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_B 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 0.000 177.342 177.300 0.070 0.000 1.155 450 P CA 0.000 63.145 63.100 0.076 0.000 0.800 450 P CB 0.000 31.723 31.700 0.038 0.000 0.726 451 G N -0.114 108.731 108.800 0.075 0.000 2.377 451 G HA2 0.551 4.510 3.960 -0.001 0.000 0.297 451 G HA3 0.551 4.510 3.960 -0.001 0.000 0.297 451 G C -2.161 172.806 174.900 0.112 0.000 1.547 451 G CA -0.461 44.601 45.100 -0.064 0.000 0.833 451 G HN 0.533 nan 8.290 nan 0.000 0.583 452 K N -0.963 119.451 120.400 0.022 0.000 2.533 452 K HA 0.879 5.198 4.320 -0.001 0.000 0.284 452 K C -1.189 175.535 176.600 0.206 0.000 1.025 452 K CA -0.216 56.220 56.287 0.247 0.000 0.900 452 K CB 2.226 34.782 32.500 0.095 0.000 1.519 452 K HN 1.458 nan 8.250 nan 0.000 0.432 453 A N 0.348 123.365 122.820 0.329 0.000 2.435 453 A HA 0.750 5.069 4.320 -0.001 0.000 0.304 453 A C -0.682 176.989 177.584 0.146 0.000 1.064 453 A CA -0.387 51.777 52.037 0.212 0.000 0.727 453 A CB 1.419 20.601 19.000 0.303 0.000 1.284 453 A HN 0.698 nan 8.150 nan 0.000 0.415 454 T N -1.531 113.067 114.554 0.075 0.000 2.883 454 T HA 0.915 5.265 4.350 -0.001 0.000 0.296 454 T C 0.051 174.778 174.700 0.046 0.000 1.117 454 T CA -0.038 62.092 62.100 0.050 0.000 1.006 454 T CB 1.433 70.310 68.868 0.014 0.000 1.191 454 T HN 2.729 nan 8.240 nan 0.000 0.508 455 G N 0.907 109.731 108.800 0.039 0.000 2.515 455 G HA2 0.045 4.004 3.960 -0.001 0.000 0.686 455 G HA3 0.045 4.004 3.960 -0.001 0.000 0.686 455 G C -0.232 174.692 174.900 0.039 0.000 1.274 455 G CA -0.232 44.889 45.100 0.034 0.000 0.874 455 G HN 0.840 nan 8.290 nan 0.000 0.631 456 K N 0.389 120.808 120.400 0.031 0.000 2.352 456 K HA 0.411 4.731 4.320 -0.001 0.000 0.194 456 K C 1.740 178.357 176.600 0.029 0.000 1.038 456 K CA 0.675 56.979 56.287 0.028 0.000 1.023 456 K CB 0.434 32.946 32.500 0.020 0.000 0.840 456 K HN 1.957 nan 8.250 nan 0.000 0.519 457 G N 2.441 111.263 108.800 0.037 0.000 2.598 457 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.269 457 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.269 457 G C -0.668 174.251 174.900 0.032 0.000 1.289 457 G CA 0.033 45.157 45.100 0.040 0.000 0.926 457 G HN 0.242 nan 8.290 nan 0.000 0.567 458 K N -0.221 120.197 120.400 0.030 0.000 2.522 458 K HA 0.556 4.875 4.320 -0.001 0.000 0.275 458 K C -3.085 173.520 176.600 0.008 0.000 1.006 458 K CA -1.804 54.499 56.287 0.027 0.000 0.890 458 K CB 2.602 35.131 32.500 0.048 0.000 1.475 458 K HN 0.359 nan 8.250 nan 0.000 0.441 459 P HA 0.115 nan 4.420 nan 0.000 0.281 459 P C -0.730 176.576 177.300 0.009 0.000 1.252 459 P CA -0.441 62.656 63.100 -0.004 0.000 0.778 459 P CB 0.996 32.699 31.700 0.005 0.000 0.895 460 V N 0.981 120.884 119.914 -0.017 0.000 2.914 460 V HA 0.654 4.773 4.120 -0.001 0.000 0.314 460 V C -0.162 175.948 176.094 0.027 0.000 1.084 460 V CA -1.081 61.232 62.300 0.022 0.000 0.963 460 V CB 1.939 33.765 31.823 0.005 0.000 1.025 460 V HN 0.533 nan 8.190 nan 0.000 0.432 461 N N 2.669 121.412 118.700 0.073 0.000 2.418 461 N HA 0.227 4.967 4.740 -0.001 0.000 0.283 461 N C 0.502 176.054 175.510 0.070 0.000 1.267 461 N CA -0.115 52.970 53.050 0.058 0.000 0.975 461 N CB -0.216 38.307 38.487 0.059 0.000 1.167 461 N HN 0.812 nan 8.380 nan 0.000 0.581 462 N N -1.076 117.653 118.700 0.049 0.000 2.434 462 N HA -0.036 4.704 4.740 -0.001 0.000 0.196 462 N C -0.500 175.037 175.510 0.045 0.000 1.183 462 N CA 0.271 53.346 53.050 0.041 0.000 0.849 462 N CB -0.002 38.497 38.487 0.019 0.000 0.992 462 N HN 0.439 nan 8.380 nan 0.000 0.460 463 K N 0.131 120.573 120.400 0.071 0.000 3.167 463 K HA 0.050 4.370 4.320 -0.001 0.000 0.208 463 K C 0.117 176.784 176.600 0.112 0.000 1.159 463 K CA -0.583 55.736 56.287 0.054 0.000 1.018 463 K CB -0.200 32.319 32.500 0.031 0.000 0.927 463 K HN 0.158 nan 8.250 nan 0.000 0.476 464 W N 1.136 122.412 121.300 -0.039 0.000 2.335 464 W HA -0.169 4.491 4.660 -0.001 0.000 0.311 464 W C 0.684 177.206 176.519 0.006 0.000 1.213 464 W CA 1.313 58.661 57.345 0.004 0.000 1.274 464 W CB -0.053 29.431 29.460 0.042 0.000 1.148 464 W HN 0.136 nan 8.180 