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 2r6a_1_C DATA FIRST_RESID 455 DATA SEQUENCE KLLPAFQNAE RLLLAHXXRS RDVALVVQER IGGRFNIEEH RALAAYIYAF DATA SEQUENCE YEEGHEADPG ALISRIPGEL QPLASELSLL LIADDVSEQE LEDYIRHVLN DATA SEQUENCE RPKWLXLKVK EQEKTEAERR KDFLTAARIA KEXIEXKKXL S 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 455 K HA 0.000 nan 4.320 nan 0.000 0.191 455 K C 0.000 176.584 176.600 -0.027 0.000 0.988 455 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 455 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 456 L N 2.863 124.069 121.223 -0.028 0.000 2.395 456 L HA 0.320 4.660 4.340 0.000 0.000 0.269 456 L C -0.055 176.787 176.870 -0.046 0.000 1.133 456 L CA -0.225 54.592 54.840 -0.037 0.000 0.812 456 L CB 0.302 42.341 42.059 -0.034 0.000 1.125 456 L HN 0.471 nan 8.230 nan 0.000 0.452 457 L N 4.124 125.307 121.223 -0.067 0.000 2.418 457 L HA 0.403 4.743 4.340 0.000 0.000 0.265 457 L C -1.845 174.961 176.870 -0.106 0.000 1.143 457 L CA -1.478 53.305 54.840 -0.095 0.000 0.809 457 L CB -0.281 41.703 42.059 -0.125 0.000 1.124 457 L HN 0.483 nan 8.230 nan 0.000 0.456 458 P HA 0.157 nan 4.420 nan 0.000 0.272 458 P C 0.010 177.218 177.300 -0.152 0.000 1.230 458 P CA -0.254 62.796 63.100 -0.083 0.000 0.788 458 P CB 0.555 32.270 31.700 0.026 0.000 0.949 459 A N 2.524 125.307 122.820 -0.061 0.000 1.892 459 A HA -0.243 4.077 4.320 0.000 0.000 0.218 459 A C 1.897 179.407 177.584 -0.123 0.000 1.188 459 A CA 2.235 54.194 52.037 -0.130 0.000 0.631 459 A CB -1.875 17.034 19.000 -0.151 0.000 0.822 459 A HN 0.724 nan 8.150 nan 0.000 0.447 460 F N 0.329 120.289 119.950 0.017 0.000 2.161 460 F HA -0.186 4.341 4.527 0.000 0.000 0.300 460 F C 2.172 178.017 175.800 0.076 0.000 1.089 460 F CA 1.887 59.948 58.000 0.102 0.000 1.282 460 F CB -0.817 38.266 39.000 0.137 0.000 1.010 460 F HN 0.362 nan 8.300 nan 0.000 0.485 461 Q N 0.687 119.805 119.800 -1.137 0.000 2.049 461 Q HA -0.177 4.163 4.340 0.000 0.000 0.198 461 Q C 1.989 177.789 176.000 -0.334 0.000 0.971 461 Q CA 1.605 56.937 55.803 -0.785 0.000 0.833 461 Q CB -0.217 28.033 28.738 -0.814 0.000 0.896 461 Q HN 0.444 nan 8.270 nan 0.000 0.434 462 N N 0.638 119.163 118.700 -0.290 0.000 2.104 462 N HA -0.181 4.559 4.740 0.000 0.000 0.190 462 N C 1.623 176.984 175.510 -0.249 0.000 1.024 462 N CA 1.461 54.378 53.050 -0.221 0.000 0.853 462 N CB -0.443 37.940 38.487 -0.174 0.000 1.008 462 N HN 0.364 nan 8.380 nan 0.000 0.424 463 A N 1.251 123.950 122.820 -0.203 0.000 1.933 463 A HA -0.155 4.165 4.320 0.000 0.000 0.218 463 A C 2.117 179.598 177.584 -0.172 0.000 1.175 463 A CA 1.394 53.320 52.037 -0.185 0.000 0.628 463 A CB -0.399 18.641 19.000 0.067 0.000 0.814 463 A HN 0.361 nan 8.150 nan 0.000 0.444 464 E N -0.609 119.547 120.200 -0.074 0.000 2.072 464 E HA -0.145 4.205 4.350 0.000 0.000 0.190 464 E C 2.372 178.802 176.600 -0.283 0.000 0.982 464 E CA 0.886 57.291 56.400 0.008 0.000 0.803 464 E CB -0.147 29.622 29.700 0.117 0.000 0.755 464 E HN 0.559 nan 8.360 nan 0.000 0.453 465 R N 0.646 120.910 120.500 -0.392 0.000 2.070 465 R HA -0.115 4.225 4.340 0.000 0.000 0.233 465 R C 2.533 178.651 176.300 -0.303 0.000 1.137 465 R CA 1.087 56.955 56.100 -0.388 0.000 0.945 465 R CB -0.460 29.678 30.300 -0.269 0.000 0.845 465 R HN 0.132 nan 8.270 nan 0.000 0.430 466 L N 0.372 121.401 121.223 -0.324 0.000 2.042 466 L HA -0.222 4.118 4.340 0.000 0.000 0.210 466 L C 2.338 179.079 176.870 -0.215 0.000 1.076 466 L CA 0.783 55.421 54.840 -0.336 0.000 0.749 466 L CB -0.360 41.378 42.059 -0.536 0.000 0.893 466 L HN 0.168 nan 8.230 nan 0.000 0.432 467 L N -0.896 120.192 121.223 -0.225 0.000 2.017 467 L HA -0.225 4.115 4.340 0.000 0.000 0.208 467 L C 2.312 179.197 176.870 0.024 0.000 1.073 467 L CA 1.665 56.503 54.840 -0.003 0.000 0.745 467 L CB -0.620 41.498 42.059 0.098 0.000 0.894 467 L HN 0.081 nan 8.230 nan 0.000 0.432 468 L N -0.578 120.586 121.223 -0.099 0.000 2.012 468 L HA -0.178 4.162 4.340 0.000 0.000 0.210 468 L C 2.645 179.427 176.870 -0.147 0.000 1.073 468 L CA 2.071 56.804 54.840 -0.178 0.000 0.748 468 L CB -1.561 40.296 42.059 -0.336 0.000 0.891 468 L HN 0.318 nan 8.230 nan 0.000 0.431 469 A N -1.920 120.793 122.820 -0.178 0.000 1.940 469 A HA -0.163 4.157 4.320 0.000 0.000 0.219 469 A C 1.449 178.920 177.584 -0.188 0.000 1.176 469 A CA 1.015 52.927 52.037 -0.208 0.000 0.631 469 A CB -0.717 18.119 19.000 -0.273 0.000 0.814 469 