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 3gkl_1_A 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 0.000 177.363 177.300 0.105 0.000 1.155 450 P CA 0.000 63.152 63.100 0.087 0.000 0.800 450 P CB 0.000 31.727 31.700 0.045 0.000 0.726 451 G N 1.905 110.760 108.800 0.091 0.000 3.396 451 G HA2 0.009 3.966 3.960 -0.005 0.000 0.570 451 G HA3 0.009 3.966 3.960 -0.005 0.000 0.570 451 G C -0.460 174.571 174.900 0.217 0.000 0.746 451 G CA -0.017 45.152 45.100 0.114 0.000 1.148 451 G HN 0.294 nan 8.290 nan 0.000 0.549 452 K N 0.504 120.922 120.400 0.030 0.000 2.477 452 K HA 0.832 5.150 4.320 -0.005 0.000 0.255 452 K C -0.088 176.556 176.600 0.072 0.000 0.952 452 K CA -0.142 56.257 56.287 0.187 0.000 0.826 452 K CB 2.368 34.906 32.500 0.064 0.000 1.331 452 K HN 1.318 nan 8.250 nan 0.000 0.437 453 A N 0.943 123.920 122.820 0.262 0.000 2.330 453 A HA 0.704 5.021 4.320 -0.005 0.000 0.327 453 A C -0.241 177.412 177.584 0.115 0.000 1.155 453 A CA -0.419 51.703 52.037 0.141 0.000 0.803 453 A CB 0.969 20.104 19.000 0.226 0.000 1.208 453 A HN 0.702 nan 8.150 nan 0.000 0.477 454 T N -0.985 113.601 114.554 0.054 0.000 2.901 454 T HA 0.906 5.253 4.350 -0.005 0.000 0.293 454 T C -0.062 174.667 174.700 0.048 0.000 1.084 454 T CA -0.067 62.060 62.100 0.046 0.000 1.008 454 T CB 1.602 70.478 68.868 0.013 0.000 1.170 454 T HN 2.626 nan 8.240 nan 0.000 0.509 455 G N 0.907 109.735 108.800 0.046 0.000 2.375 455 G HA2 0.117 4.074 3.960 -0.005 0.000 0.663 455 G HA3 0.117 4.074 3.960 -0.005 0.000 0.663 455 G C -0.250 174.681 174.900 0.051 0.000 1.391 455 G CA -0.196 44.932 45.100 0.046 0.000 0.949 455 G HN 0.818 nan 8.290 nan 0.000 0.646 456 K N 0.077 120.504 120.400 0.045 0.000 2.168 456 K HA 0.441 4.758 4.320 -0.005 0.000 0.201 456 K C 1.710 178.338 176.600 0.047 0.000 1.049 456 K CA 1.057 57.368 56.287 0.041 0.000 0.974 456 K CB 0.004 32.522 32.500 0.031 0.000 0.792 456 K HN 2.043 nan 8.250 nan 0.000 0.463 457 G N 1.549 110.384 108.800 0.058 0.000 2.645 457 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.239 457 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.239 457 G C -0.910 174.023 174.900 0.055 0.000 1.331 457 G CA -0.289 44.852 45.100 0.069 0.000 0.890 457 G HN 0.199 nan 8.290 nan 0.000 0.572 458 K N 0.705 121.138 120.400 0.056 0.000 2.508 458 K HA 0.588 4.905 4.320 -0.005 0.000 0.260 458 K C -2.724 173.893 176.600 0.029 0.000 0.949 458 K CA -1.608 54.709 56.287 0.049 0.000 0.834 458 K CB 3.100 35.644 32.500 0.073 0.000 1.365 458 K HN 0.438 nan 8.250 nan 0.000 0.437 459 P HA 0.091 nan 4.420 nan 0.000 0.275 459 P C -0.874 176.439 177.300 0.022 0.000 1.227 459 P CA -0.419 62.684 63.100 0.006 0.000 0.781 459 P CB 0.968 32.674 31.700 0.009 0.000 0.906 460 V N 0.994 120.909 119.914 0.002 0.000 3.130 460 V HA 0.572 4.689 4.120 -0.005 0.000 0.310 460 V C -0.047 176.066 176.094 0.031 0.000 1.158 460 V CA -1.016 61.309 62.300 0.041 0.000 1.029 460 V CB 2.059 33.903 31.823 0.034 0.000 1.057 460 V HN 0.678 nan 8.190 nan 0.000 0.436 461 N N 1.525 120.270 118.700 0.075 0.000 2.645 461 N HA 0.257 4.994 4.740 -0.005 0.000 0.308 461 N C 0.032 175.579 175.510 0.062 0.000 1.335 461 N CA -0.132 52.951 53.050 0.055 0.000 0.909 461 N CB 0.395 38.917 38.487 0.058 0.000 1.109 461 N HN 0.875 nan 8.380 nan 0.000 0.555 462 N N -1.038 117.692 118.700 0.050 0.000 2.187 462 N HA 0.063 4.800 4.740 -0.005 0.000 0.212 462 N C -0.399 175.134 175.510 0.038 0.000 1.152 462 N CA -0.091 52.980 53.050 0.035 0.000 0.872 462 N CB 0.533 39.028 38.487 0.015 0.000 1.025 462 N HN 0.409 nan 8.380 nan 0.000 0.514 463 K N 0.357 120.797 120.400 0.065 0.000 3.084 463 K HA 0.045 4.362 4.320 -0.005 0.000 0.210 463 K C 0.076 176.739 176.600 0.105 0.000 1.137 463 K CA -0.665 55.651 56.287 0.047 0.000 1.010 463 K CB 0.083 32.595 32.500 0.020 0.000 0.806 463 K HN 0.041 nan 8.250 nan 0.000 0.460 464 W N 1.485 122.755 121.300 -0.049 0.000 2.272 464 W HA -0.309 4.349 4.660 -0.003 0.000 0.344 464 W C 0.760 177.272 176.519 -0.012 0.000 1.390 464 W CA 1.939 59.275 57.345 -0.014 0.000 1.331 464 W CB -0.411 29.060 29.460 0.018 0.000 1.103 464 W HN 0.202 nan 