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 2jbg_1_D DATA FIRST_RESID 448 DATA SEQUENCE NKPGKATGKG KPVNNKWLNN AGKDLGSPVP DRIANKLRDK EFKSFDDFRK DATA SEQUENCE KFWEEVSKDP ELSKQFSRNN NDRMKVGKAP KTRTQDVSGK RTSFELHHEX DATA SEQUENCE XXXXXXXVYD MDAISVVTPK RHIDIHRGK 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 448 N HA 0.000 nan 4.740 nan 0.000 0.220 448 N C 0.000 175.591 175.510 0.135 0.000 1.280 448 N CA 0.000 53.123 53.050 0.122 0.000 0.885 448 N CB 0.000 38.528 38.487 0.068 0.000 1.341 449 K N 2.934 123.424 120.400 0.150 0.000 2.185 449 K HA 0.464 4.784 4.320 0.000 0.000 0.269 449 K C -2.433 174.329 176.600 0.271 0.000 0.987 449 K CA -2.289 54.094 56.287 0.159 0.000 0.865 449 K CB 1.145 33.713 32.500 0.112 0.000 1.090 449 K HN -0.051 nan 8.250 nan 0.000 0.450 450 P HA 0.265 nan 4.420 nan 0.000 0.272 450 P C -0.286 177.092 177.300 0.130 0.000 1.248 450 P CA -0.202 62.994 63.100 0.161 0.000 0.799 450 P CB 0.601 32.345 31.700 0.074 0.000 0.997 451 G N -0.866 107.872 108.800 -0.104 0.000 2.336 451 G HA2 0.242 4.202 3.960 0.000 0.000 0.300 451 G HA3 0.242 4.202 3.960 0.000 0.000 0.300 451 G C -1.840 172.827 174.900 -0.388 0.000 1.375 451 G CA -0.806 44.187 45.100 -0.178 0.000 0.885 451 G HN 0.458 nan 8.290 nan 0.000 0.599 452 K N -0.234 120.051 120.400 -0.191 0.000 2.156 452 K HA 0.736 5.056 4.320 0.000 0.000 0.250 452 K C 0.184 176.806 176.600 0.035 0.000 0.955 452 K CA -0.351 55.875 56.287 -0.101 0.000 0.855 452 K CB 2.247 34.721 32.500 -0.044 0.000 1.101 452 K HN 0.839 nan 8.250 nan 0.000 0.434 453 A N 1.510 124.459 122.820 0.216 0.000 2.366 453 A HA 0.396 4.716 4.320 0.000 0.000 0.272 453 A C -0.014 177.683 177.584 0.188 0.000 1.135 453 A CA -0.180 52.035 52.037 0.296 0.000 0.804 453 A CB 0.121 19.460 19.000 0.565 0.000 1.064 453 A HN 0.736 nan 8.150 nan 0.000 0.499 454 T N -0.713 113.926 114.554 0.142 0.000 2.906 454 T HA 0.894 5.244 4.350 0.000 0.000 0.295 454 T C -0.095 174.655 174.700 0.084 0.000 1.075 454 T CA -0.149 62.010 62.100 0.099 0.000 1.005 454 T CB 1.660 70.572 68.868 0.073 0.000 1.136 454 T HN 2.520 nan 8.240 nan 0.000 0.498 455 G N 0.720 109.560 108.800 0.068 0.000 2.334 455 G HA2 0.284 4.244 3.960 0.000 0.000 0.566 455 G HA3 0.284 4.244 3.960 0.000 0.000 0.566 455 G C -0.348 174.585 174.900 0.054 0.000 1.413 455 G CA 0.050 45.184 45.100 0.057 0.000 0.993 455 G HN 0.914 nan 8.290 nan 0.000 0.642 456 K N -0.297 120.128 120.400 0.043 0.000 2.329 456 K HA 0.554 4.874 4.320 0.000 0.000 0.198 456 K C 1.614 178.235 176.600 0.034 0.000 1.085 456 K CA 2.294 58.601 56.287 0.034 0.000 0.961 456 K CB -0.151 32.364 32.500 0.024 0.000 0.971 456 K HN 2.546 nan 8.250 nan 0.000 0.502 457 G N 0.508 109.333 108.800 0.041 0.000 2.584 457 G HA2 -0.223 3.737 3.960 0.000 0.000 0.229 457 G HA3 -0.223 3.737 3.960 0.000 0.000 0.229 457 G C -1.154 173.766 174.900 0.033 0.000 1.320 457 G CA 0.008 45.135 45.100 0.045 0.000 0.891 457 G HN 0.230 nan 8.290 nan 0.000 0.573 458 K N 0.548 120.964 120.400 0.027 0.000 2.556 458 K HA 0.528 4.848 4.320 0.000 0.000 0.274 458 K C -2.802 173.795 176.600 -0.004 0.000 0.966 458 K CA -1.512 54.788 56.287 0.022 0.000 0.865 458 K CB 3.311 35.840 32.500 0.047 0.000 1.444 458 K HN 0.492 nan 8.250 nan 0.000 0.433 459 P HA 0.090 nan 4.420 nan 0.000 0.275 459 P C -0.687 176.607 177.300 -0.011 0.000 1.227 459 P CA -0.384 62.701 63.100 -0.026 0.000 0.781 459 P CB 1.010 32.702 31.700 -0.013 0.000 0.906 460 V N 0.186 120.074 119.914 -0.043 0.000 2.914 460 V HA 0.587 4.707 4.120 0.000 0.000 0.314 460 V C 0.012 176.112 176.094 0.011 0.000 1.084 460 V CA -1.114 61.191 62.300 0.008 0.000 0.963 460 V CB 1.541 33.337 31.823 -0.044 0.000 1.025 460 V HN 0.620 nan 8.190 nan 0.000 0.432 461 N N 1.968 120.705 118.700 0.060 0.000 2.443 461 N HA 0.204 4.944 4.740 0.000 0.000 0.294 461 N C 0.646 176.188 175.510 0.054 0.000 1.289 461 N CA -0.087 52.989 53.050 0.043 0.000 0.966 461 N CB -0.316 38.197 38.487 0.044 0.000 1.122 461 N HN 0.810 nan 8.380 nan 0.000 0.569 462 N N -1.122 117.600 118.700 0.036 0.000 2.501 462 N HA -0.039 4.701 4.740 0.000 0.000 0.195 462 N C -0.527 174.998 175.510 0.026 0.000 1.213 462 N CA 0.298 