A HN 0.431 nan 8.150 nan 0.000 0.446 474 S N 0.342 116.094 115.700 0.087 0.000 2.720 474 S HA 0.357 4.827 4.470 0.000 0.000 0.278 474 S C 0.123 174.769 174.600 0.077 0.000 1.172 474 S CA -0.707 57.546 58.200 0.088 0.000 1.019 474 S CB 1.085 64.340 63.200 0.091 0.000 1.049 474 S HN 0.088 nan 8.310 nan 0.000 0.483 475 R N 2.748 123.287 120.500 0.066 0.000 2.240 475 R HA 0.123 4.463 4.340 0.000 0.000 0.203 475 R C 1.107 177.342 176.300 -0.108 0.000 1.011 475 R CA 0.526 56.623 56.100 -0.006 0.000 1.007 475 R CB -0.812 29.488 30.300 0.001 0.000 0.911 475 R HN 0.661 nan 8.270 nan 0.000 0.468 476 D N 0.204 120.577 120.400 -0.045 0.000 2.117 476 D HA -0.083 4.557 4.640 0.000 0.000 0.198 476 D C 1.605 177.894 176.300 -0.018 0.000 0.982 476 D CA 0.844 54.817 54.000 -0.044 0.000 0.828 476 D CB 0.395 41.191 40.800 -0.007 0.000 0.967 476 D HN -0.066 nan 8.370 nan 0.000 0.464 477 V N 0.244 120.169 119.914 0.017 0.000 2.649 477 V HA 0.004 4.124 4.120 0.000 0.000 0.248 477 V C 2.377 178.517 176.094 0.077 0.000 1.054 477 V CA 1.229 63.556 62.300 0.045 0.000 1.073 477 V CB -0.402 31.459 31.823 0.063 0.000 0.699 477 V HN 0.228 nan 8.190 nan 0.000 0.463 478 A N 0.159 123.026 122.820 0.078 0.000 1.940 478 A HA -0.157 4.163 4.320 0.000 0.000 0.219 478 A C 2.197 179.877 177.584 0.160 0.000 1.176 478 A CA 1.720 53.840 52.037 0.139 0.000 0.631 478 A CB -0.484 18.595 19.000 0.133 0.000 0.814 478 A HN 0.499 nan 8.150 nan 0.000 0.446 479 L N -0.668 120.577 121.223 0.036 0.000 2.109 479 L HA -0.124 4.216 4.340 0.000 0.000 0.207 479 L C 2.475 179.362 176.870 0.029 0.000 1.086 479 L CA 0.806 55.648 54.840 0.004 0.000 0.760 479 L CB -0.450 41.551 42.059 -0.097 0.000 0.910 479 L HN 0.247 nan 8.230 nan 0.000 0.437 480 V N -0.810 119.125 119.914 0.035 0.000 2.358 480 V HA -0.216 3.904 4.120 0.000 0.000 0.246 480 V C 2.369 178.501 176.094 0.064 0.000 1.047 480 V CA 1.344 63.666 62.300 0.036 0.000 1.035 480 V CB -0.187 31.653 31.823 0.030 0.000 0.658 480 V HN 0.200 nan 8.190 nan 0.000 0.452 481 V N -0.360 119.627 119.914 0.121 0.000 2.626 481 V HA -0.279 3.841 4.120 0.000 0.000 0.252 481 V C 2.376 178.578 176.094 0.180 0.000 1.067 481 V CA 1.985 64.387 62.300 0.169 0.000 1.081 481 V CB -0.587 31.395 31.823 0.264 0.000 0.686 481 V HN 0.593 nan 8.190 nan 0.000 0.468 482 Q N -0.183 119.709 119.800 0.154 0.000 2.079 482 Q HA -0.259 4.081 4.340 0.000 0.000 0.200 482 Q C 2.240 178.178 176.000 -0.103 0.000 0.974 482 Q CA 1.919 57.663 55.803 -0.099 0.000 0.840 482 Q CB 0.107 28.691 28.738 -0.256 0.000 0.898 482 Q HN 0.645 nan 8.270 nan 0.000 0.430 483 E N -0.371 119.804 120.200 -0.042 0.000 2.051 483 E HA -0.066 4.284 4.350 0.000 0.000 0.189 483 E C 2.016 178.602 176.600 -0.023 0.000 0.979 483 E CA 0.813 57.191 56.400 -0.037 0.000 0.803 483 E CB 0.167 29.854 29.700 -0.022 0.000 0.761 483 E HN 0.155 nan 8.360 nan 0.000 0.451 484 R N -0.264 120.232 120.500 -0.006 0.000 2.115 484 R HA 0.119 4.459 4.340 0.000 0.000 0.226 484 R C 0.362 176.650 176.300 -0.021 0.000 1.100 484 R CA 0.659 56.755 56.100 -0.007 0.000 0.980 484 R CB 0.086 30.390 30.300 0.007 0.000 0.875 484 R HN 0.214 nan 8.270 nan 0.000 0.445 485 I N -1.157 119.399 120.570 -0.024 0.000 2.608 485 I HA 0.198 4.368 4.170 0.000 0.000 0.295 485 I C 1.409 177.519 176.117 -0.012 0.000 1.049 485 I CA -0.641 60.618 61.300 -0.069 0.000 1.063 485 I CB 2.106 39.981 38.000 -0.208 0.000 1.248 485 I HN 0.009 nan 8.210 nan 0.000 0.424 486 G N 4.051 112.850 108.800 -0.002 0.000 2.739 486 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 486 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 486 G C 0.769 175.769 174.900 0.167 0.000 1.298 486 G CA 0.740 45.869 45.100 0.048 0.000 0.804 486 G HN 0.750 nan 8.290 nan 0.000 0.623 487 G N -2.646 106.414 108.800 0.434 0.000 2.448 487 G HA2 0.462 4.422 3.960 0.000 0.000 0.285 487 G HA3 0.462 4.422 3.960 0.000 0.000 0.285 487 G C 0.653 175.701 174.900 0.248 0.000 1.176 487 G CA 0.174 45.456 45.100 0.303 0.000 0.852 487 G HN 0.526 nan 8.290 nan 0.000 0.530 488 R N -0.942 119.653 120.500 0.159 0.000 3.943 488 R HA -0.202 4.138 4.340 0.000 0.000 0.459 488 R C -0.021 176.317 176.300 0.063 0.000 0.939 488 R CA 1.018 57.166 56.100 0.079 0.000 1.515 488 R CB -1.652 28.651 30.300 0.005 0.000 2.164 488 R HN 0.445 nan 8.270 nan 0.000 0.516 489 F N 1.564 121.606 119.950 0.154 0.000 2.506 489 F HA 0.054 4.581 4.527 0.000 0.000 0.351 489 F