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 2jaz_1_D DATA FIRST_RESID 451 DATA SEQUENCE GKATGKGKPV NNKWLNNAGK DLGSPVPDRI ANKLRDKEFK SFDDFRKKFW DATA SEQUENCE EEVSKDPELS KQFSRNNNDR MKVGKAPKTR TQDVSGKRTS FELHHEKXXX DATA SEQUENCE XXXXVYDMDD ISVVTPKRHI DIHRGK 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 451 G HA2 0.000 nan 3.960 nan 0.000 0.244 451 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 451 G C 0.000 174.727 174.900 -0.288 0.000 0.946 451 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 452 K N -0.229 120.102 120.400 -0.115 0.000 2.203 452 K HA 0.707 5.027 4.320 0.000 0.000 0.251 452 K C -0.064 176.579 176.600 0.071 0.000 0.944 452 K CA -0.513 55.736 56.287 -0.063 0.000 0.829 452 K CB 2.335 34.825 32.500 -0.016 0.000 1.125 452 K HN 0.737 nan 8.250 nan 0.000 0.430 453 A N 1.685 124.633 122.820 0.215 0.000 2.366 453 A HA 0.390 4.710 4.320 0.000 0.000 0.272 453 A C 0.046 177.749 177.584 0.197 0.000 1.135 453 A CA -0.107 52.111 52.037 0.301 0.000 0.804 453 A CB 0.040 19.391 19.000 0.584 0.000 1.064 453 A HN 0.746 nan 8.150 nan 0.000 0.499 454 T N -0.670 113.978 114.554 0.156 0.000 2.901 454 T HA 0.904 5.255 4.350 0.000 0.000 0.293 454 T C -0.008 174.750 174.700 0.097 0.000 1.084 454 T CA -0.178 61.988 62.100 0.110 0.000 1.008 454 T CB 1.563 70.481 68.868 0.084 0.000 1.170 454 T HN 2.552 nan 8.240 nan 0.000 0.509 455 G N 0.308 109.154 108.800 0.076 0.000 2.459 455 G HA2 0.112 4.072 3.960 0.000 0.000 0.685 455 G HA3 0.112 4.072 3.960 0.000 0.000 0.685 455 G C -0.202 174.736 174.900 0.064 0.000 1.303 455 G CA 0.018 45.158 45.100 0.066 0.000 0.907 455 G HN 0.886 nan 8.290 nan 0.000 0.632 456 K N -0.084 120.346 120.400 0.051 0.000 2.350 456 K HA 0.434 4.755 4.320 0.000 0.000 0.196 456 K C 1.475 178.099 176.600 0.040 0.000 1.084 456 K CA 1.676 57.987 56.287 0.040 0.000 0.967 456 K CB 0.012 32.530 32.500 0.029 0.000 0.950 456 K HN 2.497 nan 8.250 nan 0.000 0.512 457 G N 1.606 110.436 108.800 0.050 0.000 2.642 457 G HA2 -0.257 3.703 3.960 0.000 0.000 0.231 457 G HA3 -0.257 3.703 3.960 0.000 0.000 0.231 457 G C -1.105 173.818 174.900 0.037 0.000 1.338 457 G CA -0.152 44.980 45.100 0.054 0.000 0.883 457 G HN 0.285 nan 8.290 nan 0.000 0.570 458 K N 0.508 120.926 120.400 0.030 0.000 2.536 458 K HA 0.550 4.870 4.320 0.000 0.000 0.269 458 K C -2.743 173.855 176.600 -0.004 0.000 0.965 458 K CA -1.552 54.749 56.287 0.023 0.000 0.860 458 K CB 3.222 35.751 32.500 0.049 0.000 1.423 458 K HN 0.490 nan 8.250 nan 0.000 0.438 459 P HA 0.100 nan 4.420 nan 0.000 0.275 459 P C -0.716 176.579 177.300 -0.008 0.000 1.228 459 P CA -0.393 62.692 63.100 -0.025 0.000 0.786 459 P CB 1.005 32.697 31.700 -0.013 0.000 0.927 460 V N -0.378 119.514 119.914 -0.037 0.000 3.040 460 V HA 0.593 4.713 4.120 0.000 0.000 0.312 460 V C -0.032 176.075 176.094 0.022 0.000 1.115 460 V CA -1.100 61.212 62.300 0.020 0.000 0.998 460 V CB 1.583 33.405 31.823 -0.002 0.000 1.042 460 V HN 0.637 nan 8.190 nan 0.000 0.433 461 N N 1.686 120.426 118.700 0.066 0.000 2.452 461 N HA 0.211 4.951 4.740 0.000 0.000 0.296 461 N C 0.633 176.178 175.510 0.059 0.000 1.304 461 N CA -0.067 53.011 53.050 0.047 0.000 0.956 461 N CB -0.376 38.138 38.487 0.045 0.000 1.106 461 N HN 0.819 nan 8.380 nan 0.000 0.555 462 N N -1.011 117.713 118.700 0.039 0.000 2.434 462 N HA -0.034 4.706 4.740 0.000 0.000 0.196 462 N C -0.618 174.908 175.510 0.027 0.000 1.183 462 N CA 0.251 53.320 53.050 0.031 0.000 0.849 462 N CB -0.071 38.423 38.487 0.013 0.000 0.992 462 N HN 0.389 nan 8.380 nan 0.000 0.460 463 K N -0.122 120.311 120.400 0.055 0.000 3.165 463 K HA 0.038 4.358 4.320 0.000 0.000 0.206 463 K C 0.179 176.833 176.600 0.090 0.000 1.123 463 K CA -0.635 55.670 56.287 0.030 0.000 0.978 463 K CB -0.562 31.945 32.500 0.012 0.000 0.749 463 K HN 0.077 nan 8.250 nan 0.000 0.454 464 W N 1.598 122.862 121.300 -0.060 0.000 2.290 464 W HA -0.228 4.432 4.660 0.000 0.000 0.323 464 W C 0.686 177.186 176.519 -0.032 0.000 1.260 464 W CA 1.728 59.057 57.345 -0.027 0.000 1.266 464 W CB -0.255 29.208 29.460 0.005 0.000 1.149 464 W HN 0.188 nan 8.180 nan 