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 1mt0_1_A DATA FIRST_RESID 467 DATA SEQUENCE DITFRNIRFR YKPDSPVILD NINLSIKQGE VIGIVGRSGS GKSTLTKLIQ DATA SEQUENCE RFYIPENGQV LIDGHDLALA DPNWLRRQVG VVLQDNVLLN RSIIDNISLA DATA SEQUENCE NPGMSVEKVI YAAKLAGAHD FISELREGYN TIVGEQGAGL SGGQRQRIAI DATA SEQUENCE ARALVNNPKI LIFDEATSAL DYESEHVIMR NMHKICKGRT VIIIAHRLST DATA SEQUENCE VKNADRIIVM EKGKIVEQGK HKELLSEPES LYSYLYQLQS D 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 467 D HA 0.000 nan 4.640 nan 0.000 0.175 467 D C 0.000 176.323 176.300 0.039 0.000 2.045 467 D CA 0.000 54.020 54.000 0.033 0.000 0.868 467 D CB 0.000 40.813 40.800 0.022 0.000 0.688 468 I N 2.252 122.851 120.570 0.050 0.000 2.395 468 I HA 0.288 4.458 4.170 0.000 0.000 0.289 468 I C 0.475 176.642 176.117 0.083 0.000 1.023 468 I CA 0.130 61.462 61.300 0.054 0.000 1.350 468 I CB 1.707 39.755 38.000 0.081 0.000 1.409 468 I HN 0.151 nan 8.210 nan 0.000 0.507 469 T N 5.917 120.488 114.554 0.029 0.000 2.886 469 T HA 0.517 4.867 4.350 0.000 0.000 0.292 469 T C -0.795 173.894 174.700 -0.019 0.000 1.012 469 T CA -0.415 61.727 62.100 0.069 0.000 0.982 469 T CB 1.054 69.943 68.868 0.034 0.000 1.018 469 T HN 0.083 nan 8.240 nan 0.000 0.451 470 F N 2.459 122.419 119.950 0.016 0.000 2.375 470 F HA 0.509 5.036 4.527 0.000 0.000 0.361 470 F C 0.656 176.468 175.800 0.019 0.000 1.117 470 F CA -0.878 57.133 58.000 0.019 0.000 1.037 470 F CB 1.250 40.259 39.000 0.015 0.000 1.192 470 F HN 0.167 nan 8.300 nan 0.000 0.452 471 R N 3.279 123.856 120.500 0.128 0.000 2.288 471 R HA 0.297 4.637 4.340 0.000 0.000 0.326 471 R C -0.214 176.140 176.300 0.091 0.000 0.959 471 R CA -0.442 55.712 56.100 0.091 0.000 0.834 471 R CB 0.220 30.548 30.300 0.047 0.000 1.157 471 R HN 0.818 nan 8.270 nan 0.000 0.470 472 N N 2.884 121.637 118.700 0.088 0.000 2.702 472 N HA -0.224 4.516 4.740 0.000 0.000 0.255 472 N C -0.518 175.046 175.510 0.091 0.000 0.983 472 N CA 0.508 53.603 53.050 0.075 0.000 0.768 472 N CB -0.505 38.013 38.487 0.052 0.000 0.918 472 N HN 0.470 nan 8.380 nan 0.000 0.540 473 I N 0.524 121.173 120.570 0.132 0.000 2.496 473 I HA 0.145 4.315 4.170 0.000 0.000 0.285 473 I C 0.950 177.149 176.117 0.135 0.000 1.080 473 I CA 0.362 61.758 61.300 0.160 0.000 1.404 473 I CB 0.994 39.160 38.000 0.276 0.000 1.403 473 I HN 0.274 nan 8.210 nan 0.000 0.539 474 R N 6.427 127.009 120.500 0.136 0.000 2.575 474 R HA 0.512 4.853 4.340 0.000 0.000 0.293 474 R C -1.984 174.425 176.300 0.181 0.000 0.983 474 R CA -0.536 55.633 56.100 0.115 0.000 0.887 474 R CB 1.840 32.177 30.300 0.062 0.000 1.184 474 R HN 0.441 nan 8.270 nan 0.000 0.445 475 F N 3.238 123.165 119.950 -0.037 0.000 2.591 475 F HA 0.579 5.106 4.527 0.000 0.000 0.309 475 F C -1.268 174.434 175.800 -0.164 0.000 1.098 475 F CA -0.592 57.358 58.000 -0.084 0.000 0.937 475 F CB 1.749 40.697 39.000 -0.086 0.000 1.250 475 F HN 0.479 nan 8.300 nan 0.000 0.447 476 R N 3.961 123.780 120.500 -1.135 0.000 2.867 476 R HA 0.360 4.700 4.340 0.000 0.000 0.268 476 R C -0.255 175.191 176.300 -1.424 0.000 1.014 476 R CA -0.713 54.830 56.100 -0.929 0.000 0.946 476 R CB 1.817 31.843 30.300 -0.458 0.000 1.208 476 R HN 0.840 nan 8.270 nan 0.000 0.477 477 Y N 0.730 120.601 120.300 -0.714 0.000 2.177 477 Y HA 0.091 4.641 4.550 0.000 0.000 0.291 477 Y C 0.660 176.374 175.900 -0.309 0.000 1.117 477 Y CA 0.727 58.536 58.100 -0.485 0.000 1.114 477 Y CB 0.537 38.893 38.460 -0.173 0.000 1.017 477 Y HN 0.138 nan 8.280 nan 0.000 0.505 478 K N -0.726 119.652 120.400 -0.036 0.000 2.281 478 K HA 0.213 4.533 4.320 0.000 0.000 0.242 478 K C -2.091 174.466 176.600 -0.073 0.000 0.971 478 K CA -1.906 54.359 56.287 -0.036 0.000 0.834 478 K CB 1.522 34.025 32.500 0.005 0.000 1.181 478 K HN -0.265 nan 8.250 nan 0.000 0.435 479 P HA -0.261 nan 4.420 nan 0.000 0.222 479 P C -0.064 177.205 177.300 -0.051 0.000 1.147 479 P CA 1.777 64.850 63.100 -0.046 0.000 0.958 479 P CB 0.170 31.857 31.700 -0.022 0.000 0.788 480 D N -1.834 118.543 120.400 -0.038 0.000 2.980 480 D HA 0.167 4.807 4.640 0.000 0.000 0.333 480 D C -0.218 176.061 176.300 -0.034 0.000 1.356 480 D CA -0.292 53.687 54.000 -0.036 0.000 0.847 480 D CB -0.097 40.690 40.800 -0.022 0.000 1.122 480 D HN 0.102 nan 8.370 nan 0.000 0.475 481 S N -1.083 114.588 115.700 -0.048 0.000 2.758 481 S HA 0.744 5.214 4.470 0.000 0.000 0.292 481 S C -2.421 172.144 174.600 -0.059 0.000 1.131 481 S CA -1.328 56.851 58.200 -0.035 0.000 0.997 481 S CB 1.002 64.195 63.200 -0.012 0.000 1.111 481 S HN -0.079 nan 8.310 nan 0.000 0.552 482 P HA 0.233 nan 4.420 nan 0.000 0.269 482 P C -1.036 176.200 177.300 -0.108 0.000 1.209 482 P CA -0.449 62.617 63.100 -0.057 0.000 0.776 482 P CB 0.272 31.954 31.700 -0.030 0.000 0.876 483 V N 4.203 124.062 119.914 -0.092 0.000 2.470 483 V HA -0.015 4.105 4.120 0.000 0.000 0.276 483 V C 1.509 177.542 176.094 -0.102 0.000 1.040 483 V CA 0.436 62.670 62.300 -0.110 0.000 1.008 483 V CB 0.428 32.213 31.823 -0.063 0.000 0.990 483 V HN 0.476 nan 8.190 nan 0.000 0.477 484 I N 4.963 125.447 120.570 -0.143 0.000 2.429 484 I HA 0.070 4.240 4.170 0.000 0.000 0.247 484 I C 0.537 176.644 176.117 -0.016 0.000 1.099 484 I CA 1.070 62.308 61.300 -0.103 0.000 1.422 484 I CB 0.046 37.927 38.000 -0.199 0.000 1.112 484 I HN 0.346 nan 8.210 nan 0.000 0.430 485 L N 0.980 122.225 121.223 0.037 0.000 2.298 485 L HA 0.230 4.570 4.340 0.000 0.000 0.284 485 L C 0.900 177.796 176.870 0.043 0.000 1.013 485 L CA 0.185 55.056 54.840 0.053 0.000 0.824 485 L CB 0.824 42.945 42.059 0.103 0.000 1.221 485 L HN 0.067 nan 8.230 nan 0.000 0.418 486 D N 2.467 122.881 120.400 0.023 0.000 2.092 486 D HA -0.105 4.535 4.640 0.000 0.000 0.203 486 D C 0.303 176.622 176.300 0.032 0.000 0.978 486 D CA 1.256 55.268 54.000 0.019 0.000 0.861 486 D CB 0.548 41.354 40.800 0.010 0.000 1.005 486 D HN 0.543 nan 8.370 nan 0.000 0.450 487 N N -0.470 118.250 118.700 0.032 0.000 2.700 487 N HA 0.159 4.899 4.740 0.000 0.000 0.242 487 N C -1.565 173.970 175.510 0.042 0.000 1.541 487 N CA -0.352 52.723 53.050 0.042 0.000 0.764 487 N CB -0.002 38.503 38.487 0.031 0.000 1.319 487 N HN -0.105 nan 8.380 nan 0.000 0.518 488 I N 1.327 121.928 120.570 0.052 0.000 2.588 488 I HA 0.187 4.357 4.170 0.000 0.000 0.283 488 I C -0.046 176.116 176.117 0.076 0.000 1.119 488 I CA 0.180 61.500 61.300 0.033 0.000 1.419 488 I CB 0.413 38.404 38.000 -0.016 0.000 1.394 488 I HN 0.377 nan 8.210 nan 0.000 0.562 489 N N 6.431 125.159 118.700 0.048 0.000 2.480 489 N HA 0.526 5.266 4.740 0.000 0.000 0.289 489 N C -1.683 173.858 175.510 0.052 0.000 1.073 489 N CA -0.507 52.589 53.050 0.077 0.000 0.885 489 N CB 2.280 40.799 38.487 0.054 0.000 1.421 489 N HN 0.296 nan 8.380 nan 0.000 0.503 490 L N 1.247 122.533 121.223 0.104 0.000 2.472 490 L HA 0.562 4.902 4.340 0.000 0.000 0.260 490 L C -1.187 175.768 176.870 0.142 0.000 0.963 490 L CA -0.305 54.575 54.840 0.067 0.000 0.829 490 L CB 2.251 44.276 42.059 -0.057 0.000 1.348 490 L HN 0.354 nan 8.230 nan 0.000 0.408 491 S N 5.035 120.788 115.700 0.088 0.000 2.756 491 S HA 0.695 5.165 4.470 0.000 0.000 0.303 491 S C -0.942 173.698 174.600 0.066 0.000 1.135 491 S CA -0.463 57.789 58.200 0.088 0.000 1.066 491 S CB 0.391 63.625 63.200 0.057 0.000 1.008 491 S HN 0.522 nan 8.310 nan 0.000 0.482 492 I N 5.142 125.761 120.570 0.081 0.000 2.312 492 I HA 0.330 4.500 4.170 0.000 0.000 0.290 492 I C 0.348 176.491 176.117 0.043 0.000 1.008 492 I CA -0.653 60.682 61.300 0.059 0.000 1.226 492 I CB 1.189 39.235 38.000 0.076 0.000 1.371 492 I HN 0.411 nan 8.210 nan 0.000 0.468 493 K N 4.954 125.371 120.400 0.028 0.000 2.219 493 K HA 0.141 4.461 4.320 0.000 0.000 0.258 493 K C 0.056 176.668 176.600 0.019 0.000 1.008 493 K CA -0.511 55.788 56.287 0.021 0.000 0.928 493 K CB 0.609 33.116 32.500 0.013 0.000 0.983 493 K HN 0.520 nan 8.250 nan 0.000 0.484 494 Q N 0.385 120.195 119.800 0.017 0.000 2.300 494 Q HA 0.016 4.357 4.340 0.000 0.000 0.280 494 Q C 0.681 176.686 176.000 0.009 0.000 1.033 494 Q CA 1.164 56.975 55.803 0.015 0.000 0.903 494 Q CB 0.270 29.017 28.738 0.016 0.000 1.195 494 Q HN 0.824 nan 8.270 nan 0.000 0.386 495 