8.180 nan 0.000 0.470 465 L N 1.080 122.158 121.223 -0.242 0.000 2.645 465 L HA 0.045 4.382 4.340 -0.005 0.000 0.234 465 L C 1.915 178.689 176.870 -0.161 0.000 1.165 465 L CA 0.013 54.599 54.840 -0.423 0.000 0.944 465 L CB -1.061 40.607 42.059 -0.653 0.000 1.149 465 L HN 0.175 nan 8.230 nan 0.000 0.446 466 N N 0.941 119.596 118.700 -0.073 0.000 2.244 466 N HA -0.144 4.593 4.740 -0.005 0.000 0.183 466 N C 1.109 176.615 175.510 -0.008 0.000 1.016 466 N CA 0.996 54.034 53.050 -0.020 0.000 0.866 466 N CB 0.140 38.626 38.487 -0.003 0.000 0.980 466 N HN 0.393 nan 8.380 nan 0.000 0.430 467 N N 0.603 119.291 118.700 -0.020 0.000 2.571 467 N HA 0.044 4.781 4.740 -0.005 0.000 0.189 467 N C 1.078 176.579 175.510 -0.015 0.000 1.154 467 N CA 0.055 53.099 53.050 -0.010 0.000 0.907 467 N CB 0.045 38.531 38.487 -0.002 0.000 0.977 467 N HN 0.175 nan 8.380 nan 0.000 0.449 468 A N -0.499 122.308 122.820 -0.021 0.000 2.209 468 A HA 0.125 4.442 4.320 -0.005 0.000 0.212 468 A C 2.072 179.689 177.584 0.055 0.000 1.158 468 A CA 1.113 53.157 52.037 0.010 0.000 0.742 468 A CB -0.498 18.537 19.000 0.059 0.000 0.790 468 A HN 0.331 nan 8.150 nan 0.000 0.472 469 G N -0.168 108.657 108.800 0.042 0.000 2.683 469 G HA2 0.219 4.176 3.960 -0.005 0.000 0.213 469 G HA3 0.219 4.176 3.960 -0.005 0.000 0.213 469 G C 0.539 175.449 174.900 0.016 0.000 1.142 469 G CA 0.561 45.681 45.100 0.033 0.000 0.793 469 G HN 0.681 nan 8.290 nan 0.000 0.534 470 K N 0.043 120.449 120.400 0.009 0.000 2.426 470 K HA 0.618 4.935 4.320 -0.005 0.000 0.251 470 K C -0.501 176.097 176.600 -0.004 0.000 0.941 470 K CA -0.723 55.566 56.287 0.002 0.000 0.808 470 K CB 2.350 34.853 32.500 0.005 0.000 1.265 470 K HN -0.114 nan 8.250 nan 0.000 0.432 471 D N 0.157 120.551 120.400 -0.010 0.000 3.639 471 D HA -0.256 4.381 4.640 -0.005 0.000 0.162 471 D C 0.529 176.810 176.300 -0.031 0.000 1.054 471 D CA 1.913 55.905 54.000 -0.013 0.000 1.085 471 D CB -0.656 40.143 40.800 -0.001 0.000 0.547 471 D HN 0.587 nan 8.370 nan 0.000 0.595 472 L N 1.137 122.348 121.223 -0.019 0.000 2.628 472 L HA 0.471 4.809 4.340 -0.005 0.000 0.229 472 L C 1.608 178.474 176.870 -0.007 0.000 1.137 472 L CA 0.592 55.416 54.840 -0.027 0.000 0.909 472 L CB -0.174 41.902 42.059 0.027 0.000 1.137 472 L HN 0.737 nan 8.230 nan 0.000 0.470 473 G N -0.342 108.455 108.800 -0.004 0.000 2.594 473 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.217 473 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.217 473 G C -0.524 174.371 174.900 -0.008 0.000 1.163 473 G CA -0.309 44.786 45.100 -0.008 0.000 1.074 473 G HN 0.097 nan 8.290 nan 0.000 0.589 474 S N 2.644 118.321 115.700 -0.037 0.000 2.503 474 S HA 0.781 5.248 4.470 -0.005 0.000 0.301 474 S C -2.704 171.976 174.600 0.133 0.000 1.087 474 S CA -0.760 57.430 58.200 -0.016 0.000 1.042 474 S CB 2.440 65.448 63.200 -0.318 0.000 1.043 474 S HN 0.602 nan 8.310 nan 0.000 0.489 475 P HA 0.258 nan 4.420 nan 0.000 0.276 475 P C -0.819 176.712 177.300 0.385 0.000 1.252 475 P CA -0.650 62.605 63.100 0.258 0.000 0.802 475 P CB 0.391 32.218 31.700 0.212 0.000 1.035 476 V N 3.532 123.616 119.914 0.283 0.000 2.529 476 V HA 0.079 4.196 4.120 -0.005 0.000 0.292 476 V C -1.923 174.272 176.094 0.167 0.000 1.028 476 V CA -0.819 61.662 62.300 0.301 0.000 1.074 476 V CB -0.155 31.818 31.823 0.251 0.000 0.958 476 V HN 0.566 nan 8.190 nan 0.000 0.481 477 P HA 0.165 nan 4.420 nan 0.000 0.275 477 P C 0.201 177.461 177.300 -0.067 0.000 1.227 477 P CA -0.393 62.639 63.100 -0.113 0.000 0.781 477 P CB 0.647 32.106 31.700 -0.401 0.000 0.906 478 D N 3.713 124.086 120.400 -0.046 0.000 2.104 478 D HA -0.225 4.412 4.640 -0.005 0.000 0.194 478 D C 1.316 177.592 176.300 -0.041 0.000 0.994 478 D CA 1.729 55.715 54.000 -0.024 0.000 0.830 478 D CB -0.749 40.044 40.800 -0.012 0.000 0.959 478 D HN 0.302 nan 8.370 nan 0.000 0.452 479 R N -0.274 120.182 120.500 -0.073 0.000 2.159 479 R HA -0.039 4.298 4.340 -0.005 0.000 0.237 479 R C 2.118 178.362 176.300 -0.093 0.000 1.131 479 R CA 0.847 56.899 56.100 -0.080 0.000 0.982 479 R CB -0.154 30.090 30.300 -0.094 0.000 0.868 479 R HN 0.302 nan 8.270 nan 0.000 