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 1xef_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 VIIIAARLST 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 0.000 176.314 176.300 0.024 0.000 2.045 467 D CA 0.000 54.010 54.000 0.016 0.000 0.868 467 D CB 0.000 40.813 40.800 0.021 0.000 0.688 468 I N 1.348 121.939 120.570 0.035 0.000 2.447 468 I HA 0.461 4.640 4.170 0.016 0.000 0.287 468 I C -0.920 175.231 176.117 0.057 0.000 1.023 468 I CA -0.283 61.038 61.300 0.034 0.000 1.083 468 I CB 2.307 40.349 38.000 0.069 0.000 1.245 468 I HN -0.235 nan 8.210 nan 0.000 0.434 469 T N 5.646 120.190 114.554 -0.016 0.000 2.848 469 T HA 0.549 4.908 4.350 0.016 0.000 0.285 469 T C -0.730 173.917 174.700 -0.089 0.000 0.995 469 T CA -0.442 61.672 62.100 0.024 0.000 0.970 469 T CB 1.024 69.895 68.868 0.006 0.000 0.976 469 T HN 0.108 nan 8.240 nan 0.000 0.441 470 F N 2.370 122.326 119.950 0.009 0.000 2.411 470 F HA 0.544 5.081 4.527 0.017 0.000 0.352 470 F C 0.849 176.656 175.800 0.012 0.000 1.123 470 F CA -0.867 57.139 58.000 0.010 0.000 1.044 470 F CB 1.279 40.284 39.000 0.008 0.000 1.135 470 F HN 0.125 nan 8.300 nan 0.000 0.461 471 R N 3.540 124.118 120.500 0.129 0.000 2.409 471 R HA 0.253 4.602 4.340 0.016 0.000 0.313 471 R C -0.408 175.944 176.300 0.087 0.000 0.953 471 R CA -0.467 55.686 56.100 0.089 0.000 0.849 471 R CB 0.625 30.951 30.300 0.043 0.000 1.171 471 R HN 0.750 nan 8.270 nan 0.000 0.458 472 N N 3.080 121.832 118.700 0.086 0.000 2.716 472 N HA -0.211 4.539 4.740 0.016 0.000 0.250 472 N C -0.399 175.165 175.510 0.089 0.000 1.033 472 N CA 0.842 53.936 53.050 0.073 0.000 0.727 472 N CB -0.603 37.915 38.487 0.051 0.000 0.950 472 N HN 0.533 nan 8.380 nan 0.000 0.541 473 I N 0.620 121.267 120.570 0.127 0.000 2.517 473 I HA 0.058 4.237 4.170 0.016 0.000 0.285 473 I C 1.131 177.326 176.117 0.130 0.000 1.106 473 I CA 0.356 61.748 61.300 0.153 0.000 1.402 473 I CB 0.421 38.574 38.000 0.255 0.000 1.399 473 I HN 0.055 nan 8.210 nan 0.000 0.535 474 R N 6.582 127.158 120.500 0.128 0.000 2.439 474 R HA 0.469 4.819 4.340 0.016 0.000 0.310 474 R C -1.722 174.679 176.300 0.168 0.000 0.955 474 R CA -0.520 55.648 56.100 0.114 0.000 0.853 474 R CB 1.351 31.689 30.300 0.064 0.000 1.171 474 R HN 0.415 nan 8.270 nan 0.000 0.449 475 F N 4.665 124.604 119.950 -0.019 0.000 2.565 475 F HA 0.552 5.089 4.527 0.016 0.000 0.313 475 F C -1.077 174.661 175.800 -0.103 0.000 1.091 475 F CA -0.685 57.272 58.000 -0.071 0.000 0.915 475 F CB 1.336 40.270 39.000 -0.109 0.000 1.208 475 F HN 0.545 nan 8.300 nan 0.000 0.453 476 R N 3.693 123.507 120.500 -1.144 0.000 2.771 476 R HA 0.394 4.744 4.340 0.016 0.000 0.274 476 R C -0.941 174.531 176.300 -1.380 0.000 0.987 476 R CA -0.677 54.877 56.100 -0.909 0.000 0.908 476 R CB 1.147 31.224 30.300 -0.372 0.000 1.213 476 R HN 0.686 nan 8.270 nan 0.000 0.468 477 Y N 0.955 120.863 120.300 -0.654 0.000 2.184 477 Y HA 0.113 4.670 4.550 0.012 0.000 0.290 477 Y C 0.279 176.070 175.900 -0.182 0.000 1.129 477 Y CA 1.304 59.175 58.100 -0.383 0.000 1.144 477 Y CB 0.317 38.682 38.460 -0.158 0.000 0.995 477 Y HN 0.354 nan 8.280 nan 0.000 0.513 478 K N -0.402 120.001 120.400 0.006 0.000 2.267 478 K HA 0.251 4.580 4.320 0.016 0.000 0.246 478 K C -1.995 174.580 176.600 -0.042 0.000 0.954 478 K CA -2.140 54.153 56.287 0.010 0.000 0.824 478 K CB 1.087 33.610 32.500 0.039 0.000 1.167 478 K HN -0.317 nan 8.250 nan 0.000 0.431 479 P HA -0.186 nan 4.420 nan 0.000 0.224 479 P C -0.375 176.912 177.300 -0.023 0.000 1.142 479 P CA 1.380 64.464 63.100 -0.027 0.000 0.778 479 P CB 0.354 32.051 31.700 -0.006 0.000 0.764 480 D N -1.355 119.036 120.400 -0.014 0.000 2.380 480 D HA -0.003 4.646 