0.000 0.482 465 L N 1.412 122.433 121.223 -0.337 0.000 2.629 465 L HA 0.032 4.372 4.340 0.000 0.000 0.230 465 L C 1.758 178.496 176.870 -0.221 0.000 1.151 465 L CA 0.197 54.711 54.840 -0.544 0.000 0.924 465 L CB -1.079 40.483 42.059 -0.830 0.000 1.137 465 L HN 0.074 nan 8.230 nan 0.000 0.457 466 N N 1.630 120.264 118.700 -0.110 0.000 2.137 466 N HA -0.211 4.529 4.740 0.000 0.000 0.190 466 N C 0.766 176.265 175.510 -0.018 0.000 1.017 466 N CA 1.490 54.515 53.050 -0.042 0.000 0.859 466 N CB -0.000 38.478 38.487 -0.015 0.000 1.002 466 N HN 0.402 nan 8.380 nan 0.000 0.428 467 N N -0.856 117.828 118.700 -0.027 0.000 2.458 467 N HA 0.282 5.023 4.740 0.000 0.000 0.274 467 N C 0.081 175.586 175.510 -0.009 0.000 1.242 467 N CA -0.108 52.938 53.050 -0.005 0.000 0.904 467 N CB 0.822 39.313 38.487 0.005 0.000 1.206 467 N HN 0.162 nan 8.380 nan 0.000 0.510 468 A N 0.067 122.881 122.820 -0.011 0.000 2.119 468 A HA 0.076 4.396 4.320 0.000 0.000 0.217 468 A C 1.937 179.568 177.584 0.078 0.000 1.153 468 A CA 0.899 52.949 52.037 0.021 0.000 0.692 468 A CB -0.136 18.900 19.000 0.060 0.000 0.799 468 A HN 0.391 nan 8.150 nan 0.000 0.458 469 G N -0.787 108.055 108.800 0.069 0.000 3.371 469 G HA2 0.352 4.312 3.960 0.000 0.000 0.248 469 G HA3 0.352 4.312 3.960 0.000 0.000 0.248 469 G C 0.226 175.138 174.900 0.021 0.000 1.161 469 G CA 0.003 45.132 45.100 0.048 0.000 0.796 469 G HN 0.413 nan 8.290 nan 0.000 0.539 470 K N 0.530 120.938 120.400 0.013 0.000 2.468 470 K HA 0.412 4.732 4.320 0.000 0.000 0.252 470 K C -0.282 176.316 176.600 -0.004 0.000 0.932 470 K CA -0.590 55.699 56.287 0.003 0.000 0.794 470 K CB 1.684 34.188 32.500 0.007 0.000 1.241 470 K HN -0.037 nan 8.250 nan 0.000 0.428 471 D N 1.256 121.649 120.400 -0.012 0.000 3.845 471 D HA -0.301 4.340 4.640 0.000 0.000 0.144 471 D C 0.606 176.886 176.300 -0.035 0.000 0.889 471 D CA 1.956 55.946 54.000 -0.018 0.000 1.096 471 D CB -0.531 40.268 40.800 -0.003 0.000 0.515 471 D HN 0.571 nan 8.370 nan 0.000 0.525 472 L N 1.377 122.590 121.223 -0.016 0.000 2.700 472 L HA 0.441 4.781 4.340 0.000 0.000 0.234 472 L C 1.522 178.395 176.870 0.005 0.000 1.156 472 L CA 0.466 55.297 54.840 -0.014 0.000 0.946 472 L CB -0.192 41.891 42.059 0.039 0.000 1.216 472 L HN 0.711 nan 8.230 nan 0.000 0.493 473 G N 0.098 108.898 108.800 0.000 0.000 2.593 473 G HA2 -0.243 3.717 3.960 0.000 0.000 0.237 473 G HA3 -0.243 3.717 3.960 0.000 0.000 0.237 473 G C -0.306 174.597 174.900 0.005 0.000 1.312 473 G CA -0.375 44.725 45.100 -0.000 0.000 0.896 473 G HN 0.179 nan 8.290 nan 0.000 0.574 474 S N 3.204 118.883 115.700 -0.034 0.000 2.578 474 S HA 0.741 5.211 4.470 0.000 0.000 0.283 474 S C -1.891 172.813 174.600 0.173 0.000 1.195 474 S CA -0.352 57.856 58.200 0.013 0.000 1.050 474 S CB 2.169 65.192 63.200 -0.295 0.000 1.012 474 S HN 0.770 nan 8.310 nan 0.000 0.511 475 P HA 0.278 nan 4.420 nan 0.000 0.280 475 P C -0.835 176.722 177.300 0.429 0.000 1.272 475 P CA -0.578 62.688 63.100 0.276 0.000 0.819 475 P CB 0.553 32.364 31.700 0.185 0.000 1.122 476 V N 2.531 122.613 119.914 0.281 0.000 2.485 476 V HA 0.069 4.189 4.120 0.000 0.000 0.287 476 V C -1.900 174.252 176.094 0.098 0.000 1.022 476 V CA -0.988 61.487 62.300 0.291 0.000 1.067 476 V CB -0.335 31.634 31.823 0.243 0.000 0.967 476 V HN 0.552 nan 8.190 nan 0.000 0.479 477 P HA 0.045 nan 4.420 nan 0.000 0.268 477 P C 0.730 177.948 177.300 -0.136 0.000 1.205 477 P CA -0.140 62.798 63.100 -0.270 0.000 0.771 477 P CB 0.501 31.840 31.700 -0.600 0.000 0.858 478 D N 4.447 124.792 120.400 -0.092 0.000 2.133 478 D HA -0.235 4.406 4.640 0.000 0.000 0.195 478 D C 1.351 177.612 176.300 -0.065 0.000 0.997 478 D CA 1.611 55.581 54.000 -0.050 0.000 0.840 478 D CB -0.352 40.427 40.800 -0.035 0.000 0.947 478 D HN 0.286 nan 8.370 nan 0.000 0.452 479 R N -0.150 120.287 120.500 -0.103 0.000 2.105 479 R HA -0.036 4.304 4.340 0.000 0.000 0.239 479 R C 2.545 178.775 176.300 -0.117 0.000 1.135 479 R CA 0.899 56.937 56.100 -0.104 0.000 0.967 479 R CB -0.124 30.101 30.300 -0.124 0.000 0.861 479 R HN 0.273 nan 8.270 nan 0.000 0.442 480 I N 0.194 120.663 120.570 -0.168 0.000 2.315 480 I HA -0.148 4.022 4.170 0.000 0.000 0.248 480 I C 2.311 178.389 176.117 -0.064 0.000 1.117 480 I CA 1.204 62.392 61.300 -0.187 0.000 1.404 480 I CB -1.247 36.557 38.000 -0.327 0.000 1.071 480 I HN 0.160 nan 8.210 nan 0.000 0.419 481 A N 0.877 123.693 122.820 -0.007 0.000 1.972 481 A HA -0.210 4.110 4.320 0.000 0.000 0.219 481 A C 2.066 179.680 177.584 0.051 0.000 1.169 481 A CA 1.781 53.858 52.037 0.067 0.000 0.635 481 A CB -1.044 17.999 19.000 0.071 0.000 0.810 481 A HN 0.534 nan 8.150 nan 0.000 0.446 482 N N -0.698 118.007 118.700 0.008 0.000 2.331 482 N HA -0.093 4.647 4.740 0.000 0.000 0.180 482 N C 1.338 176.851 175.510 0.006 0.000 1.019 482 N CA 0.804 53.858 53.050 0.006 0.000 0.881 482 N CB 0.037 38.515 38.487 -0.015 0.000 0.972 482 N HN 0.263 nan 8.380 nan 0.000 0.435 483 K N 0.609 121.005 120.400 -0.006 0.000 2.262 483 K HA 0.096 4.416 4.320 0.000 0.000 0.200 483 K C 1.611 178.233 176.600 0.037 0.000 1.049 483 K CA 0.502 56.784 56.287 -0.007 0.000 0.979 483 K CB 0.129 32.600 32.500 -0.047 0.000 0.773 483 K HN 0.256 nan 8.250 nan 0.000 0.474 484 L N 0.181 121.456 121.223 0.087 0.000 2.463 484 L HA 0.167 4.507 4.340 0.000 0.000 0.219 484 L C 1.214 178.230 176.870 0.243 0.000 1.088 484 L CA -0.237 54.730 54.840 0.211 0.000 0.849 484 L CB 0.048 42.269 42.059 0.269 0.000 1.012 484 L HN 0.012 nan 8.230 nan 0.000 0.468 485 R N 1.540 122.137 120.500 0.162 0.000 2.537 485 R HA -0.119 4.221 4.340 0.000 0.000 0.281 485 R C -0.107 176.247 176.300 0.090 0.000 0.988 485 R CA 0.707 56.888 56.100 0.135 0.000 1.077 485 R CB 0.106 30.457 30.300 0.087 0.000 0.932 485 R HN 0.214 nan 8.270 nan 0.000 0.409 486 D N 1.131 121.582 120.400 0.085 0.000 3.077 486 D HA -0.166 4.474 4.640 0.000 0.000 0.212 486 D C -0.856 175.429 176.300 -0.025 0.000 1.125 486 D CA 1.260 55.278 54.000 0.029 0.000 0.970 486 D CB -0.528 40.279 40.800 0.012 0.000 1.110 486 D HN 0.584 nan 8.370 nan 0.000 0.419 487 K N 0.673 121.058 120.400 -0.024 0.000 2.110 487 K HA 0.367 4.687 4.320 0.000 0.000 0.263 487 K C 0.518 176.828 176.600 -0.483 0.000 0.975 487 K CA -0.381 55.756 56.287 -0.249 0.000 0.895 487 K CB 1.544 33.871 32.500 -0.288 0.000 1.060 487 K HN 0.007 nan 8.250 nan 0.000 0.448 488 E N 1.909 121.745 120.200 -0.606 0.000 2.242 488 E HA 0.336 4.686 4.350 0.000 0.000 0.275 488 E C -0.977 175.077 176.600 -0.909 0.000 1.002 488 E CA -0.440 55.627 56.400 -0.556 0.000 0.841 488 E CB 0.979 30.508 29.700 -0.285 0.000 1.109 488 E HN 0.250 nan 8.360 nan 0.000 0.394 489 F N 0.577 120.404 119.950 -0.205 0.000 2.569 489 F HA 0.273 4.800 4.527 0.000 0.000 0.312 489 F C 1.187 176.976 175.800 -0.020 0.000 1.109 489 F CA -0.839 57.107 58.000 -0.091 0.000 0.919 489 F CB 1.511 40.484 39.000 -0.045 0.000 1.211 489 F HN 0.248 nan 8.300 nan 0.000 0.446 490 K N 0.607 121.135 120.400 0.214 0.000 2.147 490 K HA -0.012 4.308 4.320 0.000 0.000 0.205 490 K C 0.401 177.162 176.600 0.268 0.000 1.049 490 K CA 1.347 57.744 56.287 0.183 0.000 0.936 490 K CB 0.016 32.598 32.500 0.138 0.000 0.722 490 K HN 0.703 nan 8.250 nan 0.000 0.446 491 S N -1.913 114.004 115.700 0.362 0.000 2.688 491 S HA 0.204 4.674 4.470 0.000 0.000 0.275 491 S C 0.183 175.090 174.600 0.512 0.000 1.175 491 S CA -0.950 57.492 58.200 0.404 0.000 0.818 491 S CB 0.360 63.717 63.200 0.261 0.000 1.157 491 S HN 0.047 nan 8.310 nan 0.000 0.482 492 F N 1.553 121.662 119.950 0.265 0.000 2.234 492 F HA 0.034 4.561 4.527 0.000 0.000 0.299 492 F C 2.095 178.039 175.800 0.240 0.000 1.087 492 F CA 1.933 60.060 58.000 0.211 0.000 1.340 492 F CB -0.253 38.770 39.000 0.038 0.000 1.031 492 F HN 0.877 nan 8.300 nan 0.000 0.500 493 D N -0.121 120.393 120.400 0.190 0.000 2.178 493 D HA -0.240 4.400 4.640 0.000 0.000 0.201 493 D C 1.548 177.881 176.300 0.055 0.000 0.980 493 D CA 1.579 55.640 54.000 0.101 0.000 0.842 493 D CB -0.177 40.713 40.800 0.149 0.000 0.948 493 D HN 0.403 nan 8.370 nan 0.000 0.472 494 D N -0.969 119.509 120.400 0.129 0.000 2.117 494 D HA -0.154 4.486 4.640 0.000 0.000 0.198 494 D C 1.929 178.254 176.300 0.041 0.000 0.982 494 D CA 0.575 54.673 54.000 