S HA -0.221 4.248 4.470 -0.002 0.000 0.227 510 S C 1.921 176.638 174.600 0.195 0.000 1.026 510 S CA 1.207 59.519 58.200 0.187 0.000 0.981 510 S CB -0.509 62.737 63.200 0.077 0.000 0.818 510 S HN 0.485 nan 8.310 nan 0.000 0.472 511 K N 1.498 121.969 120.400 0.119 0.000 2.293 511 K HA -0.188 4.131 4.320 -0.002 0.000 0.204 511 K C 1.816 178.468 176.600 0.087 0.000 1.045 511 K CA 1.775 58.114 56.287 0.087 0.000 0.933 511 K CB -0.506 32.023 32.500 0.048 0.000 0.736 511 K HN 0.543 nan 8.250 nan 0.000 0.463 512 Q N -0.259 119.608 119.800 0.113 0.000 2.360 512 Q HA 0.169 4.508 4.340 -0.002 0.000 0.202 512 Q C -0.600 175.245 176.000 -0.257 0.000 0.915 512 Q CA -0.002 55.759 55.803 -0.070 0.000 0.943 512 Q CB 0.189 28.849 28.738 -0.131 0.000 1.064 512 Q HN 0.220 nan 8.270 nan 0.000 0.511 513 F N 0.553 120.538 119.950 0.059 0.000 2.546 513 F HA 0.238 4.764 4.527 -0.002 0.000 0.320 513 F C 0.723 176.541 175.800 0.031 0.000 1.076 513 F CA -1.209 56.820 58.000 0.048 0.000 0.928 513 F CB 1.459 40.490 39.000 0.053 0.000 1.189 513 F HN -0.148 nan 8.300 nan 0.000 0.465 514 S N 1.390 117.208 115.700 0.196 0.000 2.587 514 S HA 0.085 4.554 4.470 -0.002 0.000 0.260 514 S C 1.285 175.956 174.600 0.118 0.000 1.353 514 S CA -0.328 57.945 58.200 0.121 0.000 0.995 514 S CB 0.813 64.069 63.200 0.092 0.000 0.912 514 S HN 0.816 nan 8.310 nan 0.000 0.568 515 R N 1.405 121.948 120.500 0.071 0.000 2.148 515 R HA -0.004 4.335 4.340 -0.002 0.000 0.227 515 R C 1.423 177.742 176.300 0.032 0.000 1.103 515 R CA 2.084 58.213 56.100 0.048 0.000 0.983 515 R CB -1.159 29.160 30.300 0.032 0.000 0.874 515 R HN 0.797 nan 8.270 nan 0.000 0.451 516 N N -0.049 118.671 118.700 0.033 0.000 2.300 516 N HA -0.026 4.713 4.740 -0.002 0.000 0.179 516 N C 1.037 176.551 175.510 0.006 0.000 1.016 516 N CA 0.784 53.843 53.050 0.015 0.000 0.876 516 N CB -0.037 38.458 38.487 0.014 0.000 0.979 516 N HN 0.261 nan 8.380 nan 0.000 0.432 517 N N 1.180 119.902 118.700 0.036 0.000 2.142 517 N HA -0.077 4.662 4.740 -0.002 0.000 0.186 517 N C 1.008 176.476 175.510 -0.070 0.000 1.023 517 N CA 1.048 54.099 53.050 0.003 0.000 0.852 517 N CB -0.428 38.130 38.487 0.118 0.000 0.998 517 N HN 0.332 nan 8.380 nan 0.000 0.424 518 N N 0.499 119.189 118.700 -0.015 0.000 2.272 518 N HA -0.156 4.583 4.740 -0.002 0.000 0.185 518 N C 1.119 176.601 175.510 -0.047 0.000 1.014 518 N CA 0.962 53.984 53.050 -0.047 0.000 0.870 518 N CB -0.115 38.375 38.487 0.004 0.000 0.975 518 N HN 0.289 nan 8.380 nan 0.000 0.433 519 D N 0.688 121.069 120.400 -0.030 0.000 2.144 519 D HA -0.058 4.581 4.640 -0.002 0.000 0.200 519 D C 1.870 178.144 176.300 -0.043 0.000 0.978 519 D CA 1.025 55.009 54.000 -0.026 0.000 0.833 519 D CB 0.259 