53.364 53.050 0.027 0.000 0.864 462 N CB -0.096 38.397 38.487 0.009 0.000 0.999 462 N HN 0.379 nan 8.380 nan 0.000 0.454 463 K N -0.263 120.172 120.400 0.058 0.000 3.012 463 K HA 0.042 4.362 4.320 0.000 0.000 0.207 463 K C 0.210 176.870 176.600 0.100 0.000 1.130 463 K CA -0.647 55.662 56.287 0.036 0.000 1.021 463 K CB -0.626 31.883 32.500 0.016 0.000 0.736 463 K HN 0.073 nan 8.250 nan 0.000 0.448 464 W N 1.501 122.767 121.300 -0.056 0.000 2.277 464 W HA -0.254 4.406 4.660 0.000 0.000 0.327 464 W C 0.583 177.088 176.519 -0.024 0.000 1.284 464 W CA 1.851 59.183 57.345 -0.022 0.000 1.277 464 W CB -0.262 29.205 29.460 0.011 0.000 1.141 464 W HN 0.166 nan 8.180 nan 0.000 0.482 465 L N 1.474 122.539 121.223 -0.264 0.000 2.728 465 L HA 0.075 4.415 4.340 0.000 0.000 0.235 465 L C 1.287 178.048 176.870 -0.181 0.000 1.197 465 L CA -0.110 54.450 54.840 -0.467 0.000 0.992 465 L CB -0.958 40.666 42.059 -0.724 0.000 1.263 465 L HN -0.028 nan 8.230 nan 0.000 0.484 466 N N 0.862 119.512 118.700 -0.084 0.000 2.381 466 N HA -0.107 4.633 4.740 0.000 0.000 0.182 466 N C 0.864 176.369 175.510 -0.009 0.000 1.025 466 N CA 1.070 54.105 53.050 -0.026 0.000 0.888 466 N CB 0.006 38.489 38.487 -0.007 0.000 0.965 466 N HN 0.411 nan 8.380 nan 0.000 0.438 467 N N -0.659 118.026 118.700 -0.024 0.000 2.275 467 N HA 0.237 4.977 4.740 0.000 0.000 0.236 467 N C 0.601 176.106 175.510 -0.008 0.000 1.154 467 N CA -0.166 52.881 53.050 -0.006 0.000 0.866 467 N CB 0.658 39.148 38.487 0.004 0.000 1.093 467 N HN 0.102 nan 8.380 nan 0.000 0.515 468 A N 0.345 123.160 122.820 -0.008 0.000 2.121 468 A HA 0.020 4.340 4.320 0.000 0.000 0.218 468 A C 1.905 179.536 177.584 0.078 0.000 1.154 468 A CA 1.185 53.243 52.037 0.035 0.000 0.679 468 A CB -0.257 18.820 19.000 0.129 0.000 0.795 468 A HN 0.346 nan 8.150 nan 0.000 0.458 469 G N -0.913 107.925 108.800 0.064 0.000 3.523 469 G HA2 0.381 4.341 3.960 0.000 0.000 0.270 469 G HA3 0.381 4.341 3.960 0.000 0.000 0.270 469 G C 0.158 175.069 174.900 0.018 0.000 1.134 469 G CA 0.027 45.153 45.100 0.043 0.000 0.825 469 G HN 0.419 nan 8.290 nan 0.000 0.534 470 K N 0.515 120.921 120.400 0.011 0.000 2.498 470 K HA 0.396 4.716 4.320 0.000 0.000 0.254 470 K C -0.370 176.226 176.600 -0.006 0.000 0.933 470 K CA -0.556 55.732 56.287 0.002 0.000 0.806 470 K CB 1.768 34.271 32.500 0.005 0.000 1.301 470 K HN -0.033 nan 8.250 nan 0.000 0.432 471 D N 1.104 121.496 120.400 -0.013 0.000 3.771 471 D HA -0.303 4.337 4.640 0.000 0.000 0.145 471 D C 0.702 176.981 176.300 -0.035 0.000 0.892 471 D CA 1.956 55.945 54.000 -0.018 0.000 1.080 471 D CB -0.514 40.284 40.800 -0.003 0.000 0.498 471 D HN 0.586 nan 8.370 nan 0.000 0.499 472 L N 1.375 122.589 121.223 -0.015 0.000 2.700 472 L HA 0.426 4.766 4.340 0.000 0.000 0.234 472 L C 1.538 178.410 176.870 0.004 0.000 1.156 472 L CA 0.434 55.268 54.840 -0.010 0.000 0.946 472 L CB -0.279 41.808 42.059 0.046 0.000 1.216 472 L HN 0.706 nan 8.230 nan 0.000 0.493 473 G N 0.221 109.018 108.800 -0.005 0.000 2.598 473 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 473 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 473 G C -0.260 174.638 174.900 -0.004 0.000 1.302 473 G CA -0.344 44.751 45.100 -0.008 0.000 0.903 473 G HN 0.212 nan 8.290 nan 0.000 0.575 474 S N 3.218 118.888 115.700 -0.049 0.000 2.585 474 S HA 0.709 5.179 4.470 0.000 0.000 0.277 474 S C -1.774 172.910 174.600 0.140 0.000 1.241 474 S CA -0.299 57.895 58.200 -0.010 0.000 1.041 474 S CB 2.059 65.067 63.200 -0.320 0.000 0.987 474 S HN 0.786 nan 8.310 nan 0.000 0.512 475 P HA 0.266 nan 4.420 nan 0.000 0.278 475 P C -0.825 176.717 177.300 0.403 0.000 1.266 475 P CA -0.577 62.675 63.100 0.254 0.000 0.807 475 P CB 0.551 32.356 31.700 0.176 0.000 1.094 476 V N 2.596 122.659 119.914 0.249 0.000 2.479 476 V HA 0.086 4.206 4.120 0.000 0.000 0.281 476 V C -1.907 174.256 176.094 0.115 0.000 1.031 476 V CA -1.086 61.371 62.300 0.261 0.000 1.038 476 V CB -0.192 31.747 31.823 0.192 0.000 0.981 476 V HN 0.547 nan 8.190 nan 0.000 0.478 477 P HA 0.062 nan 4.420 nan 0.000 0.268 477 P C 0.276 177.507 177.300 -0.114 0.000 1.204 477 P CA -0.156 62.807 63.100 -0.227 0.000 