0.163 0.000 0.828 494 D CB -0.343 40.635 40.800 0.297 0.000 0.967 494 D HN 0.188 nan 8.370 nan 0.000 0.464 495 F N 1.163 120.916 119.950 -0.327 0.000 2.134 495 F HA -0.062 4.465 4.527 0.000 0.000 0.299 495 F C 2.319 177.773 175.800 -0.577 0.000 1.097 495 F CA 1.366 58.836 58.000 -0.883 0.000 1.264 495 F CB -0.207 38.253 39.000 -0.901 0.000 1.001 495 F HN -0.187 nan 8.300 nan 0.000 0.479 496 R N 0.831 121.036 120.500 -0.491 0.000 2.083 496 R HA -0.232 4.108 4.340 0.000 0.000 0.237 496 R C 2.453 178.713 176.300 -0.067 0.000 1.137 496 R CA 2.032 57.924 56.100 -0.346 0.000 0.951 496 R CB -0.463 29.744 30.300 -0.155 0.000 0.851 496 R HN 0.336 nan 8.270 nan 0.000 0.434 497 K N 0.360 120.756 120.400 -0.006 0.000 2.026 497 K HA -0.174 4.146 4.320 0.000 0.000 0.208 497 K C 2.195 178.813 176.600 0.030 0.000 1.048 497 K CA 1.391 57.731 56.287 0.088 0.000 0.929 497 K CB -0.043 32.503 32.500 0.077 0.000 0.713 497 K HN -0.074 nan 8.250 nan 0.000 0.439 498 K N 0.561 120.920 120.400 -0.068 0.000 2.057 498 K HA -0.165 4.155 4.320 0.000 0.000 0.207 498 K C 1.980 178.461 176.600 -0.198 0.000 1.049 498 K CA 1.347 57.592 56.287 -0.070 0.000 0.931 498 K CB -0.574 31.963 32.500 0.062 0.000 0.714 498 K HN 0.204 nan 8.250 nan 0.000 0.440 499 F N -0.251 119.331 119.950 -0.613 0.000 2.043 499 F HA -0.263 4.264 4.527 0.000 0.000 0.297 499 F C 2.015 177.533 175.800 -0.469 0.000 1.121 499 F CA 2.067 59.632 58.000 -0.726 0.000 1.199 499 F CB -0.678 37.674 39.000 -1.080 0.000 0.968 499 F HN 0.086 nan 8.300 nan 0.000 0.478 500 W N 0.872 122.123 121.300 -0.081 0.000 2.363 500 W HA -0.122 4.538 4.660 0.000 0.000 0.296 500 W C 2.444 178.840 176.519 -0.206 0.000 1.212 500 W CA 1.215 58.471 57.345 -0.148 0.000 1.260 500 W CB -0.434 29.027 29.460 0.002 0.000 1.131 500 W HN 0.094 nan 8.180 nan 0.000 0.530 501 E N 0.137 120.365 120.200 0.047 0.000 2.077 501 E HA -0.203 4.147 4.350 0.000 0.000 0.193 501 E C 1.998 178.545 176.600 -0.088 0.000 0.989 501 E CA 1.092 57.486 56.400 -0.009 0.000 0.800 501 E CB -0.194 29.505 29.700 -0.002 0.000 0.746 501 E HN 0.203 nan 8.360 nan 0.000 0.452 502 E N 0.487 120.582 120.200 -0.176 0.000 2.077 502 E HA -0.142 4.208 4.350 0.000 0.000 0.193 502 E C 2.321 178.768 176.600 -0.256 0.000 0.989 502 E CA 0.635 56.905 56.400 -0.217 0.000 0.800 502 E CB -0.250 29.282 29.700 -0.281 0.000 0.746 502 E HN 0.116 nan 8.360 nan 0.000 0.452 503 V N 1.938 121.639 119.914 -0.356 0.000 2.287 503 V HA -0.279 3.841 4.120 0.000 0.000 0.248 503 V C 2.539 178.554 176.094 -0.132 0.000 1.053 503 V CA 2.142 64.262 62.300 -0.300 0.000 1.027 503 V CB -0.878 30.791 31.823 -0.256 0.000 0.646 503 V HN 0.342 nan 8.190 nan 0.000 0.447 504 S N -0.531 115.116 115.700 -0.089 0.000 2.469 504 S HA -0.159 4.311 4.470 0.000 0.000 0.238 504 S C 1.734 176.308 174.600 -0.044 0.000 0.998 504 S CA 1.167 59.335 58.200 -0.054 0.000 0.957 504 S CB -0.371 62.803 63.200 -0.042 0.000 0.764 504 S HN 0.660 nan 8.310 nan 0.000 0.514 505 K N 0.734 121.094 120.400 -0.067 0.000 2.379 505 K HA 0.144 4.464 4.320 0.000 0.000 0.194 505 K C 0.065 176.630 176.600 -0.059 0.000 1.031 505 K CA 0.125 56.379 56.287 -0.056 0.000 1.037 505 K CB 0.110 32.573 32.500 -0.062 0.000 0.824 505 K HN 0.350 nan 8.250 nan 0.000 0.516 506 D N 1.624 121.977 120.400 -0.078 0.000 2.365 506 D HA 0.074 4.714 4.640 0.000 0.000 0.237 506 D C -2.047 174.231 176.300 -0.036 0.000 1.190 506 D CA -2.217 51.736 54.000 -0.079 0.000 0.867 506 D CB 1.603 42.321 40.800 -0.137 0.000 1.050 506 D HN -0.141 nan 8.370 nan 0.000 0.491 507 P HA -0.174 nan 4.420 nan 0.000 0.216 507 P C 0.849 178.155 177.300 0.010 0.000 1.157 507 P CA 1.322 64.420 63.100 -0.002 0.000 0.880 507 P CB 0.354 32.048 31.700 -0.010 0.000 0.791 508 E N -1.118 119.076 120.200 -0.010 0.000 2.150 508 E HA -0.100 4.250 4.350 0.000 0.000 0.193 508 E C 1.951 178.566 176.600 0.025 0.000 0.985 508 E CA 0.795 57.192 56.400 -0.004 0.000 0.814 508 E CB -0.406 29.275 29.700 -0.031 0.000 0.752 508 E HN 0.269 nan 8.360 nan 0.000 0.466 509 L N 0.424 121.664 121.223 0.028 0.000 2.145 509 L HA -0.077 4.263 4.340 0.000 0.000 0.201 509 