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 3gef_1_A DATA FIRST_RESID 435 DATA SEQUENCE STSGRVAVEE VDEEGKFVRL RNKSNEDQSM GNWQIKRQNG DDPLLTYWFP DATA SEQUENCE PKFTLKAGQV VTIWAAGAGA THSPPTDLVW KAQNTWGXGN SLRTALINST DATA SEQUENCE GEEVAMRKLV RSVTVVED 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 435 S HA 0.000 nan 4.470 nan 0.000 0.327 435 S C 0.000 174.583 174.600 -0.028 0.000 1.055 435 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 435 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 436 T N 0.323 114.867 114.554 -0.016 0.000 2.900 436 T HA 0.639 5.002 4.350 0.022 0.000 0.303 436 T C 0.482 175.194 174.700 0.021 0.000 1.142 436 T CA -0.149 61.948 62.100 -0.005 0.000 1.007 436 T CB 1.738 70.593 68.868 -0.021 0.000 1.156 436 T HN 0.725 nan 8.240 nan 0.000 0.490 437 S N 1.572 117.301 115.700 0.048 0.000 2.562 437 S HA 0.290 4.774 4.470 0.022 0.000 0.221 437 S C 1.568 176.196 174.600 0.047 0.000 0.975 437 S CA 0.504 58.731 58.200 0.045 0.000 0.918 437 S CB -0.239 62.993 63.200 0.052 0.000 0.772 437 S HN 1.582 nan 8.310 nan 0.000 0.531 438 G N 2.232 111.069 108.800 0.061 0.000 2.305 438 G HA2 -0.317 3.656 3.960 0.022 0.000 0.287 438 G HA3 -0.317 3.656 3.960 0.022 0.000 0.287 438 G C 0.719 175.654 174.900 0.059 0.000 1.036 438 G CA 0.458 45.592 45.100 0.057 0.000 0.887 438 G HN 0.492 nan 8.290 nan 0.000 0.505 439 R N -1.452 119.095 120.500 0.078 0.000 2.153 439 R HA 0.186 4.539 4.340 0.022 0.000 0.218 439 R C 0.919 177.241 176.300 0.038 0.000 1.072 439 R CA 1.019 57.146 56.100 0.045 0.000 0.990 439 R CB 0.365 30.681 30.300 0.026 0.000 0.889 439 R HN 0.380 nan 8.270 nan 0.000 0.452 440 V N 0.792 120.751 119.914 0.076 0.000 2.513 440 V HA 0.599 4.732 4.120 0.022 0.000 0.299 440 V C -0.175 175.960 176.094 0.069 0.000 1.035 440 V CA -0.923 61.413 62.300 0.060 0.000 0.889 440 V CB 1.590 33.452 31.823 0.065 0.000 0.988 440 V HN 0.182 nan 8.190 nan 0.000 0.440 441 A N 3.422 126.266 122.820 0.041 0.000 2.384 441 A HA 0.844 5.177 4.320 0.022 0.000 0.312 441 A C -0.749 176.848 177.584 0.021 0.000 1.113 441 A CA -0.641 51.413 52.037 0.029 0.000 0.779 441 A CB 1.817 20.824 19.000 0.013 0.000 1.307 441 A HN 0.652 nan 8.150 nan 0.000 0.436 442 V N 2.063 121.981 119.914 0.006 0.000 2.339 442 V HA 0.122 4.255 4.120 0.022 0.000 0.261 442 V C 1.200 177.275 176.094 -0.032 0.000 1.058 442 V CA 0.385 62.672 62.300 -0.022 0.000 0.897 442 V CB 0.261 32.058 31.823 -0.043 0.000 1.052 442 V HN 1.161 nan 8.190 nan 0.000 0.480 443 E N 3.768 123.951 120.200 -0.028 0.000 2.170 443 E HA 0.019 4.382 4.350 0.022 0.000 0.191 443 E C 0.732 177.317 176.600 -0.025 0.000 0.981 443 E CA 0.587 56.974 56.400 -0.022 0.000 0.830 443 E CB 0.531 30.223 29.700 -0.013 0.000 0.775 443 E HN 0.789 nan 8.360 nan 0.000 0.470 444 E N -0.408 119.771 120.200 -0.034 0.000 2.335 444 E HA 0.322 4.686 4.350 0.022 0.000 0.280 444 E C -1.917 174.616 176.600 -0.111 0.000 0.918 444 E CA -0.639 55.747 56.400 -0.024 0.000 0.765 444 E CB 2.329 32.083 29.700 0.090 0.000 1.218 444 E HN -0.078 nan 8.360 nan 0.000 0.425 445 V N 3.294 123.090 119.914 -0.196 0.000 2.444 445 V HA 0.182 4.315 4.120 0.022 0.000 0.294 445 V C -0.561 175.259 176.094 -0.457 0.000 1.022 445 V CA -0.860 61.219 62.300 -0.370 0.000 0.850 445 V CB 1.693 33.345 31.823 -0.285 0.000 0.992 445 V HN 0.732 nan 8.190 nan 0.000 0.426 446 D N 3.155 123.045 120.400 -0.849 0.000 2.383 446 D HA 0.099 4.752 4.640 0.022 0.000 0.252 446 D C 1.145 177.206 176.300 -0.397 0.000 1.166 446 D CA 0.244 53.748 54.000 -0.825 0.000 0.879 446 D CB 1.213 41.177 40.800 -1.393 0.000 1.164 446 D HN 0.646 nan 8.370 nan 0.000 0.462 447 E N 2.185 122.247 120.200 -0.231 0.000 2.338 447 E HA -0.127 4.237 4.350 0.022 0.000 0.197 447 E C 0.624 177.172 176.600 -0.087 0.000 1.007 447 E CA 0.704 57.029 56.400 -0.126 0.000 0.849 447 E CB 0.210 29.865 29.700 -0.076 0.000 0.774 447 E HN 0.619 nan 8.360 nan 0.000 0.506 448 E N -0.505 119.639 120.200 -0.093 0.000 2.419 448 E HA 0.100 4.463 4.350 0.022 0.000 0.190 448 E C 0.717 177.315 176.600 -0.002 0.000 1.040 448 E CA 0.138 56.522 56.400 -0.028 0.000 0.900 448 E CB 0.681 30.386 29.700 0.008 0.000 1.054 448 E HN 0.331 nan 8.360 nan 0.000 0.462 449 G N 1.889 110.666 108.800 -0.037 0.000 2.168 449 G HA2 -0.386 3.588 3.960 0.022 0.000 0.263 449 G HA3 -0.386 3.588 3.960 0.022 0.000 0.263 449 G C 0.972 175.993 174.900 0.202 0.000 0.977 449 G CA 0.828 45.978 45.100 0.084 0.000 0.659 449 G HN 0.290 nan 8.290 nan 0.000 0.533 450 K N -0.990 119.474 120.400 0.108 0.000 2.167 450 K HA 0.313 4.646 4.320 0.022 0.000 0.203 450 K C 0.853 177.746 176.600 0.489 0.000 1.052 450 K CA 1.390 57.888 56.287 0.351 0.000 0.956 450 K CB 0.058 32.848 32.500 0.483 0.000 0.735 450 K HN 0.844 nan 8.250 nan 0.000 0.451 451 F N -2.989 116.965 119.950 0.006 0.000 2.741 451 F HA 0.551 5.051 4.527 -0.044 0.000 0.313 451 F C -1.349 174.027 175.800 -0.707 0.000 1.153 451 F CA -1.549 56.250 58.000 -0.335 0.000 0.931 451 F CB 1.012 39.491 39.000 -0.867 0.000 1.335 451 F HN -0.437 nan 8.300 nan 0.000 0.460 452 V N 1.663 121.259 119.914 -0.530 0.000 2.709 452 V HA 0.652 4.785 4.120 0.022 0.000 0.308 452 V C -0.895 175.081 176.094 -0.196 0.000 1.062 452 V CA -0.778 61.178 62.300 -0.573 0.000 0.901 452 V CB 2.027 33.215 31.823 -1.058 0.000 1.003 452 V HN 0.928 nan 8.190 nan 0.000 0.425 453 R N 4.029 124.478 120.500 -0.085 0.000 2.562 453 R HA 0.801 5.154 4.340 0.022 0.000 0.298 453 R C -1.717 174.552 176.300 -0.052 0.000 0.961 453 R CA -0.577 55.477 56.100 -0.078 0.000 0.881 453 R CB 1.429 31.688 30.300 -0.068 0.000 1.159 453 R HN 0.702 nan 8.270 nan 0.000 0.450 454 L N 3.136 124.353 121.223 -0.011 0.000 2.333 454 L HA 0.656 5.009 4.340 0.022 0.000 0.269 454 L C -0.392 176.491 176.870 0.021 0.000 1.010 454 L CA -1.214 53.640 54.840 0.023 0.000 0.818 454 L CB 1.979 44.086 42.059 0.080 0.000 1.306 454 L HN 0.585 nan 8.230 nan 0.000 0.430 455 R N 1.328 121.837 120.500 0.014 0.000 2.621 455 R HA 0.319 4.672 4.340 0.022 0.000 0.292 455 R C -0.866 175.435 176.300 0.001 0.000 0.969 455 R CA -0.516 55.587 56.100 0.006 0.000 0.887 455 R CB 1.274 31.574 30.300 -0.000 0.000 1.180 455 R HN 0.579 nan 8.270 nan 0.000 0.450 456 N N 3.558 122.251 118.700 -0.012 0.000 2.415 456 N HA 0.049 4.802 4.740 0.022 0.000 0.246 456 N C -0.444 175.055 175.510 -0.017 0.000 1.078 456 N CA -0.235 52.799 53.050 -0.027 0.000 0.942 456 N CB 1.035 39.488 38.487 -0.057 0.000 1.140 456 N HN 0.811 nan 8.380 nan 0.000 0.501 457 K N 0.883 121.278 120.400 -0.007 0.000 2.417 457 K HA 0.088 4.422 4.320 0.022 0.000 0.196 457 K C 0.524 177.120 176.600 -0.006 0.000 1.023 457 K CA -0.432 55.852 56.287 -0.005 0.000 1.122 457 K CB 0.025 32.525 32.500 0.001 0.000 0.850 457 K HN 0.417 nan 8.250 nan 0.000 0.521 458 S N 1.264 116.958 115.700 -0.010 0.000 2.745 458 S HA 0.142 4.626 4.470 0.022 0.000 0.292 458 S C 0.511 175.101 174.600 -0.016 0.000 1.127 458 S CA -0.647 57.547 58.200 -0.010 0.000 1.007 458 S CB 0.814 64.009 63.200 -0.008 0.000 1.165 458 S HN 0.365 nan 8.310 nan 0.000 0.544 459 N N -0.515 118.176 118.700 -0.015 0.000 2.268 459 N HA 0.144 4.897 4.740 0.022 0.000 0.204 459 N C -0.664 174.832 175.510 -0.024 0.000 1.124 459 N CA -0.322 52.717 53.050 -0.018 0.000 0.838 459 N CB -0.256 38.222 38.487 -0.014 0.000 0.994 459 N HN 0.733 nan 8.380 nan 0.000 0.489 460 E N 0.281 120.464 120.200 -0.027 0.000 2.222 460 E HA 0.241 4.604 4.350 0.022 0.000 0.267 460 E C -1.138 175.429 176.600 -0.055 0.000 0.884 460 E CA -0.913 55.466 56.400 -0.034 0.000 0.764 460 E CB 1.252 30.937 29.700 -0.024 0.000 1.169 460 E HN 0.111 nan 8.360 nan 0.000 0.413 461 D N 1.949 122.307 120.400 -0.070 0.000 2.400 461 D HA 0.014 4.667 4.640 0.022 0.000 0.238 461 D C -0.251 175.974 176.300 -0.126 0.000 1.157 461 D CA 0.392 54.327 54.000 -0.109 0.000 0.889 461 D CB 0.670 41.400 40.800 -0.117 0.000 1.199 461 D HN 0.203 nan 8.370 nan 0.000 0.436 462 Q N 0.600 120.283 119.800 -0.195 0.000 2.310 462 Q HA 0.322 4.675 4.340 0.022 0.000 0.270 462 Q C -1.275 174.510 176.000 -0.359 0.000 1.025 462 Q CA -0.530 55.130 55.803 -0.238 