C 2.021 177.927 175.800 0.177 0.000 1.136 489 F CA 0.256 58.364 58.000 0.179 0.000 1.298 489 F CB 0.356 39.471 39.000 0.192 0.000 1.145 489 F HN -0.079 nan 8.300 nan 0.000 0.593 490 N N 1.876 120.828 118.700 0.420 0.000 2.333 490 N HA 0.037 4.778 4.740 0.000 0.000 0.178 490 N C 0.245 175.922 175.510 0.280 0.000 1.018 490 N CA 0.854 54.088 53.050 0.307 0.000 0.882 490 N CB 0.240 38.909 38.487 0.303 0.000 0.984 490 N HN 0.365 nan 8.380 nan 0.000 0.434 491 I N 1.534 122.291 120.570 0.311 0.000 2.353 491 I HA 0.072 4.242 4.170 0.000 0.000 0.293 491 I C 1.435 177.570 176.117 0.030 0.000 0.992 491 I CA -0.365 60.989 61.300 0.089 0.000 1.268 491 I CB 1.648 39.548 38.000 -0.166 0.000 1.387 491 I HN -0.054 nan 8.210 nan 0.000 0.478 492 E N 3.901 124.106 120.200 0.008 0.000 2.048 492 E HA -0.277 4.073 4.350 0.000 0.000 0.202 492 E C 1.527 178.118 176.600 -0.015 0.000 1.021 492 E CA 1.908 58.318 56.400 0.017 0.000 0.825 492 E CB 0.049 29.753 29.700 0.008 0.000 0.756 492 E HN 0.642 nan 8.360 nan 0.000 0.454 493 E N -0.391 119.750 120.200 -0.098 0.000 2.130 493 E HA -0.223 4.127 4.350 0.000 0.000 0.196 493 E C 1.968 178.533 176.600 -0.059 0.000 0.998 493 E CA 1.286 57.625 56.400 -0.102 0.000 0.806 493 E CB -0.241 29.362 29.700 -0.162 0.000 0.738 493 E HN 0.525 nan 8.360 nan 0.000 0.459 494 H N -0.112 118.896 119.070 -0.102 0.000 2.389 494 H HA 0.011 4.567 4.556 0.000 0.000 0.299 494 H C 2.282 177.407 175.328 -0.337 0.000 1.081 494 H CA 0.710 56.592 56.048 -0.277 0.000 1.345 494 H CB 0.122 29.731 29.762 -0.254 0.000 1.393 494 H HN 0.017 nan 8.280 nan 0.000 0.520 495 R N 0.706 121.238 120.500 0.054 0.000 2.092 495 R HA -0.060 4.280 4.340 0.000 0.000 0.231 495 R C 2.594 178.937 176.300 0.071 0.000 1.119 495 R CA 0.878 57.056 56.100 0.130 0.000 0.970 495 R CB -0.166 30.249 30.300 0.192 0.000 0.864 495 R HN 0.246 nan 8.270 nan 0.000 0.440 496 A N 1.500 124.356 122.820 0.059 0.000 1.858 496 A HA -0.126 4.194 4.320 0.000 0.000 0.216 496 A C 2.198 179.869 177.584 0.145 0.000 1.190 496 A CA 1.059 53.165 52.037 0.115 0.000 0.617 496 A CB -0.638 18.419 19.000 0.096 0.000 0.827 496 A HN 0.196 nan 8.150 nan 0.000 0.443 497 L N -0.748 120.479 121.223 0.006 0.000 2.012 497 L HA -0.253 4.087 4.340 0.000 0.000 0.210 497 L C 3.137 179.922 176.870 -0.142 0.000 1.073 497 L CA 1.173 55.978 54.840 -0.059 0.000 0.748 497 L CB -0.538 41.428 42.059 -0.156 0.000 0.891 497 L HN 0.489 nan 8.230 nan 0.000 0.431 498 A N -0.064 122.576 122.820 -0.299 0.000 1.884 498 A HA -0.327 3.993 4.320 0.000 0.000 0.219 498 A C 2.488 179.744 177.584 -0.547 0.000 1.197 498 A CA 2.281 53.998 52.037 -0.533 0.000 0.637 498 A CB -0.991 17.816 19.000 -0.321 0.000 0.827 498 A HN 0.492 nan 8.150 nan 0.000 0.450 499 A N -1.637 121.127 122.820 -0.095 0.000 1.892 499 A HA -0.170 4.150 4.320 0.000 0.000 0.218 499 A C 2.113 179.676 177.584 -0.034 0.000 1.188 499 A CA 1.830 53.900 52.037 0.055 0.000 0.631 499 A CB -0.921 18.090 19.000 0.019 0.000 0.822 499 A HN 0.643 nan 8.150 nan 0.000 0.447 500 Y N -0.363 119.917 120.300 -0.033 0.000 2.352 500 Y HA -0.064 4.486 4.550 0.000 0.000 0.292 500 Y C 2.151 178.046 175.900 -0.008 0.000 1.136 500 Y CA 1.302 59.396 58.100 -0.009 0.000 1.227 500 Y CB -0.242 38.188 38.460 -0.051 0.000 0.991 500 Y HN 0.248 nan 8.280 nan 0.000 0.545 501 I N -1.832 118.743 120.570 0.008 0.000 2.333 501 I HA -0.277 3.893 4.170 0.000 0.000 0.246 501 I C 1.657 177.856 176.117 0.137 0.000 1.106 501 I CA 0.904 62.188 61.300 -0.026 0.000 1.411 501 I CB -0.459 37.428 38.000 -0.188 0.000 1.082 501 I HN 0.112 nan 8.210 nan 0.000 0.420 502 Y N 1.142 121.538 120.300 0.159 0.000 2.165 502 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 502 Y C 2.712 178.725 175.900 0.188 0.000 1.155 502 Y CA 0.908 59.106 58.100 0.163 0.000 1.164 502 Y CB -1.301 37.231 38.460 0.119 0.000 0.978 502 Y HN 0.112 nan 8.280 nan 0.000 0.513 503 A N -0.564 122.438 122.820 0.303 0.000 1.972 503 A HA -0.199 4.121 4.320 0.000 0.000 0.219 503 A C 2.118 179.864 177.584 0.269 0.000 1.169 503 A CA 1.204 53.371 52.037 0.217 0.000 0.635 503 A CB -1.318 17.744 19.000 0.104 0.000 0.810 503 A HN 0.415 nan 8.150 nan 0.000 0.446 504 F N -1.261 118.783 119.950 0.157 0.000 2.120 504 F HA -0.209 4.318 4.527 0.000 0.000 0.300 504 F C 2.079 178.018 175.800 0.232 0.000 1.095 504 F CA 1.989 60.088 58.000 0.165 0.000 1.249 504 F CB -0.369 38.714 39.000 0.137 0.000 0.995 504 