G N 2.924 111.728 108.800 0.007 0.000 2.234 495 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 495 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 495 G C 0.056 174.953 174.900 -0.005 0.000 0.987 495 G CA 0.399 45.499 45.100 -0.000 0.000 0.625 495 G HN 0.713 nan 8.290 nan 0.000 0.532 496 E N 0.300 120.501 120.200 0.001 0.000 2.392 496 E HA 0.403 4.753 4.350 0.000 0.000 0.264 496 E C -0.146 176.454 176.600 -0.000 0.000 1.024 496 E CA -0.283 56.116 56.400 -0.002 0.000 0.903 496 E CB 0.731 30.434 29.700 0.005 0.000 0.963 496 E HN 0.147 nan 8.360 nan 0.000 0.432 497 V N 7.191 127.099 119.914 -0.010 0.000 2.293 497 V HA 0.280 4.400 4.120 0.000 0.000 0.275 497 V C 0.083 176.175 176.094 -0.003 0.000 1.021 497 V CA -0.410 61.886 62.300 -0.007 0.000 0.815 497 V CB 0.680 32.484 31.823 -0.031 0.000 1.025 497 V HN 0.607 nan 8.190 nan 0.000 0.448 498 I N 3.708 124.285 120.570 0.011 0.000 2.392 498 I HA 0.794 4.964 4.170 0.000 0.000 0.295 498 I C 0.642 176.769 176.117 0.017 0.000 0.985 498 I CA -0.134 61.172 61.300 0.009 0.000 1.221 498 I CB 1.455 39.461 38.000 0.011 0.000 1.366 498 I HN 0.653 nan 8.210 nan 0.000 0.467 499 G N 7.668 116.475 108.800 0.012 0.000 2.416 499 G HA2 0.674 4.634 3.960 0.000 0.000 0.329 499 G HA3 0.674 4.634 3.960 0.000 0.000 0.329 499 G C -1.064 173.853 174.900 0.029 0.000 1.173 499 G CA -0.534 44.583 45.100 0.029 0.000 0.929 499 G HN 0.557 nan 8.290 nan 0.000 0.475 500 I N 2.075 122.668 120.570 0.038 0.000 2.439 500 I HA 0.411 4.581 4.170 0.000 0.000 0.285 500 I C -0.017 176.130 176.117 0.049 0.000 1.021 500 I CA -1.007 60.310 61.300 0.028 0.000 1.091 500 I CB 1.893 39.892 38.000 -0.001 0.000 1.242 500 I HN 0.416 nan 8.210 nan 0.000 0.439 501 V N 2.408 122.360 119.914 0.062 0.000 3.155 501 V HA 1.135 5.255 4.120 0.000 0.000 0.313 501 V C -0.084 176.035 176.094 0.042 0.000 1.162 501 V CA -0.656 61.680 62.300 0.060 0.000 1.048 501 V CB 1.790 33.672 31.823 0.098 0.000 1.092 501 V HN 0.976 nan 8.190 nan 0.000 0.447 502 G N 0.315 109.120 108.800 0.009 0.000 2.368 502 G HA2 0.328 4.288 3.960 0.000 0.000 0.303 502 G HA3 0.328 4.288 3.960 0.000 0.000 0.303 502 G C -1.154 173.735 174.900 -0.019 0.000 1.590 502 G CA -1.084 44.022 45.100 0.009 0.000 0.938 502 G HN 0.892 nan 8.290 nan 0.000 0.675 503 R N -0.013 120.486 120.500 -0.002 0.000 2.801 503 R HA 0.461 4.801 4.340 0.000 0.000 0.273 503 R C 1.092 177.415 176.300 0.038 0.000 1.080 503 R CA 0.070 56.172 56.100 0.004 0.000 1.197 503 R CB 0.498 30.821 30.300 0.038 0.000 1.109 503 R HN 0.539 nan 8.270 nan 0.000 0.535 504 S N -0.211 115.524 115.700 0.059 0.000 2.546 504 S HA 0.182 4.652 4.470 0.000 0.000 0.290 504 S C 1.087 175.729 174.600 0.069 0.000 1.290 504 S CA 1.077 59.325 58.200 0.079 0.000 1.069 504 S CB 0.116 63.368 63.200 0.087 0.000 0.846 504 S HN 0.787 nan 8.310 nan 0.000 0.495 505 G N 2.992 111.838 108.800 0.077 0.000 2.176 505 G HA2 -0.315 3.646 3.960 0.000 0.000 0.232 505 G HA3 -0.315 3.646 3.960 0.000 0.000 0.232 505 G C 1.079 176.010 174.900 0.051 0.000 0.986 505 G CA 0.908 46.047 45.100 0.066 0.000 0.643 505 G HN 1.446 nan 8.290 nan 0.000 0.522 506 S N -0.343 115.388 115.700 0.050 0.000 2.370 506 S HA 0.279 4.749 4.470 0.000 0.000 0.226 506 S C 2.561 177.179 174.600 0.029 0.000 1.033 506 S CA 2.205 60.426 58.200 0.036 0.000 1.011 506 S CB -0.284 62.936 63.200 0.033 0.000 0.852 506 S HN 2.482 nan 8.310 nan 0.000 0.457 507 G N 1.733 110.560 108.800 0.045 0.000 2.201 507 G HA2 -0.287 3.674 3.960 0.000 0.000 0.212 507 G HA3 -0.287 3.674 3.960 0.000 0.000 0.212 507 G C 0.794 175.718 174.900 0.040 0.000 0.994 507 G CA 0.405 45.529 45.100 0.040 0.000 0.644 507 G HN 0.761 nan 8.290 nan 0.000 0.508 508 K N 1.274 121.695 120.400 0.035 0.000 2.281 508 K HA 0.011 4.331 4.320 0.000 0.000 0.203 508 K C 2.186 178.823 176.600 0.061 0.000 1.046 508 K CA 2.022 58.323 56.287 0.024 0.000 0.938 508 K CB -0.336 32.179 32.500 0.026 0.000 0.737 508 K HN 0.809 nan 8.250 nan 0.000 0.458 509 S N 0.340 116.103 115.700 0.106 0.000 2.660 509 S HA -0.055 4.415 4.470 0.000 0.000 0.228 509 S C 1.471 176.195 174.600 0.207 0.000 0.966 509 S CA 0.693 58.982 58.200 0.148 0.000 0.940 509 S CB -0.370 62.938 63.200 0.181 0.000 0.773 509 S HN 0.556 nan 8.310 nan 0.000 0.535 510 T N -1.750 112.909 114.554 0.175 0.000 2.975 510 T HA 0.363 4.713 4.350 0.000 0.000 0.257 510 T C 1.477 176.253 174.700 0.126 0.000 1.003 510 T CA -0.275 61.971 62.100 0.242 0.000 0.932 510 T CB -0.475 68.430 68.868 0.062 0.000 1.087 510 T HN 0.317 nan 8.240 nan 0.000 0.512 511 L N 1.349 122.614 121.223 0.069 0.000 2.017 511 L HA -0.054 4.286 4.340 0.000 0.000 0.208 511 L C 2.998 179.928 176.870 0.101 0.000 1.073 511 L CA 1.661 56.557 54.840 0.094 0.000 0.745 511 L CB -1.315 40.740 42.059 -0.006 0.000 0.894 511 L HN 0.299 nan 8.230 nan 0.000 0.432 512 T N -0.182 114.384 114.554 0.019 0.000 2.622 512 T HA -0.235 4.115 4.350 0.000 0.000 0.266 512 T C 1.864 176.459 174.700 -0.174 0.000 1.047 512 T CA 1.482 63.546 62.100 -0.060 0.000 1.159 512 T CB -0.177 68.647 68.868 -0.074 0.000 0.863 512 T HN 0.248 nan 8.240 nan 0.000 0.422 513 K N 0.459 120.711 120.400 -0.247 0.000 2.442 513 K HA 0.087 4.407 4.320 0.000 0.000 0.198 513 K C 1.996 178.428 176.600 -0.280 0.000 1.044 513 K CA 0.593 56.608 56.287 -0.454 0.000 0.948 513 K CB -0.164 31.796 32.500 -0.900 0.000 0.762 513 K HN 0.314 nan 8.250 nan 0.000 0.472 514 L N -0.014 121.158 121.223 -0.084 0.000 2.202 514 L HA -0.015 4.325 4.340 0.000 0.000 0.205 514 L C 1.999 178.818 176.870 -0.085 0.000 1.083 514 L CA 0.592 55.429 54.840 -0.003 0.000 0.790 514 L CB -0.052 42.077 42.059 0.115 0.000 0.942 514 L HN 0.112 nan 8.230 nan 0.000 0.452 515 I N -0.850 119.675 120.570 -0.076 0.000 2.439 515 I HA -0.181 3.989 4.170 0.000 0.000 0.251 515 I C 1.526 177.536 176.117 -0.178 0.000 1.139 515 I CA 0.702 61.929 61.300 -0.121 0.000 1.438 515 I CB -0.052 37.926 38.000 -0.037 0.000 1.085 515 I HN 0.335 nan 8.210 nan 0.000 0.427 516 Q N 0.350 119.976 119.800 -0.291 0.000 2.335 516 Q HA 0.171 4.511 4.340 0.000 0.000 0.180 516 Q C 0.744 176.573 176.000 -0.286 0.000 1.101 516 Q CA -0.411 55.124 55.803 -0.448 0.000 1.165 516 Q CB 0.507 28.632 28.738 -1.020 0.000 1.220 516 Q HN 0.106 nan 8.270 nan 0.000 0.626 517 R N 0.207 120.600 120.500 -0.179 0.000 2.690 517 R HA 0.125 4.465 4.340 0.000 0.000 0.419 517 R C 0.459 176.950 176.300 0.319 0.000 1.090 517 R CA -0.025 56.123 56.100 0.080 0.000 1.064 517 R CB 0.315 30.686 30.300 0.119 0.000 1.391 517 R HN 0.518 nan 8.270 nan 0.000 0.586 518 F N 0.036 119.976 119.950 -0.017 0.000 2.163 518 F HA 0.020 4.547 4.527 0.000 0.000 0.297 518 F C 0.800 176.688 175.800 0.147 0.000 1.094 518 F CA 0.214 58.208 58.000 -0.010 0.000 1.290 518 F CB -0.714 38.192 39.000 -0.156 0.000 1.017 518 F HN -0.087 nan 8.300 nan 0.000 0.483 519 Y N 0.706 121.151 120.300 0.241 0.000 2.316 519 Y HA 0.366 4.916 4.550 0.000 0.000 0.331 519 Y C -0.058 175.966 175.900 0.207 0.000 1.083 519 Y CA -1.945 56.280 58.100 0.209 0.000 1.206 519 Y CB 0.263 38.630 38.460 -0.154 0.000 1.195 519 Y HN -0.246 nan 8.280 nan 0.000 0.497 520 I N 6.644 127.501 120.570 0.477 0.000 2.321 520 I HA 0.328 4.498 4.170 0.000 0.000 0.291 520 I C -2.178 174.156 176.117 0.360 0.000 0.998 520 I CA -2.451 59.038 61.300 0.315 0.000 1.227 520 I CB 0.972 39.108 38.000 0.227 0.000 1.368 520 I HN 0.392 nan 8.210 nan 0.000 0.466 521 P HA 0.075 nan 4.420 nan 0.000 0.271 521 P C 0.684 178.089 177.300 0.174 0.000 1.226 521 P CA -0.173 63.089 63.100 0.270 0.000 0.765 521 P CB 0.637 32.440 31.700 0.171 0.000 0.835 522 E N 3.053 123.338 120.200 0.142 0.000 2.209 522 E HA -0.192 4.158 4.350 0.000 0.000 0.196 522 E C 0.422 177.056 176.600 0.056 0.000 0.993 522 E CA 0.807 57.241 56.400 0.057 0.000 0.819 522 E CB 0.172 29.870 29.700 -0.003 0.000 0.745 522 E HN 0.397 nan 8.360 nan 0.000 0.477 523 N N -1.429 117.316 118.700 0.075 0.000 2.710 523 N HA 0.300 5.040 4.740 0.000 0.000 0.257 523 N C -0.608 174.946 175.510 0.073 0.000 1.327 523 N CA 0.568 53.654 53.050 0.060 0.000 0.861 523 N CB 1.599 40.113 38.487 0.045 0.000 1.532 523 N HN 0.228 nan 8.380 nan 0.000 