41.049 40.800 -0.016 0.000 0.961 519 D HN 0.182 nan 8.370 nan 0.000 0.470 520 R N -0.546 119.913 120.500 -0.068 0.000 2.055 520 R HA 0.013 4.351 4.340 -0.002 0.000 0.228 520 R C 2.587 178.830 176.300 -0.095 0.000 1.143 520 R CA 1.217 57.263 56.100 -0.089 0.000 0.945 520 R CB -0.335 29.889 30.300 -0.126 0.000 0.841 520 R HN 0.284 nan 8.270 nan 0.000 0.429 521 M N 0.879 120.397 119.600 -0.136 0.000 2.088 521 M HA -0.249 4.230 4.480 -0.002 0.000 0.256 521 M C 2.208 178.500 176.300 -0.013 0.000 1.071 521 M CA 1.697 56.953 55.300 -0.073 0.000 1.097 521 M CB -0.516 32.008 32.600 -0.127 0.000 1.315 521 M HN -0.074 nan 8.290 nan 0.000 0.406 522 K N 0.480 120.861 120.400 -0.032 0.000 2.137 522 K HA -0.209 4.110 4.320 -0.002 0.000 0.216 522 K C 1.355 177.953 176.600 -0.004 0.000 1.052 522 K CA 2.067 58.343 56.287 -0.018 0.000 0.939 522 K CB -0.561 31.927 32.500 -0.020 0.000 0.724 522 K HN 0.505 nan 8.250 nan 0.000 0.465 523 V N -4.483 115.429 119.914 -0.005 0.000 3.121 523 V HA 0.513 4.632 4.120 -0.002 0.000 0.344 523 V C 0.782 176.888 176.094 0.019 0.000 1.390 523 V CA 0.349 62.652 62.300 0.005 0.000 1.177 523 V CB 0.138 31.960 31.823 -0.002 0.000 1.163 523 V HN 0.422 nan 8.190 nan 0.000 0.484 524 G N 0.690 109.513 108.800 0.039 0.000 2.213 524 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.236 524 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.236 524 G C 0.242 175.197 174.900 0.092 0.000 0.991 524 G CA 0.228 45.379 45.100 0.085 0.000 0.629 524 G HN 0.636 nan 8.290 nan 0.000 0.517 525 K N 0.710 121.106 120.400 -0.007 0.000 2.090 525 K HA 0.727 5.046 4.320 -0.002 0.000 0.250 525 K C 0.506 176.910 176.600 -0.327 0.000 1.004 525 K CA 0.026 56.259 56.287 -0.090 0.000 0.919 525 K CB 1.361 33.808 32.500 -0.088 0.000 1.045 525 K HN 0.499 nan 8.250 nan 0.000 0.471 526 A N 2.708 125.244 122.820 -0.473 0.000 2.310 526 A HA 0.385 4.704 4.320 -0.002 0.000 0.299 526 A C -2.264 174.870 177.584 -0.750 0.000 1.147 526 A CA -1.711 49.682 52.037 -1.074 0.000 0.818 526 A CB -0.053 18.614 19.000 -0.556 0.000 1.096 526 A HN 0.437 nan 8.150 nan 0.000 0.495 527 P HA 0.106 nan 4.420 nan 0.000 0.268 527 P C -0.628 176.613 177.300 -0.099 0.000 1.205 527 P CA -0.139 62.744 63.100 -0.361 0.000 0.771 527 P CB 0.456 32.022 31.700 -0.223 0.000 0.858 528 K N 1.640 122.001 120.400 -0.065 0.000 2.412 528 K HA 0.166 4.485 4.320 -0.002 0.000 0.281 528 K C 0.800 177.356 176.600 -0.074 0.000 1.027 528 K CA 0.184 56.421 56.287 -0.083 0.000 0.989 528 K CB -0.172 32.293 32.500 -0.057 0.000 0.935 528 K HN 0.521 nan 8.250 nan 0.000 0.475 529 T N 1.201 115.559 114.554 -0.327 0.000 2.849 529 T HA 0.282 4.631 4.350 -0.002 0.000 0.284 529 T C 0.270 174.865 174.700 -0.176 