0.768 477 P CB 0.521 31.882 31.700 -0.564 0.000 0.842 478 D N 3.652 124.004 120.400 -0.081 0.000 2.123 478 D HA -0.217 4.423 4.640 0.000 0.000 0.196 478 D C 1.485 177.749 176.300 -0.060 0.000 0.992 478 D CA 1.657 55.631 54.000 -0.044 0.000 0.833 478 D CB -0.595 40.186 40.800 -0.031 0.000 0.954 478 D HN 0.226 nan 8.370 nan 0.000 0.455 479 R N -0.251 120.189 120.500 -0.100 0.000 2.091 479 R HA -0.015 4.325 4.340 0.000 0.000 0.238 479 R C 2.343 178.577 176.300 -0.109 0.000 1.136 479 R CA 0.980 57.020 56.100 -0.101 0.000 0.959 479 R CB -0.254 29.969 30.300 -0.128 0.000 0.856 479 R HN 0.247 nan 8.270 nan 0.000 0.437 480 I N 0.203 120.681 120.570 -0.154 0.000 2.252 480 I HA -0.161 4.009 4.170 0.000 0.000 0.245 480 I C 2.312 178.405 176.117 -0.040 0.000 1.102 480 I CA 1.397 62.602 61.300 -0.159 0.000 1.385 480 I CB -1.429 36.410 38.000 -0.268 0.000 1.064 480 I HN 0.163 nan 8.210 nan 0.000 0.414 481 A N 1.120 123.947 122.820 0.010 0.000 1.940 481 A HA -0.250 4.070 4.320 0.000 0.000 0.219 481 A C 2.111 179.729 177.584 0.057 0.000 1.176 481 A CA 2.152 54.234 52.037 0.074 0.000 0.631 481 A CB -1.207 17.834 19.000 0.068 0.000 0.814 481 A HN 0.560 nan 8.150 nan 0.000 0.446 482 N N -0.674 118.036 118.700 0.016 0.000 2.223 482 N HA -0.118 4.622 4.740 0.000 0.000 0.185 482 N C 1.380 176.899 175.510 0.015 0.000 1.016 482 N CA 1.016 54.073 53.050 0.012 0.000 0.863 482 N CB -0.010 38.471 38.487 -0.010 0.000 0.983 482 N HN 0.295 nan 8.380 nan 0.000 0.429 483 K N 0.606 121.010 120.400 0.005 0.000 2.243 483 K HA 0.082 4.402 4.320 0.000 0.000 0.201 483 K C 1.587 178.220 176.600 0.054 0.000 1.051 483 K CA 0.521 56.811 56.287 0.006 0.000 0.970 483 K CB 0.172 32.651 32.500 -0.035 0.000 0.755 483 K HN 0.288 nan 8.250 nan 0.000 0.465 484 L N 0.006 121.293 121.223 0.107 0.000 2.515 484 L HA 0.182 4.522 4.340 0.000 0.000 0.223 484 L C 1.157 178.177 176.870 0.252 0.000 1.079 484 L CA -0.295 54.687 54.840 0.237 0.000 0.857 484 L CB 0.072 42.314 42.059 0.306 0.000 1.050 484 L HN 0.003 nan 8.230 nan 0.000 0.476 485 R N 1.756 122.354 120.500 0.164 0.000 2.537 485 R HA -0.126 4.214 4.340 0.000 0.000 0.281 485 R C -0.138 176.215 176.300 0.090 0.000 0.988 485 R CA 0.775 56.953 56.100 0.131 0.000 1.077 485 R CB 0.048 30.398 30.300 0.082 0.000 0.932 485 R HN 0.228 nan 8.270 nan 0.000 0.409 486 D N 1.292 121.741 120.400 0.082 0.000 3.077 486 D HA -0.166 4.474 4.640 0.000 0.000 0.212 486 D C -0.845 175.436 176.300 -0.031 0.000 1.125 486 D CA 1.214 55.229 54.000 0.024 0.000 0.970 486 D CB -0.519 40.286 40.800 0.008 0.000 1.110 486 D HN 0.604 nan 8.370 nan 0.000 0.419 487 K N 0.675 121.056 120.400 -0.031 0.000 2.118 487 K HA 0.401 4.721 4.320 0.000 0.000 0.267 487 K C 0.318 176.605 176.600 -0.522 0.000 0.991 487 K CA -0.477 55.648 56.287 -0.270 0.000 0.916 487 K CB 1.002 33.309 32.500 -0.321 0.000 1.041 487 K HN -0.043 nan 8.250 nan 0.000 0.455 488 E N 1.435 121.266 120.200 -0.614 0.000 2.249 488 E HA 0.332 4.682 4.350 0.000 0.000 0.280 488 E C -1.068 175.021 176.600 -0.853 0.000 1.016 488 E CA -0.197 55.878 56.400 -0.542 0.000 0.830 488 E CB 0.475 30.001 29.700 -0.290 0.000 1.081 488 E HN 0.212 nan 8.360 nan 0.000 0.395 489 F N 1.033 120.868 119.950 -0.192 0.000 2.539 489 F HA 0.328 4.855 4.527 0.000 0.000 0.318 489 F C 1.051 176.843 175.800 -0.014 0.000 1.135 489 F CA -0.914 57.039 58.000 -0.079 0.000 0.915 489 F CB 1.765 40.749 39.000 -0.028 0.000 1.176 489 F HN 0.319 nan 8.300 nan 0.000 0.440 490 K N 0.795 121.328 120.400 0.222 0.000 2.283 490 K HA 0.025 4.345 4.320 0.000 0.000 0.202 490 K C 0.098 176.863 176.600 0.274 0.000 1.048 490 K CA 0.988 57.387 56.287 0.187 0.000 0.948 490 K CB 0.058 32.641 32.500 0.137 0.000 0.742 490 K HN 0.681 nan 8.250 nan 0.000 0.458 491 S N -2.101 113.836 115.700 0.395 0.000 2.595 491 S HA 0.155 4.625 4.470 0.000 0.000 0.270 491 S C 0.060 174.967 174.600 0.511 0.000 1.145 491 S CA -0.983 57.468 58.200 0.418 0.000 0.825 491 S CB 0.223 63.581 63.200 0.264 0.000 1.107 491 S HN 0.025 nan 8.310 nan 0.000 0.461 492 F N 1.774 121.853 119.950 0.216 0.000 2.134 492 F HA -0.052 4.475 4.527 0.000 0.000 0.299 492 F C 2.169 178.104 175.800 0.225 0.000 