0.499 524 G N 1.076 109.910 108.800 0.057 0.000 2.725 524 G HA2 -0.084 3.876 3.960 0.000 0.000 0.220 524 G HA3 -0.084 3.876 3.960 0.000 0.000 0.220 524 G C -1.452 173.477 174.900 0.048 0.000 1.357 524 G CA 0.106 45.241 45.100 0.057 0.000 0.866 524 G HN 0.909 nan 8.290 nan 0.000 0.548 525 Q N -2.156 117.663 119.800 0.032 0.000 2.418 525 Q HA 0.701 5.041 4.340 0.000 0.000 0.282 525 Q C -1.391 174.571 176.000 -0.064 0.000 1.044 525 Q CA -1.162 54.641 55.803 -0.001 0.000 0.813 525 Q CB 2.482 31.221 28.738 0.001 0.000 1.428 525 Q HN 1.024 nan 8.270 nan 0.000 0.402 526 V N 2.745 122.583 119.914 -0.127 0.000 2.417 526 V HA 0.568 4.688 4.120 0.000 0.000 0.291 526 V C -0.387 175.608 176.094 -0.165 0.000 1.024 526 V CA -0.616 61.506 62.300 -0.297 0.000 0.861 526 V CB 1.180 32.749 31.823 -0.423 0.000 0.985 526 V HN 0.685 nan 8.190 nan 0.000 0.436 527 L N 4.189 125.324 121.223 -0.145 0.000 2.431 527 L HA 0.758 5.098 4.340 0.000 0.000 0.266 527 L C -1.063 175.809 176.870 0.003 0.000 0.978 527 L CA -0.807 54.012 54.840 -0.034 0.000 0.822 527 L CB 2.240 44.288 42.059 -0.018 0.000 1.310 527 L HN 0.265 nan 8.230 nan 0.000 0.409 528 I N 1.529 122.168 120.570 0.115 0.000 2.392 528 I HA 0.227 4.397 4.170 0.000 0.000 0.295 528 I C 0.713 176.957 176.117 0.211 0.000 0.985 528 I CA 0.158 61.556 61.300 0.164 0.000 1.221 528 I CB 1.441 39.589 38.000 0.246 0.000 1.366 528 I HN 0.884 nan 8.210 nan 0.000 0.467 529 D N 4.536 125.011 120.400 0.126 0.000 2.782 529 D HA -0.237 4.403 4.640 0.000 0.000 0.231 529 D C 1.263 177.484 176.300 -0.133 0.000 1.163 529 D CA 1.447 55.488 54.000 0.068 0.000 0.680 529 D CB -0.295 40.633 40.800 0.214 0.000 1.062 529 D HN 1.157 nan 8.370 nan 0.000 0.425 530 G N -0.733 107.992 108.800 -0.125 0.000 2.258 530 G HA2 -0.289 3.671 3.960 0.000 0.000 0.233 530 G HA3 -0.289 3.671 3.960 0.000 0.000 0.233 530 G C 0.177 174.922 174.900 -0.258 0.000 1.006 530 G CA 0.308 45.273 45.100 -0.225 0.000 0.620 530 G HN 0.581 nan 8.290 nan 0.000 0.511 531 H N 1.738 120.804 119.070 -0.007 0.000 2.742 531 H HA 0.373 4.929 4.556 0.000 0.000 0.302 531 H C -0.271 175.039 175.328 -0.030 0.000 1.069 531 H CA -0.216 55.788 56.048 -0.072 0.000 1.446 531 H CB 1.231 30.857 29.762 -0.228 0.000 1.462 531 H HN 0.291 nan 8.280 nan 0.000 0.499 532 D N 3.740 124.178 120.400 0.063 0.000 2.434 532 D HA -0.059 4.581 4.640 0.000 0.000 0.252 532 D C 1.233 177.562 176.300 0.049 0.000 1.185 532 D CA -0.058 53.961 54.000 0.033 0.000 0.886 532 D CB 0.747 41.555 40.800 0.015 0.000 1.148 532 D HN 0.514 nan 8.370 nan 0.000 0.483 533 L N 3.506 124.761 121.223 0.053 0.000 2.353 533 L HA -0.164 4.177 4.340 0.000 0.000 0.220 533 L C 2.315 179.222 176.870 0.062 0.000 1.133 533 L CA 0.935 55.823 54.840 0.080 0.000 0.798 533 L CB -0.371 41.719 42.059 0.051 0.000 0.922 533 L HN 0.452 nan 8.230 nan 0.000 0.445 534 A N -0.132 122.713 122.820 0.041 0.000 2.119 534 A HA -0.005 4.315 4.320 0.000 0.000 0.217 534 A C 1.976 179.579 177.584 0.031 0.000 1.153 534 A CA 1.019 53.082 52.037 0.043 0.000 0.692 534 A CB -0.204 18.819 19.000 0.038 0.000 0.799 534 A HN 0.479 nan 8.150 nan 0.000 0.458 535 L N -1.784 119.448 121.223 0.015 0.000 2.817 535 L HA 0.342 4.682 4.340 0.000 0.000 0.248 535 L C 1.105 177.949 176.870 -0.044 0.000 1.133 535 L CA -0.055 54.779 54.840 -0.012 0.000 0.935 535 L CB -0.024 42.021 42.059 -0.024 0.000 1.266 535 L HN 0.256 nan 8.230 nan 0.000 0.535 536 A N 0.526 123.330 122.820 -0.027 0.000 2.386 536 A HA 0.086 4.406 4.320 0.000 0.000 0.248 536 A C -0.089 177.510 177.584 0.026 0.000 1.082 536 A CA -0.179 51.817 52.037 -0.068 0.000 0.789 536 A CB 0.178 19.222 19.000 0.073 0.000 1.025 536 A HN 0.208 nan 8.150 nan 0.000 0.490 537 D N 1.907 122.314 120.400 0.013 0.000 2.383 537 D HA 0.141 4.781 4.640 0.000 0.000 0.252 537 D C -1.576 174.838 176.300 0.191 0.000 1.166 537 D CA -1.398 52.653 54.000 0.085 0.000 0.879 537 D CB 1.072 41.907 40.800 0.058 0.000 1.164 537 D HN 0.113 nan 8.370 nan 0.000 0.462 538 P HA -0.184 nan 4.420 nan 0.000 0.217 538 P C 0.964 178.336 177.300 0.120 0.000 1.162 538 P CA 1.265 64.440 63.100 0.125 0.000 0.901 538 P CB 0.263 32.017 31.700 0.091 0.000 0.793 539 N N -2.064 116.702 118.700 0.111 0.000 2.188 539 N HA -0.165 4.575 4.740 0.000 0.000 0.184 539 N C 1.638 177.203 175.510 0.091 0.000 1.018 539 N CA 0.939 54.038 53.050 0.082 0.000 0.858 539 N CB -0.991 37.537 38.487 0.069 0.000 0.989 539 N HN 0.293 nan 8.380 nan 0.000 0.426 540 W N 2.646 123.933 121.300 -0.022 0.000 2.333 540 W HA -0.085 4.575 4.660 0.000 0.000 0.316 540 W C 2.048 178.551 176.519 -0.028 0.000 1.215 540 W CA 0.924 58.250 57.345 -0.033 0.000 1.278 540 W CB -0.530 28.896 29.460 -0.057 0.000 1.154 540 W HN -0.034 nan 8.180 nan 0.000 0.486 541 L N 1.562 122.827 121.223 0.071 0.000 2.079 541 L HA -0.192 4.148 4.340 0.000 0.000 0.210 541 L C 2.444 179.166 176.870 -0.247 0.000 1.081 541 L CA 2.346 57.082 54.840 -0.174 0.000 0.752 541 L CB -1.000 41.131 42.059 0.120 0.000 0.896 541 L HN 0.163 nan 8.230 nan 0.000 0.433 542 R N -0.365 120.062 120.500 -0.123 0.000 2.148 542 R HA -0.107 4.233 4.340 0.000 0.000 0.227 542 R C 2.263 178.468 176.300 -0.158 0.000 1.103 542 R CA 0.920 56.956 56.100 -0.107 0.000 0.983 542 R CB 0.027 30.310 30.300 -0.028 0.000 0.874 542 R HN 0.374 nan 8.270 nan 0.000 0.451 543 R N -0.861 119.507 120.500 -0.219 0.000 2.200 543 R HA -0.013 4.327 4.340 0.000 0.000 0.208 543 R C 1.953 178.079 176.300 -0.290 0.000 1.033 543 R CA 0.657 56.627 56.100 -0.217 0.000 1.000 543 R CB 0.092 30.277 30.300 -0.193 0.000 0.906 543 R HN 0.119 nan 8.270 nan 0.000 0.462 544 Q N 0.165 119.694 119.800 -0.452 0.000 2.096 544 Q HA 0.043 4.383 4.340 0.000 0.000 0.197 544 Q C 0.085 175.919 176.000 -0.276 0.000 0.964 544 Q CA 0.856 56.388 55.803 -0.452 0.000 0.838 544 Q CB 0.610 28.890 28.738 -0.763 0.000 0.906 544 Q HN -0.012 nan 8.270 nan 0.000 0.444 545 V N 0.350 120.114 119.914 -0.250 0.000 2.435 545 V HA 0.678 4.798 4.120 0.000 0.000 0.290 545 V C 0.139 176.137 176.094 -0.159 0.000 1.030 545 V CA -0.546 61.643 62.300 -0.184 0.000 0.881 545 V CB 1.297 33.009 31.823 -0.184 0.000 0.983 545 V HN 0.209 nan 8.190 nan 0.000 0.445 546 G N 3.313 112.025 108.800 -0.147 0.000 2.417 546 G HA2 0.602 4.562 3.960 0.000 0.000 0.320 546 G HA3 0.602 4.562 3.960 0.000 0.000 0.320 546 G C -1.111 173.675 174.900 -0.190 0.000 1.204 546 G CA -0.385 44.626 45.100 -0.150 0.000 0.923 546 G HN 0.536 nan 8.290 nan 0.000 0.466 547 V N 2.747 122.549 119.914 -0.187 0.000 2.448 547 V HA 0.441 4.561 4.120 0.000 0.000 0.295 547 V C -0.310 175.650 176.094 -0.224 0.000 1.025 547 V CA -0.679 61.496 62.300 -0.208 0.000 0.859 547 V CB 1.806 33.528 31.823 -0.169 0.000 0.988 547 V HN 0.529 nan 8.190 nan 0.000 0.431 548 V N 6.564 126.290 119.914 -0.314 0.000 2.350 548 V HA 0.475 4.595 4.120 0.000 0.000 0.285 548 V C -0.291 175.726 176.094 -0.129 0.000 1.014 548 V CA -0.379 61.754 62.300 -0.278 0.000 0.831 548 V CB 1.250 32.741 31.823 -0.553 0.000 1.000 548 V HN 0.541 nan 8.190 nan 0.000 0.433 549 L N 2.561 123.750 121.223 -0.057 0.000 2.397 549 L HA 0.495 4.835 4.340 0.000 0.000 0.266 549 L C 0.641 177.524 176.870 0.020 0.000 1.040 549 L CA -0.240 54.596 54.840 -0.006 0.000 0.800 549 L CB 0.879 42.936 42.059 -0.004 0.000 1.324 549 L HN 0.626 nan 8.230 nan 0.000 0.469 550 Q N 1.952 121.771 119.800 0.032 0.000 2.409 550 Q HA -0.010 4.330 4.340 0.000 0.000 0.240 550 Q C -1.298 174.715 176.000 0.022 0.000 1.226 550 Q CA 0.046 55.869 55.803 0.034 0.000 0.895 550 Q CB -0.090 28.666 28.738 0.031 0.000 1.491 550 Q HN 0.411 nan 8.270 nan 0.000 0.509 551 D N 4.084 124.496 120.400 0.021 0.000 2.473 551 D HA 0.093 4.733 4.640 0.000 0.000 0.226 551 D C -0.355 175.954 176.300 0.016 0.000 1.089 551 D CA -0.167 53.842 54.000 0.016 0.000 0.883 551 D CB 0.316 41.124 40.800 0.013 0.000 1.029 551 D HN 0.553 nan 8.370 nan 0.000 0.517 552 N N 3.988 122.695 118.700 0.011 0.000 2.389 552 N HA 0.065 4.805 4.740 0.000 0.000 0.260 552 N C -1.108 174.406 175.510 0.006 0.000 1.191 552 N CA -0.172 52.883 53.050 0.007 0.000 0.885 552 N CB 0.790 39.278 38.487 0.002 0.000 1.162 552 N HN 0.226 nan 