L C 2.715 179.780 176.870 0.326 0.000 1.075 509 L CA 0.910 55.832 54.840 0.138 0.000 0.773 509 L CB -0.463 41.604 42.059 0.014 0.000 0.936 509 L HN 0.153 nan 8.230 nan 0.000 0.451 510 S N 1.325 117.156 115.700 0.218 0.000 2.370 510 S HA -0.271 4.199 4.470 0.000 0.000 0.226 510 S C 1.896 176.666 174.600 0.283 0.000 1.033 510 S CA 1.602 59.959 58.200 0.263 0.000 1.011 510 S CB -0.615 62.649 63.200 0.107 0.000 0.852 510 S HN 0.541 nan 8.310 nan 0.000 0.457 511 K N 0.999 121.495 120.400 0.160 0.000 2.442 511 K HA -0.080 4.240 4.320 0.000 0.000 0.199 511 K C 1.745 178.395 176.600 0.083 0.000 1.044 511 K CA 1.335 57.685 56.287 0.105 0.000 0.941 511 K CB -0.376 32.158 32.500 0.058 0.000 0.759 511 K HN 0.513 nan 8.250 nan 0.000 0.472 512 Q N -0.036 119.820 119.800 0.093 0.000 2.403 512 Q HA 0.157 4.497 4.340 0.000 0.000 0.203 512 Q C -0.663 175.100 176.000 -0.395 0.000 0.932 512 Q CA 0.133 55.852 55.803 -0.140 0.000 0.945 512 Q CB 0.138 28.751 28.738 -0.209 0.000 1.045 512 Q HN 0.219 nan 8.270 nan 0.000 0.511 513 F N -0.297 119.697 119.950 0.074 0.000 2.593 513 F HA 0.269 4.796 4.527 0.000 0.000 0.320 513 F C 0.625 176.452 175.800 0.046 0.000 1.060 513 F CA -1.275 56.765 58.000 0.067 0.000 0.940 513 F CB 1.355 40.402 39.000 0.078 0.000 1.268 513 F HN -0.186 nan 8.300 nan 0.000 0.475 514 S N 0.962 116.800 115.700 0.230 0.000 2.608 514 S HA 0.299 4.769 4.470 0.000 0.000 0.261 514 S C 1.139 175.811 174.600 0.120 0.000 1.314 514 S CA -0.600 57.679 58.200 0.132 0.000 0.992 514 S CB 0.900 64.159 63.200 0.098 0.000 0.935 514 S HN 0.739 nan 8.310 nan 0.000 0.564 515 R N 0.952 121.497 120.500 0.075 0.000 2.091 515 R HA -0.120 4.220 4.340 0.000 0.000 0.238 515 R C 2.036 178.362 176.300 0.043 0.000 1.136 515 R CA 2.015 58.148 56.100 0.054 0.000 0.959 515 R CB -0.757 29.564 30.300 0.037 0.000 0.856 515 R HN 0.696 nan 8.270 nan 0.000 0.437 516 N N 0.320 119.044 118.700 0.040 0.000 2.166 516 N HA -0.130 4.610 4.740 0.000 0.000 0.186 516 N C 1.375 176.895 175.510 0.017 0.000 1.019 516 N CA 1.087 54.150 53.050 0.023 0.000 0.856 516 N CB -0.178 38.321 38.487 0.020 0.000 0.993 516 N HN 0.160 nan 8.380 nan 0.000 0.426 517 N N 0.334 119.063 118.700 0.048 0.000 2.270 517 N HA -0.009 4.731 4.740 0.000 0.000 0.181 517 N C 1.054 176.531 175.510 -0.056 0.000 1.016 517 N CA 0.654 53.716 53.050 0.020 0.000 0.870 517 N CB -0.321 38.258 38.487 0.152 0.000 0.979 517 N HN 0.335 nan 8.380 nan 0.000 0.431 518 N N 0.597 119.296 118.700 -0.001 0.000 2.166 518 N HA -0.106 4.634 4.740 0.000 0.000 0.186 518 N C 0.940 176.425 175.510 -0.042 0.000 1.019 518 N CA 0.996 54.026 53.050 -0.033 0.000 0.856 518 N CB 0.030 38.534 38.487 0.029 0.000 0.993 518 N HN 0.146 nan 8.380 nan 0.000 0.426 519 D N 0.342 120.728 120.400 -0.023 0.000 2.123 519 D HA -0.100 4.540 4.640 0.000 0.000 0.196 519 D C 1.914 178.190 176.300 -0.040 0.000 0.992 519 D CA 0.936 54.922 54.000 -0.023 0.000 0.833 519 D CB -0.018 40.775 40.800 -0.012 0.000 0.954 519 D HN 0.258 nan 8.370 nan 0.000 0.455 520 R N -0.141 120.321 120.500 -0.064 0.000 2.070 520 R HA -0.015 4.325 4.340 0.000 0.000 0.233 520 R C 2.544 178.782 176.300 -0.104 0.000 1.137 520 R CA 1.122 57.167 56.100 -0.091 0.000 0.945 520 R CB -0.279 29.943 30.300 -0.131 0.000 0.845 520 R HN 0.230 nan 8.270 nan 0.000 0.430 521 M N 0.520 120.037 119.600 -0.138 0.000 2.149 521 M HA -0.168 4.312 4.480 0.000 0.000 0.261 521 M C 2.219 178.517 176.300 -0.004 0.000 1.064 521 M CA 1.408 56.664 55.300 -0.075 0.000 1.102 521 M CB -0.265 32.276 32.600 -0.098 0.000 1.369 521 M HN -0.097 nan 8.290 nan 0.000 0.408 522 K N 1.145 121.529 120.400 -0.026 0.000 2.152 522 K HA -0.110 4.210 4.320 0.000 0.000 0.206 522 K C 1.282 177.883 176.600 0.000 0.000 1.048 522 K CA 1.273 57.553 56.287 -0.011 0.000 0.933 522 K CB -0.348 32.143 32.500 -0.015 0.000 0.721 522 K HN 0.406 nan 8.250 nan 0.000 0.447 523 V N -3.385 116.528 119.914 -0.002 0.000 3.342 523 V HA 0.451 4.571 4.120 0.000 0.000 0.322 523 V C 0.878 176.987 176.094 0.026 0.000 1.370 523 V CA 0.211 62.516 62.300 0.008 0.000 1.170 523 V CB -0.342 31.481 31.823 0.000 0.000 1.101 