0.000 0.772 462 Q CB 1.315 29.884 28.738 -0.281 0.000 1.253 462 Q HN 0.195 nan 8.270 nan 0.000 0.450 463 S N 4.436 119.969 115.700 -0.279 0.000 2.548 463 S HA 0.350 4.833 4.470 0.022 0.000 0.277 463 S C 0.293 174.544 174.600 -0.582 0.000 1.315 463 S CA -0.086 57.927 58.200 -0.312 0.000 1.050 463 S CB 0.407 63.528 63.200 -0.131 0.000 0.918 463 S HN 0.808 nan 8.310 nan 0.000 0.497 464 M N 2.085 121.284 119.600 -0.669 0.000 2.625 464 M HA 0.215 4.708 4.480 0.022 0.000 0.396 464 M C 0.852 176.942 176.300 -0.350 0.000 1.174 464 M CA -0.307 54.234 55.300 -1.264 0.000 0.898 464 M CB 0.630 32.449 32.600 -1.301 0.000 1.450 464 M HN 0.748 nan 8.290 nan 0.000 0.522 465 G N 0.675 109.474 108.800 -0.002 0.000 2.305 465 G HA2 0.078 4.052 3.960 0.022 0.000 0.243 465 G HA3 0.078 4.052 3.960 0.022 0.000 0.243 465 G C 0.311 175.440 174.900 0.381 0.000 1.288 465 G CA 0.230 45.459 45.100 0.214 0.000 0.901 465 G HN 0.805 nan 8.290 nan 0.000 0.516 466 N N -0.290 118.659 118.700 0.416 0.000 2.753 466 N HA -0.164 4.589 4.740 0.022 0.000 0.251 466 N C -0.074 175.801 175.510 0.608 0.000 1.097 466 N CA 1.111 54.466 53.050 0.509 0.000 0.786 466 N CB -0.866 37.848 38.487 0.378 0.000 1.137 466 N HN 0.580 nan 8.380 nan 0.000 0.566 467 W N 1.507 122.951 121.300 0.240 0.000 2.049 467 W HA 0.406 5.077 4.660 0.018 0.000 0.356 467 W C 0.862 177.462 176.519 0.134 0.000 1.323 467 W CA -0.009 57.417 57.345 0.134 0.000 1.336 467 W CB 0.274 29.733 29.460 -0.002 0.000 1.176 467 W HN 0.037 nan 8.180 nan 0.000 0.623 468 Q N 0.793 120.674 119.800 0.134 0.000 2.423 468 Q HA 0.605 4.959 4.340 0.022 0.000 0.278 468 Q C -1.166 174.839 176.000 0.008 0.000 1.097 468 Q CA -1.011 54.655 55.803 -0.228 0.000 0.809 468 Q CB 2.627 30.937 28.738 -0.713 0.000 1.391 468 Q HN 0.264 nan 8.270 nan 0.000 0.428 469 I N 1.622 122.164 120.570 -0.046 0.000 2.389 469 I HA 0.351 4.534 4.170 0.022 0.000 0.288 469 I C -0.617 175.479 176.117 -0.036 0.000 0.999 469 I CA -0.613 60.724 61.300 0.061 0.000 1.129 469 I CB 1.344 39.465 38.000 0.202 0.000 1.288 469 I HN 0.286 nan 8.210 nan 0.000 0.444 470 K N 5.543 125.939 120.400 -0.007 0.000 2.213 470 K HA 0.535 4.868 4.320 0.022 0.000 0.270 470 K C -0.533 176.128 176.600 0.101 0.000 1.002 470 K CA -0.828 55.466 56.287 0.010 0.000 0.868 470 K CB 1.737 34.221 32.500 -0.025 0.000 1.093 470 K HN 0.292 nan 8.250 nan 0.000 0.454 471 R N 2.566 123.170 120.500 0.173 0.000 2.409 471 R HA 0.145 4.498 4.340 0.022 0.000 0.313 471 R C -1.456 174.941 176.300 0.162 0.000 0.953 471 R CA -0.621 55.614 56.100 0.226 0.000 0.849 471 R CB 1.112 31.685 30.300 0.455 0.000 1.171 471 R HN 0.362 nan 8.270 nan 0.000 0.458 472 Q N 3.301 123.166 119.800 0.108 0.000 2.368 472 Q HA 0.432 4.785 4.340 0.022 0.000 0.263 472 Q C -1.326 174.716 176.000 0.071 0.000 1.009 472 Q CA -0.356 55.494 55.803 0.078 0.000 0.818 472 Q CB 0.973 29.741 28.738 0.050 0.000 1.239 472 Q HN 0.538 nan 8.270 nan 0.000 0.464 473 N N 3.304 122.047 118.700 0.072 0.000 2.444 473 N HA 0.497 5.250 4.740 0.022 0.000 0.262 473 N C 0.306 175.839 175.510 0.039 0.000 0.974 473 N CA 0.689 53.774 53.050 0.058 0.000 0.933 473 N CB 1.604 40.131 38.487 0.067 0.000 1.137 473 N HN 0.860 nan 8.380 nan 0.000 0.498 474 G N 2.884 111.701 108.800 0.028 0.000 2.634 474 G HA2 -0.325 3.648 3.960 0.022 0.000 0.309 474 G HA3 -0.325 3.648 3.960 0.022 0.000 0.309 474 G C -0.037 174.876 174.900 0.021 0.000 1.265 474 G CA 0.351 45.463 45.100 0.021 0.000 0.998 474 G HN 0.618 nan 8.290 nan 0.000 0.551 475 D N 1.941 122.352 120.400 0.019 0.000 2.388 475 D HA 0.209 4.863 4.640 0.022 0.000 0.221 475 D C 0.180 176.493 176.300 0.021 0.000 1.133 475 D CA 0.039 54.050 54.000 0.018 0.000 0.831 475 D CB 0.016 40.825 40.800 0.014 0.000 0.962 475 D HN 0.316 nan 8.370 nan 0.000 0.502 476 D N 1.661 122.077 120.400 0.026 0.000 2.363 476 D HA 0.141 4.794 4.640 0.022 0.000 0.240 476 D C -2.099 174.221 176.300 0.033 0.000 1.236 476 D CA -1.162 52.854 54.000 0.027 0.000 0.927 476 D CB 0.154 40.973 40.800 0.030 0.000 1.150 476 D HN -0.057 nan 8.370 nan 0.000 