0.453 480 I N 0.096 120.591 120.570 -0.126 0.000 2.400 480 I HA -0.058 4.109 4.170 -0.005 0.000 0.248 480 I C 2.443 178.533 176.117 -0.046 0.000 1.109 480 I CA 0.922 62.136 61.300 -0.145 0.000 1.425 480 I CB -1.350 36.497 38.000 -0.255 0.000 1.094 480 I HN 0.100 nan 8.210 nan 0.000 0.425 481 A N 1.645 124.465 122.820 0.001 0.000 1.858 481 A HA -0.235 4.082 4.320 -0.005 0.000 0.216 481 A C 2.050 179.667 177.584 0.055 0.000 1.190 481 A CA 1.894 53.968 52.037 0.063 0.000 0.617 481 A CB -0.838 18.205 19.000 0.071 0.000 0.827 481 A HN 0.410 nan 8.150 nan 0.000 0.443 482 N N 0.553 119.267 118.700 0.023 0.000 2.112 482 N HA -0.230 4.507 4.740 -0.005 0.000 0.200 482 N C 1.543 177.068 175.510 0.024 0.000 1.011 482 N CA 2.021 55.081 53.050 0.018 0.000 0.891 482 N CB -0.375 38.110 38.487 -0.003 0.000 1.060 482 N HN 0.578 nan 8.380 nan 0.000 0.478 483 K N 0.617 121.025 120.400 0.012 0.000 2.076 483 K HA 0.063 4.380 4.320 -0.005 0.000 0.204 483 K C 2.320 178.959 176.600 0.065 0.000 1.051 483 K CA 0.436 56.732 56.287 0.016 0.000 0.949 483 K CB -0.469 32.020 32.500 -0.018 0.000 0.726 483 K HN 0.249 nan 8.250 nan 0.000 0.443 484 L N 1.580 122.871 121.223 0.114 0.000 2.201 484 L HA -0.094 4.244 4.340 -0.005 0.000 0.212 484 L C 2.641 179.699 176.870 0.313 0.000 1.105 484 L CA 1.040 56.036 54.840 0.260 0.000 0.775 484 L CB -0.427 41.804 42.059 0.286 0.000 0.913 484 L HN 0.235 nan 8.230 nan 0.000 0.440 485 R N -0.691 119.926 120.500 0.196 0.000 2.316 485 R HA -0.085 4.252 4.340 -0.005 0.000 0.202 485 R C 0.665 177.030 176.300 0.107 0.000 1.029 485 R CA 0.991 57.191 56.100 0.167 0.000 1.018 485 R CB -0.358 30.017 30.300 0.125 0.000 0.888 485 R HN 0.296 nan 8.270 nan 0.000 0.471 486 D N 0.980 121.422 120.400 0.071 0.000 2.328 486 D HA 0.068 4.705 4.640 -0.005 0.000 0.226 486 D C -0.198 176.092 176.300 -0.017 0.000 1.066 486 D CA 0.499 54.514 54.000 0.024 0.000 0.861 486 D CB 0.400 41.205 40.800 0.007 0.000 0.912 486 D HN 0.335 nan 8.370 nan 0.000 0.521 487 K N 0.755 121.139 120.400 -0.026 0.000 2.258 487 K HA 0.425 4.742 4.320 -0.005 0.000 0.236 487 K C 0.036 176.381 176.600 -0.426 0.000 1.008 487 K CA -0.731 55.402 56.287 -0.257 0.000 0.869 487 K CB 1.680 33.957 32.500 -0.372 0.000 1.171 487 K HN -0.052 nan 8.250 nan 0.000 0.447 488 E N 0.737 120.595 120.200 -0.572 0.000 2.256 488 E HA 0.501 4.848 4.350 -0.005 0.000 0.267 488 E C -1.042 175.163 176.600 -0.659 0.000 0.892 488 E CA -0.725 55.381 56.400 -0.489 0.000 0.775 488 E CB 1.221 30.823 29.700 -0.164 0.000 1.207 488 E HN 0.239 nan 8.360 nan 0.000 0.420 489 F N 0.297 120.330 119.950 0.137 0.000 2.661 489 F HA 0.502 5.026 4.527 -0.005 0.000 0.347 489 F C 0.941 176.832 175.800 0.153 0.000 1.086 489 F CA -1.042 57.062 58.000 0.174 0.000 1.016 489 F CB 1.454 40.637 39.000 0.305 0.000 1.368 489 F HN 0.323 nan 8.300 nan 0.000 0.505 490 K N -0.464 120.152 120.400 0.361 0.000 2.481 490 K HA 0.379 4.696 4.320 -0.005 0.000 0.210 490 K C -0.905 175.845 176.600 0.250 0.000 1.161 490 K CA 0.116 56.547 56.287 0.239 0.000 1.023 490 K CB 1.039 33.631 32.500 0.152 0.000 0.971 490 K HN 0.572 nan 8.250 nan 0.000 0.577 491 S N -0.780 115.099 115.700 0.299 0.000 2.643 491 S HA 0.176 4.643 4.470 -0.005 0.000 0.266 491 S C -0.319 174.368 174.600 0.146 0.000 1.130 491 S CA -0.885 57.465 58.200 0.250 0.000 0.817 491 S CB 0.117 63.419 63.200 0.171 0.000 1.107 491 S HN 0.076 nan 8.310 nan 0.000 0.471 492 F N 1.557 121.453 119.950 -0.090 0.000 2.451 492 F HA -0.006 4.518 4.527 -0.006 0.000 0.299 492 F C 1.681 177.426 175.800 -0.093 0.000 1.101 492 F CA 1.492 59.287 58.000 -0.342 0.000 1.436 492 F CB -0.047 38.776 39.000 -0.295 0.000 1.074 492 F HN 0.666 nan 8.300 nan 0.000 0.553 493 D N 0.303 120.733 120.400 0.049 0.000 2.091 493 D HA -0.177 4.460 4.640 -0.005 0.000 0.199 493 D C 1.827 178.126 176.300 -0.003 0.000 0.980 493 D CA 1.365 55.384 54.000 0.031 0.000 0.831 493 D CB -0.349 40.506 40.800 0.092 0.000 0.987 493 D HN 0.246 nan 8.370 nan 0.000 0.460 494 D N -0.637 119.802 120.400 0.065 0.000 2.158 494 D HA -0.192 4.445 4.640 -0.005 0.000 0.197 494 D C 1.899 178.267 176.300 0.114 0.000 0.995 