8.380 nan 0.000 0.512 553 V N 1.169 121.089 119.914 0.010 0.000 2.482 553 V HA 0.507 4.627 4.120 0.000 0.000 0.295 553 V C -1.152 174.950 176.094 0.013 0.000 1.026 553 V CA -0.589 61.717 62.300 0.009 0.000 0.856 553 V CB 1.550 33.377 31.823 0.008 0.000 1.001 553 V HN -0.025 nan 8.190 nan 0.000 0.424 554 L N 5.871 127.102 121.223 0.014 0.000 2.313 554 L HA 0.634 4.974 4.340 0.000 0.000 0.268 554 L C -0.436 176.442 176.870 0.015 0.000 1.010 554 L CA -0.944 53.907 54.840 0.018 0.000 0.814 554 L CB 2.068 44.141 42.059 0.023 0.000 1.304 554 L HN 0.487 nan 8.230 nan 0.000 0.441 555 L N 0.704 121.937 121.223 0.016 0.000 2.357 555 L HA 0.303 4.643 4.340 0.000 0.000 0.273 555 L C 0.573 177.452 176.870 0.015 0.000 1.080 555 L CA -0.352 54.496 54.840 0.014 0.000 0.803 555 L CB 0.779 42.846 42.059 0.014 0.000 1.174 555 L HN 0.566 nan 8.230 nan 0.000 0.443 556 N N 2.423 121.130 118.700 0.012 0.000 3.167 556 N HA 0.062 4.802 4.740 0.000 0.000 0.318 556 N C -0.330 175.188 175.510 0.014 0.000 1.268 556 N CA -0.078 52.979 53.050 0.012 0.000 1.197 556 N CB 0.129 38.622 38.487 0.010 0.000 1.464 556 N HN 0.444 nan 8.380 nan 0.000 0.555 557 R N -0.406 120.105 120.500 0.017 0.000 3.055 557 R HA 0.370 4.710 4.340 0.000 0.000 0.231 557 R C 0.392 176.705 176.300 0.023 0.000 1.443 557 R CA -0.805 55.307 56.100 0.020 0.000 1.063 557 R CB 0.570 30.882 30.300 0.021 0.000 1.514 557 R HN 0.158 nan 8.270 nan 0.000 0.510 558 S N -0.116 115.601 115.700 0.028 0.000 2.617 558 S HA 0.116 4.586 4.470 0.000 0.000 0.259 558 S C 1.402 176.022 174.600 0.035 0.000 1.301 558 S CA -0.622 57.598 58.200 0.034 0.000 0.984 558 S CB 0.389 63.617 63.200 0.047 0.000 0.954 558 S HN 0.437 nan 8.310 nan 0.000 0.572 559 I N 0.489 121.074 120.570 0.026 0.000 2.315 559 I HA -0.099 4.071 4.170 0.000 0.000 0.248 559 I C 2.221 178.368 176.117 0.050 0.000 1.117 559 I CA 1.273 62.576 61.300 0.004 0.000 1.404 559 I CB -0.989 36.954 38.000 -0.095 0.000 1.071 559 I HN 0.757 nan 8.210 nan 0.000 0.419 560 I N 0.740 121.380 120.570 0.116 0.000 2.439 560 I HA -0.281 3.889 4.170 0.000 0.000 0.251 560 I C 1.924 178.095 176.117 0.089 0.000 1.139 560 I CA 1.452 62.851 61.300 0.165 0.000 1.438 560 I CB -0.111 38.009 38.000 0.200 0.000 1.085 560 I HN 0.148 nan 8.210 nan 0.000 0.427 561 D N 0.729 121.166 120.400 0.062 0.000 2.183 561 D HA -0.155 4.486 4.640 0.000 0.000 0.203 561 D C 1.794 178.116 176.300 0.037 0.000 0.969 561 D CA 0.814 54.839 54.000 0.042 0.000 0.842 561 D CB -0.412 40.408 40.800 0.032 0.000 0.957 561 D HN 0.392 nan 8.370 nan 0.000 0.484 562 N N 0.547 119.270 118.700 0.039 0.000 2.309 562 N HA -0.029 4.711 4.740 0.000 0.000 0.182 562 N C 1.916 177.448 175.510 0.037 0.000 1.018 562 N CA 0.356 53.426 53.050 0.034 0.000 0.876 562 N CB 0.213 38.720 38.487 0.033 0.000 0.972 562 N HN 0.279 nan 8.380 nan 0.000 0.434 563 I N 0.218 120.817 120.570 0.049 0.000 2.480 563 I HA -0.119 4.051 4.170 0.000 0.000 0.251 563 I C 1.353 177.494 176.117 0.040 0.000 1.124 563 I CA 0.704 62.034 61.300 0.051 0.000 1.444 563 I CB -0.028 38.018 38.000 0.077 0.000 1.098 563 I HN 0.045 nan 8.210 nan 0.000 0.428 564 S N 0.574 116.297 115.700 0.038 0.000 2.583 564 S HA 0.102 4.572 4.470 0.000 0.000 0.239 564 S C 1.478 176.089 174.600 0.019 0.000 0.966 564 S CA -0.385 57.830 58.200 0.026 0.000 0.973 564 S CB -0.122 63.092 63.200 0.023 0.000 0.794 564 S HN 0.246 nan 8.310 nan 0.000 0.463 565 L N 1.911 123.146 121.223 0.020 0.000 2.089 565 L HA -0.041 4.299 4.340 0.000 0.000 0.213 565 L C 2.377 179.253 176.870 0.010 0.000 1.079 565 L CA 2.224 57.073 54.840 0.015 0.000 0.758 565 L CB -0.960 41.108 42.059 0.015 0.000 0.891 565 L HN 0.492 nan 8.230 nan 0.000 0.433 566 A N -1.498 121.327 122.820 0.009 0.000 2.081 566 A HA 0.069 4.389 4.320 0.000 0.000 0.214 566 A C 0.764 178.350 177.584 0.003 0.000 1.158 566 A CA 0.677 52.717 52.037 0.005 0.000 0.724 566 A CB -0.439 18.562 19.000 0.002 0.000 0.826 566 A HN 0.581 nan 8.150 nan 0.000 0.463 567 N N 0.012 118.714 118.700 0.004 0.000 3.012 567 N HA 0.337 5.077 4.740 0.000 0.000 0.270 567 N C -2.446 173.065 175.510 0.003 0.000 1.469 567 N CA -1.479 51.572 53.050 0.001 0.000 0.928 567 N CB 0.940 39.427 38.487 -0.001 0.000 1.219 567 N HN 0.012 nan 8.380 nan 0.000 0.492 568 P HA -0.261 nan 4.420 nan 0.000 0.227 568 P C 0.993 178.295 177.300 0.002 0.000 0.791 568 P CA 1.693 64.795 63.100 0.004 0.000 1.075 568 P CB 0.076 31.777 31.700 0.002 0.000 0.728 569 G N -0.848 107.951 108.800 -0.001 0.000 3.574 569 G HA2 0.337 4.297 3.960 0.000 0.000 0.262 569 G HA3 0.337 4.297 3.960 0.000 0.000 0.262 569 G C 0.405 175.301 174.900 -0.008 0.000 1.231 569 G CA -0.260 44.838 45.100 -0.004 0.000 1.608 569 G HN 0.280 nan 8.290 nan 0.000 0.628 570 M N -0.546 119.050 119.600 -0.007 0.000 2.228 570 M HA 0.516 4.996 4.480 0.000 0.000 0.326 570 M C 0.583 176.872 176.300 -0.018 0.000 1.122 570 M CA -0.456 54.838 55.300 -0.011 0.000 1.161 570 M CB 0.883 33.479 32.600 -0.007 0.000 1.437 570 M HN -0.008 nan 8.290 nan 0.000 0.465 571 S N 1.043 116.728 115.700 -0.025 0.000 2.552 571 S HA 0.113 4.583 4.470 0.000 0.000 0.289 571 S C 0.947 175.520 174.600 -0.045 0.000 1.304 571 S CA -0.753 57.425 58.200 -0.036 0.000 1.063 571 S CB 0.484 63.659 63.200 -0.042 0.000 0.848 571 S HN 0.592 nan 8.310 nan 0.000 0.499 572 V N 5.174 125.052 119.914 -0.061 0.000 2.626 572 V HA -0.115 4.005 4.120 0.000 0.000 0.252 572 V C 2.243 178.265 176.094 -0.120 0.000 1.067 572 V CA 2.058 64.299 62.300 -0.098 0.000 1.081 572 V CB -0.951 30.804 31.823 -0.113 0.000 0.686 572 V HN 0.885 nan 8.190 nan 0.000 0.468 573 E N 0.262 120.409 120.200 -0.088 0.000 2.077 573 E HA -0.233 4.117 4.350 0.000 0.000 0.193 573 E C 2.242 178.818 176.600 -0.040 0.000 0.989 573 E CA 1.257 57.611 56.400 -0.077 0.000 0.800 573 E CB -0.168 29.492 29.700 -0.066 0.000 0.746 573 E HN 0.576 nan 8.360 nan 0.000 0.452 574 K N 0.415 120.797 120.400 -0.030 0.000 2.155 574 K HA -0.054 4.266 4.320 0.000 0.000 0.203 574 K C 2.171 178.799 176.600 0.047 0.000 1.052 574 K CA 0.693 56.990 56.287 0.017 0.000 0.948 574 K CB 0.063 32.557 32.500 -0.009 0.000 0.728 574 K HN -0.041 nan 8.250 nan 0.000 0.448 575 V N 2.110 122.022 119.914 -0.003 0.000 2.255 575 V HA -0.288 3.832 4.120 0.000 0.000 0.247 575 V C 2.232 178.332 176.094 0.010 0.000 1.051 575 V CA 1.552 63.859 62.300 0.013 0.000 1.018 575 V CB -0.415 31.399 31.823 -0.015 0.000 0.641 575 V HN 0.255 nan 8.190 nan 0.000 0.445 576 I N -0.645 119.856 120.570 -0.116 0.000 2.127 576 I HA -0.289 3.881 4.170 0.000 0.000 0.241 576 I C 2.407 178.467 176.117 -0.096 0.000 1.075 576 I CA 2.096 63.281 61.300 -0.193 0.000 1.334 576 I CB -1.364 36.439 38.000 -0.329 0.000 1.040 576 I HN 0.397 nan 8.210 nan 0.000 0.405 577 Y N 1.861 122.083 120.300 -0.129 0.000 2.151 577 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 577 Y C 2.613 178.489 175.900 -0.040 0.000 1.166 577 Y CA 2.108 60.156 58.100 -0.085 0.000 1.163 577 Y CB -0.277 38.144 38.460 -0.065 0.000 0.974 577 Y HN 0.144 nan 8.280 nan 0.000 0.511 578 A N 0.172 123.033 122.820 0.069 0.000 1.873 578 A HA -0.081 4.239 4.320 0.000 0.000 0.215 578 A C 2.434 180.005 177.584 -0.022 0.000 1.186 578 A CA 1.786 53.838 52.037 0.025 0.000 0.616 578 A CB -1.534 17.512 19.000 0.076 0.000 0.823 578 A HN 0.576 nan 8.150 nan 0.000 0.442 579 A N -0.121 122.711 122.820 0.020 0.000 1.940 579 A HA -0.207 4.113 4.320 0.000 0.000 0.219 579 A C 2.112 179.701 177.584 0.008 0.000 1.176 579 A CA 1.960 54.022 52.037 0.043 0.000 0.631 579 A CB -0.462 18.630 19.000 0.154 0.000 0.814 579 A HN 0.566 nan 8.150 nan 0.000 0.446 580 K N -0.545 119.814 120.400 -0.068 0.000 2.002 580 K HA -0.060 4.260 4.320 0.000 0.000 0.209 580 K C 1.951 178.489 176.600 -0.103 0.000 1.048 580 K CA 1.437 57.677 56.287 -0.079 0.000 0.930 580 K CB -0.445 31.931 32.500 -0.207 0.000 0.714 580 K HN 0.450 nan 8.250 nan 0.000 0.438 581 L N 0.621 121.722 121.223 -0.203 0.000 2.043 581 L HA -0.230 4.110 4.340 0.000 0.000 0.212 581 L C 2.429 179.280 176.870 -0.031 0.000 1.075 581 L CA 1.296 56.051 54.840 -0.142 0.000 0.752 581 L CB -0.488 41.471 42.059 -0.168 0.000 0.891 581 L