nan 0.000 0.498 465 L N 1.040 122.133 121.223 -0.218 0.000 2.629 465 L HA 0.072 4.411 4.340 -0.001 0.000 0.230 465 L C 1.441 178.205 176.870 -0.176 0.000 1.151 465 L CA 0.292 54.864 54.840 -0.447 0.000 0.924 465 L CB -1.053 40.627 42.059 -0.633 0.000 1.137 465 L HN 0.175 nan 8.230 nan 0.000 0.457 466 N N 0.731 119.385 118.700 -0.077 0.000 2.300 466 N HA -0.133 4.607 4.740 -0.001 0.000 0.179 466 N C 1.433 176.945 175.510 0.003 0.000 1.016 466 N CA 0.487 53.527 53.050 -0.016 0.000 0.876 466 N CB 0.157 38.643 38.487 -0.003 0.000 0.979 466 N HN 0.320 nan 8.380 nan 0.000 0.432 467 N N 1.073 119.772 118.700 -0.001 0.000 2.346 467 N HA 0.083 4.822 4.740 -0.001 0.000 0.225 467 N C 0.326 175.844 175.510 0.014 0.000 1.144 467 N CA -0.080 52.980 53.050 0.016 0.000 0.837 467 N CB 0.342 38.847 38.487 0.029 0.000 1.069 467 N HN 0.064 nan 8.380 nan 0.000 0.487 468 A N -0.687 122.140 122.820 0.011 0.000 2.238 468 A HA 0.257 4.577 4.320 -0.001 0.000 0.208 468 A C 1.843 179.472 177.584 0.075 0.000 1.177 468 A CA 0.544 52.605 52.037 0.040 0.000 0.804 468 A CB -0.309 18.725 19.000 0.057 0.000 0.823 468 A HN 0.395 nan 8.150 nan 0.000 0.482 469 G N -0.946 107.889 108.800 0.059 0.000 2.939 469 G HA2 0.201 4.160 3.960 -0.001 0.000 0.210 469 G HA3 0.201 4.160 3.960 -0.001 0.000 0.210 469 G C 0.626 175.543 174.900 0.029 0.000 1.160 469 G CA -0.020 45.106 45.100 0.044 0.000 0.770 469 G HN 0.379 nan 8.290 nan 0.000 0.543 470 K N 0.223 120.639 120.400 0.027 0.000 2.340 470 K HA 0.317 4.636 4.320 -0.001 0.000 0.244 470 K C 0.036 176.646 176.600 0.017 0.000 0.973 470 K CA -0.805 55.493 56.287 0.019 0.000 0.828 470 K CB 1.764 34.277 32.500 0.021 0.000 1.226 470 K HN -0.066 nan 8.250 nan 0.000 0.437 471 D N 0.309 120.716 120.400 0.011 0.000 3.698 471 D HA -0.323 4.317 4.640 -0.001 0.000 0.157 471 D C 0.943 177.244 176.300 0.002 0.000 0.888 471 D CA 1.740 55.745 54.000 0.009 0.000 0.917 471 D CB -0.283 40.528 40.800 0.018 0.000 0.441 471 D HN 0.423 nan 8.370 nan 0.000 0.390 472 L N 1.459 122.692 121.223 0.017 0.000 2.612 472 L HA 0.297 4.637 4.340 -0.001 0.000 0.230 472 L C 1.455 178.353 176.870 0.046 0.000 1.140 472 L CA 0.603 55.458 54.840 0.025 0.000 0.896 472 L CB -0.330 41.767 42.059 0.064 0.000 1.065 472 L HN 0.686 nan 8.230 nan 0.000 0.447 473 G N -0.428 108.397 108.800 0.040 0.000 2.582 473 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.222 473 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.222 473 G C -0.471 174.459 174.900 0.049 0.000 1.311 473 G CA -0.458 44.667 45.100 0.041 0.000 0.915 473 G HN 0.131 nan 8.290 nan 0.000 0.528 474 S N 2.587 118.300 115.700 0.021 0.000 2.565 474 S HA 0.659 5.129 4.470 -0.001 0.000 0.274 474 S C -1.949 172.782 174.600 0.218 0.000 1.309 474 S CA -0.604 57.647 58.200 0.086 0.000 1.043 474 S CB 1.717 64.844 63.200 -0.122 0.000 0.939 474 S HN 0.766 nan 8.310 nan 0.000 0.504 475 P HA 0.125 nan 4.420 nan 0.000 0.273 475 P C -0.376 177.160 177.300 0.393 0.000 1.250 475 P CA -0.529 62.731 63.100 0.267 0.000 0.793 475 P CB 0.360 32.174 31.700 0.191 0.000 1.011 476 V N 3.339 123.395 119.914 0.236 0.000 2.540 476 V HA 0.028 4.147 4.120 -0.001 0.000 0.297 476 V C -1.784 174.359 176.094 0.082 0.000 1.024 476 V CA -0.661 61.764 62.300 0.209 0.000 1.105 476 V CB -0.279 31.622 31.823 0.130 0.000 0.938 476 V HN 0.587 nan 8.190 nan 0.000 0.482 477 P HA 0.133 nan 4.420 nan 0.000 0.272 477 P C 0.239 177.481 177.300 -0.096 0.000 1.223 477 P CA -0.365 62.620 63.100 -0.192 0.000 0.784 477 P CB 0.565 31.983 31.700 -0.470 0.000 0.923 478 D N 3.197 123.554 120.400 -0.072 0.000 2.097 478 D HA -0.197 4.443 4.640 -0.001 0.000 0.195 478 D C 1.379 177.652 176.300 -0.045 0.000 0.989 478 D CA 1.649 55.626 54.000 -0.038 0.000 0.827 478 D CB -0.773 40.013 40.800 -0.023 0.000 0.966 478 D HN 0.284 nan 8.370 nan 0.000 0.456 479 R N 0.086 120.543 120.500 -0.072 0.000 2.117 479 R HA -0.093 4.246 4.340 -0.001 0.000 0.243 479 R C 2.388 178.644 176.300 -0.074 0.000 1.143 479 R CA 1.319 57.376 56.100 -0.071 0.000 0.968 479 R CB -0.302 29.946 30.300 -0.087 0.000 0.863 479 R HN 0.290 nan 8.270 nan 0.000 0.444 480 I N 0.556 121.064 