0.458 477 P HA 0.059 nan 4.420 nan 0.000 0.268 477 P C -0.175 177.158 177.300 0.055 0.000 1.205 477 P CA -0.500 62.623 63.100 0.038 0.000 0.771 477 P CB 0.437 32.157 31.700 0.034 0.000 0.858 478 L N 3.906 125.165 121.223 0.060 0.000 2.490 478 L HA 0.079 4.432 4.340 0.022 0.000 0.274 478 L C -0.751 176.183 176.870 0.107 0.000 1.201 478 L CA 0.755 55.642 54.840 0.078 0.000 0.869 478 L CB -0.327 41.769 42.059 0.062 0.000 1.123 478 L HN 0.207 nan 8.230 nan 0.000 0.484 479 L N 4.710 126.025 121.223 0.154 0.000 2.325 479 L HA 0.586 4.940 4.340 0.022 0.000 0.278 479 L C -0.256 176.753 176.870 0.231 0.000 1.023 479 L CA -0.550 54.439 54.840 0.247 0.000 0.811 479 L CB 1.835 44.102 42.059 0.346 0.000 1.249 479 L HN 0.595 nan 8.230 nan 0.000 0.431 480 T N 1.019 115.720 114.554 0.246 0.000 2.879 480 T HA 0.339 4.702 4.350 0.022 0.000 0.290 480 T C -1.267 173.309 174.700 -0.207 0.000 0.993 480 T CA -0.469 61.602 62.100 -0.049 0.000 0.975 480 T CB 1.226 70.034 68.868 -0.100 0.000 0.981 480 T HN 0.330 nan 8.240 nan 0.000 0.439 481 Y N 1.878 121.671 120.300 -0.846 0.000 2.342 481 Y HA 0.653 5.221 4.550 0.029 0.000 0.334 481 Y C -1.725 173.722 175.900 -0.756 0.000 1.067 481 Y CA -1.660 55.717 58.100 -1.205 0.000 1.128 481 Y CB 0.953 38.358 38.460 -1.757 0.000 1.200 481 Y HN 0.685 nan 8.280 nan 0.000 0.464 482 W N 6.520 127.037 121.300 -1.305 0.000 2.475 482 W HA 0.485 5.161 4.660 0.026 0.000 0.317 482 W C -1.305 174.499 176.519 -1.191 0.000 1.046 482 W CA -0.694 56.128 57.345 -0.871 0.000 1.215 482 W CB 0.940 30.166 29.460 -0.390 0.000 1.335 482 W HN 0.383 nan 8.180 nan 0.000 0.471 483 F N 4.445 124.168 119.950 -0.379 0.000 2.459 483 F HA 0.243 4.780 4.527 0.016 0.000 0.346 483 F C -1.302 174.500 175.800 0.004 0.000 1.128 483 F CA -1.657 56.248 58.000 -0.158 0.000 1.268 483 F CB -0.046 38.979 39.000 0.041 0.000 1.161 483 F HN 0.011 nan 8.300 nan 0.000 0.583 484 P HA -0.029 nan 4.420 nan 0.000 0.268 484 P C -1.935 175.502 177.300 0.229 0.000 1.208 484 P CA -0.774 62.434 63.100 0.180 0.000 0.777 484 P CB 0.080 31.898 31.700 0.196 0.000 0.875 485 P HA -0.117 nan 4.420 nan 0.000 0.222 485 P C 0.256 177.644 177.300 0.147 0.000 1.147 485 P CA 1.787 64.977 63.100 0.151 0.000 0.790 485 P CB 0.110 31.866 31.700 0.094 0.000 0.780 486 K N -1.484 119.006 120.400 0.151 0.000 2.514 486 K HA 0.174 4.507 4.320 0.022 0.000 0.207 486 K C 0.075 176.743 176.600 0.113 0.000 1.035 486 K CA -0.582 55.769 56.287 0.107 0.000 1.113 486 K CB -0.147 32.398 32.500 0.075 0.000 0.846 486 K HN 0.027 nan 8.250 nan 0.000 0.491 487 F N 1.783 121.754 119.950 0.035 0.000 2.443 487 F HA 0.143 4.682 4.527 0.020 0.000 0.353 487 F C -0.084 175.652 175.800 -0.107 0.000 1.101 487 F CA 0.468 58.475 58.000 0.012 0.000 1.226 487 F CB 0.920 39.993 39.000 0.122 0.000 1.140 487 F HN -0.186 nan 8.300 nan 0.000 0.557 488 T N 7.493 121.403 114.554 -1.074 0.000 2.881 488 T HA 0.400 4.763 4.350 0.022 0.000 0.290 488 T C -1.446 172.606 174.700 -1.081 0.000 1.000 488 T CA -0.511 61.086 62.100 -0.838 0.000 0.978 488 T CB 1.439 70.043 68.868 -0.440 0.000 0.997 488 T HN 0.520 nan 8.240 nan 0.000 0.443 489 L N 4.199 124.996 121.223 -0.710 0.000 2.277 489 L HA 0.494 4.847 4.340 0.022 0.000 0.284 489 L C 0.048 176.765 176.870 -0.255 0.000 1.028 489 L CA -0.349 54.257 54.840 -0.389 0.000 0.835 489 L CB 0.125 42.077 42.059 -0.180 0.000 1.215 489 L HN 0.474 nan 8.230 nan 0.000 0.425 490 K N 3.391 123.674 120.400 -0.196 0.000 2.276 490 K HA 0.469 4.802 4.320 0.022 0.000 0.259 490 K C 0.263 176.808 176.600 -0.091 0.000 1.001 490 K CA -0.055 56.152 56.287 -0.134 0.000 0.927 490 K CB 0.483 32.920 32.500 -0.106 0.000 0.969 490 K HN 0.788 nan 8.250 nan 0.000 0.490 491 A N 1.313 124.088 122.820 -0.075 0.000 2.580 491 A HA 0.229 4.562 4.320 0.022 0.000 0.244 491 A C 1.295 178.856 177.584 -0.038 0.000 1.045 491 A CA 0.947 52.953 52.037 -0.052 0.000 0.761 491 A CB -1.093 17.881 19.000 -0.042 0.000 0.962 491 A HN 0.944 nan 8.150 nan 0.000 0.512 492 G N 1.223 110.005 108.800 -0.030 0.000 2.184 492 G HA2 -0.222 