HN 0.266 nan 8.230 nan 0.000 0.432 582 A N -0.614 122.207 122.820 0.001 0.000 2.172 582 A HA 0.091 4.411 4.320 0.000 0.000 0.216 582 A C 1.602 179.230 177.584 0.072 0.000 1.154 582 A CA 0.901 52.973 52.037 0.058 0.000 0.701 582 A CB -0.668 18.376 19.000 0.074 0.000 0.789 582 A HN 0.605 nan 8.150 nan 0.000 0.465 583 G N -2.358 106.473 108.800 0.053 0.000 2.225 583 G HA2 0.038 3.998 3.960 0.000 0.000 0.264 583 G HA3 0.038 3.998 3.960 0.000 0.000 0.264 583 G C 0.669 175.662 174.900 0.155 0.000 1.060 583 G CA 0.624 45.770 45.100 0.078 0.000 0.833 583 G HN 1.500 nan 8.290 nan 0.000 0.498 584 A N -1.313 121.558 122.820 0.084 0.000 2.287 584 A HA 0.481 4.801 4.320 0.000 0.000 0.214 584 A C 1.465 178.764 177.584 -0.474 0.000 1.228 584 A CA 1.405 53.381 52.037 -0.103 0.000 0.939 584 A CB -0.103 18.860 19.000 -0.063 0.000 0.992 584 A HN 0.847 nan 8.150 nan 0.000 0.502 585 H N 1.737 120.664 119.070 -0.238 0.000 2.265 585 H HA -0.174 4.382 4.556 0.000 0.000 0.295 585 H C 1.339 176.539 175.328 -0.213 0.000 1.084 585 H CA 2.403 58.349 56.048 -0.170 0.000 1.261 585 H CB -0.101 29.650 29.762 -0.018 0.000 1.360 585 H HN 0.388 nan 8.280 nan 0.000 0.487 586 D N -0.109 120.107 120.400 -0.307 0.000 2.087 586 D HA -0.190 4.450 4.640 0.000 0.000 0.192 586 D C 2.257 178.436 176.300 -0.201 0.000 0.993 586 D CA 1.756 55.584 54.000 -0.287 0.000 0.828 586 D CB -0.964 39.779 40.800 -0.095 0.000 0.968 586 D HN 0.597 nan 8.370 nan 0.000 0.448 587 F N 0.325 120.205 119.950 -0.118 0.000 2.333 587 F HA 0.030 4.558 4.527 0.000 0.000 0.300 587 F C 1.896 177.618 175.800 -0.129 0.000 1.083 587 F CA 0.495 58.434 58.000 -0.102 0.000 1.395 587 F CB -0.638 38.318 39.000 -0.074 0.000 1.056 587 F HN -0.062 nan 8.300 nan 0.000 0.529 588 I N 0.777 120.852 120.570 -0.825 0.000 2.188 588 I HA -0.150 4.020 4.170 0.000 0.000 0.237 588 I C 1.514 177.402 176.117 -0.381 0.000 1.073 588 I CA 1.063 61.931 61.300 -0.719 0.000 1.359 588 I CB -0.680 36.703 38.000 -1.028 0.000 1.083 588 I HN 0.198 nan 8.210 nan 0.000 0.412 589 S N 0.967 116.468 115.700 -0.332 0.000 4.051 589 S HA 0.110 4.580 4.470 0.000 0.000 0.215 589 S C 0.346 174.870 174.600 -0.127 0.000 1.289 589 S CA 0.015 58.129 58.200 -0.143 0.000 0.907 589 S CB 0.367 63.504 63.200 -0.104 0.000 1.603 589 S HN 0.471 nan 8.310 nan 0.000 0.453 590 E N 0.514 120.664 120.200 -0.082 0.000 2.267 590 E HA 0.221 4.571 4.350 0.000 0.000 0.186 590 E C -0.560 176.034 176.600 -0.011 0.000 0.954 590 E CA -0.005 56.373 56.400 -0.036 0.000 1.414 590 E CB -0.141 29.550 29.700 -0.016 0.000 2.698 590 E HN 0.529 nan 8.360 nan 0.000 0.927 591 L N 1.070 122.282 121.223 -0.018 0.000 2.468 591 L HA 0.466 4.806 4.340 0.000 0.000 0.254 591 L C 1.653 178.523 176.870 -0.000 0.000 1.171 591 L CA -0.082 54.757 54.840 -0.001 0.000 0.809 591 L CB 0.407 42.463 42.059 -0.004 0.000 1.155 591 L HN -0.021 nan 8.230 nan 0.000 0.473 592 R N 0.780 121.284 120.500 0.006 0.000 2.154 592 R HA -0.169 4.171 4.340 0.000 0.000 0.236 592 R C 1.172 177.479 176.300 0.013 0.000 1.121 592 R CA 1.986 58.091 56.100 0.009 0.000 0.915 592 R CB -0.149 30.157 30.300 0.010 0.000 0.856 592 R HN 0.630 nan 8.270 nan 0.000 0.431 593 E N 0.017 120.226 120.200 0.015 0.000 2.437 593 E HA 0.175 4.525 4.350 0.000 0.000 0.189 593 E C 0.995 177.618 176.600 0.038 0.000 1.054 593 E CA 0.601 57.016 56.400 0.026 0.000 0.874 593 E CB 0.070 29.786 29.700 0.026 0.000 1.011 593 E HN 0.566 nan 8.360 nan 0.000 0.474 594 G N 1.570 110.381 108.800 0.019 0.000 2.596 594 G HA2 -0.409 3.551 3.960 0.000 0.000 0.295 594 G HA3 -0.409 3.551 3.960 0.000 0.000 0.295 594 G C 0.749 175.648 174.900 -0.003 0.000 1.240 594 G CA 0.530 45.640 45.100 0.017 0.000 0.985 594 G HN 0.313 nan 8.290 nan 0.000 0.555 595 Y N 1.737 122.030 120.300 -0.011 0.000 2.365 595 Y HA -0.082 4.468 4.550 0.000 0.000 0.287 595 Y C 2.815 178.713 175.900 -0.002 0.000 1.162 595 Y CA 1.964 60.057 58.100 -0.010 0.000 1.260 595 Y CB -0.029 38.428 38.460 -0.004 0.000 0.976 595 Y HN 0.378 nan 8.280 nan 0.000 0.548 596 N N -0.767 118.016 118.700 0.139 0.000 2.336 596 N HA -0.010 4.730 4.740 0.000 0.000 0.189 596 N C 0.038 175.576 175.510 0.047 0.000 1.113 596 N CA 0.312 53.412 53.050 0.082 0.000 0.858 596 N CB -0.094 38.434 38.487 0.068 0.000 0.970 596 N HN 0.111 nan 8.380 nan 0.000 0.471 597 T N 2.697 117.269 114.554 0.030 0.000 2.829 597 T HA 0.056 4.406 4.350 0.000 0.000 0.293 597 T C 0.759 175.469 174.700 0.016 0.000 0.970 597 T CA -0.068 62.040 62.100 0.015 0.000 1.168 597 T CB 0.699 69.566 68.868 -0.002 0.000 0.911 597 T HN -0.026 nan 8.240 nan 0.000 0.535 598 I N 5.053 125.633 120.570 0.017 0.000 2.494 598 I HA 0.003 4.173 4.170 0.000 0.000 0.289 598 I C 1.251 177.378 176.117 0.016 0.000 1.106 598 I CA -0.106 61.204 61.300 0.017 0.000 1.369 598 I CB 0.467 38.476 38.000 0.015 0.000 1.410 598 I HN 0.450 nan 8.210 nan 0.000 0.523 599 V N 6.196 126.120 119.914 0.017 0.000 3.602 599 V HA 0.025 4.145 4.120 0.000 0.000 0.289 599 V C 1.674 177.778 176.094 0.016 0.000 1.265 599 V CA -0.004 62.307 62.300 0.019 0.000 1.202 599 V CB -1.040 30.797 31.823 0.023 0.000 1.012 599 V HN 0.918 nan 8.190 nan 0.000 0.431 600 G N 1.493 110.301 108.800 0.013 0.000 2.178 600 G HA2 -0.054 3.906 3.960 0.000 0.000 0.276 600 G HA3 -0.054 3.906 3.960 0.000 0.000 0.276 600 G C 0.398 175.304 174.900 0.009 0.000 1.038 600 G CA -0.224 44.882 45.100 0.011 0.000 1.177 600 G HN 0.439 nan 8.290 nan 0.000 0.396 601 E N 2.262 122.467 120.200 0.008 0.000 2.522 601 E HA -0.066 4.284 4.350 0.000 0.000 0.268 601 E C 0.971 177.574 176.600 0.004 0.000 1.114 601 E CA 0.800 57.204 56.400 0.006 0.000 1.074 601 E CB -0.082 29.621 29.700 0.005 0.000 1.070 601 E HN 0.857 nan 8.360 nan 0.000 0.448 602 Q N -1.543 118.259 119.800 0.004 0.000 2.237 602 Q HA 0.098 4.438 4.340 0.000 0.000 0.164 602 Q C 1.584 177.586 176.000 0.003 0.000 0.658 602 Q CA 0.415 56.219 55.803 0.003 0.000 0.895 602 Q CB -0.020 28.720 28.738 0.004 0.000 1.175 602 Q HN 0.362 nan 8.270 nan 0.000 0.355 603 G N 0.665 109.468 108.800 0.004 0.000 2.641 603 G HA2 0.330 4.290 3.960 0.000 0.000 0.207 603 G HA3 0.330 4.290 3.960 0.000 0.000 0.207 603 G C 0.492 175.395 174.900 0.005 0.000 1.137 603 G CA 0.535 45.638 45.100 0.004 0.000 0.824 603 G HN 0.273 nan 8.290 nan 0.000 0.547 604 A N 1.398 124.222 122.820 0.008 0.000 3.004 604 A HA 0.603 4.923 4.320 0.000 0.000 0.286 604 A C 0.834 178.425 177.584 0.010 0.000 1.632 604 A CA 0.163 52.207 52.037 0.011 0.000 1.339 604 A CB -0.597 18.412 19.000 0.015 0.000 1.136 604 A HN 0.476 nan 8.150 nan 0.000 0.577 605 G N 1.623 110.425 108.800 0.004 0.000 2.365 605 G HA2 0.491 4.452 3.960 0.000 0.000 0.293 605 G HA3 0.491 4.452 3.960 0.000 0.000 0.293 605 G C -0.082 174.811 174.900 -0.011 0.000 1.128 605 G CA -0.296 44.801 45.100 -0.004 0.000 0.971 605 G HN 0.589 nan 8.290 nan 0.000 0.422 606 L N 1.708 122.921 121.223 -0.015 0.000 2.416 606 L HA 0.558 4.898 4.340 0.000 0.000 0.263 606 L C 1.081 177.903 176.870 -0.079 0.000 1.065 606 L CA -0.942 53.871 54.840 -0.045 0.000 0.798 606 L CB 1.616 43.665 42.059 -0.017 0.000 1.267 606 L HN 0.603 nan 8.230 nan 0.000 0.467 607 S N -0.931 114.682 115.700 -0.145 0.000 2.646 607 S HA 0.304 4.774 4.470 0.000 0.000 0.276 607 S C 0.996 175.525 174.600 -0.118 0.000 1.222 607 S CA -0.217 57.904 58.200 -0.131 0.000 1.014 607 S CB 1.436 64.535 63.200 -0.168 0.000 0.991 607 S HN 0.769 nan 8.310 nan 0.000 0.533 608 G N 1.099 109.850 108.800 -0.082 0.000 2.440 608 G HA2 -0.059 3.901 3.960 0.000 0.000 0.218 608 G HA3 -0.059 3.901 3.960 0.000 0.000 0.218 608 G C 1.335 176.192 174.900 -0.073 0.000 1.154 608 G CA 0.655 45.719 45.100 -0.059 0.000 0.767 608 G HN 1.040 nan 8.290 nan 0.000 0.552 609 G N -0.066 108.673 108.800 -0.101 0.000 2.432 609 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 609 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 609 G C 1.803 176.608 174.900 -0.157 0.000 1.135 609 G CA 1.096 46.130 45.100 -0.110 0.000 0.767 609 G HN 0.520 nan 8.290 nan 0.000 0.550 610 Q N -0.362 119.273 119.800 -0.274 0.000 2.049 610 Q HA 0.057 4.397 4.340 0.000 0.000 0.198 610 Q C 2.848 178.794 176.000 -0.089 0.000 0.971 610 Q CA 0.635 56.170 55.803 -0.446 0.000 0.833 610 Q CB -0.085 28.154 28.738 -0.831 0.000 0.896 610 Q HN 0.360 nan 8.270 nan 0.000 0.434 611 R N 0.256 120.724 120.500 -0.053 0.000 2.096 611 R HA -0.182 4.158 4.340 0.000 0.000 0.235 611 R C 2.262 178.585 176.300 0.038 0.000 1.127 611 R CA 1.278 57.390 56.100 0.019 0.000 0.968 611 R CB -0.148 30.153 30.300 0.002 0.000 0.861 611 R HN 0.154 nan 8.270 nan 0.000 0.440 612 Q N 0.878 120.688 119.800 0.018 0.000 2.124 612 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 612 Q C 1.793 177.839 176.000 0.076 0.000 0.977 612 Q CA 1.637 57.465 55.803 0.041 0.000 0.850 612 Q CB -0.021 28.735 28.738 0.030 0.000 0.901 612 Q HN 0.167 nan 8.270 nan 0.000 0.429 613 R N -0.821 119.733 120.500 0.091 0.000 2.148 613 R HA 0.003 4.343 4.340 0.000 0.000 0.223 613 R C 1.906 178.300 176.300 0.156 0.000 1.088 613 R CA 0.726 56.914 56.100 0.147 0.000 0.985 613 R CB -0.085 30.341 30.300 0.209 0.000 0.880 613 R HN 0.283 nan 8.270 nan 0.000 0.451 614 I N 0.662 121.329 120.570 0.163 0.000 2.226 614 I HA -0.225 3.945 4.170 0.000 0.000 0.245 614 I C 2.406 178.567 176.117 0.075 0.000 1.100 614 I CA 1.346 62.718 61.300 0.120 0.000 1.374 614 I CB -1.279 36.787 38.000 0.111 0.000 1.057 614 I HN 0.144 nan 8.210 nan 0.000 0.413 615 A N 1.159 124.017 122.820 0.064 0.000 1.877 615 A HA -0.169 4.151 4.320 0.000 0.000 0.216 615 A C 2.343 179.941 177.584 0.024 0.000 1.186 615 A CA 1.334 53.392 52.037 0.035 0.000 0.620 615 A CB -0.840 18.176 19.000 0.027 0.000 0.822 615 A HN 0.371 nan 8.150 nan 0.000 0.443 616 I N -0.117 120.485 120.570 0.054 0.000 2.315 616 I HA -0.350 3.820 4.170 0.000 0.000 0.251 616 I C 2.889 179.029 176.117 0.037 0.000 1.125 616 I CA 1.040 62.372 61.300 0.053 0.000 1.392 616 I CB -0.421 37.675 38.000 0.159 0.000 1.065 616 I HN 0.411 nan 8.210 nan 0.000 0.424 617 A N 0.895 123.746 122.820 0.051 0.000 1.855 617 A HA -0.202 4.118 4.320 0.000 0.000 0.215 617 A C 2.408 180.009 177.584 0.029 0.000 1.191 617 A CA 1.392 53.456 52.037 0.045 0.000 0.613 617 A CB -0.590 18.443 19.000 0.055 0.000 0.829 617 A HN 0.265 nan 8.150 nan 0.000 0.442 618 R N -0.597 119.916 120.500 0.022 0.000 2.113 618 R HA -0.214 4.126 4.340 0.000 0.000 0.244 618 R C 2.445 178.739 176.300 -0.011 0.000 1.142 618 R CA 1.549 57.655 56.100 0.009 0.000 0.953 618 R CB -0.516 29.787 30.300 0.005 0.000 0.860 618 R HN 0.539 nan 8.270 nan 0.000 0.438 619 A N 0.683 123.482 122.820 -0.034 0.000 1.933 619 A HA -0.112 4.208 4.320 0.000 0.000 0.218 619 A C 2.027 179.584 177.584 -0.044 0.000 1.175 619 A CA 1.164 53.162 52.037 -0.066 0.000 0.628 619 A CB -0.383 18.537 19.000 -0.134 0.000 0.814 619 A HN 0.232 nan 8.150 nan 0.000 0.444 620 L N -0.442 120.773 121.223 -0.015 0.000 2.554 620 L HA -0.030 4.310 4.340 0.000 0.000 0.226 620 L C 2.171 179.063 176.870 0.037 0.000 1.137 620 L CA -0.095 54.754 54.840 0.015 0.000 0.863 620 L CB -0.251 41.829 42.059 0.036 0.000 0.985 620 L HN 0.206 nan 8.230 nan 0.000 0.451 621 V N 0.508 120.437 119.914 0.026 0.000 2.231 621 V HA -0.296 3.824 4.120 0.000 0.000 0.248 621 V C 1.124 177.232 176.094 0.023 0.000 1.054 621 V CA 1.703 64.022 62.300 0.032 0.000 1.015 621 V CB -0.533 31.301 31.823 0.018 0.000 0.638 621 V HN 0.582 nan 8.190 nan 0.000 0.444 622 N N 0.426 119.126 118.700 0.000 0.000 2.294 622 N HA 0.067 4.807 4.740 0.000 0.000 0.248 622 N C 0.185 175.693 175.510 -0.004 0.000 1.300 622 N CA 0.011 53.052 53.050 -0.014 0.000 0.925 622 N CB -0.004 38.462 38.487 -0.034 0.000 1.188 622 N HN 0.297 nan 8.380 nan 0.000 0.512 623 N N 0.357 119.048 118.700 -0.016 0.000 3.012 623 N HA 0.256 4.996 4.740 0.000 0.000 0.270 623 N C -2.683 172.811 175.510 -0.026 0.000 1.469 623 N CA -1.478 51.571 53.050 -0.002 0.000 0.928 623 N CB 0.298 38.784 38.487 -0.002 0.000 1.219 623 N HN 0.316 nan 8.380 nan 0.000 0.492 624 P HA 0.004 nan 4.420 nan 0.000 0.261 624 P C 0.437 177.706 177.300 -0.052 0.000 1.183 624 P CA -0.072 62.987 63.100 -0.067 0.000 0.761 624 P CB 0.710 32.364 31.700 -0.075 0.000 0.785 625 K N 2.144 122.501 120.400 -0.072 0.000 2.400 625 K HA 0.189 4.509 4.320 0.000 0.000 0.194 625 K C 0.665 177.238 176.600 -0.044 0.000 1.033 625 K CA 0.535 56.793 56.287 -0.048 0.000 1.021 625 K CB 0.201 32.669 32.500 -0.053 0.000 0.808 625 K HN 0.501 nan 8.250 nan 0.000 0.505 626 I N 1.168 121.697 120.570 -0.067 0.000 2.499 626 I HA 0.283 4.453 4.170 0.000 0.000 0.288 626 I C -0.867 175.211 176.117 -0.065 0.000 1.048 626 I CA -0.635 60.633 61.300 -0.055 0.000 1.062 626 I CB 2.178 40.134 38.000 -0.072 0.000 1.238 626 I HN -0.234 nan 8.210 nan 0.000 0.426 627 L N 7.016 128.218 121.223 -0.035 0.000 2.385 627 L HA 0.624 4.964 4.340 0.000 0.000 0.273 627 L C -1.057 175.785 176.870 -0.048 0.000 0.990 627 L CA -0.645 54.153 54.840 -0.071 0.000 0.821 627 L CB 2.288 44.338 42.059 -0.016 0.000 1.279 627 L HN 0.518 nan 8.230 nan 0.000 0.412 628 I N 3.534 124.013 120.570 -0.152 0.000 2.418 628 I HA 0.303 4.473 4.170 0.000 0.000 0.287 628 I C -1.114 174.891 176.117 -0.186 0.000 1.008 628 I CA -0.358 60.894 61.300 -0.080 0.000 1.104 628 I CB 1.736 39.693 38.000 -0.073 0.000 1.264 628 I HN 0.365 nan 8.210 nan 0.000 0.438 629 F N 4.248 124.194 119.950 -0.008 0.000 2.332 629 F HA 0.259 4.786 4.527 0.000 0.000 0.368 629 F C 0.340 176.143 175.800 0.006 0.000 1.110 629 F CA -0.507 57.492 58.000 -0.002 0.000 1.087 629 F CB 0.823 39.824 39.000 0.001 0.000 1.235 629 F HN 0.352 nan 8.300 nan 0.000 0.470 630 D N 4.949 125.418 120.400 0.115 0.000 2.485 630 D HA 0.123 4.763 4.640 0.000 0.000 0.229 630 D C 0.139 176.497 176.300 0.096 0.000 1.101 630 D CA 0.085 54.138 54.000 0.088 0.000 0.906 630 D CB 0.259 41.080 40.800 0.035 0.000 1.019 630 D HN 0.533 nan 8.370 nan 0.000 0.516 631 E N 1.454 121.723 120.200 0.115 0.000 2.586 631 E HA -0.268 4.082 4.350 0.000 0.000 0.259 631 E C 0.930 177.589 176.600 0.100 0.000 1.107 631 E CA 0.754 57.215 56.400 0.102 0.000 0.754 631 E CB -1.821 27.930 29.700 0.085 0.000 1.335 631 E HN 0.578 nan 8.360 nan 0.000 0.411 632 A N 0.324 123.232 122.820 0.147 0.000 1.978 632 A HA -0.159 4.161 4.320 0.000 0.000 0.220 632 A C 2.113 179.765 177.584 0.113 0.000 1.170 632 A CA 2.233 54.369 52.037 0.166 0.000 0.636 632 A CB -0.297 18.924 19.000 0.367 0.000 0.810 632 A HN 0.461 nan 8.150 nan 0.000 0.448 633 T N -5.156 109.447 114.554 0.083 0.000 3.145 633 T HA 0.260 4.610 4.350 0.000 0.000 0.281 633 T C 1.227 175.944 174.700 0.029 0.000 1.003 633 T CA 0.653 62.777 62.100 0.040 0.000 0.901 633 T CB 0.240 69.114 68.868 0.009 0.000 1.112 633 T HN 0.126 nan 8.240 nan 0.000 0.535 634 S N 1.770 117.492 115.700 0.037 0.000 2.419 634 S HA 0.104 4.574 4.470 0.000 0.000 0.233 634 S C 2.136 176.730 174.600 -0.010 0.000 1.016 634 S CA 0.978 59.189 58.200 0.019 0.000 0.974 634 S CB -0.368 62.845 63.200 0.022 0.000 0.786 634 S HN 0.802 nan 8.310 nan 0.000 0.492 635 A N 0.472 123.290 122.820 -0.004 0.000 2.278 635 A HA 0.409 4.729 4.320 0.000 0.000 0.212 635 A C 0.508 178.085 177.584 -0.012 0.000 1.213 635 A CA 0.004 52.033 52.037 -0.014 0.000 0.840 635 A CB -0.173 18.822 19.000 -0.009 0.000 0.866 635 A HN 0.369 nan 8.150 nan 0.000 0.489 636 L N 0.304 121.523 121.223 -0.007 0.000 2.334 636 L HA 0.423 4.764 4.340 0.000 0.000 0.270 636 L C -0.291 176.580 176.870 0.002 0.000 1.018 636 L CA -1.199 53.635 54.840 -0.011 0.000 0.811 636 L CB 1.451 43.498 42.059 -0.019 0.000 1.271 636 L HN 0.372 nan 8.230 nan 0.000 0.443 637 D N -1.161 119.242 120.400 0.005 0.000 2.383 637 D HA 0.007 4.647 4.640 0.000 0.000 0.248 637 D C 0.838 177.175 176.300 0.062 0.000 1.170 637 D CA -0.408 53.614 54.000 0.037 0.000 0.977 637 D CB 0.604 41.424 40.800 0.032 0.000 1.120 637 D HN 0.485 nan 8.370 nan 0.000 0.481 638 Y N 0.344 120.638 120.300 -0.010 0.000 2.069 638 Y HA -0.312 4.238 4.550 0.000 0.000 0.278 638 Y C 1.898 177.813 175.900 0.025 0.000 1.175 638 Y CA 2.404 60.504 58.100 -0.000 0.000 1.134 638 Y CB -0.340 38.104 38.460 -0.026 0.000 0.965 638 Y HN 0.492 nan 8.280 nan 0.000 0.498 639 E N -0.108 120.081 120.200 -0.019 0.000 2.021 639 E HA -0.213 4.137 4.350 0.000 0.000 0.200 639 E C 2.501 