1.097 492 F CA 2.274 60.347 58.000 0.122 0.000 1.264 492 F CB -0.251 38.719 39.000 -0.050 0.000 1.001 492 F HN 0.902 nan 8.300 nan 0.000 0.479 493 D N 0.046 120.572 120.400 0.210 0.000 2.158 493 D HA -0.265 4.375 4.640 0.000 0.000 0.197 493 D C 1.668 178.006 176.300 0.064 0.000 0.995 493 D CA 1.754 55.825 54.000 0.119 0.000 0.846 493 D CB -0.309 40.589 40.800 0.163 0.000 0.941 493 D HN 0.459 nan 8.370 nan 0.000 0.456 494 D N -1.118 119.367 120.400 0.142 0.000 2.117 494 D HA -0.164 4.476 4.640 0.000 0.000 0.198 494 D C 1.983 178.317 176.300 0.057 0.000 0.982 494 D CA 0.619 54.724 54.000 0.174 0.000 0.828 494 D CB -0.391 40.596 40.800 0.310 0.000 0.967 494 D HN 0.207 nan 8.370 nan 0.000 0.464 495 F N 1.139 120.921 119.950 -0.279 0.000 2.134 495 F HA -0.047 4.480 4.527 0.000 0.000 0.299 495 F C 2.324 177.798 175.800 -0.543 0.000 1.097 495 F CA 1.458 58.982 58.000 -0.795 0.000 1.264 495 F CB -0.273 38.269 39.000 -0.763 0.000 1.001 495 F HN -0.182 nan 8.300 nan 0.000 0.479 496 R N 0.728 120.920 120.500 -0.512 0.000 2.083 496 R HA -0.186 4.154 4.340 0.000 0.000 0.237 496 R C 2.268 178.531 176.300 -0.062 0.000 1.137 496 R CA 2.024 57.910 56.100 -0.357 0.000 0.951 496 R CB -0.277 29.930 30.300 -0.156 0.000 0.851 496 R HN 0.266 nan 8.270 nan 0.000 0.434 497 K N 0.203 120.603 120.400 -0.001 0.000 2.026 497 K HA -0.139 4.181 4.320 0.000 0.000 0.208 497 K C 2.248 178.862 176.600 0.024 0.000 1.048 497 K CA 1.226 57.566 56.287 0.088 0.000 0.929 497 K CB -0.115 32.431 32.500 0.077 0.000 0.713 497 K HN 0.009 nan 8.250 nan 0.000 0.439 498 K N 0.761 121.119 120.400 -0.070 0.000 2.063 498 K HA -0.149 4.171 4.320 0.000 0.000 0.208 498 K C 2.006 178.479 176.600 -0.212 0.000 1.048 498 K CA 1.218 57.459 56.287 -0.077 0.000 0.928 498 K CB -0.412 32.117 32.500 0.048 0.000 0.713 498 K HN 0.086 nan 8.250 nan 0.000 0.442 499 F N -0.060 119.510 119.950 -0.634 0.000 2.043 499 F HA -0.262 4.265 4.527 0.000 0.000 0.297 499 F C 1.985 177.487 175.800 -0.497 0.000 1.121 499 F CA 1.982 59.523 58.000 -0.764 0.000 1.199 499 F CB -0.754 37.546 39.000 -1.166 0.000 0.968 499 F HN 0.075 nan 8.300 nan 0.000 0.478 500 W N 0.844 122.032 121.300 -0.187 0.000 2.374 500 W HA -0.104 4.556 4.660 0.000 0.000 0.288 500 W C 2.401 178.770 176.519 -0.249 0.000 1.218 500 W CA 1.174 58.375 57.345 -0.239 0.000 1.245 500 W CB -0.424 29.009 29.460 -0.046 0.000 1.126 500 W HN 0.111 nan 8.180 nan 0.000 0.545 501 E N 0.086 120.291 120.200 0.007 0.000 2.106 501 E HA -0.185 4.165 4.350 0.000 0.000 0.192 501 E C 2.010 178.548 176.600 -0.103 0.000 0.984 501 E CA 0.980 57.364 56.400 -0.028 0.000 0.806 501 E CB -0.132 29.562 29.700 -0.011 0.000 0.750 501 E HN 0.169 nan 8.360 nan 0.000 0.458 502 E N 0.453 120.538 120.200 -0.192 0.000 2.077 502 E HA -0.135 4.215 4.350 0.000 0.000 0.193 502 E C 2.293 178.736 176.600 -0.262 0.000 0.989 502 E CA 0.609 56.875 56.400 -0.223 0.000 0.800 502 E CB -0.238 29.296 29.700 -0.277 0.000 0.746 502 E HN 0.108 nan 8.360 nan 0.000 0.452 503 V N 1.936 121.626 119.914 -0.373 0.000 2.287 503 V HA -0.285 3.835 4.120 0.000 0.000 0.248 503 V C 2.567 178.574 176.094 -0.144 0.000 1.053 503 V CA 2.138 64.249 62.300 -0.315 0.000 1.027 503 V CB -0.885 30.762 31.823 -0.292 0.000 0.646 503 V HN 0.347 nan 8.190 nan 0.000 0.447 504 S N -0.345 115.295 115.700 -0.101 0.000 2.442 504 S HA -0.199 4.271 4.470 0.000 0.000 0.236 504 S C 1.798 176.371 174.600 -0.046 0.000 1.007 504 S CA 1.332 59.497 58.200 -0.058 0.000 0.965 504 S CB -0.387 62.786 63.200 -0.044 0.000 0.773 504 S HN 0.664 nan 8.310 nan 0.000 0.504 505 K N 0.740 121.098 120.400 -0.069 0.000 2.356 505 K HA 0.136 4.456 4.320 0.000 0.000 0.195 505 K C 0.141 176.705 176.600 -0.060 0.000 1.037 505 K CA 0.215 56.468 56.287 -0.057 0.000 1.014 505 K CB 0.029 32.492 32.500 -0.061 0.000 0.815 505 K HN 0.361 nan 8.250 nan 0.000 0.507 506 D N 1.587 121.938 120.400 -0.082 0.000 2.336 506 D HA 0.064 4.704 4.640 0.000 0.000 0.249 506 D C -2.027 174.249 176.300 -0.041 0.000 1.213 506 D CA -2.178 51.773 54.000 -0.082 0.000 0.870 506 D CB 1.614 42.331 40.800 -0.138 0.000 1.076 506 D HN -0.138 nan 8.370 nan 0.000 0.483 507 P HA -0.153 nan 4.420 