3.752 3.960 0.022 0.000 0.264 492 G HA3 -0.222 3.752 3.960 0.022 0.000 0.264 492 G C 0.215 175.105 174.900 -0.016 0.000 0.975 492 G CA 0.702 45.790 45.100 -0.020 0.000 0.642 492 G HN 0.924 nan 8.290 nan 0.000 0.536 493 Q N -0.516 119.272 119.800 -0.020 0.000 2.180 493 Q HA 0.750 5.104 4.340 0.022 0.000 0.241 493 Q C 0.245 176.250 176.000 0.007 0.000 0.970 493 Q CA -0.694 55.105 55.803 -0.007 0.000 0.919 493 Q CB 1.977 30.708 28.738 -0.012 0.000 1.222 493 Q HN 0.289 nan 8.270 nan 0.000 0.482 494 V N 0.326 120.253 119.914 0.023 0.000 2.815 494 V HA 0.613 4.746 4.120 0.022 0.000 0.314 494 V C -0.625 175.516 176.094 0.079 0.000 1.064 494 V CA -0.818 61.502 62.300 0.033 0.000 0.952 494 V CB 2.235 34.061 31.823 0.004 0.000 1.020 494 V HN 0.512 nan 8.190 nan 0.000 0.439 495 V N 3.077 123.050 119.914 0.097 0.000 2.709 495 V HA 0.675 4.808 4.120 0.022 0.000 0.308 495 V C -0.315 175.790 176.094 0.019 0.000 1.062 495 V CA 0.068 62.452 62.300 0.139 0.000 0.901 495 V CB 2.589 34.590 31.823 0.296 0.000 1.003 495 V HN 0.987 nan 8.190 nan 0.000 0.425 496 T N 7.756 122.286 114.554 -0.039 0.000 2.797 496 T HA 0.657 5.020 4.350 0.022 0.000 0.279 496 T C -0.626 173.930 174.700 -0.239 0.000 0.991 496 T CA -0.022 61.922 62.100 -0.260 0.000 0.979 496 T CB 1.055 69.620 68.868 -0.505 0.000 0.943 496 T HN 0.479 nan 8.240 nan 0.000 0.444 497 I N 3.105 123.516 120.570 -0.265 0.000 2.359 497 I HA 0.359 4.542 4.170 0.022 0.000 0.284 497 I C -0.814 175.372 176.117 0.114 0.000 1.018 497 I CA -0.516 60.691 61.300 -0.154 0.000 1.173 497 I CB 0.767 38.532 38.000 -0.392 0.000 1.326 497 I HN 0.590 nan 8.210 nan 0.000 0.462 498 W N 5.367 126.832 121.300 0.276 0.000 2.390 498 W HA 0.730 5.417 4.660 0.044 0.000 0.312 498 W C 0.460 177.188 176.519 0.348 0.000 1.123 498 W CA -0.694 56.894 57.345 0.404 0.000 1.202 498 W CB 1.079 30.770 29.460 0.384 0.000 1.251 498 W HN 0.548 nan 8.180 nan 0.000 0.511 499 A N 2.193 125.378 122.820 0.608 0.000 2.466 499 A HA 0.425 4.758 4.320 0.022 0.000 0.238 499 A C 1.472 179.185 177.584 0.214 0.000 1.074 499 A CA 0.373 52.545 52.037 0.225 0.000 0.774 499 A CB 0.333 19.393 19.000 0.100 0.000 1.015 499 A HN 1.011 nan 8.150 nan 0.000 0.498 500 A N 1.803 124.649 122.820 0.044 0.000 1.986 500 A HA -0.000 4.333 4.320 0.022 0.000 0.220 500 A C 1.935 179.560 177.584 0.069 0.000 1.171 500 A CA 2.232 54.296 52.037 0.045 0.000 0.640 500 A CB -0.885 18.083 19.000 -0.052 0.000 0.811 500 A HN 1.553 nan 8.150 nan 0.000 0.451 501 G N -1.799 107.026 108.800 0.042 0.000 3.141 501 G HA2 0.336 4.310 3.960 0.022 0.000 0.218 501 G HA3 0.336 4.310 3.960 0.022 0.000 0.218 501 G C 1.136 176.089 174.900 0.088 0.000 1.170 501 G CA 0.780 45.907 45.100 0.045 0.000 0.769 501 G HN 0.711 nan 8.290 nan 0.000 0.546 502 A N -0.139 122.780 122.820 0.165 0.000 2.167 502 A HA 0.434 4.767 4.320 0.022 0.000 0.214 502 A C 2.135 179.752 177.584 0.054 0.000 1.151 502 A CA 1.342 53.498 52.037 0.198 0.000 0.735 502 A CB -0.362 18.912 19.000 0.456 0.000 0.802 502 A HN 1.432 nan 8.150 nan 0.000 0.467 503 G N -2.057 106.740 108.800 -0.005 0.000 2.143 503 G HA2 0.063 4.037 3.960 0.022 0.000 0.249 503 G HA3 0.063 4.037 3.960 0.022 0.000 0.249 503 G C 0.438 175.187 174.900 -0.252 0.000 0.981 503 G CA 0.479 45.526 45.100 -0.089 0.000 0.665 503 G HN 1.550 nan 8.290 nan 0.000 0.528 504 A N -0.469 122.090 122.820 -0.436 0.000 2.332 504 A HA 0.768 5.102 4.320 0.022 0.000 0.258 504 A C 0.633 177.675 177.584 -0.904 0.000 1.087 504 A CA 0.876 52.384 52.037 -0.881 0.000 0.802 504 A CB 0.626 18.574 19.000 -1.754 0.000 1.042 504 A HN 0.694 nan 8.150 nan 0.000 0.489 505 T N 1.380 115.447 114.554 -0.812 0.000 2.829 505 T HA 0.515 4.878 4.350 0.022 0.000 0.282 505 T C -0.544 173.737 174.700 -0.698 0.000 0.990 505 T CA 0.072 61.800 62.100 -0.620 0.000 1.028 505 T CB 0.306 68.985 68.868 -0.315 0.000 0.951 505 T HN 0.679 nan 8.240 nan 0.000 0.460 506 H N 0.544 119.575 119.070 -0.066 0.000 2.502 506 H HA 0.683 5.251 4.556 0.020 0.000 0.338 506 H C -0.054 175.302 175.328 0.048 0.000 1.155 506 