F HN 0.410 nan 8.300 nan 0.000 0.480 505 Y N 0.452 120.888 120.300 0.227 0.000 2.347 505 Y HA 0.068 4.618 4.550 0.000 0.000 0.294 505 Y C 1.862 177.807 175.900 0.075 0.000 1.117 505 Y CA 1.017 59.190 58.100 0.123 0.000 1.184 505 Y CB -0.330 38.226 38.460 0.159 0.000 1.047 505 Y HN 0.004 nan 8.280 nan 0.000 0.546 506 E N 0.500 120.819 120.200 0.199 0.000 2.428 506 E HA -0.107 4.243 4.350 0.000 0.000 0.199 506 E C 0.767 177.370 176.600 0.006 0.000 1.172 506 E CA 0.458 56.915 56.400 0.094 0.000 0.941 506 E CB -0.018 29.761 29.700 0.130 0.000 1.001 506 E HN 0.645 nan 8.360 nan 0.000 0.501 507 E N -2.116 118.048 120.200 -0.059 0.000 2.489 507 E HA 0.144 4.495 4.350 0.000 0.000 0.208 507 E C 1.129 177.609 176.600 -0.199 0.000 0.814 507 E CA 0.412 56.767 56.400 -0.075 0.000 1.348 507 E CB 1.411 31.119 29.700 0.013 0.000 1.334 507 E HN 0.239 nan 8.360 nan 0.000 0.672 508 G N 0.585 109.190 108.800 -0.326 0.000 4.025 508 G HA2 -0.164 3.796 3.960 0.000 0.000 0.195 508 G HA3 -0.164 3.796 3.960 0.000 0.000 0.195 508 G C -0.348 174.271 174.900 -0.467 0.000 1.546 508 G CA -0.436 44.389 45.100 -0.459 0.000 1.007 508 G HN 0.212 nan 8.290 nan 0.000 0.388 509 H N 2.603 121.404 119.070 -0.448 0.000 3.201 509 H HA 0.313 4.869 4.556 0.000 0.000 0.301 509 H C 0.757 175.931 175.328 -0.256 0.000 0.948 509 H CA 1.529 57.254 56.048 -0.537 0.000 1.369 509 H CB 0.445 29.420 29.762 -1.311 0.000 1.293 509 H HN 0.544 nan 8.280 nan 0.000 0.575 510 E N 0.816 121.070 120.200 0.090 0.000 2.405 510 E HA 0.526 4.876 4.350 0.000 0.000 0.249 510 E C -0.133 176.689 176.600 0.370 0.000 1.028 510 E CA -1.117 55.445 56.400 0.270 0.000 0.897 510 E CB 1.042 30.861 29.700 0.198 0.000 1.262 510 E HN 0.738 nan 8.360 nan 0.000 0.442 511 A N 2.042 125.037 122.820 0.292 0.000 2.522 511 A HA -0.064 4.256 4.320 0.000 0.000 0.275 511 A C -0.373 177.339 177.584 0.214 0.000 1.058 511 A CA 0.970 53.145 52.037 0.231 0.000 0.880 511 A CB -0.641 18.447 19.000 0.147 0.000 0.946 511 A HN 0.452 nan 8.150 nan 0.000 0.526 512 D N 3.542 124.086 120.400 0.240 0.000 2.362 512 D HA 0.232 4.872 4.640 0.000 0.000 0.232 512 D C -1.990 174.332 176.300 0.037 0.000 1.329 512 D CA -0.924 53.180 54.000 0.173 0.000 0.944 512 D CB 1.092 42.053 40.800 0.268 0.000 1.471 512 D HN 0.189 nan 8.370 nan 0.000 0.533 513 P HA 0.051 nan 4.420 nan 0.000 0.230 513 P C 1.296 178.537 177.300 -0.099 0.000 1.158 513 P CA 0.450 63.479 63.100 -0.120 0.000 0.769 513 P CB 0.392 32.038 31.700 -0.091 0.000 0.807 514 G N 1.075 109.854 108.800 -0.034 0.000 2.404 514 G HA2 -0.147 3.813 3.960 0.000 0.000 0.214 514 G HA3 -0.147 3.813 3.960 0.000 0.000 0.214 514 G C 1.732 176.623 174.900 -0.014 0.000 1.189 514 G CA 0.837 45.926 45.100 -0.018 0.000 0.789 514 G HN 0.334 nan 8.290 nan 0.000 0.533 515 A N 0.007 122.853 122.820 0.043 0.000 2.066 515 A HA 0.266 4.586 4.320 0.000 0.000 0.218 515 A C 2.292 179.888 177.584 0.020 0.000 1.157 515 A CA 0.914 53.003 52.037 0.087 0.000 0.670 515 A CB -0.258 18.874 19.000 0.220 0.000 0.804 515 A HN 0.368 nan 8.150 nan 0.000 0.453 516 L N -0.312 120.784 121.223 -0.211 0.000 2.044 516 L HA -0.034 4.306 4.340 0.000 0.000 0.205 516 L C 1.807 178.542 176.870 -0.225 0.000 1.075 516 L CA 1.303 55.880 54.840 -0.438 0.000 0.747 516 L CB -0.213 41.393 42.059 -0.755 0.000 0.903 516 L HN 0.377 nan 8.230 nan 0.000 0.435 517 I N -0.140 120.320 120.570 -0.183 0.000 3.454 517 I HA -0.151 4.019 4.170 0.000 0.000 0.297 517 I C 1.587 177.641 176.117 -0.106 0.000 1.298 517 I CA 0.748 61.961 61.300 -0.146 0.000 1.297 517 I CB -0.395 37.531 38.000 -0.124 0.000 1.017 517 I HN 0.342 nan 8.210 nan 0.000 0.528 518 S N -0.626 115.026 115.700 -0.079 0.000 2.559 518 S HA 0.203 4.673 4.470 0.000 0.000 0.226 518 S C 1.661 176.241 174.600 -0.033 0.000 1.030 518 S CA -0.549 57.623 58.200 -0.047 0.000 0.956 518 S CB 0.280 63.468 63.200 -0.019 0.000 0.900 518 S HN 0.358 nan 8.310 nan 0.000 0.510 519 R N 0.433 120.916 120.500 -0.029 0.000 2.335 519 R HA 0.482 4.822 4.340 0.000 0.000 0.210 519 R C 0.459 176.735 176.300 -0.040 0.000 0.892 519 R CA -0.142 55.968 56.100 0.017 0.000 1.048 519 R CB 0.274 30.631 30.300 0.095 0.000 1.067 519 R HN 0.431 nan 8.270 nan 0.000 0.524 520 I N 4.080 124.532 120.570 -0.196 0.000 2.618 520 I HA 0.053 4.223 4.170 0.000 0.000 0.284 520 I C -1.645 174.264 176.117 -0.347 0.000 1.146 520 I CA -2.053 58.949 61.300 -0.497 0.000 1.425 520 I CB 1.055 