494 D CA 0.593 54.671 54.000 0.130 0.000 0.846 494 D CB -0.319 40.621 40.800 0.233 0.000 0.941 494 D HN 0.171 nan 8.370 nan 0.000 0.456 495 F N 1.033 120.823 119.950 -0.265 0.000 2.134 495 F HA -0.088 4.436 4.527 -0.005 0.000 0.299 495 F C 2.358 177.860 175.800 -0.497 0.000 1.097 495 F CA 1.408 59.041 58.000 -0.613 0.000 1.264 495 F CB -0.211 38.054 39.000 -1.224 0.000 1.001 495 F HN -0.183 nan 8.300 nan 0.000 0.479 496 R N 0.788 120.926 120.500 -0.603 0.000 2.091 496 R HA -0.171 4.166 4.340 -0.005 0.000 0.238 496 R C 2.265 178.464 176.300 -0.167 0.000 1.136 496 R CA 1.811 57.618 56.100 -0.487 0.000 0.959 496 R CB -0.245 29.916 30.300 -0.231 0.000 0.856 496 R HN 0.312 nan 8.270 nan 0.000 0.437 497 K N 0.345 120.718 120.400 -0.046 0.000 2.025 497 K HA -0.111 4.206 4.320 -0.005 0.000 0.207 497 K C 2.090 178.708 176.600 0.030 0.000 1.049 497 K CA 1.472 57.799 56.287 0.067 0.000 0.933 497 K CB -0.046 32.492 32.500 0.063 0.000 0.714 497 K HN 0.205 nan 8.250 nan 0.000 0.438 498 K N 0.335 120.727 120.400 -0.014 0.000 2.147 498 K HA -0.165 4.152 4.320 -0.005 0.000 0.205 498 K C 2.052 178.578 176.600 -0.123 0.000 1.049 498 K CA 1.136 57.416 56.287 -0.011 0.000 0.936 498 K CB -0.320 32.262 32.500 0.136 0.000 0.722 498 K HN 0.123 nan 8.250 nan 0.000 0.446 499 F N 0.889 120.537 119.950 -0.503 0.000 2.069 499 F HA -0.230 4.294 4.527 -0.005 0.000 0.298 499 F C 1.893 177.427 175.800 -0.444 0.000 1.113 499 F CA 1.524 59.141 58.000 -0.639 0.000 1.214 499 F CB -0.384 37.972 39.000 -1.074 0.000 0.978 499 F HN 0.010 nan 8.300 nan 0.000 0.474 500 W N 0.964 122.210 121.300 -0.089 0.000 2.354 500 W HA -0.145 4.513 4.660 -0.004 0.000 0.315 500 W C 2.440 178.830 176.519 -0.215 0.000 1.206 500 W CA 1.355 58.601 57.345 -0.165 0.000 1.290 500 W CB -0.877 28.566 29.460 -0.029 0.000 1.152 500 W HN 0.043 nan 8.180 nan 0.000 0.489 501 E N 0.249 120.484 120.200 0.057 0.000 2.132 501 E HA -0.327 4.020 4.350 -0.005 0.000 0.218 501 E C 1.939 178.486 176.600 -0.088 0.000 1.058 501 E CA 2.056 58.443 56.400 -0.023 0.000 0.882 501 E CB -0.380 29.312 29.700 -0.014 0.000 0.774 501 E HN 0.169 nan 8.360 nan 0.000 0.467 502 E N 0.071 120.177 120.200 -0.157 0.000 2.110 502 E HA -0.129 4.218 4.350 -0.005 0.000 0.193 502 E C 2.226 178.685 176.600 -0.236 0.000 0.988 502 E CA 0.572 56.858 56.400 -0.189 0.000 0.804 502 E CB -0.237 29.326 29.700 -0.228 0.000 0.745 502 E HN 0.135 nan 8.360 nan 0.000 0.458 503 V N 1.589 121.308 119.914 -0.325 0.000 2.332 503 V HA -0.270 3.847 4.120 -0.005 0.000 0.248 503 V C 2.478 178.484 176.094 -0.146 0.000 1.055 503 V CA 2.017 64.144 62.300 -0.287 0.000 1.038 503 V CB -0.879 30.791 31.823 -0.255 0.000 0.651 503 V HN 0.340 nan 8.190 nan 0.000 0.450 504 S N 0.254 115.889 115.700 -0.108 0.000 2.447 504 S HA -0.161 4.306 4.470 -0.005 0.000 0.233 504 S C 1.673 176.244 174.600 -0.049 0.000 1.006 504 S CA 1.156 59.314 58.200 -0.069 0.000 0.957 504 S CB -0.333 62.834 63.200 -0.055 0.000 0.773 504 S HN 0.728 nan 8.310 nan 0.000 0.507 505 K N 0.872 121.231 120.400 -0.068 0.000 2.353 505 K HA 0.169 4.486 4.320 -0.005 0.000 0.195 505 K C 0.062 176.627 176.600 -0.057 0.000 1.031 505 K CA 0.087 56.341 56.287 -0.055 0.000 1.079 505 K CB 0.059 32.527 32.500 -0.054 0.000 0.857 505 K HN 0.365 nan 8.250 nan 0.000 0.535 506 D N 2.735 123.089 120.400 -0.077 0.000 2.325 506 D HA 0.049 4.686 4.640 -0.005 0.000 0.251 506 D C -1.651 174.621 176.300 -0.046 0.000 1.196 506 D CA -2.206 51.745 54.000 -0.081 0.000 0.866 506 D CB 1.524 42.244 40.800 -0.134 0.000 1.101 506 D HN -0.162 nan 8.370 nan 0.000 0.476 507 P HA -0.212 nan 4.420 nan 0.000 0.222 507 P C 0.663 177.957 177.300 -0.010 0.000 1.154 507 P CA 1.329 64.419 63.100 -0.017 0.000 0.874 507 P CB 0.458 32.145 31.700 -0.021 0.000 0.787 508 E N -1.929 118.254 120.200 -0.028 0.000 2.476 508 E HA 0.162 4.509 4.350 -0.005 0.000 0.199 508 E C 2.020 178.610 176.600 -0.016 0.000 1.021 508 E CA 0.132 56.517 56.400 -0.024 0.000 0.907 508 E CB -0.032 29.643 29.700 -0.042 0.000 0.974 508 E HN 0.326 nan 8.360 nan 0.000 0.489 509 L N 0.212 121.427 121.223 -0.015 0.000 2.347 509 L HA 0.011 4.348 4.340 -0.005 0.000 0.196 509 L C 2.390 179.399 176.870 0.232 0.000 1.072 509 L CA 0.872 55.748 54.840 0.061 0.000 0.817 509 L CB -0.649 41.361 42.059 -0.083 0.000 1.029 509 L HN -0.002 nan 8.230 nan 0.000 0.478 510 S N 1.752 117.549 115.700 0.161 0.000 2.400 510 S HA -0.327 4.140 4.470 -0.005 0.000 0.234 510 S C 1.902 176.620 174.600 0.198 0.000 1.049 510 S CA 2.019 60.335 58.200 0.194 0.000 1.039 510 S CB -0.771 62.475 63.200 0.076 0.000 0.856 510 S HN 0.578 nan 8.310 nan 0.000 0.465 511 K N 1.166 121.632 120.400 0.111 0.000 2.360 511 K HA -0.122 4.195 4.320 -0.005 0.000 0.201 511 K C 1.952 178.574 176.600 0.036 0.000 1.046 511 K CA 1.601 57.928 56.287 0.066 0.000 0.940 511 K CB -0.344 32.175 32.500 0.031 0.000 0.748 511 K HN 0.603 nan 8.250 nan 0.000 0.465 512 Q N -0.102 119.707 119.800 0.015 0.000 2.384 512 Q HA 0.156 4.493 4.340 -0.005 0.000 0.207 512 Q C -0.479 175.262 176.000 -0.431 0.000 0.904 512 Q CA -0.004 55.678 55.803 -0.203 0.000 0.933 512 Q CB 0.284 28.853 28.738 -0.281 0.000 1.077 512 Q HN 0.240 nan 8.270 nan 0.000 0.522 513 F N 1.484 121.471 119.950 0.063 0.000 2.420 513 F HA 0.226 4.749 4.527 -0.006 0.000 0.342 513 F C 0.858 176.679 175.800 0.034 0.000 1.113 513 F CA -1.274 56.757 58.000 0.052 0.000 1.059 513 F CB 1.128 40.162 39.000 0.057 0.000 1.128 513 F HN -0.163 nan 8.300 nan 0.000 0.475 514 S N 3.372 119.180 115.700 0.179 0.000 2.559 514 S HA -0.023 4.444 4.470 -0.005 0.000 0.282 514 S C 1.684 176.348 174.600 0.106 0.000 1.336 514 S CA -0.611 57.657 58.200 0.114 0.000 1.037 514 S CB 0.764 64.019 63.200 0.091 0.000 0.853 514 S HN 0.824 nan 8.310 nan 0.000 0.523 515 R N 2.916 123.455 120.500 0.066 0.000 2.115 515 R HA -0.220 4.117 4.340 -0.005 0.000 0.239 515 R C 1.702 178.023 176.300 0.035 0.000 1.133 515 R CA 2.790 58.918 56.100 0.046 0.000 0.935 515 R CB -1.730 28.589 30.300 0.031 0.000 0.853 515 R HN 0.926 nan 8.270 nan 0.000 0.433 516 N N 0.546 119.265 118.700 0.032 0.000 2.205 516 N HA -0.128 4.609 4.740 -0.005 0.000 0.186 516 N C 1.513 177.033 175.510 0.015 0.000 1.015 516 N CA 1.387 54.448 53.050 0.018 0.000 0.862 516 N CB -0.204 38.293 38.487 0.017 0.000 0.986 516 N HN 0.312 nan 8.380 nan 0.000 0.429 517 N N 0.798 119.524 118.700 0.044 0.000 2.171 517 N HA -0.044 4.693 4.740 -0.005 0.000 0.184 517 N C 1.038 176.526 175.510 -0.036 0.000 1.021 517 N CA 0.878 53.943 53.050 0.025 0.000 0.854 517 N CB -0.376 38.181 38.487 0.117 0.000 0.994 517 N HN 0.366 nan 8.380 nan 0.000 0.426 518 N N 0.540 119.245 118.700 0.008 0.000 2.223 518 N HA -0.157 4.581 4.740 -0.005 0.000 0.185 518 N C 1.187 176.677 175.510 -0.033 0.000 1.016 518 N CA 1.053 54.089 53.050 -0.023 0.000 0.863 518 N CB -0.136 38.365 38.487 0.024 0.000 0.983 518 N HN 0.279 nan 8.380 nan 0.000 0.429 519 D N 0.853 121.241 120.400 -0.019 0.000 2.123 519 D HA -0.116 4.521 4.640 -0.005 0.000 0.196 519 D C 1.873 178.153 176.300 -0.034 0.000 0.992 519 D CA 1.125 55.113 54.000 -0.019 0.000 0.833 519 D CB 0.215 41.009 40.800 -0.009 0.000 0.954 519 D HN 0.170 nan 8.370 nan 0.000 0.455 520 R N -0.213 120.254 120.500 -0.055 0.000 2.070 520 R HA -0.074 4.263 4.340 -0.005 0.000 0.232 520 R C 2.553 178.804 176.300 -0.081 0.000 1.138 520 R CA 1.391 57.446 56.100 -0.075 0.000 0.936 520 R CB -0.606 29.624 30.300 -0.117 0.000 0.839 520 R HN 0.370 nan 8.270 nan 0.000 0.429 521 M N 0.912 120.444 119.600 -0.114 0.000 2.358 521 M HA -0.104 4.373 4.480 -0.005 0.000 0.264 521 M C 1.993 178.286 176.300 -0.011 0.000 1.064 521 M CA 1.374 56.628 55.300 -0.076 0.000 1.093 521 M CB -0.277 32.247 32.600 -0.127 0.000 1.401 521 M HN 0.068 nan 8.290 nan 0.000 0.440 522 K N 0.543 120.928 120.400 -0.025 0.000 2.148 522 K HA -0.068 4.249 4.320 -0.005 0.000 0.204 522 K C 1.569 178.169 176.600 -0.000 0.000 1.050 522 K CA 1.371 57.650 56.287 -0.012 0.000 0.942 522 K CB -0.012 32.479 32.500 -0.015 0.000 0.724 522 K HN 0.409 nan 8.250 nan 0.000 0.446 523 V N -3.426 116.488 119.914 0.000 0.000 3.271 523 V HA 0.410 4.527 4.120 -0.005 0.000 0.327 523 V C 0.723 176.833 176.094 0.026 0.000 1.389 523 V CA 0.223 62.529 62.300 0.010 0.000 1.156 523 V CB 0.009 31.834 31.823 0.003 