H CA -0.626 55.433 56.048 0.018 0.000 1.237 506 H CB 1.322 31.119 29.762 0.058 0.000 1.534 506 H HN 0.530 nan 8.280 nan 0.000 0.523 507 S N 2.015 117.842 115.700 0.212 0.000 2.382 507 S HA 0.243 4.726 4.470 0.022 0.000 0.228 507 S C -3.060 171.651 174.600 0.185 0.000 0.996 507 S CA -1.115 57.178 58.200 0.155 0.000 1.094 507 S CB 0.213 63.473 63.200 0.100 0.000 1.209 507 S HN 0.314 nan 8.310 nan 0.000 0.420 508 P HA 0.244 nan 4.420 nan 0.000 0.271 508 P C -1.927 175.491 177.300 0.196 0.000 1.218 508 P CA -0.998 62.247 63.100 0.241 0.000 0.780 508 P CB 0.337 32.176 31.700 0.232 0.000 0.901 509 P HA 0.006 nan 4.420 nan 0.000 0.262 509 P C 0.667 178.193 177.300 0.377 0.000 1.304 509 P CA 0.489 63.820 63.100 0.385 0.000 0.859 509 P CB 0.018 31.831 31.700 0.189 0.000 1.310 510 T N -3.523 111.176 114.554 0.242 0.000 3.009 510 T HA 0.076 4.440 4.350 0.022 0.000 0.258 510 T C 0.097 174.925 174.700 0.215 0.000 1.063 510 T CA 0.366 62.587 62.100 0.201 0.000 1.139 510 T CB -0.347 68.604 68.868 0.139 0.000 0.890 510 T HN -0.022 nan 8.240 nan 0.000 0.471 511 D N 0.537 121.095 120.400 0.262 0.000 2.686 511 D HA 0.597 5.250 4.640 0.022 0.000 0.249 511 D C -1.087 175.451 176.300 0.396 0.000 1.260 511 D CA -0.433 53.802 54.000 0.391 0.000 0.910 511 D CB 1.900 42.964 40.800 0.439 0.000 1.323 511 D HN 0.228 nan 8.370 nan 0.000 0.561 512 L N 1.345 122.769 121.223 0.336 0.000 2.319 512 L HA 0.752 5.106 4.340 0.022 0.000 0.267 512 L C -0.655 176.289 176.870 0.125 0.000 1.011 512 L CA -1.395 53.540 54.840 0.159 0.000 0.818 512 L CB 1.994 44.040 42.059 -0.022 0.000 1.316 512 L HN 0.152 nan 8.230 nan 0.000 0.432 513 V N 0.718 120.541 119.914 -0.152 0.000 2.628 513 V HA 0.435 4.568 4.120 0.022 0.000 0.306 513 V C -1.458 174.683 176.094 0.078 0.000 1.045 513 V CA -0.358 61.798 62.300 -0.240 0.000 0.905 513 V CB 2.233 33.548 31.823 -0.847 0.000 0.997 513 V HN 0.683 nan 8.190 nan 0.000 0.436 514 W N 7.667 128.915 121.300 -0.085 0.000 2.311 514 W HA 0.399 5.069 4.660 0.017 0.000 0.317 514 W C 0.194 176.693 176.519 -0.034 0.000 1.065 514 W CA -1.285 56.057 57.345 -0.006 0.000 1.364 514 W CB 0.557 29.873 29.460 -0.240 0.000 1.233 514 W HN 0.539 nan 8.180 nan 0.000 0.409 515 K N 5.000 125.603 120.400 0.339 0.000 2.412 515 K HA 0.252 4.585 4.320 0.022 0.000 0.281 515 K C 0.656 177.242 176.600 -0.025 0.000 1.027 515 K CA 1.002 57.354 56.287 0.109 0.000 0.989 515 K CB 0.611 33.176 32.500 0.108 0.000 0.935 515 K HN 0.811 nan 8.250 nan 0.000 0.475 516 A N 3.338 126.095 122.820 -0.105 0.000 2.872 516 A HA -0.209 4.124 4.320 0.022 0.000 0.273 516 A C -0.219 177.158 177.584 -0.345 0.000 1.442 516 A CA 1.431 53.369 52.037 -0.165 0.000 0.801 516 A CB -1.629 17.319 19.000 -0.087 0.000 1.031 516 A HN 0.663 nan 8.150 nan 0.000 0.582 517 Q N -0.355 119.122 119.800 -0.538 0.000 2.350 517 Q HA 0.541 4.895 4.340 0.022 0.000 0.255 517 Q C 0.322 175.987 176.000 -0.559 0.000 0.951 517 Q CA 0.094 55.399 55.803 -0.830 0.000 0.751 517 Q CB 0.368 27.915 28.738 -1.984 0.000 1.296 517 Q HN 0.479 nan 8.270 nan 0.000 0.453 518 N N 1.171 119.661 118.700 -0.350 0.000 2.331 518 N HA -0.022 4.732 4.740 0.022 0.000 0.180 518 N C -0.056 175.373 175.510 -0.135 0.000 1.019 518 N CA 0.847 53.785 53.050 -0.187 0.000 0.881 518 N CB 0.468 38.882 38.487 -0.122 0.000 0.972 518 N HN 0.498 nan 8.380 nan 0.000 0.435 519 T N -2.393 112.037 114.554 -0.207 0.000 2.802 519 T HA 0.194 4.557 4.350 0.022 0.000 0.311 519 T C -1.234 173.393 174.700 -0.123 0.000 1.405 519 T CA -0.691 61.371 62.100 -0.062 0.000 1.016 519 T CB 0.401 69.274 68.868 0.008 0.000 1.352 519 T HN 0.105 nan 8.240 nan 0.000 0.498 520 W N 2.186 123.496 121.300 0.018 0.000 3.047 520 W HA 0.463 5.155 4.660 0.053 0.000 0.250 520 W C 1.488 178.031 176.519 0.041 0.000 1.314 520 W CA 0.945 58.350 57.345 0.101 0.000 1.540 520 W CB -0.010 29.513 29.460 0.105 0.000 1.127 520 W HN 1.235 nan 8.180 nan 0.000 0.679 524 N N -0.230 118.471 118.700 0.002 0.000 2.412 524 N HA 0.164 4.918 4.740 0.022 0.000 0.184 524 N C 0.280 175.790 175.510 -0.001 0.000 