38.798 38.000 -0.429 0.000 1.383 520 I HN -0.030 nan 8.210 nan 0.000 0.562 521 P HA 0.034 nan 4.420 nan 0.000 0.299 521 P C 0.903 178.127 177.300 -0.127 0.000 1.515 521 P CA 1.046 64.043 63.100 -0.171 0.000 0.770 521 P CB -0.249 31.389 31.700 -0.104 0.000 1.614 522 G N 1.770 110.487 108.800 -0.139 0.000 2.674 522 G HA2 -0.403 3.557 3.960 0.000 0.000 0.236 522 G HA3 -0.403 3.557 3.960 0.000 0.000 0.236 522 G C 1.162 176.007 174.900 -0.092 0.000 1.178 522 G CA 0.668 45.709 45.100 -0.098 0.000 0.721 522 G HN 0.519 nan 8.290 nan 0.000 0.515 523 E N 0.764 120.910 120.200 -0.089 0.000 2.152 523 E HA 0.163 4.513 4.350 0.000 0.000 0.192 523 E C 2.493 179.038 176.600 -0.090 0.000 0.983 523 E CA 1.158 57.513 56.400 -0.074 0.000 0.818 523 E CB -0.213 29.454 29.700 -0.055 0.000 0.758 523 E HN 0.576 nan 8.360 nan 0.000 0.467 524 L N 0.567 121.713 121.223 -0.128 0.000 2.307 524 L HA -0.007 4.333 4.340 0.000 0.000 0.211 524 L C 2.597 179.382 176.870 -0.142 0.000 1.099 524 L CA 0.373 55.129 54.840 -0.141 0.000 0.816 524 L CB -0.250 41.691 42.059 -0.197 0.000 0.952 524 L HN 0.085 nan 8.230 nan 0.000 0.455 525 Q N 0.593 120.305 119.800 -0.148 0.000 2.103 525 Q HA -0.248 4.092 4.340 0.000 0.000 0.213 525 Q C -0.513 175.425 176.000 -0.104 0.000 1.008 525 Q CA 2.394 58.119 55.803 -0.130 0.000 0.879 525 Q CB -1.287 27.384 28.738 -0.112 0.000 0.946 525 Q HN 0.415 nan 8.270 nan 0.000 0.413 526 P HA -0.205 nan 4.420 nan 0.000 0.217 526 P C 1.373 178.628 177.300 -0.075 0.000 1.151 526 P CA 1.164 64.220 63.100 -0.073 0.000 0.849 526 P CB -0.062 31.601 31.700 -0.063 0.000 0.787 527 L N -0.244 120.931 121.223 -0.080 0.000 2.044 527 L HA 0.017 4.357 4.340 0.000 0.000 0.205 527 L C 2.570 179.386 176.870 -0.090 0.000 1.075 527 L CA 1.935 56.731 54.840 -0.073 0.000 0.747 527 L CB -1.462 40.562 42.059 -0.059 0.000 0.903 527 L HN -0.114 nan 8.230 nan 0.000 0.435 528 A N -1.473 121.279 122.820 -0.113 0.000 1.902 528 A HA -0.246 4.074 4.320 0.000 0.000 0.217 528 A C 2.516 180.027 177.584 -0.121 0.000 1.181 528 A CA 1.970 53.927 52.037 -0.134 0.000 0.623 528 A CB -1.167 17.736 19.000 -0.161 0.000 0.818 528 A HN 0.555 nan 8.150 nan 0.000 0.443 529 S N -0.439 115.197 115.700 -0.106 0.000 2.353 529 S HA -0.276 4.194 4.470 0.000 0.000 0.222 529 S C 2.067 176.615 174.600 -0.086 0.000 1.035 529 S CA 1.911 60.056 58.200 -0.091 0.000 1.025 529 S CB -0.455 62.698 63.200 -0.078 0.000 0.902 529 S HN 0.676 nan 8.310 nan 0.000 0.440 530 E N 0.269 120.421 120.200 -0.081 0.000 2.058 530 E HA -0.153 4.197 4.350 0.000 0.000 0.194 530 E C 2.194 178.739 176.600 -0.091 0.000 0.997 530 E CA 1.557 57.911 56.400 -0.077 0.000 0.801 530 E CB -0.297 29.362 29.700 -0.068 0.000 0.746 530 E HN 0.628 nan 8.360 nan 0.000 0.450 531 L N 0.934 122.093 121.223 -0.106 0.000 2.141 531 L HA -0.122 4.218 4.340 0.000 0.000 0.209 531 L C 2.593 179.382 176.870 -0.135 0.000 1.094 531 L CA 1.216 55.978 54.840 -0.130 0.000 0.763 531 L CB -0.421 41.547 42.059 -0.152 0.000 0.908 531 L HN 0.210 nan 8.230 nan 0.000 0.437 532 S N -0.670 114.958 115.700 -0.121 0.000 2.603 532 S HA 0.034 4.504 4.470 0.000 0.000 0.229 532 S C 1.421 175.962 174.600 -0.098 0.000 0.972 532 S CA 0.429 58.561 58.200 -0.114 0.000 0.935 532 S CB -0.193 62.943 63.200 -0.106 0.000 0.769 532 S HN 0.450 nan 8.310 nan 0.000 0.536 533 L N -0.460 120.706 121.223 -0.095 0.000 2.878 533 L HA 0.462 4.802 4.340 0.000 0.000 0.253 533 L C 0.307 177.126 176.870 -0.085 0.000 1.135 533 L CA -0.455 54.337 54.840 -0.079 0.000 0.943 533 L CB 0.017 42.036 42.059 -0.066 0.000 1.307 533 L HN 0.221 nan 8.230 nan 0.000 0.545 534 L N 1.385 122.545 121.223 -0.105 0.000 2.529 534 L HA -0.038 4.302 4.340 0.000 0.000 0.287 534 L C 0.206 177.011 176.870 -0.108 0.000 1.241 534 L CA 0.221 54.995 54.840 -0.110 0.000 0.857 534 L CB 0.346 42.322 42.059 -0.138 0.000 1.113 534 L HN -0.021 nan 8.230 nan 0.000 0.504 535 L N 6.798 127.970 121.223 -0.085 0.000 2.623 535 L HA 0.247 4.587 4.340 0.000 0.000 0.281 535 L C -0.204 176.623 176.870 -0.072 0.000 1.150 535 L CA 0.796 55.597 54.840 -0.064 0.000 0.965 535 L CB -0.842 41.192 42.059 -0.041 0.000 1.303 535 L HN 0.463 nan 8.230 nan 0.000 0.467 536 I N 1.655 122.169 120.570 -0.094 0.000 2.582 536 I HA 0.794 4.964 4.170 0.000 0.000 0.292 536 I C -0.273 175.832 176.117 -0.019 0.000 1.066 536 I CA -1.061 60.176 61.300 -0.106 0.000 1.053 536 I CB 2.024 39.786 38.000 -0.396 0.000 