120.570 -0.103 0.000 2.193 480 I HA -0.121 4.049 4.170 -0.001 0.000 0.240 480 I C 2.596 178.706 176.117 -0.011 0.000 1.084 480 I CA 1.245 62.487 61.300 -0.097 0.000 1.365 480 I CB -1.618 36.284 38.000 -0.164 0.000 1.064 480 I HN 0.139 nan 8.210 nan 0.000 0.410 481 A N 1.944 124.777 122.820 0.022 0.000 1.896 481 A HA -0.298 4.022 4.320 -0.001 0.000 0.220 481 A C 2.085 179.701 177.584 0.054 0.000 1.206 481 A CA 2.465 54.541 52.037 0.064 0.000 0.647 481 A CB -1.077 17.958 19.000 0.060 0.000 0.828 481 A HN 0.488 nan 8.150 nan 0.000 0.455 482 N N -0.029 118.684 118.700 0.022 0.000 2.132 482 N HA -0.163 4.576 4.740 -0.001 0.000 0.191 482 N C 1.542 177.068 175.510 0.027 0.000 1.015 482 N CA 1.643 54.705 53.050 0.020 0.000 0.864 482 N CB -0.270 38.218 38.487 0.001 0.000 1.006 482 N HN 0.510 nan 8.380 nan 0.000 0.430 483 K N 0.691 121.103 120.400 0.019 0.000 2.076 483 K HA 0.107 4.426 4.320 -0.001 0.000 0.204 483 K C 2.232 178.866 176.600 0.055 0.000 1.051 483 K CA 0.260 56.556 56.287 0.016 0.000 0.949 483 K CB -0.409 32.082 32.500 -0.014 0.000 0.726 483 K HN 0.230 nan 8.250 nan 0.000 0.443 484 L N 1.343 122.628 121.223 0.104 0.000 2.156 484 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 484 L C 2.616 179.650 176.870 0.274 0.000 1.095 484 L CA 0.844 55.819 54.840 0.224 0.000 0.770 484 L CB -0.267 41.955 42.059 0.271 0.000 0.914 484 L HN 0.205 nan 8.230 nan 0.000 0.439 485 R N -0.600 120.010 120.500 0.184 0.000 2.235 485 R HA -0.115 4.225 4.340 -0.001 0.000 0.213 485 R C 0.796 177.157 176.300 0.101 0.000 1.059 485 R CA 1.185 57.383 56.100 0.163 0.000 0.997 485 R CB -0.381 29.994 30.300 0.125 0.000 0.884 485 R HN 0.229 nan 8.270 nan 0.000 0.462 486 D N 0.958 121.396 120.400 0.064 0.000 2.378 486 D HA 0.016 4.656 4.640 -0.001 0.000 0.227 486 D C -0.145 176.141 176.300 -0.023 0.000 1.012 486 D CA 0.888 54.900 54.000 0.020 0.000 0.905 486 D CB 0.207 41.011 40.800 0.007 0.000 0.895 486 D HN 0.351 nan 8.370 nan 0.000 0.532 487 K N 0.580 120.950 120.400 -0.049 0.000 2.238 487 K HA 0.376 4.695 4.320 -0.001 0.000 0.239 487 K C 0.178 176.564 176.600 -0.356 0.000 0.987 487 K CA -0.786 55.356 56.287 -0.241 0.000 0.857 487 K CB 1.926 34.202 32.500 -0.374 0.000 1.154 487 K HN -0.008 nan 8.250 nan 0.000 0.439 488 E N 1.275 121.208 120.200 -0.444 0.000 2.207 488 E HA 0.449 4.798 4.350 -0.001 0.000 0.270 488 E C -0.950 175.278 176.600 -0.620 0.000 0.927 488 E CA -0.728 55.447 56.400 -0.374 0.000 0.799 488 E CB 1.095 30.724 29.700 -0.119 0.000 1.172 488 E HN 0.241 nan 8.360 nan 0.000 0.404 489 F N 0.539 120.593 119.950 0.174 0.000 2.631 489 F HA 0.484 5.010 4.527 -0.001 0.000 0.350 489 F C 1.060 176.972 175.800 0.186 0.000 1.080 489 F CA -1.090 57.034 58.000 0.207 0.000 1.026 489 F CB 1.321 40.520 39.000 0.331 0.000 1.347 489 F HN 0.336 nan 8.300 nan 0.000 0.501 490 K N -0.435 120.190 120.400 0.374 0.000 2.477 490 K HA 0.304 4.623 4.320 -0.001 0.000 0.208 490 K C -0.960 175.789 176.600 0.248 0.000 1.117 490 K CA 0.117 56.549 56.287 0.242 0.000 1.039 490 K CB 0.961 33.554 32.500 0.155 0.000 0.937 490 K HN 0.691 nan 8.250 nan 0.000 0.570 491 S N -2.137 113.747 115.700 0.307 0.000 2.683 491 S HA 0.136 4.605 4.470 -0.001 0.000 0.264 491 S C -0.157 174.543 174.600 0.167 0.000 1.066 491 S CA -0.887 57.473 58.200 0.268 0.000 0.846 491 S CB -0.231 63.080 63.200 0.185 0.000 1.114 491 S HN -0.042 nan 8.310 nan 0.000 0.476 492 F N 1.527 121.468 119.950 -0.015 0.000 2.293 492 F HA 0.031 4.558 4.527 -0.001 0.000 0.300 492 F C 1.965 177.737 175.800 -0.045 0.000 1.086 492 F CA 1.844 59.732 58.000 -0.186 0.000 1.375 492 F CB -0.170 38.744 39.000 -0.143 0.000 1.045 492 F HN 0.743 nan 8.300 nan 0.000 0.516 493 D N 0.329 120.775 120.400 0.077 0.000 2.081 493 D HA -0.225 4.414 4.640 -0.001 0.000 0.194 493 D C 1.863 178.161 176.300 -0.003 0.000 0.986 493 D CA 1.707 55.734 54.000 0.046 0.000 0.837 493 D CB -0.509 40.346 40.800 0.090 0.000 0.985 493 D HN 0.202 nan 8.370 nan 0.000 0.448 494 D N -0.473 119.964 120.400 0.061 0.000 2.191 494 D HA -0.221 4.419 4.640 -0.001 0.000 0.195 494 D C 1.945 178.312 176.300 0.112 0.000 1.003 494 D CA 0.639 54.708 