1.101 524 N CA 0.989 54.038 53.050 -0.001 0.000 0.881 524 N CB 0.962 39.449 38.487 0.000 0.000 0.969 524 N HN 0.427 nan 8.380 nan 0.000 0.459 525 S N 0.462 116.164 115.700 0.003 0.000 2.609 525 S HA 0.472 4.955 4.470 0.022 0.000 0.250 525 S C -1.586 173.019 174.600 0.010 0.000 1.112 525 S CA -0.643 57.559 58.200 0.003 0.000 1.102 525 S CB -0.235 62.969 63.200 0.006 0.000 1.124 525 S HN 0.034 nan 8.310 nan 0.000 0.460 526 L N 4.762 125.987 121.223 0.003 0.000 2.372 526 L HA 0.620 4.973 4.340 0.022 0.000 0.273 526 L C 0.007 176.878 176.870 0.002 0.000 0.989 526 L CA -0.698 54.150 54.840 0.012 0.000 0.841 526 L CB 1.720 43.778 42.059 -0.000 0.000 1.225 526 L HN 0.463 nan 8.230 nan 0.000 0.414 527 R N 1.808 122.318 120.500 0.018 0.000 2.338 527 R HA 0.629 4.982 4.340 0.022 0.000 0.317 527 R C -1.081 175.230 176.300 0.018 0.000 0.968 527 R CA -0.237 55.867 56.100 0.007 0.000 0.849 527 R CB 1.613 31.921 30.300 0.012 0.000 1.128 527 R HN 0.521 nan 8.270 nan 0.000 0.448 528 T N 2.872 117.417 114.554 -0.014 0.000 2.815 528 T HA 0.565 4.928 4.350 0.022 0.000 0.289 528 T C -1.094 173.594 174.700 -0.021 0.000 1.000 528 T CA -0.529 61.557 62.100 -0.023 0.000 0.958 528 T CB 1.567 70.360 68.868 -0.125 0.000 0.944 528 T HN 0.663 nan 8.240 nan 0.000 0.442 529 A N 3.148 125.971 122.820 0.005 0.000 2.355 529 A HA 0.830 5.163 4.320 0.022 0.000 0.317 529 A C -1.017 176.579 177.584 0.019 0.000 1.094 529 A CA -0.738 51.300 52.037 0.002 0.000 0.764 529 A CB 1.076 20.071 19.000 -0.008 0.000 1.230 529 A HN 0.704 nan 8.150 nan 0.000 0.448 530 L N 3.671 124.914 121.223 0.034 0.000 2.275 530 L HA 0.595 4.948 4.340 0.022 0.000 0.288 530 L C -0.969 175.897 176.870 -0.006 0.000 1.046 530 L CA -0.306 54.589 54.840 0.091 0.000 0.805 530 L CB 0.827 42.984 42.059 0.163 0.000 1.193 530 L HN 0.520 nan 8.230 nan 0.000 0.426 531 I N 4.778 125.315 120.570 -0.055 0.000 2.433 531 I HA 0.371 4.554 4.170 0.022 0.000 0.292 531 I C 0.023 175.852 176.117 -0.480 0.000 1.001 531 I CA -0.755 60.410 61.300 -0.225 0.000 1.119 531 I CB 1.205 39.081 38.000 -0.206 0.000 1.289 531 I HN 0.710 nan 8.210 nan 0.000 0.438 532 N N 3.528 121.720 118.700 -0.847 0.000 2.366 532 N HA 0.056 4.810 4.740 0.022 0.000 0.277 532 N C 0.953 175.874 175.510 -0.982 0.000 1.275 532 N CA -0.046 51.954 53.050 -1.750 0.000 0.964 532 N CB 0.160 37.699 38.487 -1.579 0.000 1.167 532 N HN 0.535 nan 8.380 nan 0.000 0.568 533 S N -2.382 112.821 115.700 -0.828 0.000 2.447 533 S HA -0.164 4.319 4.470 0.022 0.000 0.233 533 S C 1.485 176.045 174.600 -0.066 0.000 1.006 533 S CA 1.374 59.490 58.200 -0.140 0.000 0.957 533 S CB -1.415 61.883 63.200 0.163 0.000 0.773 533 S HN 0.846 nan 8.310 nan 0.000 0.507 534 T N -3.135 111.337 114.554 -0.138 0.000 3.081 534 T HA 0.501 4.864 4.350 0.022 0.000 0.255 534 T C 1.524 176.182 174.700 -0.071 0.000 1.113 534 T CA 0.663 62.721 62.100 -0.068 0.000 1.082 534 T CB -0.033 68.795 68.868 -0.067 0.000 0.939 534 T HN 1.197 nan 8.240 nan 0.000 0.506 535 G N 0.956 109.679 108.800 -0.129 0.000 2.175 535 G HA2 -0.174 3.799 3.960 0.022 0.000 0.182 535 G HA3 -0.174 3.799 3.960 0.022 0.000 0.182 535 G C -0.274 174.549 174.900 -0.129 0.000 1.003 535 G CA -0.070 44.969 45.100 -0.102 0.000 0.666 535 G HN 0.801 nan 8.290 nan 0.000 0.506 536 E N 0.867 120.958 120.200 -0.182 0.000 2.227 536 E HA 0.486 4.849 4.350 0.022 0.000 0.282 536 E C 0.187 176.673 176.600 -0.190 0.000 1.015 536 E CA -0.625 55.676 56.400 -0.165 0.000 0.823 536 E CB 0.571 30.176 29.700 -0.159 0.000 1.081 536 E HN 0.327 nan 8.360 nan 0.000 0.396 537 E N 3.627 123.750 120.200 -0.128 0.000 2.299 537 E HA 0.044 4.408 4.350 0.022 0.000 0.272 537 E C 0.429 176.969 176.600 -0.100 0.000 1.043 537 E CA -0.208 56.127 56.400 -0.109 0.000 0.895 537 E CB 0.849 30.509 29.700 -0.067 0.000 1.011 537 E HN 0.500 nan 8.360 nan 0.000 0.432 538 V N 1.387 121.239 119.914 -0.103 0.000 3.605 538 V HA 0.636 4.770 4.120 0.022 0.000 0.284 538 V C 0.243 176.333 176.094 -0.007 0.000 1.386 538 V CA 0.431 62.694 62.300 -0.062 0.000 1.053 538 V CB -0.010 31.763 31.823 -0.083 0.000 0.857 538 V HN 0.582 nan 8.190 nan 0.000 0.436 539 A N 1.133 123.954 122.820 0.001 0.000 2.586 539 A HA 0.920 5.253 4.320 0.022 0.000 0.291 539 A C -1.041 176.545 177.584 0.003 0.000 1.062 539 A CA -0.137 51.908 52.037 0.013 0.000 0.666 539 A CB 1.843 20.866 19.000 0.038 0.000 1.281 539 A HN 1.359 nan 8.150 nan 0.000 0.421 540 M N -0.228 119.370 119.600 -0.004 0.000 2.603 540 M HA 0.860 5.353 4.480 0.022 0.000 0.275 540 M C -1.002 175.285 176.300 -0.022 0.000 1.226 540 M CA -0.310 54.982 55.300 -0.014 0.000 0.870 540 M CB 1.837 34.428 32.600 -0.014 0.000 1.716 540 M HN 0.839 nan 8.290 nan 0.000 0.482 541 R N 1.286 121.764 120.500 -0.036 0.000 2.564 541 R HA 0.683 5.036 4.340 0.022 0.000 0.284 541 R C -1.937 174.335 176.300 -0.047 0.000 1.031 541 R CA -0.630 55.444 56.100 -0.044 0.000 0.904 541 R CB 1.864 32.126 30.300 -0.064 0.000 1.199 541 R HN 0.927 nan 8.270 nan 0.000 0.443 542 K N 5.694 126.072 120.400 -0.037 0.000 2.397 542 K HA 0.415 4.748 4.320 0.022 0.000 0.253 542 K C -1.309 175.270 176.600 -0.034 0.000 0.932 542 K CA -0.640 55.628 56.287 -0.031 0.000 0.795 542 K CB 1.262 33.751 32.500 -0.019 0.000 1.159 542 K HN 0.493 nan 8.250 nan 0.000 0.424 543 L N 4.561 125.762 121.223 -0.037 0.000 2.296 543 L HA 0.540 4.893 4.340 0.022 0.000 0.286 543 L C -0.718 176.138 176.870 -0.024 0.000 1.023 543 L CA -1.197 53.621 54.840 -0.037 0.000 0.812 543 L CB 1.622 43.650 42.059 -0.051 0.000 1.223 543 L HN 0.325 nan 8.230 nan 0.000 0.421 544 V N 3.558 123.460 119.914 -0.019 0.000 2.735 544 V HA 0.571 4.704 4.120 0.022 0.000 0.310 544 V C -0.209 175.878 176.094 -0.012 0.000 1.061 544 V CA -0.750 61.543 62.300 -0.013 0.000 0.913 544 V CB 2.457 34.274 31.823 -0.010 0.000 1.005 544 V HN 0.733 nan 8.190 nan 0.000 0.428 545 R N 1.553 122.048 120.500 -0.009 0.000 2.803 545 R HA 0.627 4.980 4.340 0.022 0.000 0.276 545 R C -0.161 176.136 176.300 -0.005 0.000 0.978 545 R CA -0.696 55.399 56.100 -0.008 0.000 0.939 545 R CB 1.816 32.111 30.300 -0.008 0.000 1.179 545 R HN 0.781 nan 8.270 nan 0.000 0.472 546 S N 0.041 115.738 115.700 -0.004 0.000 3.608 546 S HA -0.115 4.368 4.470 0.022 0.000 0.382 546 S C -0.261 174.338 174.600 -0.003 0.000 0.945 546 S CA 0.246 58.444 58.200 -0.003 0.000 1.256 546 S CB -1.187 62.012 63.200 -0.002 0.000 0.913 546 S HN 0.365 nan 8.310 nan 0.000 0.518 547 V N 1.587 121.499 119.914 -0.003 0.000 2.427 547 V HA 0.479 4.613 4.120 0.022 0.000 0.286 547 V C 0.755 176.848 176.094 -0.002 0.000 1.034 547 V CA -0.436 61.862 62.300 -0.003 0.000 0.893 547 V CB 1.979 33.800 31.823 -0.004 0.000 0.982 547 V HN 0.502 nan 8.190 nan 0.000 0.452 548 T N 4.519 119.072 114.554 -0.002 0.000 2.749 548 T HA 0.467 4.831 4.350 0.022 0.000 0.287 548 T C -0.421 174.278 174.700 -0.002 0.000 0.970 548 T CA -0.172 61.927 62.100 -0.002 0.000 0.980 548 T CB 1.405 70.272 68.868 -0.001 0.000 0.924 548 T HN 0.549 nan 8.240 nan 0.000 0.456 549 V N 5.488 125.400 119.914 -0.002 0.000 2.581 549 V HA 0.894 5.027 4.120 0.022 0.000 0.303 549 V C -0.510 175.583 176.094 -0.002 0.000 1.041 549 V CA -0.535 61.763 62.300 -0.002 0.000 0.907 549 V CB 1.440 33.262 31.823 -0.002 0.000 0.994 549 V HN 0.774 nan 8.190 nan 0.000 0.442 550 V N 3.027 122.940 119.914 -0.001 0.000 3.078 550 V HA 0.776 4.909 4.120 0.022 0.000 0.311 550 V C -0.935 175.159 176.094 -0.001 0.000 1.138 550 V CA -0.718 61.581 62.300 -0.001 0.000 1.007 550 V CB 2.209 34.031 31.823 -0.001 0.000 1.045 550 V HN 0.929 nan 8.190 nan 0.000 0.432 551 E N 2.214 122.413 120.200 -0.001 0.000 2.283 551 E HA 0.592 4.955 4.350 0.022 0.000 0.258 551 E C -1.741 174.859 176.600 -0.001 0.000 0.893 551 E CA -0.450 55.949 56.400 -0.001 0.000 0.798 551 E CB 1.925 31.624 29.700 -0.001 0.000 1.242 551 E HN 1.040 nan 8.360 nan 0.000 0.414 552 D N 0.000 120.399 120.400 -0.001 0.000 6.856 552 D HA 0.000 4.653 4.640 0.022 0.000 0.175 552 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 552 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 552 D HN 0.000 nan 8.370 nan 0.000 0.683