nan 0.000 0.216 507 P C 0.801 178.105 177.300 0.005 0.000 1.153 507 P CA 1.238 64.335 63.100 -0.005 0.000 0.858 507 P CB 0.335 32.029 31.700 -0.011 0.000 0.789 508 E N -1.079 119.111 120.200 -0.016 0.000 2.204 508 E HA -0.099 4.251 4.350 0.000 0.000 0.194 508 E C 1.879 178.485 176.600 0.010 0.000 0.989 508 E CA 0.791 57.183 56.400 -0.014 0.000 0.824 508 E CB -0.391 29.284 29.700 -0.042 0.000 0.756 508 E HN 0.288 nan 8.360 nan 0.000 0.477 509 L N 0.314 121.545 121.223 0.015 0.000 2.200 509 L HA -0.055 4.285 4.340 0.000 0.000 0.200 509 L C 2.692 179.744 176.870 0.302 0.000 1.072 509 L CA 0.801 55.712 54.840 0.118 0.000 0.787 509 L CB -0.476 41.579 42.059 -0.006 0.000 0.957 509 L HN 0.131 nan 8.230 nan 0.000 0.459 510 S N 1.485 117.307 115.700 0.205 0.000 2.374 510 S HA -0.290 4.180 4.470 0.000 0.000 0.227 510 S C 1.901 176.661 174.600 0.266 0.000 1.037 510 S CA 1.771 60.121 58.200 0.251 0.000 1.024 510 S CB -0.669 62.593 63.200 0.103 0.000 0.861 510 S HN 0.548 nan 8.310 nan 0.000 0.456 511 K N 1.076 121.565 120.400 0.148 0.000 2.360 511 K HA -0.096 4.224 4.320 0.000 0.000 0.201 511 K C 1.860 178.501 176.600 0.069 0.000 1.046 511 K CA 1.418 57.761 56.287 0.094 0.000 0.940 511 K CB -0.395 32.135 32.500 0.049 0.000 0.748 511 K HN 0.518 nan 8.250 nan 0.000 0.465 512 Q N -0.058 119.782 119.800 0.066 0.000 2.444 512 Q HA 0.134 4.474 4.340 0.000 0.000 0.206 512 Q C -0.588 175.160 176.000 -0.419 0.000 0.948 512 Q CA 0.218 55.922 55.803 -0.166 0.000 0.946 512 Q CB 0.101 28.695 28.738 -0.241 0.000 1.027 512 Q HN 0.226 nan 8.270 nan 0.000 0.513 513 F N -0.251 119.743 119.950 0.074 0.000 2.561 513 F HA 0.264 4.791 4.527 0.000 0.000 0.321 513 F C 0.647 176.476 175.800 0.047 0.000 1.065 513 F CA -1.284 56.757 58.000 0.069 0.000 0.934 513 F CB 1.336 40.384 39.000 0.080 0.000 1.215 513 F HN -0.188 nan 8.300 nan 0.000 0.471 514 S N 1.080 116.916 115.700 0.227 0.000 2.608 514 S HA 0.288 4.758 4.470 0.000 0.000 0.261 514 S C 1.131 175.804 174.600 0.123 0.000 1.314 514 S CA -0.620 57.659 58.200 0.132 0.000 0.992 514 S CB 0.860 64.119 63.200 0.099 0.000 0.935 514 S HN 0.736 nan 8.310 nan 0.000 0.564 515 R N 1.005 121.551 120.500 0.077 0.000 2.091 515 R HA -0.116 4.224 4.340 0.000 0.000 0.238 515 R C 1.951 178.278 176.300 0.045 0.000 1.136 515 R CA 1.990 58.123 56.100 0.056 0.000 0.959 515 R CB -0.760 29.563 30.300 0.038 0.000 0.856 515 R HN 0.700 nan 8.270 nan 0.000 0.437 516 N N 0.223 118.948 118.700 0.043 0.000 2.244 516 N HA -0.097 4.643 4.740 0.000 0.000 0.183 516 N C 1.347 176.869 175.510 0.020 0.000 1.016 516 N CA 0.840 53.906 53.050 0.026 0.000 0.866 516 N CB -0.054 38.446 38.487 0.022 0.000 0.980 516 N HN 0.152 nan 8.380 nan 0.000 0.430 517 N N 0.178 118.910 118.700 0.053 0.000 2.354 517 N HA 0.027 4.768 4.740 0.000 0.000 0.179 517 N C 0.960 176.445 175.510 -0.043 0.000 1.021 517 N CA 0.577 53.643 53.050 0.028 0.000 0.887 517 N CB -0.157 38.424 38.487 0.158 0.000 0.974 517 N HN 0.310 nan 8.380 nan 0.000 0.437 518 N N 0.595 119.302 118.700 0.011 0.000 2.142 518 N HA -0.089 4.651 4.740 0.000 0.000 0.186 518 N C 0.912 176.402 175.510 -0.034 0.000 1.023 518 N CA 0.933 53.971 53.050 -0.021 0.000 0.852 518 N CB 0.070 38.580 38.487 0.038 0.000 0.998 518 N HN 0.115 nan 8.380 nan 0.000 0.424 519 D N 0.434 120.824 120.400 -0.016 0.000 2.149 519 D HA -0.117 4.523 4.640 0.000 0.000 0.198 519 D C 1.881 178.159 176.300 -0.036 0.000 0.990 519 D CA 0.955 54.944 54.000 -0.018 0.000 0.839 519 D CB -0.040 40.754 40.800 -0.009 0.000 0.948 519 D HN 0.258 nan 8.370 nan 0.000 0.460 520 R N -0.188 120.277 120.500 -0.058 0.000 2.073 520 R HA 0.008 4.348 4.340 0.000 0.000 0.234 520 R C 2.520 178.761 176.300 -0.099 0.000 1.134 520 R CA 1.036 57.085 56.100 -0.085 0.000 0.952 520 R CB -0.224 30.003 30.300 -0.121 0.000 0.850 520 R HN 0.231 nan 8.270 nan 0.000 0.433 521 M N 0.362 119.885 119.600 -0.127 0.000 2.213 521 M HA -0.145 4.336 4.480 0.000 0.000 0.263 521 M C 2.162 178.458 176.300 -0.007 0.000 1.062 521 M CA 1.325 56.581 55.300 -0.074 0.000 1.105 521 M CB -0.185 32.357 32.600 -0.098 0.000 1.385 521 M HN -0.106 nan 8.290 nan 0.000 0.417 522 K N 1.088 121.473 120.400 -0.025 0.000 2.209 522 K HA -0.098 4.222 4.320 0.000 0.000 0.204 522 K C 1.342 177.943 176.600 0.001 0.000 1.048 522 K CA 1.194 57.474 56.287 -0.011 0.000 0.940 522 K CB -0.269 32.223 32.500 -0.013 0.000 0.729 522 K HN 0.390 nan 8.250 nan 0.000 0.451 523 V N -3.555 116.358 119.914 -0.001 0.000 3.514 523 V HA 0.436 4.556 4.120 0.000 0.000 0.301 523 V C 0.954 177.064 176.094 0.026 0.000 1.346 523 V CA 0.316 62.621 62.300 0.008 0.000 1.156 523 V CB -0.284 31.539 31.823 0.000 0.000 1.029 523 V HN 0.310 nan 8.190 nan 0.000 0.428 524 G N 0.316 109.145 108.800 0.048 0.000 2.157 524 G HA2 -0.224 3.736 3.960 0.000 0.000 0.239 524 G HA3 -0.224 3.736 3.960 0.000 0.000 0.239 524 G C 0.070 175.031 174.900 0.102 0.000 0.982 524 G CA 0.258 45.418 45.100 0.100 0.000 0.650 524 G HN 0.616 nan 8.290 nan 0.000 0.527 525 K N 0.534 120.930 120.400 -0.007 0.000 2.138 525 K HA 0.718 5.038 4.320 0.000 0.000 0.263 525 K C 0.605 176.958 176.600 -0.411 0.000 0.965 525 K CA -0.080 56.139 56.287 -0.113 0.000 0.868 525 K CB 1.867 34.311 32.500 -0.092 0.000 1.083 525 K HN 0.469 nan 8.250 nan 0.000 0.443 526 A N 4.121 126.561 122.820 -0.633 0.000 2.462 526 A HA 0.241 4.561 4.320 0.000 0.000 0.243 526 A C -2.048 175.129 177.584 -0.679 0.000 1.076 526 A CA -1.036 50.259 52.037 -1.238 0.000 0.773 526 A CB -0.427 18.173 19.000 -0.665 0.000 1.010 526 A HN 0.438 nan 8.150 nan 0.000 0.493 527 P HA 0.108 nan 4.420 nan 0.000 0.272 527 P C -0.652 176.619 177.300 -0.048 0.000 1.223 527 P CA -0.233 62.727 63.100 -0.232 0.000 0.784 527 P CB 0.533 32.152 31.700 -0.135 0.000 0.923 528 K N 1.217 121.594 120.400 -0.037 0.000 2.326 528 K HA 0.198 4.519 4.320 0.000 0.000 0.275 528 K C 0.957 177.482 176.600 -0.124 0.000 1.018 528 K CA 0.151 56.383 56.287 -0.091 0.000 0.962 528 K CB 0.344 32.811 32.500 -0.054 0.000 0.953 528 K HN 0.558 nan 8.250 nan 0.000 0.475 529 T N -0.168 114.170 114.554 -0.358 0.000 2.810 529 T HA 0.362 4.712 4.350 0.000 0.000 0.277 529 T C 0.571 175.157 174.700 -0.189 0.000 0.973 529 T CA -0.774 61.019 62.100 -0.512 0.000 0.949 529 T CB 0.953 69.378 68.868 -0.738 0.000 1.075 529 T HN 0.411 nan 8.240 nan 0.000 0.537 530 R N 0.079 120.507 120.500 -0.121 0.000 2.679 530 R HA 0.250 4.590 4.340 0.000 0.000 0.269 530 R C 1.747 178.002 176.300 -0.075 0.000 1.076 530 R CA -0.099 55.968 56.100 -0.054 0.000 1.160 530 R CB 0.029 30.317 30.300 -0.019 0.000 1.054 530 R HN 0.769 nan 8.270 nan 0.000 0.507 531 T N 1.525 116.050 114.554 -0.049 0.000 2.737 531 T HA -0.242 4.108 4.350 0.000 0.000 0.269 531 T C 1.607 176.279 174.700 -0.047 0.000 1.040 531 T CA 1.896 63.968 62.100 -0.047 0.000 1.142 531 T CB -0.139 68.711 68.868 -0.031 0.000 0.861 531 T HN 0.675 nan 8.240 nan 0.000 0.456 532 Q N 0.774 120.552 119.800 -0.038 0.000 2.437 532 Q HA -0.077 4.263 4.340 0.000 0.000 0.210 532 Q C 0.837 176.813 176.000 -0.040 0.000 0.972 532 Q CA 1.129 56.913 55.803 -0.031 0.000 0.903 532 Q CB -0.046 28.680 28.738 -0.020 0.000 0.967 532 Q HN 0.414 nan 8.270 nan 0.000 0.486 533 D N 1.195 121.556 120.400 -0.065 0.000 2.398 533 D HA 0.078 4.718 4.640 0.000 0.000 0.210 533 D C 0.847 177.087 176.300 -0.099 0.000 1.094 533 D CA 0.177 54.129 54.000 -0.081 0.000 0.839 533 D CB 0.819 41.551 40.800 -0.113 0.000 0.963 533 D HN 0.243 nan 8.370 nan 0.000 0.506 534 V N -0.874 118.984 119.914 -0.094 0.000 3.441 534 V HA 0.475 4.595 4.120 0.000 0.000 0.300 534 V C 0.327 176.391 176.094 -0.050 0.000 1.091 534 V CA -0.422 61.827 62.300 -0.085 0.000 1.099 534 V CB 1.546 33.323 31.823 -0.076 0.000 1.138 534 V HN -0.045 nan 8.190 nan 0.000 0.471 535 S N 1.171 116.848 115.700 -0.038 0.000 2.571 535 S HA 0.619 5.089 4.470 0.000 0.000 0.238 535 S C 0.203 174.790 174.600 -0.021 0.000 1.153 535 S CA 0.666 58.852 58.200 -0.023 0.000 1.141 535 S CB -0.025 63.168 63.200 -0.011 0.000 1.133 535 S HN 2.632 nan 8.310 nan 0.000 0.464 536 G N 5.060 113.848 108.800 -0.021 0.000 2.561 536 G HA2 -0.317 3.643 3.960 0.000 0.000 0.289 536 G HA3 -0.317 3.643 3.960 0.000 0.000 0.289 536 G C 0.508 175.396 174.900 -0.020 0.000 1.169 536 G CA 0.658 45.747 45.100 -0.018 0.000 0.980 536 G HN 0.690 nan 8.290 nan 0.000 0.550 537 K N 0.938 