179.044 176.600 -0.094 0.000 1.015 639 E CA 1.950 58.302 56.400 -0.081 0.000 0.824 639 E CB -0.743 28.961 29.700 0.006 0.000 0.762 639 E HN 0.384 nan 8.360 nan 0.000 0.454 640 S N 0.300 115.961 115.700 -0.065 0.000 2.359 640 S HA -0.280 4.190 4.470 0.000 0.000 0.222 640 S C 1.982 176.527 174.600 -0.092 0.000 1.038 640 S CA 1.595 59.751 58.200 -0.074 0.000 1.051 640 S CB -0.405 62.759 63.200 -0.060 0.000 0.944 640 S HN 0.328 nan 8.310 nan 0.000 0.433 641 E N -0.112 120.030 120.200 -0.096 0.000 2.085 641 E HA -0.286 4.065 4.350 0.000 0.000 0.194 641 E C 1.998 178.501 176.600 -0.160 0.000 0.994 641 E CA 1.404 57.740 56.400 -0.107 0.000 0.801 641 E CB -0.149 29.505 29.700 -0.077 0.000 0.743 641 E HN 0.609 nan 8.360 nan 0.000 0.453 642 H N 0.023 118.878 119.070 -0.359 0.000 2.289 642 H HA -0.139 4.417 4.556 0.000 0.000 0.296 642 H C 2.005 177.207 175.328 -0.211 0.000 1.091 642 H CA 2.147 57.965 56.048 -0.385 0.000 1.274 642 H CB -0.417 28.993 29.762 -0.587 0.000 1.364 642 H HN 0.020 nan 8.280 nan 0.000 0.490 643 V N 0.727 120.532 119.914 -0.183 0.000 2.278 643 V HA -0.325 3.795 4.120 0.000 0.000 0.251 643 V C 2.643 178.630 176.094 -0.178 0.000 1.062 643 V CA 2.247 64.449 62.300 -0.165 0.000 1.038 643 V CB -0.610 31.162 31.823 -0.086 0.000 0.646 643 V HN 0.468 nan 8.190 nan 0.000 0.447 644 I N -1.199 119.280 120.570 -0.150 0.000 2.252 644 I HA -0.226 3.944 4.170 0.000 0.000 0.245 644 I C 2.426 178.438 176.117 -0.175 0.000 1.102 644 I CA 1.176 62.403 61.300 -0.123 0.000 1.385 644 I CB -0.377 37.570 38.000 -0.089 0.000 1.064 644 I HN 0.273 nan 8.210 nan 0.000 0.414 645 M N 0.360 119.823 119.600 -0.228 0.000 2.358 645 M HA -0.131 4.349 4.480 0.000 0.000 0.264 645 M C 2.182 178.348 176.300 -0.224 0.000 1.064 645 M CA 1.443 56.606 55.300 -0.227 0.000 1.093 645 M CB -1.197 31.282 32.600 -0.203 0.000 1.401 645 M HN 0.180 nan 8.290 nan 0.000 0.440 646 R N -0.380 119.948 120.500 -0.286 0.000 2.148 646 R HA -0.078 4.263 4.340 0.000 0.000 0.227 646 R C 1.542 177.775 176.300 -0.111 0.000 1.103 646 R CA 1.330 57.295 56.100 -0.224 0.000 0.983 646 R CB -0.385 29.762 30.300 -0.255 0.000 0.874 646 R HN 0.599 nan 8.270 nan 0.000 0.451 647 N N -0.267 118.376 118.700 -0.094 0.000 2.415 647 N HA 0.020 4.760 4.740 0.000 0.000 0.176 647 N C 1.449 176.946 175.510 -0.021 0.000 1.042 647 N CA 0.036 53.062 53.050 -0.040 0.000 0.902 647 N CB 0.146 38.618 38.487 -0.025 0.000 0.986 647 N HN -0.002 nan 8.380 nan 0.000 0.447 648 M N 0.948 120.504 119.600 -0.073 0.000 2.252 648 M HA -0.238 4.242 4.480 0.000 0.000 0.257 648 M C 1.965 178.251 176.300 -0.023 0.000 1.077 648 M CA 1.520 56.763 55.300 -0.096 0.000 1.066 648 M CB -1.188 31.302 32.600 -0.184 0.000 1.380 648 M HN 0.358 nan 8.290 nan 0.000 0.412 649 H N 1.523 120.554 119.070 -0.066 0.000 2.270 649 H HA -0.146 4.410 4.556 0.000 0.000 0.299 649 H C 1.922 177.238 175.328 -0.021 0.000 1.077 649 H CA 2.273 58.297 56.048 -0.039 0.000 1.294 649 H CB -0.041 29.700 29.762 -0.036 0.000 1.371 649 H HN 0.514 nan 8.280 nan 0.000 0.491 650 K N 0.269 120.804 120.400 0.226 0.000 2.148 650 K HA -0.040 4.280 4.320 0.000 0.000 0.204 650 K C 2.333 178.975 176.600 0.071 0.000 1.050 650 K CA 1.644 58.020 56.287 0.148 0.000 0.942 650 K CB -0.279 32.263 32.500 0.070 0.000 0.724 650 K HN 0.272 nan 8.250 nan 0.000 0.446 651 I N 1.229 121.831 120.570 0.053 0.000 2.493 651 I HA -0.224 3.946 4.170 0.000 0.000 0.254 651 I C 1.814 177.972 176.117 0.067 0.000 1.160 651 I CA 0.572 61.912 61.300 0.066 0.000 1.445 651 I CB -0.254 37.807 38.000 0.102 0.000 1.086 651 I HN 0.338 nan 8.210 nan 0.000 0.433 652 C N 0.274 119.587 119.300 0.023 0.000 2.563 652 C HA 0.039 4.499 4.460 0.000 0.000 0.268 652 C C 1.451 176.430 174.990 -0.017 0.000 1.365 652 C CA -0.498 58.519 59.018 -0.003 0.000 1.754 652 C CB -0.956 26.744 27.740 -0.067 0.000 1.932 652 C HN 0.232 nan 8.230 nan 0.000 0.536 653 K N 1.373 121.769 120.400 -0.006 0.000 2.473 653 K HA 0.270 4.590 4.320 0.000 0.000 0.277 653 K C 1.140 177.753 176.600 0.022 0.000 1.052 653 K CA 0.952 57.245 56.287 0.011 0.000 1.114 653 K CB -0.567 31.967 32.500 0.057 0.000 0.869 653 K HN 0.540 nan 8.250 nan 0.000 0.481 654 G N 3.619 112.426 108.800 0.012 0.000 2.203 654 G HA2 -0.330 3.630 3.960 0.000 0.000 0.263 654 G HA3 -0.330 3.630 3.960 0.000 0.000 0.263 654 G C -0.282 174.625 174.900 0.013 0.000 1.012 654 G CA 0.851 45.960 45.100 0.016 0.000 0.749 654 G HN 0.647 nan 8.290 nan 0.000 0.512 655 R N -1.174 119.331 120.500 0.009 0.000 2.867 655 R HA 0.651 4.991 4.340 0.000 0.000 0.268 655 R C -0.776 175.530 176.300 0.009 0.000 1.014 655 R CA -0.747 55.360 56.100 0.011 0.000 0.946 655 R CB 1.304 31.617 30.300 0.022 0.000 1.208 655 R HN 0.089 nan 8.270 nan 0.000 0.477 656 T N 1.542 116.102 114.554 0.010 0.000 2.744 656 T HA 0.389 4.739 4.350 0.000 0.000 0.291 656 T C -0.550 174.167 174.700 0.028 0.000 0.957 656 T CA -0.441 61.668 62.100 0.015 0.000 1.002 656 T CB 1.031 69.908 68.868 0.014 0.000 0.919 656 T HN 0.131 nan 8.240 nan 0.000 0.468 657 V N 5.132 125.070 119.914 0.040 0.000 2.588 657 V HA 0.527 4.647 4.120 0.000 0.000 0.304 657 V C -0.292 175.848 176.094 0.078 0.000 1.042 657 V CA -0.885 61.461 62.300 0.076 0.000 0.877 657 V CB 1.886 33.773 31.823 0.106 0.000 0.996 657 V HN 0.799 nan 8.190 nan 0.000 0.425 658 I N 5.464 126.095 120.570 0.100 0.000 2.362 658 I HA 0.506 4.676 4.170 0.000 0.000 0.289 658 I C -0.706 175.495 176.117 0.139 0.000 0.994 658 I CA -0.339 61.015 61.300 0.090 0.000 1.158 658 I CB 1.627 39.669 38.000 0.070 0.000 1.315 658 I HN 0.441 nan 8.210 nan 0.000 0.451 659 I N 7.596 128.229 120.570 0.106 0.000 2.390 659 I HA 0.399 4.569 4.170 0.000 0.000 0.283 659 I C -0.397 175.772 176.117 0.087 0.000 1.016 659 I CA -0.379 60.992 61.300 0.118 0.000 1.151 659 I CB 1.240 39.267 38.000 0.044 0.000 1.293 659 I HN 0.382 nan 8.210 nan 0.000 0.458 660 I N 6.047 126.678 120.570 0.102 0.000 2.307 660 I HA 0.646 4.816 4.170 0.000 0.000 0.289 660 I C 0.273 176.447 176.117 0.095 0.000 1.021 660 I CA -0.069 61.280 61.300 0.081 0.000 1.224 660 I CB 1.245 39.287 38.000 0.071 0.000 1.376 660 I HN 0.647 nan 8.210 nan 0.000 0.470 661 A N 4.905 127.779 122.820 0.089 0.000 2.556 661 A HA 0.395 4.715 4.320 0.000 0.000 0.294 661 A C 0.131 177.784 177.584 0.116 0.000 1.091 661 A CA -0.537 51.565 52.037 0.107 0.000 0.704 661 A CB 1.312 20.367 19.000 0.091 0.000 1.300 661 A HN 0.760 nan 8.150 nan 0.000 0.406 662 H N 0.570 119.666 119.070 0.044 0.000 2.355 662 H HA 0.150 4.706 4.556 0.000 0.000 0.303 662 H C 0.583 175.926 175.328 0.024 0.000 1.061 662 H CA 1.093 57.161 56.048 0.033 0.000 1.368 662 H CB 0.217 29.995 29.762 0.026 0.000 1.412 662 H HN 0.584 nan 8.280 nan 0.000 0.523 663 R N 1.806 122.424 120.500 0.197 0.000 2.291 663 R HA 0.055 4.395 4.340 0.000 0.000 0.333 663 R C 1.629 177.976 176.300 0.079 0.000 1.082 663 R CA -0.209 55.968 56.100 0.127 0.000 0.948 663 R CB 0.217 30.597 30.300 0.133 0.000 1.009 663 R HN 0.325 nan 8.270 nan 0.000 0.460 664 L N 2.107 123.359 121.223 0.048 0.000 2.129 664 L HA -0.250 4.090 4.340 0.000 0.000 0.212 664 L C 2.197 179.171 176.870 0.173 0.000 1.087 664 L CA 1.766 56.677 54.840 0.118 0.000 0.757 664 L CB -0.753 41.360 42.059 0.090 0.000 0.896 664 L HN 0.723 nan 8.230 nan 0.000 0.434 665 S N -1.326 114.464 115.700 0.150 0.000 2.383 665 S HA -0.199 4.272 4.470 0.000 0.000 0.229 665 S C 1.888 176.539 174.600 0.085 0.000 1.030 665 S CA 1.754 60.038 58.200 0.139 0.000 1.002 665 S CB -0.866 62.412 63.200 0.130 0.000 0.829 665 S HN 0.368 nan 8.310 nan 0.000 0.467 666 T N 1.235 115.836 114.554 0.078 0.000 2.803 666 T HA 0.003 4.353 4.350 0.000 0.000 0.269 666 T C 1.498 176.205 174.700 0.013 0.000 1.052 666 T CA 1.344 63.466 62.100 0.036 0.000 1.136 666 T CB -0.366 68.524 68.868 0.036 0.000 0.864 666 T HN 0.302 nan 8.240 nan 0.000 0.467 667 V N 0.966 120.907 119.914 0.045 0.000 3.542 667 V HA 0.210 4.330 4.120 0.000 0.000 0.296 667 V C 2.050 178.159 176.094 0.024 0.000 1.364 667 V CA 0.043 62.366 62.300 0.038 0.000 1.118 667 V CB -0.237 31.633 31.823 0.079 0.000 0.972 667 V HN 0.340 nan 8.190 nan 0.000 0.430 668 K N 1.270 