0.000 1.004 529 T CA -0.770 61.045 62.100 -0.475 0.000 1.021 529 T CB 0.591 68.982 68.868 -0.795 0.000 1.013 529 T HN 0.497 nan 8.240 nan 0.000 0.527 530 R N 0.729 121.170 120.500 -0.099 0.000 2.678 530 R HA 0.038 4.377 4.340 -0.002 0.000 0.264 530 R C 1.969 178.218 176.300 -0.084 0.000 0.995 530 R CA 0.557 56.624 56.100 -0.055 0.000 1.098 530 R CB 0.054 30.340 30.300 -0.024 0.000 0.949 530 R HN 0.971 nan 8.270 nan 0.000 0.422 531 T N 1.259 115.778 114.554 -0.058 0.000 2.803 531 T HA -0.208 4.141 4.350 -0.002 0.000 0.269 531 T C 1.534 176.201 174.700 -0.055 0.000 1.052 531 T CA 1.832 63.897 62.100 -0.058 0.000 1.136 531 T CB 0.032 68.874 68.868 -0.042 0.000 0.864 531 T HN 0.698 nan 8.240 nan 0.000 0.467 532 Q N 0.582 120.355 119.800 -0.045 0.000 2.242 532 Q HA -0.155 4.184 4.340 -0.002 0.000 0.211 532 Q C 1.410 177.379 176.000 -0.051 0.000 0.992 532 Q CA 1.938 57.718 55.803 -0.039 0.000 0.889 532 Q CB -0.296 28.425 28.738 -0.028 0.000 0.913 532 Q HN 0.514 nan 8.270 nan 0.000 0.422 533 D N 0.100 120.453 120.400 -0.079 0.000 2.363 533 D HA 0.148 4.787 4.640 -0.002 0.000 0.214 533 D C -0.179 176.051 176.300 -0.116 0.000 1.093 533 D CA -0.019 53.923 54.000 -0.096 0.000 0.837 533 D CB 0.588 41.300 40.800 -0.147 0.000 0.948 533 D HN 0.008 nan 8.370 nan 0.000 0.507 534 V N 0.557 120.410 119.914 -0.102 0.000 2.881 534 V HA 0.204 4.323 4.120 -0.002 0.000 0.303 534 V C 0.441 176.501 176.094 -0.058 0.000 1.070 534 V CA 0.178 62.423 62.300 -0.093 0.000 1.074 534 V CB 1.708 33.482 31.823 -0.082 0.000 1.012 534 V HN -0.024 nan 8.190 nan 0.000 0.482 535 S N 2.412 118.084 115.700 -0.046 0.000 2.776 535 S HA 0.622 5.091 4.470 -0.002 0.000 0.284 535 S C 0.123 174.709 174.600 -0.024 0.000 1.160 535 S CA 0.363 58.546 58.200 -0.028 0.000 1.051 535 S CB 0.430 63.620 63.200 -0.016 0.000 1.037 535 S HN 1.735 nan 8.310 nan 0.000 0.485 536 G N 4.727 113.514 108.800 -0.022 0.000 2.566 536 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.280 536 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.280 536 G C 0.035 174.922 174.900 -0.022 0.000 1.225 536 G CA 0.275 45.363 45.100 -0.019 0.000 0.966 536 G HN 0.737 nan 8.290 nan 0.000 0.560 537 K N 1.152 121.541 120.400 -0.018 0.000 2.878 537 K HA 0.139 4.458 4.320 -0.002 0.000 0.242 537 K C 0.644 177.232 176.600 -0.019 0.000 0.985 537 K CA 0.368 56.644 56.287 -0.018 0.000 1.168 537 K CB -0.099 32.394 32.500 -0.012 0.000 0.993 537 K HN 0.284 nan 8.250 nan 0.000 0.476 538 R N 0.267 120.752 120.500 -0.024 0.000 2.352 538 R HA 0.072 4.411 4.340 -0.002 0.000 0.304 538 R C 0.461 176.726 176.300 -0.058 0.000 1.104 538 R CA -0.142 55.943 56.100 -0.025 0.000 0.991 538 R CB 1.040 31.338 30.300 -0.002 0.000 1.140 538 