1.241 536 I HN 0.436 nan 8.210 nan 0.000 0.421 537 A N 3.294 126.163 122.820 0.081 0.000 2.302 537 A HA 0.274 4.594 4.320 0.000 0.000 0.295 537 A C -0.157 177.542 177.584 0.192 0.000 1.235 537 A CA -0.257 51.842 52.037 0.102 0.000 0.876 537 A CB 0.093 19.151 19.000 0.096 0.000 1.133 537 A HN 0.759 nan 8.150 nan 0.000 0.533 538 D N 2.160 122.637 120.400 0.129 0.000 2.671 538 D HA 0.221 4.861 4.640 0.000 0.000 0.228 538 D C -0.778 175.605 176.300 0.140 0.000 1.102 538 D CA 0.857 54.961 54.000 0.173 0.000 1.044 538 D CB -0.078 40.779 40.800 0.095 0.000 1.113 538 D HN 0.453 nan 8.370 nan 0.000 0.480 539 D N 1.667 122.150 120.400 0.138 0.000 2.492 539 D HA 0.005 4.645 4.640 0.000 0.000 0.229 539 D C -0.869 175.429 176.300 -0.004 0.000 1.345 539 D CA -0.446 53.584 54.000 0.051 0.000 0.912 539 D CB 0.430 41.255 40.800 0.041 0.000 1.526 539 D HN -0.118 nan 8.370 nan 0.000 0.505 540 V N 1.425 121.266 119.914 -0.120 0.000 2.637 540 V HA 0.352 4.472 4.120 0.000 0.000 0.296 540 V C 1.244 177.276 176.094 -0.103 0.000 1.046 540 V CA -0.404 61.769 62.300 -0.211 0.000 1.066 540 V CB 1.286 32.885 31.823 -0.373 0.000 0.968 540 V HN 0.500 nan 8.190 nan 0.000 0.483 541 S N 2.227 117.874 115.700 -0.089 0.000 2.603 541 S HA 0.126 4.596 4.470 0.000 0.000 0.268 541 S C 1.405 175.956 174.600 -0.082 0.000 1.317 541 S CA -0.273 57.884 58.200 -0.070 0.000 1.012 541 S CB 0.854 64.016 63.200 -0.064 0.000 0.926 541 S HN 0.922 nan 8.310 nan 0.000 0.539 542 E N 2.633 122.797 120.200 -0.060 0.000 2.070 542 E HA -0.266 4.084 4.350 0.000 0.000 0.197 542 E C 1.675 178.232 176.600 -0.071 0.000 1.004 542 E CA 1.449 57.817 56.400 -0.053 0.000 0.805 542 E CB -0.660 29.018 29.700 -0.036 0.000 0.744 542 E HN 0.704 nan 8.360 nan 0.000 0.451 543 Q N 1.228 120.981 119.800 -0.079 0.000 2.119 543 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 543 Q C 1.964 177.863 176.000 -0.169 0.000 0.972 543 Q CA 1.721 57.468 55.803 -0.094 0.000 0.847 543 Q CB -0.028 28.666 28.738 -0.073 0.000 0.903 543 Q HN 0.461 nan 8.270 nan 0.000 0.433 544 E N -0.485 119.570 120.200 -0.241 0.000 2.058 544 E HA -0.217 4.133 4.350 0.000 0.000 0.194 544 E C 1.873 178.112 176.600 -0.602 0.000 0.997 544 E CA 1.373 57.461 56.400 -0.520 0.000 0.801 544 E CB -0.164 29.272 29.700 -0.439 0.000 0.746 544 E HN 0.258 nan 8.360 nan 0.000 0.450 545 L N 1.339 122.420 121.223 -0.237 0.000 2.017 545 L HA -0.209 4.131 4.340 0.000 0.000 0.208 545 L C 2.348 179.203 176.870 -0.024 0.000 1.073 545 L CA 1.483 56.296 54.840 -0.044 0.000 0.745 545 L CB -0.399 41.660 42.059 0.000 0.000 0.894 545 L HN 0.023 nan 8.230 nan 0.000 0.432 546 E N -0.065 120.103 120.200 -0.054 0.000 2.070 546 E HA -0.234 4.116 4.350 0.000 0.000 0.197 546 E C 1.885 178.487 176.600 0.004 0.000 1.004 546 E CA 1.518 57.907 56.400 -0.020 0.000 0.805 546 E CB -0.429 29.253 29.700 -0.030 0.000 0.744 546 E HN 0.511 nan 8.360 nan 0.000 0.451 547 D N -0.150 120.218 120.400 -0.053 0.000 2.084 547 D HA -0.143 4.497 4.640 0.000 0.000 0.194 547 D C 2.050 178.482 176.300 0.220 0.000 0.990 547 D CA 0.972 54.991 54.000 0.032 0.000 0.826 547 D CB -0.531 40.213 40.800 -0.093 0.000 0.971 547 D HN 0.211 nan 8.370 nan 0.000 0.453 548 Y N 1.077 121.460 120.300 0.137 0.000 2.070 548 Y HA -0.092 4.458 4.550 0.000 0.000 0.280 548 Y C 2.580 178.565 175.900 0.142 0.000 1.148 548 Y CA 0.183 58.359 58.100 0.127 0.000 1.125 548 Y CB -1.102 37.403 38.460 0.076 0.000 0.975 548 Y HN -0.017 nan 8.280 nan 0.000 0.492 549 I N -0.198 120.521 120.570 0.248 0.000 2.194 549 I HA -0.355 3.815 4.170 0.000 0.000 0.246 549 I C 2.715 178.903 176.117 0.117 0.000 1.093 549 I CA 1.656 63.034 61.300 0.130 0.000 1.355 549 I CB -0.408 37.636 38.000 0.074 0.000 1.046 549 I HN 0.151 nan 8.210 nan 0.000 0.413 550 R N 0.045 120.620 120.500 0.125 0.000 2.092 550 R HA -0.170 4.170 4.340 0.000 0.000 0.231 550 R C 2.379 178.733 176.300 0.091 0.000 1.119 550 R CA 1.316 57.460 56.100 0.074 0.000 0.970 550 R CB -0.231 30.087 30.300 0.030 0.000 0.864 550 R HN 0.472 nan 8.270 nan 0.000 0.440 551 H N -0.618 118.545 119.070 0.155 0.000 2.423 551 H HA -0.058 4.498 4.556 0.000 0.000 0.297 551 H C 2.065 177.520 175.328 0.212 0.000 1.075 551 H CA 1.641 57.810 56.048 0.202 0.000 1.342 551 H CB 0.403 30.299 29.762 0.223 0.000 1.395 551 H HN 0.096 nan 8.280 nan 0.000 0.530 552 V N 1.000 121.077 119.914 0.273 0.000 2.407 552 V HA -0.169 3.951 4.120 0.000 0.000 0.245 