523 V HN 0.312 nan 8.190 nan 0.000 0.442 524 G N 0.322 109.152 108.800 0.050 0.000 2.141 524 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 524 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 524 G C 0.113 175.076 174.900 0.105 0.000 0.982 524 G CA 0.386 45.550 45.100 0.106 0.000 0.662 524 G HN 0.620 nan 8.290 nan 0.000 0.527 525 K N 0.390 120.786 120.400 -0.007 0.000 2.123 525 K HA 0.714 5.035 4.320 0.000 0.000 0.259 525 K C 0.630 176.981 176.600 -0.415 0.000 0.960 525 K CA -0.074 56.145 56.287 -0.112 0.000 0.872 525 K CB 1.728 34.170 32.500 -0.096 0.000 1.079 525 K HN 0.450 nan 8.250 nan 0.000 0.440 526 A N 3.764 126.234 122.820 -0.584 0.000 2.425 526 A HA 0.269 4.589 4.320 0.000 0.000 0.249 526 A C -2.096 175.082 177.584 -0.677 0.000 1.084 526 A CA -1.129 50.215 52.037 -1.154 0.000 0.781 526 A CB -0.363 18.286 19.000 -0.586 0.000 1.019 526 A HN 0.423 nan 8.150 nan 0.000 0.490 527 P HA 0.108 nan 4.420 nan 0.000 0.272 527 P C -0.614 176.644 177.300 -0.070 0.000 1.223 527 P CA -0.217 62.724 63.100 -0.266 0.000 0.784 527 P CB 0.554 32.148 31.700 -0.177 0.000 0.923 528 K N 1.114 121.487 120.400 -0.045 0.000 2.295 528 K HA 0.204 4.524 4.320 0.000 0.000 0.270 528 K C 0.989 177.523 176.600 -0.109 0.000 1.011 528 K CA 0.153 56.386 56.287 -0.089 0.000 0.953 528 K CB 0.342 32.809 32.500 -0.055 0.000 0.956 528 K HN 0.563 nan 8.250 nan 0.000 0.477 529 T N -0.645 113.710 114.554 -0.331 0.000 2.849 529 T HA 0.367 4.717 4.350 0.000 0.000 0.276 529 T C 0.534 175.129 174.700 -0.174 0.000 0.971 529 T CA -0.800 61.011 62.100 -0.482 0.000 0.949 529 T CB 0.975 69.380 68.868 -0.772 0.000 1.093 529 T HN 0.402 nan 8.240 nan 0.000 0.545 530 R N 0.179 120.615 120.500 -0.108 0.000 2.641 530 R HA 0.235 4.575 4.340 0.000 0.000 0.269 530 R C 1.714 177.973 176.300 -0.070 0.000 1.074 530 R CA -0.044 56.028 56.100 -0.047 0.000 1.133 530 R CB 0.086 30.378 30.300 -0.013 0.000 1.029 530 R HN 0.783 nan 8.270 nan 0.000 0.488 531 T N 1.823 116.349 114.554 -0.046 0.000 2.653 531 T HA -0.271 4.079 4.350 0.000 0.000 0.268 531 T C 1.686 176.359 174.700 -0.046 0.000 1.035 531 T CA 2.032 64.105 62.100 -0.045 0.000 1.154 531 T CB -0.165 68.686 68.868 -0.029 0.000 0.862 531 T HN 0.693 nan 8.240 nan 0.000 0.441 532 Q N 0.814 120.593 119.800 -0.036 0.000 2.368 532 Q HA -0.132 4.208 4.340 0.000 0.000 0.210 532 Q C 0.970 176.947 176.000 -0.039 0.000 0.982 532 Q CA 1.403 57.188 55.803 -0.030 0.000 0.884 532 Q CB -0.146 28.580 28.738 -0.019 0.000 0.933 532 Q HN 0.425 nan 8.270 nan 0.000 0.460 533 D N 1.202 121.565 120.400 -0.062 0.000 2.369 533 D HA 0.078 4.718 4.640 0.000 0.000 0.211 533 D C 0.904 177.143 176.300 -0.101 0.000 1.077 533 D CA 0.255 54.208 54.000 -0.080 0.000 0.842 533 D CB 0.696 41.430 40.800 -0.109 0.000 0.947 533 D HN 0.263 nan 8.370 nan 0.000 0.509 534 V N -1.107 118.750 119.914 -0.094 0.000 3.489 534 V HA 0.502 4.622 4.120 0.000 0.000 0.297 534 V C 0.313 176.375 176.094 -0.053 0.000 1.071 534 V CA -0.466 61.782 62.300 -0.088 0.000 1.074 534 V CB 1.491 33.267 31.823 -0.077 0.000 1.188 534 V HN -0.050 nan 8.190 nan 0.000 0.458 535 S N 0.612 116.287 115.700 -0.042 0.000 2.609 535 S HA 0.606 5.076 4.470 0.000 0.000 0.250 535 S C 0.117 174.703 174.600 -0.022 0.000 1.112 535 S CA 0.645 58.830 58.200 -0.026 0.000 1.102 535 S CB 0.083 63.274 63.200 -0.015 0.000 1.124 535 S HN 2.665 nan 8.310 nan 0.000 0.460 536 G N 5.051 113.838 108.800 -0.021 0.000 2.583 536 G HA2 -0.295 3.665 3.960 0.000 0.000 0.292 536 G HA3 -0.295 3.665 3.960 0.000 0.000 0.292 536 G C 0.490 175.378 174.900 -0.020 0.000 1.203 536 G CA 0.577 45.666 45.100 -0.018 0.000 0.987 536 G HN 0.694 nan 8.290 nan 0.000 0.554 537 K N 0.935 121.326 120.400 -0.016 0.000 2.525 537 K HA 0.068 4.388 4.320 0.000 0.000 0.192 537 K C 1.003 177.593 176.600 -0.017 0.000 1.029 537 K CA 0.266 56.543 56.287 -0.016 0.000 1.029 537 K CB 0.115 32.610 32.500 -0.009 0.000 0.814 537 K HN 0.316 nan 8.250 nan 0.000 0.503 538 R N 1.373 121.863 120.500 -0.017 0.000 2.296 538 R HA 0.039 4.380 4.340 0.000 0.000 0.327 538 R C 0.688 176.960 176.300 -0.047 0.000 1.137 538 