R HN 0.135 nan 8.270 nan 0.000 0.540 539 T N -2.964 111.546 114.554 -0.075 0.000 3.043 539 T HA 0.096 4.445 4.350 -0.002 0.000 0.272 539 T C 0.608 175.207 174.700 -0.169 0.000 0.990 539 T CA -0.272 61.760 62.100 -0.113 0.000 0.897 539 T CB 0.438 69.256 68.868 -0.084 0.000 1.111 539 T HN 0.323 nan 8.240 nan 0.000 0.529 540 S N 0.399 116.005 115.700 -0.156 0.000 2.607 540 S HA 0.759 5.228 4.470 -0.002 0.000 0.303 540 S C -0.608 173.890 174.600 -0.171 0.000 1.086 540 S CA -0.852 57.242 58.200 -0.176 0.000 0.995 540 S CB 0.832 63.956 63.200 -0.127 0.000 1.084 540 S HN 0.131 nan 8.310 nan 0.000 0.507 541 F N 1.553 121.439 119.950 -0.107 0.000 2.496 541 F HA 0.362 4.888 4.527 -0.002 0.000 0.344 541 F C 1.310 177.195 175.800 0.142 0.000 1.155 541 F CA 0.441 58.449 58.000 0.012 0.000 1.302 541 F CB 0.493 39.517 39.000 0.040 0.000 1.159 541 F HN 0.645 nan 8.300 nan 0.000 0.595 542 E N 1.805 122.234 120.200 0.382 0.000 2.288 542 E HA 0.451 4.800 4.350 -0.002 0.000 0.268 542 E C -1.328 175.372 176.600 0.167 0.000 0.885 542 E CA -0.909 55.645 56.400 0.256 0.000 0.767 542 E CB 2.263 32.075 29.700 0.186 0.000 1.220 542 E HN 0.383 nan 8.360 nan 0.000 0.427 543 L N 2.791 124.097 121.223 0.138 0.000 2.257 543 L HA 0.279 4.618 4.340 -0.002 0.000 0.290 543 L C -0.292 176.618 176.870 0.068 0.000 1.044 543 L CA -0.622 54.257 54.840 0.064 0.000 0.810 543 L CB 0.314 42.390 42.059 0.030 0.000 1.193 543 L HN 0.445 nan 8.230 nan 0.000 0.425 544 H N 3.624 122.612 119.070 -0.137 0.000 2.723 544 H HA 0.445 5.000 4.556 -0.002 0.000 0.294 544 H C -0.271 175.108 175.328 0.085 0.000 1.079 544 H CA -0.580 55.453 56.048 -0.025 0.000 1.411 544 H CB 1.210 30.923 29.762 -0.081 0.000 1.439 544 H HN 0.634 nan 8.280 nan 0.000 0.474 545 A N 4.748 127.368 122.820 -0.333 0.000 2.366 545 A HA 0.165 4.484 4.320 -0.002 0.000 0.322 545 A C 1.099 178.371 177.584 -0.520 0.000 1.397 545 A CA -0.579 51.243 52.037 -0.359 0.000 0.984 545 A CB -0.098 18.686 19.000 -0.360 0.000 1.149 545 A HN 0.923 nan 8.150 nan 0.000 0.540 546 E N 2.246 122.155 120.200 -0.484 0.000 2.515 546 E HA -0.085 4.263 4.350 -0.002 0.000 0.201 546 E C 0.685 177.196 176.600 -0.148 0.000 1.071 546 E CA 1.110 57.331 56.400 -0.298 0.000 0.880 546 E CB -0.179 29.459 29.700 -0.103 0.000 0.828 546 E HN 0.744 nan 8.360 nan 0.000 0.540 556 Y N 1.944 122.117 120.300 -0.211 0.000 2.650 556 Y HA 0.484 5.033 4.550 -0.002 0.000 0.343 556 Y C 0.318 176.064 175.900 -0.256 0.000 1.078 556 Y CA -0.631 57.250 58.100 -0.365 0.000 1.356 556 Y CB 0.772 38.708 38.460 -0.872 0.000 1.204 556 Y HN 0.710 nan 8.280 nan 0.000 0.508 557 D N 4.263 124.624 120.400 -0.065 0.000 2.367 557 D HA 0.035 4.673 4.640 -0.002 0.000 0.255 557 D C 0.778 