552 V C 2.725 178.876 176.094 0.094 0.000 1.041 552 V CA 0.874 63.285 62.300 0.184 0.000 1.040 552 V CB -0.419 31.430 31.823 0.044 0.000 0.671 552 V HN 0.263 nan 8.190 nan 0.000 0.455 553 L N 1.615 122.875 121.223 0.061 0.000 2.141 553 L HA -0.111 4.229 4.340 0.000 0.000 0.209 553 L C 1.739 178.630 176.870 0.034 0.000 1.094 553 L CA 1.777 56.633 54.840 0.026 0.000 0.763 553 L CB -0.534 41.531 42.059 0.010 0.000 0.908 553 L HN 0.654 nan 8.230 nan 0.000 0.437 554 N N -0.910 117.830 118.700 0.066 0.000 2.273 554 N HA -0.031 4.709 4.740 0.000 0.000 0.231 554 N C 1.284 176.903 175.510 0.182 0.000 1.134 554 N CA -0.225 52.863 53.050 0.064 0.000 0.856 554 N CB 0.099 38.591 38.487 0.008 0.000 1.068 554 N HN -0.000 nan 8.380 nan 0.000 0.510 555 R N 1.527 122.116 120.500 0.148 0.000 2.066 555 R HA 0.146 4.486 4.340 0.000 0.000 0.232 555 R C -0.909 175.417 176.300 0.042 0.000 1.131 555 R CA 1.345 57.490 56.100 0.076 0.000 0.955 555 R CB -1.459 28.756 30.300 -0.142 0.000 0.851 555 R HN 0.180 nan 8.270 nan 0.000 0.432 556 P HA -0.139 nan 4.420 nan 0.000 0.218 556 P C 0.335 177.637 177.300 0.004 0.000 1.148 556 P CA 1.703 64.804 63.100 0.002 0.000 0.822 556 P CB -0.029 31.672 31.700 0.001 0.000 0.784 557 K N -2.012 118.382 120.400 -0.010 0.000 2.155 557 K HA -0.119 4.201 4.320 0.000 0.000 0.203 557 K C 1.995 178.519 176.600 -0.126 0.000 1.052 557 K CA 1.253 57.483 56.287 -0.095 0.000 0.948 557 K CB -0.505 31.894 32.500 -0.169 0.000 0.728 557 K HN 0.218 nan 8.250 nan 0.000 0.448 558 W N 1.866 123.126 121.300 -0.066 0.000 2.402 558 W HA 0.009 4.669 4.660 0.000 0.000 0.286 558 W C 0.917 177.400 176.519 -0.059 0.000 1.221 558 W CA 0.113 57.422 57.345 -0.060 0.000 1.257 558 W CB -0.196 29.221 29.460 -0.073 0.000 1.120 558 W HN -0.070 nan 8.180 nan 0.000 0.551 562 K N 0.706 121.133 120.400 0.046 0.000 2.360 562 K HA -0.051 4.269 4.320 0.000 0.000 0.201 562 K C 1.703 178.319 176.600 0.026 0.000 1.046 562 K CA 1.198 57.510 56.287 0.041 0.000 0.945 562 K CB 0.083 32.610 32.500 0.046 0.000 0.750 562 K HN 0.142 nan 8.250 nan 0.000 0.464 563 V N 1.466 121.390 119.914 0.017 0.000 2.307 563 V HA -0.231 3.889 4.120 0.000 0.000 0.245 563 V C 1.976 178.075 176.094 0.008 0.000 1.045 563 V CA 1.646 63.952 62.300 0.009 0.000 1.024 563 V CB -0.280 31.545 31.823 0.003 0.000 0.651 563 V HN 0.262 nan 8.190 nan 0.000 0.449 564 K N -0.167 120.237 120.400 0.006 0.000 2.217 564 K HA -0.172 4.148 4.320 0.000 0.000 0.202 564 K C 2.160 178.768 176.600 0.014 0.000 1.051 564 K CA 1.165 57.455 56.287 0.005 0.000 0.952 564 K CB -0.059 32.439 32.500 -0.003 0.000 0.736 564 K HN 0.409 nan 8.250 nan 0.000 0.453 565 E N 1.367 121.580 120.200 0.022 0.000 2.110 565 E HA -0.192 4.158 4.350 0.000 0.000 0.193 565 E C 1.912 178.528 176.600 0.026 0.000 0.988 565 E CA 1.480 57.898 56.400 0.029 0.000 0.804 565 E CB 0.101 29.824 29.700 0.039 0.000 0.745 565 E HN 0.152 nan 8.360 nan 0.000 0.458 566 Q N 0.310 120.122 119.800 0.021 0.000 2.083 566 Q HA -0.108 4.232 4.340 0.000 0.000 0.198 566 Q C 2.142 178.150 176.000 0.013 0.000 0.969 566 Q CA 1.336 57.149 55.803 0.017 0.000 0.838 566 Q CB -0.206 28.541 28.738 0.014 0.000 0.900 566 Q HN 0.521 nan 8.270 nan 0.000 0.436 567 E N 1.112 121.318 120.200 0.010 0.000 2.097 567 E HA -0.224 4.126 4.350 0.000 0.000 0.196 567 E C 2.032 178.638 176.600 0.009 0.000 1.000 567 E CA 1.276 57.679 56.400 0.005 0.000 0.804 567 E CB -0.071 29.631 29.700 0.003 0.000 0.740 567 E HN 0.256 nan 8.360 nan 0.000 0.454 568 K N 0.724 121.135 120.400 0.017 0.000 2.026 568 K HA -0.149 4.171 4.320 0.000 0.000 0.208 568 K C 2.313 178.932 176.600 0.033 0.000 1.048 568 K CA 2.037 58.340 56.287 0.027 0.000 0.929 568 K CB -0.211 32.309 32.500 0.033 0.000 0.713 568 K HN 0.162 nan 8.250 nan 0.000 0.439 569 T N -1.638 112.935 114.554 0.032 0.000 2.867 569 T HA -0.103 4.247 4.350 0.000 0.000 0.268 569 T C 1.788 176.502 174.700 0.024 0.000 1.057 569 T CA 1.270 63.392 62.100 0.036 0.000 1.136 569 T CB -0.125 68.764 68.868 0.034 0.000 0.874 569 T HN 0.281 nan 8.240 nan 0.000 0.466 570 E N 1.788 121.994 120.200 0.011 0.000 2.072 570 E HA 0.184 4.534 4.350 0.000 0.000 0.190 570 E C 2.412 179.000 176.600 -0.021 0.000 0.982 570 E CA 1.150 57.548 56.400 -0.003 0.000 0.803 570 E CB -0.830 28.867 29.700 -0.005 0.000 0.755 570 E HN 0.588 nan 8.360 nan 0.000 0.453 571 A N 0.724 123.532 122.820 -0.021 0.000 1.892 571 A HA -0.294 4.026 