121.329 120.400 -0.016 0.000 2.459 537 K HA 0.129 4.449 4.320 0.000 0.000 0.193 537 K C 1.079 177.669 176.600 -0.017 0.000 1.030 537 K CA 0.329 56.607 56.287 -0.015 0.000 1.026 537 K CB 0.149 32.643 32.500 -0.010 0.000 0.809 537 K HN 0.317 nan 8.250 nan 0.000 0.504 538 R N 1.478 121.968 120.500 -0.016 0.000 2.308 538 R HA 0.049 4.389 4.340 0.000 0.000 0.325 538 R C 0.435 176.708 176.300 -0.044 0.000 1.161 538 R CA 0.071 56.163 56.100 -0.015 0.000 1.022 538 R CB 0.390 30.694 30.300 0.005 0.000 1.091 538 R HN 0.118 nan 8.270 nan 0.000 0.497 539 T N -2.695 111.822 114.554 -0.061 0.000 3.084 539 T HA 0.107 4.457 4.350 0.000 0.000 0.270 539 T C 0.422 175.028 174.700 -0.156 0.000 1.008 539 T CA -0.443 61.596 62.100 -0.101 0.000 0.900 539 T CB 0.302 69.124 68.868 -0.077 0.000 1.084 539 T HN 0.353 nan 8.240 nan 0.000 0.538 540 S N 0.375 115.988 115.700 -0.145 0.000 2.568 540 S HA 0.756 5.226 4.470 0.000 0.000 0.293 540 S C -0.592 173.910 174.600 -0.163 0.000 1.089 540 S CA -0.972 57.115 58.200 -0.189 0.000 0.945 540 S CB 0.744 63.871 63.200 -0.122 0.000 1.077 540 S HN 0.111 nan 8.310 nan 0.000 0.485 541 F N 1.713 121.630 119.950 -0.056 0.000 2.628 541 F HA 0.217 4.744 4.527 0.000 0.000 0.362 541 F C 1.333 177.204 175.800 0.119 0.000 1.148 541 F CA 0.677 58.696 58.000 0.032 0.000 1.352 541 F CB 0.224 39.263 39.000 0.065 0.000 1.081 541 F HN 0.638 nan 8.300 nan 0.000 0.605 542 E N 2.010 122.408 120.200 0.330 0.000 2.320 542 E HA 0.559 4.909 4.350 0.000 0.000 0.264 542 E C -1.232 175.483 176.600 0.192 0.000 0.923 542 E CA -1.021 55.542 56.400 0.272 0.000 0.796 542 E CB 2.102 31.960 29.700 0.263 0.000 1.262 542 E HN 0.361 nan 8.360 nan 0.000 0.428 543 L N 2.051 123.399 121.223 0.209 0.000 2.272 543 L HA 0.374 4.715 4.340 0.000 0.000 0.289 543 L C -0.468 176.420 176.870 0.030 0.000 1.032 543 L CA -0.692 54.215 54.840 0.112 0.000 0.810 543 L CB 0.668 42.872 42.059 0.242 0.000 1.205 543 L HN 0.501 nan 8.230 nan 0.000 0.422 544 H N 1.832 120.783 119.070 -0.199 0.000 2.457 544 H HA 0.403 4.959 4.556 0.000 0.000 0.335 544 H C -1.065 174.173 175.328 -0.150 0.000 1.115 544 H CA -0.450 55.522 56.048 -0.126 0.000 1.219 544 H CB 0.866 30.514 29.762 -0.191 0.000 1.471 544 H HN 0.464 nan 8.280 nan 0.000 0.491 545 H N 2.263 120.911 119.070 -0.703 0.000 2.473 545 H HA 0.243 4.799 4.556 0.000 0.000 0.327 545 H C 0.090 174.929 175.328 -0.814 0.000 1.105 545 H CA -0.479 55.200 56.048 -0.616 0.000 1.280 545 H CB 1.135 30.633 29.762 -0.440 0.000 1.450 545 H HN 0.726 nan 8.280 nan 0.000 0.492 556 Y N -0.193 120.075 120.300 -0.052 0.000 2.716 556 Y HA 0.509 5.059 4.550 0.000 0.000 0.260 556 Y C 0.496 176.274 175.900 -0.205 0.000 1.141 556 Y CA -0.317 57.643 58.100 -0.232 0.000 1.168 556 Y CB 0.500 38.878 38.460 -0.136 0.000 1.189 556 Y HN 0.833 nan 8.280 nan 0.000 0.549 557 D N 0.899 121.285 120.400 -0.023 0.000 2.374 557 D HA 0.100 4.740 4.640 0.000 0.000 0.240 557 D C 1.042 177.308 176.300 -0.057 0.000 1.229 557 D CA 0.214 54.207 54.000 -0.011 0.000 0.895 557 D CB 0.693 41.493 40.800 -0.000 0.000 1.046 557 D HN 0.298 nan 8.370 nan 0.000 0.498 558 M N 1.647 121.236 119.600 -0.017 0.000 2.446 558 M HA -0.098 4.382 4.480 0.000 0.000 0.263 558 M C 0.728 177.036 176.300 0.013 0.000 1.066 558 M CA 0.821 56.130 55.300 0.015 0.000 1.087 558 M CB 0.153 32.825 32.600 0.120 0.000 1.406 558 M HN 0.308 nan 8.290 nan 0.000 0.459 559 D N 0.269 120.675 120.400 0.010 0.000 2.347 559 D HA 0.069 4.709 4.640 0.000 0.000 0.213 559 D C 1.463 177.758 176.300 -0.008 0.000 0.985 559 D CA 0.684 54.691 54.000 0.012 0.000 0.879 559 D CB 0.346 41.157 40.800 0.017 0.000 0.919 559 D HN 0.346 nan 8.370 nan 0.000 0.526 560 A N -0.088 122.709 122.820 -0.039 0.000 2.431 560 A HA 0.246 4.566 4.320 0.000 0.000 0.239 560 A C 0.859 178.360 177.584 -0.138 0.000 1.230 560 A CA -0.228 51.770 52.037 -0.066 0.000 0.928 560 A CB 0.438 19.404 19.000 -0.058 0.000 1.006 560 A HN 0.033 nan 8.150 nan 0.000 0.520 561 I N 1.621 122.100 120.570 -0.151 0.000 2.385 561 I HA 0.374 4.544 4.170 0.000 0.000 0.294 561 I C 0.153 176.206 176.117 -0.108 0.000 0.988 561 I CA -0.302 60.861 61.300 -0.228 0.000 1.265 561 I CB 1.941 