177.065 176.300 -0.022 0.000 1.300 557 D CA 0.195 54.170 54.000 -0.042 0.000 0.959 557 D CB 0.576 41.350 40.800 -0.043 0.000 1.064 557 D HN 0.597 nan 8.370 nan 0.000 0.509 558 M N 1.520 121.125 119.600 0.008 0.000 2.706 558 M HA -0.094 4.385 4.480 -0.002 0.000 0.251 558 M C 0.656 176.984 176.300 0.046 0.000 1.070 558 M CA 0.710 56.041 55.300 0.052 0.000 1.073 558 M CB 0.216 32.885 32.600 0.115 0.000 1.449 558 M HN 0.257 nan 8.290 nan 0.000 0.531 559 D N 0.115 120.531 120.400 0.026 0.000 2.350 559 D HA 0.034 4.673 4.640 -0.002 0.000 0.213 559 D C 0.204 176.515 176.300 0.019 0.000 1.031 559 D CA 0.703 54.719 54.000 0.027 0.000 0.861 559 D CB 0.052 40.865 40.800 0.021 0.000 0.926 559 D HN 0.416 nan 8.370 nan 0.000 0.520 560 N N -0.104 118.596 118.700 0.001 0.000 2.433 560 N HA 0.261 5.000 4.740 -0.002 0.000 0.270 560 N C -0.680 174.810 175.510 -0.035 0.000 1.354 560 N CA -0.039 53.001 53.050 -0.016 0.000 0.889 560 N CB 1.472 39.934 38.487 -0.041 0.000 1.285 560 N HN -0.029 nan 8.380 nan 0.000 0.503 561 I N 0.829 121.398 120.570 -0.000 0.000 2.465 561 I HA 0.393 4.562 4.170 -0.002 0.000 0.291 561 I C -0.139 175.997 176.117 0.032 0.000 1.014 561 I CA -0.587 60.713 61.300 -0.000 0.000 1.093 561 I CB 1.635 39.645 38.000 0.017 0.000 1.267 561 I HN 0.083 nan 8.210 nan 0.000 0.431 562 S N 5.146 120.879 115.700 0.056 0.000 2.745 562 S HA 0.785 5.254 4.470 -0.002 0.000 0.306 562 S C -0.814 173.822 174.600 0.060 0.000 1.137 562 S CA -0.773 57.480 58.200 0.088 0.000 0.900 562 S CB 2.174 65.450 63.200 0.127 0.000 1.176 562 S HN 0.234 nan 8.310 nan 0.000 0.520 563 V N 1.277 121.240 119.914 0.083 0.000 2.513 563 V HA 0.810 4.929 4.120 -0.002 0.000 0.299 563 V C -0.411 175.727 176.094 0.074 0.000 1.035 563 V CA -0.498 61.852 62.300 0.083 0.000 0.889 563 V CB 1.110 32.973 31.823 0.066 0.000 0.988 563 V HN 1.078 nan 8.190 nan 0.000 0.440 564 V N 0.605 120.606 119.914 0.146 0.000 3.087 564 V HA 0.730 4.849 4.120 -0.002 0.000 0.306 564 V C -0.012 176.239 176.094 0.262 0.000 1.187 564 V CA -0.683 61.705 62.300 0.146 0.000 0.999 564 V CB 1.628 33.459 31.823 0.014 0.000 1.049 564 V HN 0.915 nan 8.190 nan 0.000 0.431 565 T N 0.054 114.734 114.554 0.210 0.000 2.926 565 T HA 0.315 4.664 4.350 -0.002 0.000 0.307 565 T C -1.543 173.187 174.700 0.051 0.000 1.059 565 T CA -0.538 61.578 62.100 0.027 0.000 1.122 565 T CB 0.846 69.705 68.868 -0.015 0.000 0.972 565 T HN 0.626 nan 8.240 nan 0.000 0.545 566 P HA -0.074 nan 4.420 nan 0.000 0.217 566 P C 1.261 178.598 177.300 0.062 0.000 1.148 566 P CA 1.260 64.398 63.100 0.063 0.000 0.828 566 P CB 0.074 31.773 31.700 -0.002 0.000 0.783 567 K N -1.078 119.335 120.400 0.022 0.000 2.062 567 K HA -0.081 4.238 4.320 -0.002 