0.000 1.103 523 V HN 0.353 nan 8.190 nan 0.000 0.453 524 G N 0.559 109.387 108.800 0.047 0.000 2.141 524 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.231 524 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.231 524 G C 0.023 174.987 174.900 0.106 0.000 0.984 524 G CA 0.181 45.344 45.100 0.106 0.000 0.660 524 G HN 0.632 nan 8.290 nan 0.000 0.525 525 K N 0.620 121.019 120.400 -0.001 0.000 2.143 525 K HA 0.717 5.034 4.320 -0.005 0.000 0.272 525 K C 0.719 177.111 176.600 -0.346 0.000 1.001 525 K CA 0.089 56.322 56.287 -0.091 0.000 0.915 525 K CB 1.599 34.050 32.500 -0.082 0.000 1.047 525 K HN 0.528 nan 8.250 nan 0.000 0.458 526 A N 4.294 126.788 122.820 -0.544 0.000 2.477 526 A HA 0.230 4.547 4.320 -0.005 0.000 0.246 526 A C -2.118 175.086 177.584 -0.633 0.000 1.078 526 A CA -1.284 50.072 52.037 -1.135 0.000 0.770 526 A CB -0.526 18.049 19.000 -0.709 0.000 1.011 526 A HN 0.479 nan 8.150 nan 0.000 0.494 527 P HA -0.061 nan 4.420 nan 0.000 0.259 527 P C -0.506 176.794 177.300 -0.001 0.000 1.163 527 P CA 0.232 63.206 63.100 -0.209 0.000 0.760 527 P CB 0.217 31.860 31.700 -0.094 0.000 0.762 528 K N 2.301 122.690 120.400 -0.018 0.000 2.530 528 K HA 0.013 4.330 4.320 -0.005 0.000 0.280 528 K C 1.165 177.755 176.600 -0.015 0.000 1.004 528 K CA 0.609 56.877 56.287 -0.031 0.000 1.071 528 K CB -0.284 32.202 32.500 -0.023 0.000 0.876 528 K HN 0.567 nan 8.250 nan 0.000 0.487 529 T N 0.953 115.355 114.554 -0.252 0.000 2.766 529 T HA 0.204 4.551 4.350 -0.005 0.000 0.295 529 T C 0.705 175.335 174.700 -0.117 0.000 1.024 529 T CA -0.625 61.265 62.100 -0.351 0.000 1.018 529 T CB 0.752 69.264 68.868 -0.593 0.000 1.002 529 T HN 0.458 nan 8.240 nan 0.000 0.532 530 R N 0.274 120.736 120.500 -0.064 0.000 2.873 530 R HA 0.143 4.481 4.340 -0.005 0.000 0.267 530 R C 2.016 178.281 176.300 -0.059 0.000 1.009 530 R CA 0.651 56.730 56.100 -0.035 0.000 1.152 530 R CB -0.043 30.251 30.300 -0.011 0.000 1.047 530 R HN 0.901 nan 8.270 nan 0.000 0.470 531 T N -0.533 113.998 114.554 -0.038 0.000 2.962 531 T HA -0.161 4.186 4.350 -0.005 0.000 0.270 531 T C 1.289 175.964 174.700 -0.042 0.000 1.088 531 T CA 1.230 63.306 62.100 -0.040 0.000 1.127 531 T CB -0.109 68.743 68.868 -0.028 0.000 0.883 531 T HN 0.607 nan 8.240 nan 0.000 0.493 532 Q N 1.430 121.208 119.800 -0.036 0.000 2.269 532 Q HA 0.012 4.349 4.340 -0.005 0.000 0.201 532 Q C 0.802 176.779 176.000 -0.039 0.000 0.946 532 Q CA 0.810 56.594 55.803 -0.031 0.000 0.877 532 Q CB -0.189 28.536 28.738 -0.020 0.000 0.963 532 Q HN 0.477 nan 8.270 nan 0.000 0.472 533 D N 1.012 121.377 120.400 -0.058 0.000 2.325 533 D HA 0.075 4.712 4.640 -0.005 0.000 0.234 533 D C -0.082 176.156 176.300 -0.104 0.000 1.122 533 D CA 0.032 53.983 54.000 -0.080 0.000 0.850 533 D CB 0.241 40.975 40.800 -0.109 0.000 0.921 533 D HN -0.009 nan 8.370 nan 0.000 0.513 534 V N 0.415 120.279 119.914 -0.084 0.000 2.649 534 V HA 0.292 4.409 4.120 -0.005 0.000 0.292 534 V C 0.285 176.346 176.094 -0.055 0.000 1.055 534 V CA -0.066 62.186 62.300 -0.080 0.000 1.023 534 V CB 1.728 33.511 31.823 -0.066 0.000 0.992 534 V HN 0.036 nan 8.190 nan 0.000 0.480 535 S N 2.893 118.564 115.700 -0.050 0.000 2.672 535 S HA 0.651 5.118 4.470 -0.005 0.000 0.291 535 S C 0.339 174.922 174.600 -0.029 0.000 1.145 535 S CA 0.282 58.462 58.200 -0.034 0.000 1.013 535 S CB 0.922 64.106 63.200 -0.027 0.000 1.017 535 S HN 1.583 nan 8.310 nan 0.000 0.487 536 G N 4.814 113.599 108.800 -0.025 0.000 2.634 536 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.309 536 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.309 536 G C 0.186 175.072 174.900 -0.023 0.000 1.265 536 G CA 0.505 45.592 45.100 -0.022 0.000 0.998 536 G HN 0.702 nan 8.290 nan 0.000 0.551 537 K N 1.384 121.772 120.400 -0.020 0.000 2.589 537 K HA 0.137 4.454 4.320 -0.005 0.000 0.204 537 K C 0.728 177.316 176.600 -0.020 0.000 1.029 537 K CA 0.245 56.520 56.287 -0.019 0.000 1.177 537 K CB 0.188 32.680 32.500 -0.013 0.000 0.902 537 K HN 0.303 nan 8.250 nan 0.000 0.501 538 R N 0.587 121.071 120.500 -0.026 0.000 2.320 538 R HA 0.088 4.425 4.340 -0.005 0.000 0.319 538 R C 0.715 