54.000 0.115 0.000 0.867 494 D CB -0.439 40.479 40.800 0.198 0.000 0.926 494 D HN 0.172 nan 8.370 nan 0.000 0.450 495 F N 0.987 120.775 119.950 -0.269 0.000 2.171 495 F HA -0.072 4.455 4.527 -0.001 0.000 0.300 495 F C 2.358 177.902 175.800 -0.425 0.000 1.090 495 F CA 1.508 59.138 58.000 -0.616 0.000 1.293 495 F CB -0.219 38.006 39.000 -1.291 0.000 1.013 495 F HN -0.134 nan 8.300 nan 0.000 0.486 496 R N 0.682 120.929 120.500 -0.421 0.000 2.093 496 R HA -0.097 4.242 4.340 -0.001 0.000 0.224 496 R C 2.171 178.436 176.300 -0.058 0.000 1.101 496 R CA 1.171 57.069 56.100 -0.337 0.000 0.979 496 R CB -0.166 30.015 30.300 -0.199 0.000 0.877 496 R HN 0.250 nan 8.270 nan 0.000 0.441 497 K N 0.833 121.240 120.400 0.011 0.000 2.015 497 K HA -0.190 4.129 4.320 -0.001 0.000 0.216 497 K C 2.080 178.699 176.600 0.030 0.000 1.052 497 K CA 2.185 58.511 56.287 0.065 0.000 0.937 497 K CB -0.155 32.380 32.500 0.058 0.000 0.719 497 K HN 0.194 nan 8.250 nan 0.000 0.446 498 K N 0.369 120.762 120.400 -0.012 0.000 2.148 498 K HA -0.144 4.175 4.320 -0.001 0.000 0.204 498 K C 2.126 178.653 176.600 -0.121 0.000 1.050 498 K CA 1.073 57.351 56.287 -0.015 0.000 0.942 498 K CB -0.420 32.148 32.500 0.112 0.000 0.724 498 K HN 0.140 nan 8.250 nan 0.000 0.446 499 F N 0.859 120.521 119.950 -0.481 0.000 2.091 499 F HA -0.241 4.285 4.527 -0.001 0.000 0.299 499 F C 1.852 177.429 175.800 -0.373 0.000 1.103 499 F CA 1.593 59.233 58.000 -0.600 0.000 1.228 499 F CB -0.420 37.976 39.000 -1.007 0.000 0.984 499 F HN 0.026 nan 8.300 nan 0.000 0.477 500 W N 0.821 121.956 121.300 -0.275 0.000 2.443 500 W HA -0.044 4.615 4.660 -0.002 0.000 0.296 500 W C 2.405 178.752 176.519 -0.286 0.000 1.202 500 W CA 0.838 57.987 57.345 -0.326 0.000 1.312 500 W CB -0.476 28.919 29.460 -0.108 0.000 1.120 500 W HN -0.003 nan 8.180 nan 0.000 0.536 501 E N 0.510 120.724 120.200 0.023 0.000 2.132 501 E HA -0.307 4.042 4.350 -0.001 0.000 0.218 501 E C 1.813 178.352 176.600 -0.101 0.000 1.058 501 E CA 1.806 58.181 56.400 -0.041 0.000 0.882 501 E CB -0.434 29.250 29.700 -0.027 0.000 0.774 501 E HN 0.295 nan 8.360 nan 0.000 0.467 502 E N 0.307 120.405 120.200 -0.170 0.000 2.152 502 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 502 E C 2.366 178.831 176.600 -0.225 0.000 0.983 502 E CA 0.398 56.690 56.400 -0.179 0.000 0.818 502 E CB -0.115 29.474 29.700 -0.184 0.000 0.758 502 E HN 0.119 nan 8.360 nan 0.000 0.467 503 V N 1.967 121.681 119.914 -0.333 0.000 2.324 503 V HA -0.288 3.831 4.120 -0.001 0.000 0.250 503 V C 2.532 178.547 176.094 -0.132 0.000 1.060 503 V CA 2.242 64.376 62.300 -0.276 0.000 1.042 503 V CB -0.748 30.925 31.823 -0.250 0.000 0.650 503 V HN 0.335 nan 8.190 nan 0.000 0.450 504 S N -0.222 115.413 115.700 -0.108 0.000 2.496 504 S HA -0.052 4.417 4.470 -0.001 0.000 0.224 504 S C 1.635 176.204 174.600 -0.051 0.000 0.996 504 S CA 0.486 58.641 58.200 -0.076 0.000 0.927 504 S CB -0.261 62.892 63.200 -0.077 0.000 0.774 504 S HN 0.707 nan 8.310 nan 0.000 0.524 505 K N 1.216 121.578 120.400 -0.063 0.000 2.426 505 K HA 0.149 4.468 4.320 -0.001 0.000 0.193 505 K C 0.095 176.665 176.600 -0.049 0.000 1.028 505 K CA 0.168 56.425 56.287 -0.050 0.000 1.047 505 K CB -0.057 32.413 32.500 -0.050 0.000 0.821 505 K HN 0.370 nan 8.250 nan 0.000 0.513 506 D N 2.468 122.831 120.400 -0.063 0.000 2.280 506 D HA 0.059 4.698 4.640 -0.001 0.000 0.243 506 D C -1.626 174.655 176.300 -0.031 0.000 1.129 506 D CA -2.293 51.670 54.000 -0.062 0.000 0.848 506 D CB 1.677 42.414 40.800 -0.105 0.000 1.107 506 D HN -0.123 nan 8.370 nan 0.000 0.471 507 P HA -0.122 nan 4.420 nan 0.000 0.221 507 P C 0.555 177.857 177.300 0.004 0.000 1.145 507 P CA 0.947 64.044 63.100 -0.005 0.000 0.795 507 P CB 0.587 32.282 31.700 -0.009 0.000 0.775 508 E N -1.545 118.648 120.200 -0.011 0.000 2.476 508 E HA 0.092 4.442 4.350 -0.001 0.000 0.199 508 E C 1.594 178.202 176.600 0.013 0.000 1.021 508 E CA 0.099 56.496 56.400 -0.006 0.000 0.907 508 E CB 0.063 29.747 29.700 -0.025 0.000 0.974 508 E HN 0.223 nan 8.360 nan 0.000 0.489 509 L N 0.647 121.883 121.223 0.021 0.000 2.265 509 L HA -0.000 4.339 4.340 -0.001 0.000 0.195 