4.320 0.000 0.000 0.218 571 A C 2.169 179.703 177.584 -0.085 0.000 1.188 571 A CA 2.017 54.025 52.037 -0.049 0.000 0.631 571 A CB -0.749 18.236 19.000 -0.024 0.000 0.822 571 A HN 0.367 nan 8.150 nan 0.000 0.447 572 E N -0.978 119.217 120.200 -0.008 0.000 2.110 572 E HA -0.186 4.164 4.350 0.000 0.000 0.193 572 E C 2.330 178.939 176.600 0.015 0.000 0.988 572 E CA 0.773 57.209 56.400 0.059 0.000 0.804 572 E CB -0.027 29.754 29.700 0.135 0.000 0.745 572 E HN 0.402 nan 8.360 nan 0.000 0.458 573 R N 0.242 120.739 120.500 -0.005 0.000 2.092 573 R HA -0.081 4.259 4.340 0.000 0.000 0.231 573 R C 1.799 178.066 176.300 -0.055 0.000 1.119 573 R CA 1.143 57.240 56.100 -0.006 0.000 0.970 573 R CB -0.176 30.123 30.300 -0.001 0.000 0.864 573 R HN 0.242 nan 8.270 nan 0.000 0.440 574 R N 0.791 121.229 120.500 -0.103 0.000 2.568 574 R HA 0.186 4.526 4.340 0.000 0.000 0.288 574 R C 0.018 176.165 176.300 -0.256 0.000 1.077 574 R CA -0.143 55.878 56.100 -0.131 0.000 1.102 574 R CB -0.041 30.201 30.300 -0.098 0.000 1.278 574 R HN -0.076 nan 8.270 nan 0.000 0.560 575 K N 0.333 120.479 120.400 -0.423 0.000 3.104 575 K HA -0.182 4.138 4.320 0.000 0.000 0.285 575 K C -0.256 175.650 176.600 -1.157 0.000 1.136 575 K CA 1.346 57.015 56.287 -1.030 0.000 0.842 575 K CB -0.909 31.255 32.500 -0.560 0.000 1.217 575 K HN 0.316 nan 8.250 nan 0.000 0.467 576 D N 0.351 120.383 120.400 -0.614 0.000 2.767 576 D HA 0.056 4.696 4.640 0.000 0.000 0.231 576 D C 0.730 176.885 176.300 -0.242 0.000 1.105 576 D CA -0.151 53.640 54.000 -0.347 0.000 1.024 576 D CB -0.300 40.394 40.800 -0.176 0.000 1.123 576 D HN 0.074 nan 8.370 nan 0.000 0.470 577 F N 0.351 120.302 119.950 0.002 0.000 2.134 577 F HA -0.142 4.385 4.527 0.000 0.000 0.299 577 F C 2.215 178.016 175.800 0.002 0.000 1.097 577 F CA 0.655 58.656 58.000 0.002 0.000 1.264 577 F CB -0.573 38.428 39.000 0.003 0.000 1.001 577 F HN 0.234 nan 8.300 nan 0.000 0.479 578 L N -0.877 120.449 121.223 0.172 0.000 2.093 578 L HA -0.172 4.168 4.340 0.000 0.000 0.208 578 L C 2.325 179.231 176.870 0.060 0.000 1.085 578 L CA 1.486 56.385 54.840 0.098 0.000 0.755 578 L CB -1.358 40.743 42.059 0.071 0.000 0.904 578 L HN 0.165 nan 8.230 nan 0.000 0.435 579 T N 0.356 114.932 114.554 0.037 0.000 2.674 579 T HA -0.182 4.168 4.350 0.000 0.000 0.265 579 T C 2.097 176.816 174.700 0.032 0.000 1.039 579 T CA 1.478 63.589 62.100 0.019 0.000 1.150 579 T CB -0.278 68.586 68.868 -0.007 0.000 0.864 579 T HN 0.442 nan 8.240 nan 0.000 0.427 580 A N 1.461 124.311 122.820 0.051 0.000 1.940 580 A HA 0.058 4.378 4.320 0.000 0.000 0.219 580 A C 2.618 180.242 177.584 0.066 0.000 1.176 580 A CA 2.020 54.097 52.037 0.067 0.000 0.631 580 A CB -1.096 17.972 19.000 0.113 0.000 0.814 580 A HN 0.530 nan 8.150 nan 0.000 0.446 581 A N -0.668 122.198 122.820 0.076 0.000 1.898 581 A HA -0.124 4.196 4.320 0.000 0.000 0.216 581 A C 2.257 179.862 177.584 0.035 0.000 1.181 581 A CA 1.530 53.600 52.037 0.055 0.000 0.620 581 A CB -0.498 18.535 19.000 0.056 0.000 0.819 581 A HN 0.527 nan 8.150 nan 0.000 0.442 582 R N -0.182 120.337 120.500 0.031 0.000 2.091 582 R HA -0.119 4.221 4.340 0.000 0.000 0.238 582 R C 1.935 178.243 176.300 0.013 0.000 1.136 582 R CA 1.816 57.927 56.100 0.018 0.000 0.959 582 R CB -0.415 29.894 30.300 0.015 0.000 0.856 582 R HN 0.585 nan 8.270 nan 0.000 0.437 583 I N 0.514 121.094 120.570 0.016 0.000 2.179 583 I HA -0.247 3.923 4.170 0.000 0.000 0.242 583 I C 2.583 178.707 176.117 0.012 0.000 1.088 583 I CA 1.332 62.639 61.300 0.011 0.000 1.357 583 I CB -0.434 37.575 38.000 0.014 0.000 1.051 583 I HN 0.252 nan 8.210 nan 0.000 0.409 584 A N 0.501 123.333 122.820 0.021 0.000 1.972 584 A HA -0.253 4.067 4.320 0.000 0.000 0.219 584 A C 2.389 179.981 177.584 0.013 0.000 1.169 584 A CA 1.755 53.805 52.037 0.021 0.000 0.635 584 A CB -0.503 18.515 19.000 0.029 0.000 0.810 584 A HN 0.345 nan 8.150 nan 0.000 0.446 585 K N 0.152 120.559 120.400 0.011 0.000 2.097 585 K HA -0.093 4.227 4.320 0.000 0.000 0.205 585 K C 0.683 177.280 176.600 -0.004 0.000 1.050 585 K CA 0.829 57.119 56.287 0.005 0.000 0.938 585 K CB -0.075 32.429 32.500 0.006 0.000 0.718 585 K HN 0.690 nan 8.250 nan 0.000 0.442 595 S N 0.000 115.756 115.700 0.093 0.000 2.498 595 S HA 0.000 4.470 4.470 0.000 0.000 0.327 595 S CA 0.000 58.281 58.200 0.135 0.000 1.107 595 S CB 0.000 63.334 63.200 0.223 0.000 0.593 595 S HN 0.000 nan 8.310 nan 0.000 0.517