176.984 176.300 -0.051 0.000 0.969 538 R CA -0.097 55.987 56.100 -0.026 0.000 0.857 538 R CB 1.120 31.412 30.300 -0.013 0.000 1.160 538 R HN 0.114 nan 8.270 nan 0.000 0.491 539 T N -2.778 111.740 114.554 -0.061 0.000 2.975 539 T HA 0.092 4.439 4.350 -0.005 0.000 0.261 539 T C 0.675 175.295 174.700 -0.133 0.000 0.984 539 T CA -0.152 61.895 62.100 -0.089 0.000 0.911 539 T CB 0.413 69.243 68.868 -0.064 0.000 1.127 539 T HN 0.374 nan 8.240 nan 0.000 0.514 540 S N 0.349 115.979 115.700 -0.118 0.000 2.648 540 S HA 0.758 5.225 4.470 -0.005 0.000 0.305 540 S C -0.618 173.914 174.600 -0.113 0.000 1.094 540 S CA -0.917 57.202 58.200 -0.136 0.000 0.983 540 S CB 0.659 63.807 63.200 -0.087 0.000 1.101 540 S HN 0.126 nan 8.310 nan 0.000 0.514 541 F N 1.460 121.384 119.950 -0.043 0.000 2.563 541 F HA 0.263 4.790 4.527 -0.001 0.000 0.363 541 F C 1.266 177.158 175.800 0.153 0.000 1.123 541 F CA 0.496 58.525 58.000 0.048 0.000 1.307 541 F CB 0.345 39.390 39.000 0.074 0.000 1.115 541 F HN 0.610 nan 8.300 nan 0.000 0.592 542 E N 2.948 123.356 120.200 0.347 0.000 2.212 542 E HA 0.437 4.784 4.350 -0.005 0.000 0.268 542 E C -1.081 175.613 176.600 0.156 0.000 0.902 542 E CA -0.859 55.682 56.400 0.234 0.000 0.779 542 E CB 1.776 31.576 29.700 0.166 0.000 1.172 542 E HN 0.397 nan 8.360 nan 0.000 0.409 543 L N 2.871 124.182 121.223 0.147 0.000 2.290 543 L HA 0.326 4.663 4.340 -0.005 0.000 0.284 543 L C -0.142 176.735 176.870 0.012 0.000 1.078 543 L CA -0.397 54.483 54.840 0.066 0.000 0.815 543 L CB 0.204 42.318 42.059 0.091 0.000 1.162 543 L HN 0.506 nan 8.230 nan 0.000 0.435 544 H N 2.833 121.808 119.070 -0.157 0.000 2.466 544 H HA 0.644 5.197 4.556 -0.005 0.000 0.338 544 H C -0.774 174.551 175.328 -0.006 0.000 1.091 544 H CA -0.513 55.457 56.048 -0.130 0.000 1.207 544 H CB 1.667 31.285 29.762 -0.239 0.000 1.466 544 H HN 0.688 nan 8.280 nan 0.000 0.493 545 A N 4.322 126.813 122.820 -0.548 0.000 2.249 545 A HA 0.221 4.538 4.320 -0.005 0.000 0.314 545 A C 0.826 178.060 177.584 -0.584 0.000 1.290 545 A CA -0.618 51.141 52.037 -0.462 0.000 0.893 545 A CB 0.483 19.245 19.000 -0.395 0.000 1.165 545 A HN 0.978 nan 8.150 nan 0.000 0.530 546 E N 1.834 121.841 120.200 -0.323 0.000 2.478 546 E HA -0.049 4.299 4.350 -0.005 0.000 0.198 546 E C 0.598 177.129 176.600 -0.116 0.000 1.046 546 E CA 1.197 57.502 56.400 -0.158 0.000 0.870 546 E CB -0.056 29.640 29.700 -0.007 0.000 0.818 546 E HN 0.724 nan 8.360 nan 0.000 0.527 556 Y N 1.663 121.862 120.300 -0.167 0.000 2.587 556 Y HA 0.547 5.095 4.550 -0.004 0.000 0.328 556 Y C 0.280 176.043 175.900 -0.228 0.000 0.980 556 Y CA -0.751 57.174 58.100 -0.292 0.000 1.272 556 Y CB 1.235 39.290 38.460 -0.676 0.000 1.094 556 Y HN 0.772 nan 8.280 nan 0.000 0.503 557 D N 3.813 124.193 120.400 -0.033 0.000 2.342 557 D HA 0.067 4.704 4.640 -0.005 0.000 0.260 557 D C 0.625 176.921 176.300 -0.006 0.000 1.278 557 D CA 0.248 54.236 54.000 -0.021 0.000 0.910 557 D CB 0.841 41.628 40.800 -0.021 0.000 1.079 557 D HN 0.613 nan 8.370 nan 0.000 0.496 558 M N 1.975 121.588 119.600 0.023 0.000 2.630 558 M HA -0.021 4.457 4.480 -0.005 0.000 0.254 558 M C 0.494 176.833 176.300 0.065 0.000 1.092 558 M CA 0.696 56.034 55.300 0.064 0.000 1.087 558 M CB 0.169 32.847 32.600 0.131 0.000 1.453 558 M HN 0.325 nan 8.290 nan 0.000 0.509 559 D N -0.129 120.298 120.400 0.045 0.000 2.349 559 D HA -0.014 4.623 4.640 -0.005 0.000 0.215 559 D C 0.340 176.662 176.300 0.037 0.000 1.016 559 D CA 0.593 54.621 54.000 0.046 0.000 0.870 559 D CB 0.140 40.961 40.800 0.035 0.000 0.917 559 D HN 0.306 nan 8.370 nan 0.000 0.524 560 N N -0.185 118.527 118.700 0.021 0.000 2.328 560 N HA 0.292 5.029 4.740 -0.005 0.000 0.247 560 N C -0.819 174.691 175.510 -0.001 0.000 1.165 560 N CA -0.032 53.023 53.050 0.009 0.000 0.873 560 N CB 1.047 39.524 38.487 -0.017 0.000 1.125 560 N HN 0.065 nan 8.380 nan 0.000 0.513 561 I N 0.196 120.781 120.570 0.026 0.000 2.569 561 I HA 0.467 4.634 4.170 -0.005 0.000 0.296 561 I C -0.176 175.976 176.117 0.058 0.000 1.028 561 I CA -0.614 60.704 61.300 0.030 0.000 1.082 561 I CB 1.781 39.807 38.000 0.043 0.000 1.264 561 I HN 0.045 