R CA 0.050 56.140 56.100 -0.016 0.000 1.020 538 R CB 0.425 30.727 30.300 0.004 0.000 1.110 538 R HN 0.087 nan 8.270 nan 0.000 0.499 539 T N -2.735 111.780 114.554 -0.064 0.000 3.084 539 T HA 0.103 4.453 4.350 0.000 0.000 0.270 539 T C 0.437 175.042 174.700 -0.158 0.000 1.008 539 T CA -0.435 61.603 62.100 -0.103 0.000 0.900 539 T CB 0.335 69.157 68.868 -0.077 0.000 1.084 539 T HN 0.342 nan 8.240 nan 0.000 0.538 540 S N 0.481 116.095 115.700 -0.144 0.000 2.566 540 S HA 0.754 5.224 4.470 0.000 0.000 0.298 540 S C -0.569 173.936 174.600 -0.159 0.000 1.083 540 S CA -0.944 57.147 58.200 -0.182 0.000 0.978 540 S CB 0.739 63.866 63.200 -0.121 0.000 1.073 540 S HN 0.119 nan 8.310 nan 0.000 0.491 541 F N 1.800 121.724 119.950 -0.042 0.000 2.628 541 F HA 0.191 4.718 4.527 0.000 0.000 0.362 541 F C 1.330 177.211 175.800 0.135 0.000 1.148 541 F CA 0.646 58.678 58.000 0.053 0.000 1.352 541 F CB 0.265 39.331 39.000 0.109 0.000 1.081 541 F HN 0.617 nan 8.300 nan 0.000 0.605 542 E N 2.552 122.947 120.200 0.324 0.000 2.299 542 E HA 0.537 4.887 4.350 0.000 0.000 0.265 542 E C -1.234 175.463 176.600 0.161 0.000 0.911 542 E CA -1.012 55.536 56.400 0.247 0.000 0.789 542 E CB 2.195 32.025 29.700 0.218 0.000 1.246 542 E HN 0.365 nan 8.360 nan 0.000 0.427 543 L N 2.137 123.448 121.223 0.148 0.000 2.282 543 L HA 0.357 4.697 4.340 0.000 0.000 0.288 543 L C -0.359 176.469 176.870 -0.070 0.000 1.033 543 L CA -0.686 54.175 54.840 0.035 0.000 0.807 543 L CB 0.526 42.649 42.059 0.107 0.000 1.209 543 L HN 0.511 nan 8.230 nan 0.000 0.423 544 H N 1.820 120.733 119.070 -0.261 0.000 2.458 544 H HA 0.350 4.906 4.556 0.000 0.000 0.330 544 H C -1.058 174.145 175.328 -0.209 0.000 1.111 544 H CA -0.465 55.446 56.048 -0.228 0.000 1.245 544 H CB 0.859 30.474 29.762 -0.245 0.000 1.456 544 H HN 0.467 nan 8.280 nan 0.000 0.488 545 H N 3.571 122.208 119.070 -0.721 0.000 2.594 545 H HA 0.079 4.635 4.556 0.000 0.000 0.304 545 H C 0.790 175.608 175.328 -0.851 0.000 1.068 545 H CA -0.300 55.373 56.048 -0.625 0.000 1.308 545 H CB 1.329 30.808 29.762 -0.471 0.000 1.409 545 H HN 0.767 nan 8.280 nan 0.000 0.460 546 E N 3.577 123.547 120.200 -0.383 0.000 2.031 546 E HA -0.101 4.249 4.350 0.000 0.000 0.193 546 E C 0.028 176.585 176.600 -0.072 0.000 0.994 546 E CA 1.340 57.641 56.400 -0.165 0.000 0.800 546 E CB 0.246 29.930 29.700 -0.026 0.000 0.752 546 E HN 0.509 nan 8.360 nan 0.000 0.447 556 Y N 0.918 121.180 120.300 -0.063 0.000 2.636 556 Y HA 0.567 5.117 4.550 0.000 0.000 0.260 556 Y C 0.929 176.733 175.900 -0.160 0.000 1.177 556 Y CA -0.353 57.636 58.100 -0.185 0.000 1.209 556 Y CB 0.652 39.070 38.460 -0.070 0.000 1.166 556 Y HN 0.362 nan 8.280 nan 0.000 0.531 557 D N 0.917 121.317 120.400 -0.001 0.000 2.374 557 D HA 0.090 4.730 4.640 0.000 0.000 0.240 557 D C 1.045 177.339 176.300 -0.010 0.000 1.229 557 D CA 0.154 54.162 54.000 0.013 0.000 0.895 557 D CB 0.624 41.428 40.800 0.008 0.000 1.046 557 D HN 0.266 nan 8.370 nan 0.000 0.498 558 M N 1.563 121.176 119.600 0.023 0.000 2.346 558 M HA -0.117 4.364 4.480 0.000 0.000 0.263 558 M C 0.688 177.018 176.300 0.050 0.000 1.064 558 M CA 0.907 56.243 55.300 0.059 0.000 1.083 558 M CB 0.094 32.792 32.600 0.163 0.000 1.399 558 M HN 0.322 nan 8.290 nan 0.000 0.435 559 D N 0.234 120.657 120.400 0.039 0.000 2.347 559 D HA -0.057 4.583 4.640 0.000 0.000 0.215 559 D C 0.849 177.159 176.300 0.017 0.000 0.976 559 D CA 0.896 54.917 54.000 0.035 0.000 0.884 559 D CB 0.000 40.820 40.800 0.033 0.000 0.915 559 D HN 0.295 nan 8.370 nan 0.000 0.526 560 D N -0.274 120.124 120.400 -0.004 0.000 2.398 560 D HA 0.188 4.828 4.640 0.000 0.000 0.210 560 D C 0.401 176.656 176.300 -0.074 0.000 1.094 560 D CA -0.065 53.920 54.000 -0.025 0.000 0.839 560 D CB 1.316 42.102 40.800 -0.023 0.000 0.963 560 D HN 0.205 nan 8.370 nan 0.000 0.506 561 I N 0.674 121.198 120.570 -0.077 0.000 2.460 561 I HA 0.266 4.436 4.170 0.000 0.000 0.298 561 I C 0.198 176.281 176.117 -0.056 0.000 0.989 561 I CA -0.473 60.739 61.300 -0.146 0.000 1.173 561 I CB 1.863 39.769 38.000 -0.157 0.000 1.338 561 I HN -0.203 nan 8.210 nan 0.000 0.456 562 