39.787 38.000 -0.258 0.000 1.388 561 I HN 0.291 nan 8.210 nan 0.000 0.480 562 S N 4.683 120.328 115.700 -0.092 0.000 2.627 562 S HA 0.699 5.169 4.470 0.000 0.000 0.283 562 S C -0.907 173.678 174.600 -0.025 0.000 1.127 562 S CA -0.852 57.343 58.200 -0.009 0.000 0.863 562 S CB 1.995 65.222 63.200 0.045 0.000 1.121 562 S HN 0.223 nan 8.310 nan 0.000 0.479 563 V N 1.961 121.868 119.914 -0.012 0.000 2.370 563 V HA 0.728 4.848 4.120 0.000 0.000 0.279 563 V C 0.015 176.111 176.094 0.004 0.000 1.029 563 V CA -0.397 61.898 62.300 -0.009 0.000 0.870 563 V CB 0.670 32.422 31.823 -0.118 0.000 0.984 563 V HN 1.034 nan 8.190 nan 0.000 0.451 564 V N 1.549 121.514 119.914 0.085 0.000 3.078 564 V HA 0.828 4.948 4.120 0.000 0.000 0.311 564 V C 0.051 176.287 176.094 0.236 0.000 1.138 564 V CA -0.584 61.778 62.300 0.103 0.000 1.007 564 V CB 1.935 33.728 31.823 -0.050 0.000 1.045 564 V HN 0.842 nan 8.190 nan 0.000 0.432 565 T N -0.522 114.142 114.554 0.183 0.000 2.828 565 T HA 0.469 4.819 4.350 0.000 0.000 0.290 565 T C -1.786 172.942 174.700 0.046 0.000 1.019 565 T CA -1.061 61.055 62.100 0.026 0.000 1.031 565 T CB 1.141 69.988 68.868 -0.035 0.000 1.001 565 T HN 0.584 nan 8.240 nan 0.000 0.531 566 P HA -0.043 nan 4.420 nan 0.000 0.215 566 P C 1.602 178.945 177.300 0.071 0.000 1.157 566 P CA 1.063 64.205 63.100 0.069 0.000 0.868 566 P CB 0.062 31.764 31.700 0.003 0.000 0.788 567 K N -0.292 120.119 120.400 0.019 0.000 2.032 567 K HA -0.234 4.086 4.320 0.000 0.000 0.209 567 K C 2.339 178.962 176.600 0.037 0.000 1.048 567 K CA 1.514 57.812 56.287 0.017 0.000 0.927 567 K CB -0.203 32.294 32.500 -0.005 0.000 0.712 567 K HN -0.223 nan 8.250 nan 0.000 0.441 568 R N 0.137 120.663 120.500 0.045 0.000 2.092 568 R HA -0.113 4.227 4.340 0.000 0.000 0.231 568 R C 2.037 178.382 176.300 0.076 0.000 1.119 568 R CA 2.020 58.144 56.100 0.040 0.000 0.970 568 R CB -0.817 29.499 30.300 0.026 0.000 0.864 568 R HN 0.503 nan 8.270 nan 0.000 0.440 569 H N -0.664 118.402 119.070 -0.006 0.000 2.352 569 H HA -0.083 4.473 4.556 0.000 0.000 0.299 569 H C 1.867 177.242 175.328 0.077 0.000 1.097 569 H CA 1.732 57.789 56.048 0.014 0.000 1.311 569 H CB 0.062 29.878 29.762 0.090 0.000 1.377 569 H HN 0.207 nan 8.280 nan 0.000 0.504 570 I N 0.560 121.198 120.570 0.113 0.000 2.179 570 I HA -0.259 3.911 4.170 0.000 0.000 0.242 570 I C 1.995 178.138 176.117 0.043 0.000 1.088 570 I CA 1.235 62.558 61.300 0.039 0.000 1.357 570 I CB -0.205 37.803 38.000 0.013 0.000 1.051 570 I HN 0.290 nan 8.210 nan 0.000 0.409 571 D N 0.937 121.352 120.400 0.026 0.000 2.144 571 D HA -0.133 4.507 4.640 0.000 0.000 0.199 571 D C 2.234 178.519 176.300 -0.024 0.000 0.984 571 D CA 1.219 55.221 54.000 0.003 0.000 0.834 571 D CB -0.170 40.629 40.800 -0.003 0.000 0.955 571 D HN 0.304 nan 8.370 nan 0.000 0.465 572 I N 0.597 121.128 120.570 -0.065 0.000 2.127 572 I HA -0.276 3.894 4.170 0.000 0.000 0.241 572 I C 1.985 177.984 176.117 -0.196 0.000 1.075 572 I CA 1.178 62.368 61.300 -0.183 0.000 1.334 572 I CB -0.322 37.453 38.000 -0.376 0.000 1.040 572 I HN 0.170 nan 8.210 nan 0.000 0.405 573 H N 0.987 120.025 119.070 -0.053 0.000 2.567 573 H HA 0.056 4.612 4.556 0.000 0.000 0.276 573 H C 1.241 176.552 175.328 -0.028 0.000 1.016 573 H CA 0.697 56.725 56.048 -0.034 0.000 1.186 573 H CB 0.011 29.734 29.762 -0.064 0.000 1.351 573 H HN 0.381 nan 8.280 nan 0.000 0.605 574 R N -0.624 119.905 120.500 0.048 0.000 2.543 574 R HA 0.160 4.500 4.340 0.000 0.000 0.323 574 R C 1.017 177.321 176.300 0.006 0.000 1.002 574 R CA 0.349 56.465 56.100 0.027 0.000 1.106 574 R CB 1.028 31.339 30.300 0.018 0.000 1.280 574 R HN 0.294 nan 8.270 nan 0.000 0.549 575 G N 1.740 110.535 108.800 -0.007 0.000 2.184 575 G HA2 -0.335 3.625 3.960 0.000 0.000 0.264 575 G HA3 -0.335 3.625 3.960 0.000 0.000 0.264 575 G C 0.223 175.113 174.900 -0.017 0.000 0.975 575 G CA 0.459 45.551 45.100 -0.013 0.000 0.642 575 G HN 0.265 nan 8.290 nan 0.000 0.536 576 K N 0.000 120.389 120.400 -0.018 0.000 2.780 576 K HA 0.000 4.320 4.320 0.000 0.000 0.191 576 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 576 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543