509 L C 2.464 179.493 176.870 0.264 0.000 1.083 509 L CA 1.394 56.308 54.840 0.123 0.000 0.798 509 L CB -1.702 40.371 42.059 0.024 0.000 0.989 509 L HN 0.050 nan 8.230 nan 0.000 0.472 510 S N 1.716 117.523 115.700 0.178 0.000 2.414 510 S HA -0.357 4.112 4.470 -0.001 0.000 0.241 510 S C 1.764 176.494 174.600 0.217 0.000 1.079 510 S CA 2.185 60.500 58.200 0.191 0.000 1.087 510 S CB -0.932 62.313 63.200 0.075 0.000 0.927 510 S HN 0.630 nan 8.310 nan 0.000 0.456 511 K N 1.007 121.488 120.400 0.134 0.000 2.442 511 K HA 0.027 4.347 4.320 -0.001 0.000 0.198 511 K C 1.792 178.424 176.600 0.053 0.000 1.042 511 K CA 1.162 57.499 56.287 0.083 0.000 0.958 511 K CB -0.313 32.213 32.500 0.043 0.000 0.766 511 K HN 0.536 nan 8.250 nan 0.000 0.474 512 Q N 0.077 119.905 119.800 0.047 0.000 2.280 512 Q HA 0.196 4.535 4.340 -0.001 0.000 0.202 512 Q C -0.984 174.711 176.000 -0.508 0.000 0.903 512 Q CA -0.040 55.634 55.803 -0.216 0.000 0.948 512 Q CB 0.176 28.746 28.738 -0.280 0.000 1.058 512 Q HN 0.211 nan 8.270 nan 0.000 0.493 513 F N -0.021 119.952 119.950 0.038 0.000 2.561 513 F HA 0.212 4.739 4.527 -0.001 0.000 0.313 513 F C 0.372 176.181 175.800 0.016 0.000 1.126 513 F CA -1.323 56.693 58.000 0.026 0.000 0.918 513 F CB 1.492 40.508 39.000 0.026 0.000 1.199 513 F HN -0.163 nan 8.300 nan 0.000 0.444 514 S N 3.009 118.819 115.700 0.183 0.000 2.537 514 S HA -0.042 4.427 4.470 -0.001 0.000 0.280 514 S C 1.563 176.224 174.600 0.101 0.000 1.335 514 S CA -0.318 57.950 58.200 0.113 0.000 1.025 514 S CB 0.763 64.017 63.200 0.091 0.000 0.836 514 S HN 0.844 nan 8.310 nan 0.000 0.523 515 R N 2.623 123.159 120.500 0.059 0.000 2.075 515 R HA -0.125 4.214 4.340 -0.001 0.000 0.232 515 R C 1.744 178.056 176.300 0.021 0.000 1.126 515 R CA 2.365 58.486 56.100 0.036 0.000 0.963 515 R CB -1.592 28.723 30.300 0.025 0.000 0.858 515 R HN 0.919 nan 8.270 nan 0.000 0.435 516 N N 0.648 119.361 118.700 0.021 0.000 2.205 516 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 516 N C 1.486 176.994 175.510 -0.003 0.000 1.015 516 N CA 1.327 54.381 53.050 0.007 0.000 0.862 516 N CB -0.161 38.330 38.487 0.007 0.000 0.986 516 N HN 0.256 nan 8.380 nan 0.000 0.429 517 N N 0.800 119.512 118.700 0.020 0.000 2.216 517 N HA -0.027 4.712 4.740 -0.001 0.000 0.183 517 N C 0.985 176.436 175.510 -0.098 0.000 1.017 517 N CA 0.829 53.867 53.050 -0.021 0.000 0.861 517 N CB -0.277 38.248 38.487 0.064 0.000 0.986 517 N HN 0.348 nan 8.380 nan 0.000 0.428 518 N N 0.283 118.957 118.700 -0.044 0.000 2.244 518 N HA -0.139 4.600 4.740 -0.001 0.000 0.183 518 N C 1.102 176.578 175.510 -0.056 0.000 1.016 518 N CA 0.890 53.903 53.050 -0.063 0.000 0.866 518 N CB -0.065 38.418 38.487 -0.007 0.000 0.980 518 N HN 0.289 nan 8.380 nan 0.000 0.430 519 D N 0.687 121.064 120.400 -0.038 0.000 2.178 519 D HA -0.061 4.578 4.640 -0.001 0.000 0.202 519 D C 1.935 178.205 176.300 -0.050 0.000 0.974 519 D CA 0.947 54.925 54.000 -0.035 0.000 0.841 519 D CB 0.258 41.045 40.800 -0.020 0.000 0.953 519 D HN 0.127 nan 8.370 nan 0.000 0.478 520 R N -0.658 119.797 120.500 -0.074 0.000 2.062 520 R HA -0.012 4.327 4.340 -0.001 0.000 0.231 520 R C 2.503 178.739 176.300 -0.108 0.000 1.136 520 R CA 1.403 57.446 56.100 -0.095 0.000 0.948 520 R CB -0.186 30.037 30.300 -0.128 0.000 0.845 520 R HN 0.317 nan 8.270 nan 0.000 0.430 521 M N 0.712 120.225 119.600 -0.144 0.000 2.117 521 M HA -0.180 4.299 4.480 -0.001 0.000 0.262 521 M C 2.351 178.624 176.300 -0.046 0.000 1.065 521 M CA 1.447 56.679 55.300 -0.113 0.000 1.114 521 M CB -0.394 32.106 32.600 -0.166 0.000 1.361 521 M HN 0.063 nan 8.290 nan 0.000 0.408 522 K N 1.372 121.743 120.400 -0.050 0.000 2.144 522 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 522 K C 1.269 177.859 176.600 -0.017 0.000 1.047 522 K CA 2.026 58.294 56.287 -0.030 0.000 0.927 522 K CB -0.209 32.274 32.500 -0.028 0.000 0.716 522 K HN 0.435 nan 8.250 nan 0.000 0.454 523 V N -3.065 116.839 119.914 -0.017 0.000 3.342 523 V HA 0.404 4.523 4.120 -0.001 0.000 0.322 523 V C 0.704 176.806 176.094 0.013 0.000 1.370 523 V CA 0.286 62.584 62.300 -0.004 0.000 1.170 523 V CB -0.137 31.681 31.823 -0.008 0.000 1.101 523 V HN 0.426 nan 8.190 nan 0.000 0.442 524 G N 0.450 109.268 108.800 0.029 0.000 2.141 524 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.242 524 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.242 524 G C 0.086 175.034 174.900 0.080 0.000 0.982 524 G CA 0.329 45.478 45.100 0.082 0.000 0.662 524 G HN 0.637 nan 8.290 nan 0.000 0.527 525 K N 0.616 121.007 120.400 -0.015 0.000 2.143 525 K HA 0.700 5.019 4.320 -0.001 0.000 0.272 525 K C 0.755 177.165 176.600 -0.317 0.000 1.001 525 K CA 0.071 56.303 56.287 -0.092 0.000 0.915 525 K CB 1.471 33.919 32.500 -0.086 0.000 1.047 525 K HN 0.477 nan 8.250 nan 0.000 0.458 526 A N 4.245 126.790 122.820 -0.459 0.000 2.407 526 A HA 0.304 4.623 4.320 -0.001 0.000 0.248 526 A C -2.192 175.016 177.584 -0.627 0.000 1.082 526 A CA -1.290 50.140 52.037 -1.012 0.000 0.785 526 A CB -0.266 18.329 19.000 -0.675 0.000 1.020 526 A HN 0.446 nan 8.150 nan 0.000 0.489 527 P HA 0.106 nan 4.420 nan 0.000 0.271 527 P C -0.635 176.661 177.300 -0.008 0.000 1.216 527 P CA -0.071 62.838 63.100 -0.318 0.000 0.776 527 P CB 0.504 31.981 31.700 -0.372 0.000 0.881 528 K N 1.643 122.049 120.400 0.009 0.000 2.326 528 K HA 0.180 4.499 4.320 -0.001 0.000 0.275 528 K C 0.960 177.594 176.600 0.057 0.000 1.018 528 K CA 0.087 56.375 56.287 0.002 0.000 0.962 528 K CB 0.386 32.876 32.500 -0.017 0.000 0.953 528 K HN 0.521 nan 8.250 nan 0.000 0.475 529 T N 0.081 114.540 114.554 -0.158 0.000 2.849 529 T HA 0.237 4.586 4.350 -0.001 0.000 0.284 529 T C 0.427 175.084 174.700 -0.072 0.000 1.004 529 T CA -0.807 61.153 62.100 -0.233 0.000 1.021 529 T CB 0.640 69.192 68.868 -0.526 0.000 1.013 529 T HN 0.453 nan 8.240 nan 0.000 0.527 530 R N 1.188 121.672 120.500 -0.027 0.000 2.697 530 R HA 0.142 4.482 4.340 -0.001 0.000 0.265 530 R C 2.057 178.328 176.300 -0.047 0.000 1.009 530 R CA 0.296 56.385 56.100 -0.020 0.000 1.099 530 R CB -0.221 30.079 30.300 -0.001 0.000 0.965 530 R HN 0.944 nan 8.270 nan 0.000 0.428 531 T N -0.468 114.067 114.554 -0.032 0.000 2.653 531 T HA -0.339 4.011 4.350 -0.001 0.000 0.268 531 T C 1.677 176.354 174.700 -0.039 0.000 1.035 531 T CA 1.920 63.999 62.100 -0.035 0.000 1.154 531 T CB -0.420 68.434 68.868 -0.023 0.000 0.862 531 T HN 0.806 nan 8.240 nan 0.000 0.441 532 Q N 2.001 121.782 119.800 -0.031 0.000 2.439 532 Q HA -0.101 4.238 4.340 -0.001 0.000 0.211 532 Q C 0.686 176.662 176.000 -0.040 0.000 0.978 532 Q CA 1.565 57.350 55.803 -0.029 0.000 0.897 532 Q CB -0.729 27.998 28.738 -0.019 0.000 0.956 532 Q HN 0.822 nan 8.270 nan 0.000 0.483 533 D N -0.225 120.139 120.400 -0.061 0.000 2.424 533 D HA 0.172 4.811 4.640 -0.001 0.000 0.220 533 D C -0.272 175.963 176.300 -0.108 0.000 1.150 533 D CA -0.407 53.543 54.000 -0.084 0.000 0.831 533 D CB 0.506 41.248 40.800 -0.095 0.000 0.981 533 D HN -0.047 nan 8.370 nan 0.000 0.500 534 V N 0.597 120.459 119.914 -0.087 0.000 2.740 534 V HA 0.248 4.367 4.120 -0.001 0.000 0.303 534 V C 0.403 176.465 176.094 -0.053 0.000 1.054 534 V CA 0.109 62.364 62.300 -0.075 0.000 1.106 534 V CB 1.426 33.214 31.823 -0.059 0.000 0.957 534 V HN 0.299 nan 8.190 nan 0.000 0.486 535 S N 2.990 118.662 115.700 -0.047 0.000 2.736 535 S HA 0.635 5.104 4.470 -0.001 0.000 0.285 535 S C 0.244 174.828 174.600 -0.028 0.000 1.163 535 S CA 0.372 58.553 58.200 -0.033 0.000 1.025 535 S CB 0.707 63.891 63.200 -0.028 0.000 1.030 535 S HN 1.733 nan 8.310 nan 0.000 0.486 536 G N 4.990 113.775 108.800 -0.024 0.000 2.611 536 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.301 536 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.301 536 G C 0.173 175.060 174.900 -0.021 0.000 1.233 536 G CA 0.511 45.599 45.100 -0.020 0.000 0.993 536 G HN 0.727 nan 8.290 nan 0.000 0.553 537 K N 1.217 121.607 120.400 -0.017 0.000 2.627 537 K HA 0.197 4.516 4.320 -0.001 0.000 0.212 537 K C 0.709 177.300 176.600 -0.016 0.000 1.041 537 K CA 0.038 56.316 56.287 -0.015 0.000 1.205 537 K CB 0.161 32.655 32.500 -0.010 0.000 0.936 537 K HN 0.262 nan 8.250 nan 0.000 0.489 538 R N 0.535 121.021 120.500 -0.022 0.000 2.310 538 R HA 0.081 4.420 4.340 -0.001 0.000 0.316 538 R C 0.631 