0.000 0.205 567 K C 2.321 178.946 176.600 0.041 0.000 1.051 567 K CA 0.824 57.123 56.287 0.020 0.000 0.941 567 K CB -0.192 32.307 32.500 -0.001 0.000 0.719 567 K HN -0.141 nan 8.250 nan 0.000 0.440 568 R N 0.769 121.299 120.500 0.051 0.000 2.066 568 R HA -0.109 4.230 4.340 -0.002 0.000 0.232 568 R C 1.878 178.237 176.300 0.099 0.000 1.131 568 R CA 1.723 57.855 56.100 0.054 0.000 0.955 568 R CB -0.819 29.508 30.300 0.044 0.000 0.851 568 R HN 0.405 nan 8.270 nan 0.000 0.432 569 H N -0.789 118.292 119.070 0.018 0.000 2.353 569 H HA -0.142 4.413 4.556 -0.002 0.000 0.298 569 H C 1.475 176.860 175.328 0.094 0.000 1.103 569 H CA 1.365 57.444 56.048 0.052 0.000 1.293 569 H CB 0.209 30.045 29.762 0.124 0.000 1.372 569 H HN 0.095 nan 8.280 nan 0.000 0.501 570 I N 1.418 122.051 120.570 0.105 0.000 2.127 570 I HA -0.264 3.904 4.170 -0.002 0.000 0.241 570 I C 2.024 178.163 176.117 0.037 0.000 1.075 570 I CA 1.292 62.612 61.300 0.033 0.000 1.334 570 I CB -1.207 36.802 38.000 0.016 0.000 1.040 570 I HN 0.316 nan 8.210 nan 0.000 0.405 571 D N 0.572 120.987 120.400 0.025 0.000 2.104 571 D HA -0.173 4.466 4.640 -0.002 0.000 0.194 571 D C 2.380 178.673 176.300 -0.012 0.000 0.994 571 D CA 1.203 55.207 54.000 0.007 0.000 0.830 571 D CB -0.274 40.526 40.800 0.000 0.000 0.959 571 D HN 0.317 nan 8.370 nan 0.000 0.452 572 I N 0.420 120.963 120.570 -0.044 0.000 2.226 572 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 572 I C 2.288 178.310 176.117 -0.157 0.000 1.100 572 I CA 1.129 62.342 61.300 -0.145 0.000 1.374 572 I CB -0.147 37.659 38.000 -0.323 0.000 1.057 572 I HN 0.160 nan 8.210 nan 0.000 0.413 573 H N 1.132 120.168 119.070 -0.056 0.000 2.462 573 H HA 0.007 4.562 4.556 -0.002 0.000 0.292 573 H C 1.337 176.648 175.328 -0.028 0.000 1.049 573 H CA 0.883 56.907 56.048 -0.040 0.000 1.334 573 H CB 0.082 29.791 29.762 -0.088 0.000 1.404 573 H HN 0.443 nan 8.280 nan 0.000 0.544 574 R N -0.102 120.436 120.500 0.063 0.000 2.586 574 R HA 0.265 4.604 4.340 -0.002 0.000 0.306 574 R C 0.924 177.230 176.300 0.011 0.000 1.079 574 R CA 0.407 56.526 56.100 0.033 0.000 1.083 574 R CB 0.141 30.454 30.300 0.023 0.000 1.306 574 R HN 0.149 nan 8.270 nan 0.000 0.567 575 G N 1.150 109.948 108.800 -0.002 0.000 2.184 575 G HA2 -0.342 3.616 3.960 -0.002 0.000 0.264 575 G HA3 -0.342 3.616 3.960 -0.002 0.000 0.264 575 G C -0.002 174.891 174.900 -0.013 0.000 0.975 575 G CA 0.519 45.612 45.100 -0.011 0.000 0.642 575 G HN 0.417 nan 8.290 nan 0.000 0.536 576 K N 0.000 120.392 120.400 -0.013 0.000 2.780 576 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 576 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 576 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543