121.656 120.400 -0.022 0.000 2.107 668 K HA -0.245 4.075 4.320 0.000 0.000 0.211 668 K C 0.981 177.504 176.600 -0.129 0.000 1.049 668 K CA 2.502 58.677 56.287 -0.187 0.000 0.927 668 K CB -0.059 32.292 32.500 -0.248 0.000 0.714 668 K HN 0.624 nan 8.250 nan 0.000 0.452 669 N N -0.116 118.547 118.700 -0.063 0.000 2.251 669 N HA 0.154 4.894 4.740 0.000 0.000 0.217 669 N C -0.578 174.918 175.510 -0.024 0.000 1.124 669 N CA -0.137 52.893 53.050 -0.033 0.000 0.843 669 N CB 1.043 39.516 38.487 -0.022 0.000 1.024 669 N HN 0.199 nan 8.380 nan 0.000 0.501 670 A N 0.397 123.205 122.820 -0.020 0.000 2.466 670 A HA 0.035 4.355 4.320 0.000 0.000 0.238 670 A C 0.810 178.382 177.584 -0.019 0.000 1.074 670 A CA -0.099 51.926 52.037 -0.020 0.000 0.774 670 A CB 0.336 19.331 19.000 -0.009 0.000 1.015 670 A HN 0.176 nan 8.150 nan 0.000 0.498 671 D N -0.104 120.283 120.400 -0.022 0.000 2.309 671 D HA -0.025 4.615 4.640 0.000 0.000 0.212 671 D C 0.809 177.095 176.300 -0.024 0.000 0.968 671 D CA 1.429 55.416 54.000 -0.021 0.000 0.882 671 D CB 0.045 40.833 40.800 -0.020 0.000 0.918 671 D HN 0.591 nan 8.370 nan 0.000 0.503 672 R N -0.197 120.287 120.500 -0.026 0.000 2.907 672 R HA 0.241 4.581 4.340 0.000 0.000 0.246 672 R C -2.076 174.199 176.300 -0.041 0.000 1.082 672 R CA -0.469 55.607 56.100 -0.040 0.000 1.003 672 R CB 0.315 30.595 30.300 -0.033 0.000 1.261 672 R HN -0.152 nan 8.270 nan 0.000 0.474 673 I N 4.443 124.970 120.570 -0.072 0.000 2.441 673 I HA 0.383 4.553 4.170 0.000 0.000 0.295 673 I C -0.463 175.617 176.117 -0.061 0.000 0.994 673 I CA -1.252 60.012 61.300 -0.061 0.000 1.144 673 I CB 1.851 39.786 38.000 -0.107 0.000 1.314 673 I HN 0.432 nan 8.210 nan 0.000 0.445 674 I N 6.755 127.310 120.570 -0.024 0.000 2.339 674 I HA 0.241 4.412 4.170 0.000 0.000 0.290 674 I C -0.149 175.974 176.117 0.009 0.000 0.994 674 I CA -0.534 60.751 61.300 -0.024 0.000 1.191 674 I CB 1.654 39.631 38.000 -0.038 0.000 1.343 674 I HN 0.117 nan 8.210 nan 0.000 0.458 675 V N 7.370 127.296 119.914 0.019 0.000 2.333 675 V HA 0.441 4.561 4.120 0.000 0.000 0.274 675 V C 0.323 176.437 176.094 0.033 0.000 1.028 675 V CA -0.506 61.831 62.300 0.061 0.000 0.851 675 V CB 0.720 32.605 31.823 0.103 0.000 1.000 675 V HN 0.609 nan 8.190 nan 0.000 0.456 676 M N 4.143 123.759 119.600 0.027 0.000 2.423 676 M HA 0.684 5.164 4.480 0.000 0.000 0.335 676 M C -0.438 175.878 176.300 0.026 0.000 1.177 676 M CA -0.415 54.892 55.300 0.012 0.000 1.038 676 M CB 1.918 34.514 32.600 -0.007 0.000 1.641 676 M HN 0.734 nan 8.290 nan 0.000 0.455 677 E N 1.489 121.702 120.200 0.021 0.000 2.343 677 E HA 0.272 4.622 4.350 0.000 0.000 0.288 677 E C -1.280 175.333 176.600 0.021 0.000 0.907 677 E CA -0.566 55.851 56.400 0.028 0.000 0.792 677 E CB 1.065 30.787 29.700 0.037 0.000 1.275 677 E HN 0.431 nan 8.360 nan 0.000 0.402 678 K N 3.598 124.012 120.400 0.023 0.000 3.150 678 K HA -0.165 4.155 4.320 0.000 0.000 0.267 678 K C 0.688 177.294 176.600 0.010 0.000 1.028 678 K CA 1.452 57.750 56.287 0.017 0.000 0.753 678 K CB -1.799 30.710 32.500 0.015 0.000 1.288 678 K HN 1.284 nan 8.250 nan 0.000 0.473 679 G N -0.936 107.869 108.800 0.009 0.000 2.175 679 G HA2 -0.376 3.584 3.960 0.000 0.000 0.265 679 G HA3 -0.376 3.584 3.960 0.000 0.000 0.265 679 G C -0.017 174.882 174.900 -0.002 0.000 0.979 679 G CA 1.036 46.137 45.100 0.002 0.000 0.663 679 G HN 0.393 nan 8.290 nan 0.000 0.533 680 K N -0.549 119.850 120.400 -0.001 0.000 2.385 680 K HA 0.606 4.926 4.320 0.000 0.000 0.248 680 K C -0.105 176.490 176.600 -0.008 0.000 0.955 680 K CA -1.099 55.185 56.287 -0.005 0.000 0.816 680 K CB 2.066 34.567 32.500 0.001 0.000 1.250 680 K HN 0.105 nan 8.250 nan 0.000 0.434 681 I N 3.008 123.568 120.570 -0.016 0.000 2.337 681 I HA -0.015 4.155 4.170 0.000 0.000 0.291 681 I C 1.360 177.473 176.117 -0.005 0.000 1.046 681 I CA -0.162 61.127 61.300 -0.017 0.000 1.324 681 I CB 0.852 38.834 38.000 -0.031 0.000 1.409 681 I HN 0.490 nan 8.210 nan 0.000 0.494 682 V N 1.953 121.869 119.914 0.004 0.000 3.379 682 V HA 0.351 4.471 4.120 0.000 0.000 0.249 682 V C 0.513 176.612 176.094 0.009 0.000 1.184 682 V CA 0.414 62.720 62.300 0.010 0.000 1.106 682 V CB -0.157 31.678 31.823 0.021 0.000 0.826 682 V HN 0.732 nan 8.190 nan 0.000 0.465 683 E N 1.085 121.289 120.200 0.008 0.000 2.390 683 E HA 0.679 5.029 4.350 0.000 0.000 0.277 683 E C -1.654 174.930 176.600 -0.028 0.000 0.939 683 E CA -0.712 55.685 56.400 -0.005 0.000 0.769 683 E CB 2.105 31.814 29.700 0.016 0.000 1.251 683 E HN 0.604 nan 8.360 nan 0.000 0.450 684 Q N 0.310 120.077 119.800 -0.054 0.000 2.468 684 Q HA 0.708 5.048 4.340 0.000 0.000 0.263 684 Q C -0.796 175.146 176.000 -0.096 0.000 0.979 684 Q CA -1.093 54.665 55.803 -0.075 0.000 0.932 684 Q CB 2.225 30.933 28.738 -0.050 0.000 1.462 684 Q HN 0.733 nan 8.270 nan 0.000 0.403 685 G N 1.314 110.035 108.800 -0.132 0.000 2.321 685 G HA2 0.237 4.198 3.960 0.000 0.000 0.296 685 G HA3 0.237 4.198 3.960 0.000 0.000 0.296 685 G C -1.576 173.230 174.900 -0.156 0.000 1.287 685 G CA -1.035 43.988 45.100 -0.129 0.000 0.846 685 G HN 0.339 nan 8.290 nan 0.000 0.508 686 K N -0.415 119.909 120.400 -0.126 0.000 2.202 686 K HA 0.196 4.517 4.320 0.000 0.000 0.264 686 K C 1.228 177.732 176.600 -0.160 0.000 1.010 686 K CA -0.326 55.902 56.287 -0.099 0.000 0.940 686 K CB 1.293 33.760 32.500 -0.055 0.000 0.983 686 K HN 0.758 nan 8.250 nan 0.000 0.475 687 H N 2.709 121.656 119.070 -0.206 0.000 2.325 687 H HA -0.192 4.364 4.556 0.000 0.000 0.293 687 H C 1.282 176.494 175.328 -0.194 0.000 1.106 687 H CA 2.415 58.322 56.048 -0.235 0.000 1.247 687 H CB 0.368 30.079 29.762 -0.085 0.000 1.359 687 H HN 0.513 nan 8.280 nan 0.000 0.488 688 K N -0.169 120.111 120.400 -0.199 0.000 2.097 688 K HA -0.114 4.207 4.320 0.000 0.000 0.205 688 K C 2.304 178.791 176.600 -0.188 0.000 1.050 688 K CA 1.501 57.662 56.287 -0.210 0.000 0.938 688 K CB 0.022 32.484 32.500 -0.064 0.000 0.718 688 K HN 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174.600 -0.027 0.000 0.986 692 S CA -0.133 58.035 58.200 -0.054 0.000 0.929 692 S CB -0.479 62.688 63.200 -0.056 0.000 0.769 692 S HN 0.545 nan 8.310 nan 0.000 0.529 693 E N 2.453 122.642 120.200 -0.019 0.000 2.035 693 E HA 0.226 4.577 4.350 0.000 0.000 0.271 693 E C -2.211 174.403 176.600 0.023 0.000 0.953 693 E CA -2.400 54.001 56.400 0.000 0.000 0.777 693 E CB 1.182 30.881 29.700 -0.001 0.000 1.104 693 E HN 0.263 nan 8.360 nan 0.000 0.408 694 P HA -0.243 nan 4.420 nan 0.000 0.218 694 P C 1.189 178.519 177.300 0.050 0.000 1.148 694 P CA 1.184 64.307 63.100 0.039 0.000 0.822 694 P CB 0.255 31.972 31.700 0.028 0.000 0.784 695 E N 0.481 120.703 120.200 0.036 0.000 2.489 695 E HA -0.012 4.338 4.350 0.000 0.000 0.193 695 E C 0.324 176.952 176.600 0.046 0.000 1.057 695 E CA 0.113 56.532 56.400 0.032 0.000 0.866 695 E CB -0.929 28.779 29.700 0.013 0.000 0.916 695 E HN 0.231 nan 8.360 nan 0.000 0.500 696 S N 0.656 116.395 115.700 0.065 0.000 2.579 696 S HA 0.047 4.517 4.470 0.000 0.000 0.275 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0.000 0.978 703 Q CA 1.882 57.597 55.803 -0.145 0.000 0.844 703 Q CB -0.344 28.371 28.738 -0.038 0.000 0.898 703 Q HN 0.498 nan 8.270 nan 0.000 0.426 704 L N 0.608 121.649 121.223 -0.304 0.000 2.079 704 L HA -0.234 4.106 4.340 0.000 0.000 0.210 704 L C 1.437 178.176 176.870 -0.218 0.000 1.081 704 L CA 1.224 55.895 54.840 -0.282 0.000 0.752 704 L CB -0.238 41.585 42.059 -0.393 0.000 0.896 704 L HN 0.336 nan 8.230 nan 0.000 0.433 705 Q N -0.896 118.749 119.800 -0.257 0.000 2.247 705 Q HA 0.038 4.378 4.340 0.000 0.000 0.234 705 Q C 0.828 176.678 176.000 -0.250 0.000 0.899 705 Q CA 0.506 56.181 55.803 -0.213 0.000 0.951 705 Q CB 0.236 28.853 28.738 -0.201 0.000 1.057 705 Q HN 0.510 nan 8.270 nan 0.000 0.444 706 S N -3.085 112.474 115.700 -0.234 0.000 2.631 706 S HA 0.046 4.516 4.470 0.000 0.000 0.248 706 S C 0.153 174.666 174.600 -0.145 0.000 0.949 706 S CA -0.533 57.538 58.200 -0.215 0.000 1.470 706 S CB 0.340 63.357 63.200 -0.305 0.000 1.248 706 S HN 0.121 nan 8.310 nan 0.000 0.662 707 D 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