176.901 176.300 -0.049 0.000 1.004 538 R CA -0.047 56.039 56.100 -0.023 0.000 0.900 538 R CB 1.010 31.302 30.300 -0.014 0.000 1.152 538 R HN 0.152 nan 8.270 nan 0.000 0.513 539 T N -2.984 111.536 114.554 -0.056 0.000 2.969 539 T HA 0.146 4.495 4.350 -0.001 0.000 0.258 539 T C 0.615 175.243 174.700 -0.120 0.000 0.962 539 T CA -0.206 61.843 62.100 -0.085 0.000 0.903 539 T CB 0.507 69.339 68.868 -0.061 0.000 1.177 539 T HN 0.233 nan 8.240 nan 0.000 0.511 540 S N 1.270 116.915 115.700 -0.093 0.000 2.652 540 S HA 0.659 5.128 4.470 -0.001 0.000 0.270 540 S C -0.419 174.113 174.600 -0.113 0.000 1.243 540 S CA -0.743 57.403 58.200 -0.090 0.000 0.999 540 S CB 0.299 63.471 63.200 -0.047 0.000 0.973 540 S HN 0.270 nan 8.310 nan 0.000 0.544 541 F N 1.678 121.598 119.950 -0.051 0.000 2.496 541 F HA 0.166 4.692 4.527 -0.001 0.000 0.344 541 F C 1.288 177.171 175.800 0.139 0.000 1.155 541 F CA 0.407 58.431 58.000 0.040 0.000 1.302 541 F CB 0.417 39.451 39.000 0.057 0.000 1.159 541 F HN 0.505 nan 8.300 nan 0.000 0.595 542 E N 2.582 122.980 120.200 0.330 0.000 2.227 542 E HA 0.438 4.787 4.350 -0.001 0.000 0.268 542 E C -1.182 175.508 176.600 0.150 0.000 0.907 542 E CA -0.884 55.638 56.400 0.204 0.000 0.786 542 E CB 2.090 31.842 29.700 0.086 0.000 1.191 542 E HN 0.385 nan 8.360 nan 0.000 0.411 543 L N 2.791 124.084 121.223 0.117 0.000 2.265 543 L HA 0.293 4.632 4.340 -0.001 0.000 0.288 543 L C -0.140 176.724 176.870 -0.010 0.000 1.058 543 L CA -0.518 54.347 54.840 0.041 0.000 0.809 543 L CB 0.183 42.287 42.059 0.075 0.000 1.179 543 L HN 0.493 nan 8.230 nan 0.000 0.429 544 H N 3.177 122.153 119.070 -0.156 0.000 2.458 544 H HA 0.614 5.169 4.556 -0.001 0.000 0.330 544 H C -0.673 174.680 175.328 0.042 0.000 1.111 544 H CA -0.579 55.418 56.048 -0.085 0.000 1.245 544 H CB 1.704 31.417 29.762 -0.080 0.000 1.456 544 H HN 0.628 nan 8.280 nan 0.000 0.488 545 A N 4.817 127.252 122.820 -0.642 0.000 2.399 545 A HA 0.217 4.536 4.320 -0.001 0.000 0.327 545 A C 0.718 177.934 177.584 -0.614 0.000 1.367 545 A CA -0.641 51.086 52.037 -0.518 0.000 0.842 545 A CB 0.260 19.053 19.000 -0.345 0.000 1.142 545 A HN 0.891 nan 8.150 nan 0.000 0.495 546 E N 1.544 121.465 120.200 -0.464 0.000 2.463 546 E HA -0.099 4.250 4.350 -0.001 0.000 0.201 546 E C 0.646 177.171 176.600 -0.125 0.000 1.045 546 E CA 0.971 57.258 56.400 -0.188 0.000 0.872 546 E CB -0.004 29.684 29.700 -0.020 0.000 0.797 546 E HN 0.829 nan 8.360 nan 0.000 0.538 556 Y N 2.118 122.315 120.300 -0.171 0.000 2.568 556 Y HA 0.288 4.837 4.550 -0.002 0.000 0.338 556 Y C 0.603 176.355 175.900 -0.246 0.000 1.245 556 Y CA -0.326 57.574 58.100 -0.334 0.000 1.667 556 Y CB 0.113 38.094 38.460 -0.798 0.000 1.568 556 Y HN 0.641 nan 8.280 nan 0.000 0.471 557 D N 3.690 124.060 120.400 -0.051 0.000 2.385 557 D HA -0.013 4.627 4.640 -0.001 0.000 0.260 557 D C 0.869 177.151 176.300 -0.031 0.000 1.326 557 D CA 0.286 54.264 54.000 -0.036 0.000 1.023 557 D CB 0.477 41.256 40.800 -0.035 0.000 1.083 557 D HN 0.548 nan 8.370 nan 0.000 0.517 558 M N 1.421 121.017 119.600 -0.007 0.000 2.629 558 M HA -0.096 4.383 4.480 -0.001 0.000 0.257 558 M C 0.742 177.059 176.300 0.028 0.000 1.071 558 M CA 0.682 55.997 55.300 0.025 0.000 1.077 558 M CB 0.165 32.818 32.600 0.089 0.000 1.423 558 M HN 0.283 nan 8.290 nan 0.000 0.508 559 D N 0.239 120.649 120.400 0.017 0.000 2.333 559 D HA 0.015 4.654 4.640 -0.001 0.000 0.208 559 D C 0.566 176.875 176.300 0.015 0.000 0.984 559 D CA 0.784 54.796 54.000 0.021 0.000 0.873 559 D CB 0.034 40.844 40.800 0.017 0.000 0.935 559 D HN 0.404 nan 8.370 nan 0.000 0.521 560 N N -0.511 118.187 118.700 -0.003 0.000 2.214 560 N HA 0.232 4.971 4.740 -0.001 0.000 0.214 560 N C -0.282 175.211 175.510 -0.028 0.000 1.132 560 N CA -0.013 53.028 53.050 -0.014 0.000 0.856 560 N CB 1.371 39.839 38.487 -0.032 0.000 1.020 560 N HN 0.046 nan 8.380 nan 0.000 0.509 561 I N 0.184 120.747 120.570 -0.012 0.000 2.562 561 I HA 0.409 4.578 4.170 -0.001 0.000 0.301 561 I C -0.012 176.115 176.117 0.017 0.000 1.003 561 I CA -0.573 60.719 61.300 -0.014 0.000 1.127 561 I CB 1.701 39.690 38.000 -0.019 0.000 1.304 561 I HN 0.010 