S N 4.059 119.724 115.700 -0.058 0.000 2.618 562 S HA 0.705 5.175 4.470 0.000 0.000 0.277 562 S C -1.009 173.583 174.600 -0.012 0.000 1.138 562 S CA -0.842 57.368 58.200 0.016 0.000 0.844 562 S CB 1.933 65.170 63.200 0.062 0.000 1.127 562 S HN 0.232 nan 8.310 nan 0.000 0.474 563 V N 1.986 121.902 119.914 0.003 0.000 2.370 563 V HA 0.714 4.834 4.120 0.000 0.000 0.279 563 V C 0.076 176.183 176.094 0.022 0.000 1.029 563 V CA -0.443 61.858 62.300 0.000 0.000 0.870 563 V CB 0.630 32.390 31.823 -0.104 0.000 0.984 563 V HN 1.025 nan 8.190 nan 0.000 0.451 564 V N 1.556 121.531 119.914 0.103 0.000 3.040 564 V HA 0.840 4.960 4.120 0.000 0.000 0.312 564 V C 0.149 176.394 176.094 0.252 0.000 1.115 564 V CA -0.592 61.780 62.300 0.120 0.000 0.998 564 V CB 1.914 33.722 31.823 -0.026 0.000 1.042 564 V HN 0.844 nan 8.190 nan 0.000 0.433 565 T N -0.492 114.176 114.554 0.190 0.000 2.828 565 T HA 0.458 4.808 4.350 0.000 0.000 0.290 565 T C -1.816 172.913 174.700 0.048 0.000 1.019 565 T CA -1.193 60.924 62.100 0.028 0.000 1.031 565 T CB 1.132 69.979 68.868 -0.034 0.000 1.001 565 T HN 0.568 nan 8.240 nan 0.000 0.531 566 P HA -0.054 nan 4.420 nan 0.000 0.215 566 P C 1.612 178.951 177.300 0.065 0.000 1.157 566 P CA 1.076 64.215 63.100 0.065 0.000 0.868 566 P CB 0.071 31.769 31.700 -0.002 0.000 0.788 567 K N -0.387 120.022 120.400 0.015 0.000 2.032 567 K HA -0.229 4.091 4.320 0.000 0.000 0.209 567 K C 2.332 178.950 176.600 0.031 0.000 1.048 567 K CA 1.481 57.775 56.287 0.012 0.000 0.927 567 K CB -0.175 32.320 32.500 -0.008 0.000 0.712 567 K HN -0.211 nan 8.250 nan 0.000 0.441 568 R N 0.165 120.690 120.500 0.041 0.000 2.075 568 R HA -0.106 4.234 4.340 0.000 0.000 0.232 568 R C 2.054 178.394 176.300 0.067 0.000 1.126 568 R CA 1.972 58.093 56.100 0.035 0.000 0.963 568 R CB -0.835 29.481 30.300 0.026 0.000 0.858 568 R HN 0.482 nan 8.270 nan 0.000 0.435 569 H N -0.570 118.489 119.070 -0.017 0.000 2.352 569 H HA -0.108 4.448 4.556 0.000 0.000 0.299 569 H C 1.872 177.231 175.328 0.053 0.000 1.097 569 H CA 1.875 57.921 56.048 -0.003 0.000 1.311 569 H CB 0.032 29.840 29.762 0.077 0.000 1.377 569 H HN 0.210 nan 8.280 nan 0.000 0.504 570 I N 0.642 121.258 120.570 0.076 0.000 2.179 570 I HA -0.259 3.911 4.170 0.000 0.000 0.242 570 I C 1.992 178.121 176.117 0.020 0.000 1.088 570 I CA 1.271 62.575 61.300 0.007 0.000 1.357 570 I CB -0.217 37.780 38.000 -0.005 0.000 1.051 570 I HN 0.287 nan 8.210 nan 0.000 0.409 571 D N 0.869 121.275 120.400 0.011 0.000 2.178 571 D HA -0.123 4.517 4.640 0.000 0.000 0.201 571 D C 2.230 178.511 176.300 -0.032 0.000 0.980 571 D CA 1.175 55.171 54.000 -0.007 0.000 0.842 571 D CB -0.119 40.675 40.800 -0.009 0.000 0.948 571 D HN 0.320 nan 8.370 nan 0.000 0.472 572 I N 0.524 121.051 120.570 -0.072 0.000 2.113 572 I HA -0.256 3.914 4.170 0.000 0.000 0.238 572 I C 1.939 177.945 176.117 -0.185 0.000 1.070 572 I CA 1.110 62.301 61.300 -0.182 0.000 1.332 572 I CB -0.354 37.418 38.000 -0.380 0.000 1.044 572 I HN 0.149 nan 8.210 nan 0.000 0.402 573 H N 0.353 119.396 119.070 -0.045 0.000 2.567 573 H HA -0.024 4.532 4.556 0.000 0.000 0.276 573 H C 1.667 176.980 175.328 -0.024 0.000 1.016 573 H CA 0.669 56.704 56.048 -0.021 0.000 1.186 573 H CB -0.127 29.607 29.762 -0.047 0.000 1.351 573 H HN 0.312 nan 8.280 nan 0.000 0.605 574 R N -0.567 119.961 120.500 0.047 0.000 2.437 574 R HA 0.125 4.465 4.340 0.000 0.000 0.257 574 R C 0.978 177.282 176.300 0.007 0.000 0.927 574 R CA 0.526 56.642 56.100 0.026 0.000 1.078 574 R CB 0.769 31.078 30.300 0.014 0.000 1.161 574 R HN 0.363 nan 8.270 nan 0.000 0.529 575 G N 0.931 109.728 108.800 -0.005 0.000 2.175 575 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 575 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 575 G C -0.120 174.770 174.900 -0.016 0.000 0.982 575 G CA 0.244 45.338 45.100 -0.010 0.000 0.641 575 G HN 0.307 nan 8.290 nan 0.000 0.527 576 K N 0.000 120.388 120.400 -0.021 0.000 2.780 576 K HA 0.000 4.320 4.320 0.000 0.000 0.191 576 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 576 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543