nan 8.210 nan 0.000 0.429 562 S N 4.066 119.802 115.700 0.061 0.000 2.705 562 S HA 0.721 5.188 4.470 -0.005 0.000 0.280 562 S C -1.274 173.339 174.600 0.022 0.000 1.174 562 S CA -0.779 57.460 58.200 0.065 0.000 0.823 562 S CB 1.940 65.195 63.200 0.093 0.000 1.162 562 S HN 0.216 nan 8.310 nan 0.000 0.487 563 V N 1.839 121.761 119.914 0.013 0.000 2.384 563 V HA 0.711 4.828 4.120 -0.005 0.000 0.287 563 V C -0.330 175.776 176.094 0.021 0.000 1.020 563 V CA -0.453 61.850 62.300 0.006 0.000 0.850 563 V CB 0.844 32.626 31.823 -0.069 0.000 0.987 563 V HN 1.031 nan 8.190 nan 0.000 0.436 564 V N 1.504 121.465 119.914 0.078 0.000 2.823 564 V HA 0.766 4.883 4.120 -0.005 0.000 0.312 564 V C 0.317 176.540 176.094 0.214 0.000 1.072 564 V CA -0.619 61.739 62.300 0.097 0.000 0.937 564 V CB 1.649 33.462 31.823 -0.016 0.000 1.013 564 V HN 0.891 nan 8.190 nan 0.000 0.430 565 T N 1.140 115.808 114.554 0.190 0.000 2.906 565 T HA 0.213 4.560 4.350 -0.005 0.000 0.320 565 T C -1.438 173.280 174.700 0.030 0.000 1.088 565 T CA -0.042 62.069 62.100 0.020 0.000 1.120 565 T CB 0.784 69.633 68.868 -0.030 0.000 1.000 565 T HN 0.638 nan 8.240 nan 0.000 0.550 566 P HA -0.003 nan 4.420 nan 0.000 0.216 566 P C 1.218 178.544 177.300 0.042 0.000 1.150 566 P CA 1.243 64.361 63.100 0.031 0.000 0.837 566 P CB 0.058 31.742 31.700 -0.027 0.000 0.786 567 K N -1.495 118.911 120.400 0.010 0.000 2.366 567 K HA -0.018 4.299 4.320 -0.005 0.000 0.198 567 K C 2.133 178.751 176.600 0.031 0.000 1.044 567 K CA 0.486 56.780 56.287 0.012 0.000 0.973 567 K CB 0.009 32.505 32.500 -0.006 0.000 0.767 567 K HN -0.159 nan 8.250 nan 0.000 0.475 568 R N 0.008 120.538 120.500 0.049 0.000 2.090 568 R HA 0.043 4.380 4.340 -0.005 0.000 0.219 568 R C 1.634 177.999 176.300 0.110 0.000 1.100 568 R CA 1.367 57.499 56.100 0.053 0.000 0.991 568 R CB -0.616 29.706 30.300 0.035 0.000 0.893 568 R HN 0.362 nan 8.270 nan 0.000 0.443 569 H N -0.182 118.895 119.070 0.012 0.000 2.319 569 H HA -0.157 4.396 4.556 -0.005 0.000 0.297 569 H C 1.511 176.889 175.328 0.084 0.000 1.097 569 H CA 1.579 57.659 56.048 0.053 0.000 1.285 569 H CB 0.259 30.067 29.762 0.076 0.000 1.368 569 H HN 0.009 nan 8.280 nan 0.000 0.495 570 I N 1.451 122.061 120.570 0.067 0.000 2.091 570 I HA -0.316 3.851 4.170 -0.005 0.000 0.240 570 I C 2.044 178.184 176.117 0.038 0.000 1.046 570 I CA 1.534 62.838 61.300 0.007 0.000 1.306 570 I CB -1.266 36.734 38.000 -0.000 0.000 1.018 570 I HN 0.341 nan 8.210 nan 0.000 0.404 571 D N 0.337 120.761 120.400 0.040 0.000 2.097 571 D HA -0.094 4.543 4.640 -0.005 0.000 0.197 571 D C 2.422 178.736 176.300 0.024 0.000 0.984 571 D CA 0.824 54.839 54.000 0.025 0.000 0.826 571 D CB -0.254 40.554 40.800 0.013 0.000 0.973 571 D HN 0.286 nan 8.370 nan 0.000 0.460 572 I N 0.814 121.397 120.570 0.021 0.000 2.093 572 I HA -0.340 3.827 4.170 -0.005 0.000 0.239 572 I C 1.793 177.898 176.117 -0.020 0.000 1.026 572 I CA 1.560 62.842 61.300 -0.031 0.000 1.295 572 I CB -0.388 37.549 38.000 -0.104 0.000 1.007 572 I HN 0.263 nan 8.210 nan 0.000 0.401 573 H N 0.731 119.783 119.070 -0.030 0.000 2.556 573 H HA 0.029 4.583 4.556 -0.004 0.000 0.273 573 H C 1.017 176.329 175.328 -0.026 0.000 1.030 573 H CA 0.316 56.350 56.048 -0.023 0.000 1.156 573 H CB -0.099 29.623 29.762 -0.067 0.000 1.326 573 H HN 0.496 nan 8.280 nan 0.000 0.609 574 R N -0.724 119.816 120.500 0.066 0.000 2.642 574 R HA 0.208 4.545 4.340 -0.005 0.000 0.435 574 R C 0.674 176.982 176.300 0.014 0.000 1.046 574 R CA 0.252 56.372 56.100 0.033 0.000 1.103 574 R CB -0.069 30.244 30.300 0.022 0.000 1.425 574 R HN 0.119 nan 8.270 nan 0.000 0.586 575 G N 1.632 110.436 108.800 0.006 0.000 2.180 575 G HA2 -0.370 3.587 3.960 -0.005 0.000 0.263 575 G HA3 -0.370 3.587 3.960 -0.005 0.000 0.263 575 G C -0.319 174.576 174.900 -0.008 0.000 0.989 575 G CA 1.247 46.343 45.100 -0.007 0.000 0.692 575 G HN 0.506 nan 8.290 nan 0.000 0.526 576 K N 0.000 120.397 120.400 -0.005 0.000 2.780 576 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 576 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 576 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543