nan 8.210 nan 0.000 0.446 562 S N 4.180 119.899 115.700 0.032 0.000 2.705 562 S HA 0.737 5.206 4.470 -0.001 0.000 0.280 562 S C -1.258 173.360 174.600 0.029 0.000 1.174 562 S CA -0.749 57.487 58.200 0.060 0.000 0.823 562 S CB 1.936 65.204 63.200 0.113 0.000 1.162 562 S HN 0.226 nan 8.310 nan 0.000 0.487 563 V N 1.791 121.735 119.914 0.051 0.000 2.409 563 V HA 0.735 4.854 4.120 -0.001 0.000 0.291 563 V C -0.364 175.771 176.094 0.069 0.000 1.020 563 V CA -0.426 61.905 62.300 0.051 0.000 0.848 563 V CB 0.897 32.726 31.823 0.011 0.000 0.990 563 V HN 1.074 nan 8.190 nan 0.000 0.430 564 V N 1.422 121.407 119.914 0.118 0.000 2.876 564 V HA 0.812 4.931 4.120 -0.001 0.000 0.312 564 V C 0.254 176.469 176.094 0.201 0.000 1.085 564 V CA -0.555 61.819 62.300 0.124 0.000 0.945 564 V CB 1.702 33.548 31.823 0.037 0.000 1.017 564 V HN 0.875 nan 8.190 nan 0.000 0.428 565 T N 0.714 115.360 114.554 0.153 0.000 2.748 565 T HA 0.395 4.744 4.350 -0.001 0.000 0.304 565 T C -1.790 172.925 174.700 0.025 0.000 1.041 565 T CA -0.637 61.453 62.100 -0.018 0.000 1.033 565 T CB 1.089 69.921 68.868 -0.061 0.000 0.995 565 T HN 0.581 nan 8.240 nan 0.000 0.536 566 P HA 0.141 nan 4.420 nan 0.000 0.216 566 P C 1.413 178.739 177.300 0.043 0.000 1.156 566 P CA 0.893 64.017 63.100 0.040 0.000 0.855 566 P CB 0.045 31.736 31.700 -0.015 0.000 0.786 567 K N -0.457 119.946 120.400 0.004 0.000 2.218 567 K HA -0.176 4.143 4.320 -0.001 0.000 0.205 567 K C 2.230 178.845 176.600 0.024 0.000 1.046 567 K CA 1.147 57.437 56.287 0.005 0.000 0.933 567 K CB -0.145 32.349 32.500 -0.010 0.000 0.728 567 K HN -0.077 nan 8.250 nan 0.000 0.454 568 R N 0.267 120.793 120.500 0.044 0.000 2.090 568 R HA -0.010 4.329 4.340 -0.001 0.000 0.219 568 R C 1.892 178.258 176.300 0.109 0.000 1.100 568 R CA 1.331 57.465 56.100 0.056 0.000 0.991 568 R CB -0.576 29.751 30.300 0.046 0.000 0.893 568 R HN 0.317 nan 8.270 nan 0.000 0.443 569 H N -0.002 119.075 119.070 0.012 0.000 2.267 569 H HA -0.191 4.365 4.556 -0.001 0.000 0.291 569 H C 1.545 176.915 175.328 0.069 0.000 1.094 569 H CA 1.833 57.909 56.048 0.046 0.000 1.227 569 H CB 0.112 29.915 29.762 0.067 0.000 1.351 569 H HN 0.086 nan 8.280 nan 0.000 0.483 570 I N 1.354 121.937 120.570 0.021 0.000 2.065 570 I HA -0.356 3.813 4.170 -0.001 0.000 0.236 570 I C 2.176 178.292 176.117 -0.002 0.000 1.028 570 I CA 1.593 62.874 61.300 -0.033 0.000 1.299 570 I CB -1.375 36.614 38.000 -0.018 0.000 1.015 570 I HN 0.366 nan 8.210 nan 0.000 0.396 571 D N 0.729 121.136 120.400 0.012 0.000 2.160 571 D HA -0.228 4.412 4.640 -0.001 0.000 0.189 571 D C 2.274 178.577 176.300 0.005 0.000 1.003 571 D CA 1.387 55.391 54.000 0.007 0.000 0.846 571 D CB -0.489 40.314 40.800 0.005 0.000 0.949 571 D HN 0.358 nan 8.370 nan 0.000 0.446 572 I N 0.539 121.110 120.570 0.002 0.000 2.093 572 I HA -0.363 3.806 4.170 -0.001 0.000 0.239 572 I C 2.294 178.381 176.117 -0.050 0.000 1.026 572 I CA 1.725 62.991 61.300 -0.057 0.000 1.295 572 I CB -0.362 37.567 38.000 -0.119 0.000 1.007 572 I HN 0.284 nan 8.210 nan 0.000 0.401 573 H N 0.604 119.616 119.070 -0.097 0.000 2.521 573 H HA -0.045 4.510 4.556 -0.001 0.000 0.286 573 H C 1.416 176.714 175.328 -0.051 0.000 1.034 573 H CA 0.705 56.711 56.048 -0.070 0.000 1.278 573 H CB -0.085 29.605 29.762 -0.119 0.000 1.386 573 H HN 0.497 nan 8.280 nan 0.000 0.567 574 R N 0.665 121.196 120.500 0.051 0.000 2.480 574 R HA 0.158 4.497 4.340 -0.001 0.000 0.277 574 R C 0.731 177.032 176.300 0.001 0.000 1.008 574 R CA 0.362 56.472 56.100 0.017 0.000 1.090 574 R CB -0.372 29.932 30.300 0.007 0.000 1.234 574 R HN 0.091 nan 8.270 nan 0.000 0.549 575 G N 2.119 110.914 108.800 -0.009 0.000 2.421 575 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.300 575 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.300 575 G C -0.468 174.423 174.900 -0.014 0.000 0.974 575 G CA 0.799 45.887 45.100 -0.020 0.000 1.062 575 G HN 0.514 nan 8.290 nan 0.000 0.514 576 K N 0.000 120.392 120.400 -0.013 0.000 2.780 576 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 576 K CA 0.000 56.282 56.287 -0.009 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