4.640 0.016 0.000 0.212 480 D C 0.907 177.199 176.300 -0.014 0.000 1.021 480 D CA 0.357 54.351 54.000 -0.010 0.000 0.884 480 D CB -0.411 40.388 40.800 -0.001 0.000 1.001 480 D HN 0.067 nan 8.370 nan 0.000 0.506 481 S N 2.069 117.759 115.700 -0.017 0.000 2.558 481 S HA 0.088 4.567 4.470 0.016 0.000 0.291 481 S C -2.275 172.310 174.600 -0.025 0.000 1.306 481 S CA -1.065 57.128 58.200 -0.012 0.000 1.056 481 S CB 0.527 63.729 63.200 0.003 0.000 0.836 481 S HN -0.099 nan 8.310 nan 0.000 0.504 482 P HA 0.085 nan 4.420 nan 0.000 0.270 482 P C -0.574 176.717 177.300 -0.016 0.000 1.223 482 P CA -0.448 62.648 63.100 -0.006 0.000 0.785 482 P CB 0.202 31.907 31.700 0.009 0.000 0.923 483 V N 3.665 123.569 119.914 -0.017 0.000 2.493 483 V HA -0.094 4.036 4.120 0.016 0.000 0.292 483 V C 1.834 177.940 176.094 0.020 0.000 1.016 483 V CA 0.609 62.898 62.300 -0.018 0.000 1.097 483 V CB -0.389 31.432 31.823 -0.003 0.000 0.947 483 V HN 0.429 nan 8.190 nan 0.000 0.479 484 I N 4.824 125.415 120.570 0.035 0.000 2.512 484 I HA 0.178 4.357 4.170 0.016 0.000 0.247 484 I C 0.686 176.872 176.117 0.114 0.000 1.094 484 I CA 1.082 62.448 61.300 0.110 0.000 1.427 484 I CB -0.169 37.954 38.000 0.205 0.000 1.149 484 I HN 0.382 nan 8.210 nan 0.000 0.438 485 L N 1.862 123.169 121.223 0.139 0.000 2.287 485 L HA 0.353 4.703 4.340 0.016 0.000 0.287 485 L C -0.679 176.243 176.870 0.086 0.000 1.022 485 L CA -0.412 54.493 54.840 0.109 0.000 0.814 485 L CB 1.617 43.752 42.059 0.128 0.000 1.217 485 L HN -0.008 nan 8.230 nan 0.000 0.420 486 D N 4.701 125.135 120.400 0.056 0.000 2.441 486 D HA 0.077 4.726 4.640 0.016 0.000 0.231 486 D C 0.340 176.665 176.300 0.041 0.000 1.073 486 D CA -0.174 53.852 54.000 0.044 0.000 0.850 486 D CB 0.655 41.474 40.800 0.031 0.000 1.062 486 D HN 0.563 nan 8.370 nan 0.000 0.524 487 N N 3.583 122.313 118.700 0.050 0.000 2.669 487 N HA -0.253 4.497 4.740 0.016 0.000 0.266 487 N C -0.416 175.122 175.510 0.046 0.000 1.024 487 N CA 0.080 53.160 53.050 0.049 0.000 0.766 487 N CB -0.830 37.679 38.487 0.036 0.000 0.898 487 N HN 0.517 nan 8.380 nan 0.000 0.548 488 I N -0.251 120.354 120.570 0.057 0.000 2.365 488 I HA 0.397 4.577 4.170 0.016 0.000 0.291 488 I C -0.576 175.587 176.117 0.077 0.000 1.004 488 I CA -0.406 60.913 61.300 0.032 0.000 1.311 488 I CB 1.240 39.218 38.000 -0.036 0.000 1.401 488 I HN 0.066 nan 8.210 nan 0.000 0.491 489 N N 7.013 125.744 118.700 0.052 0.000 2.346 489 N HA 0.667 5.416 4.740 0.016 0.000 0.289 489 N C -1.726 173.822 175.510 0.064 0.000 1.027 489 N CA -0.478 52.624 53.050 0.086 0.000 0.864 489 N CB 2.469 40.992 38.487 0.061 0.000 1.370 489 N HN 0.630 nan 8.380 nan 0.000 0.481 490 L N 0.798 122.097 121.223 0.127 0.000 2.549 490 L HA 0.419 4.768 4.340 0.016 0.000 0.259 490 L C -1.364 175.604 176.870 0.163 0.000 0.934 490 L CA -0.189 54.710 54.840 0.098 0.000 0.865 490 L CB 2.167 44.222 42.059 -0.007 0.000 1.352 490 L HN 0.346 nan 8.230 nan 0.000 0.410 491 S N 5.312 121.071 115.700 0.098 0.000 2.596 491 S HA 0.721 5.200 4.470 0.016 0.000 0.318 491 S C -0.645 173.999 174.600 0.072 0.000 1.097 491 S CA -0.299 57.955 58.200 0.089 0.000 1.080 491 S CB 0.664 63.896 63.200 0.054 0.000 0.991 491 S HN 0.479 nan 8.310 nan 0.000 0.471 492 I N 4.563 125.186 120.570 0.088 0.000 2.354 492 I HA 0.319 4.498 4.170 0.016 0.000 0.286 492 I C 0.176 176.320 176.117 0.046 0.000 1.007 492 I CA -0.724 60.614 61.300 0.064 0.000 1.167 492 I CB 1.115 39.166 38.000 0.084 0.000 1.320 492 I HN 0.462 nan 8.210 nan 0.000 0.458 493 K N 6.165 126.583 120.400 0.030 0.000 2.144 493 K HA 0.323 4.652 4.320 0.016 0.000 0.270 493 K C -0.119 176.492 176.600 0.017 0.000 1.005 493 K CA -0.689 55.611 56.287 0.021 0.000 0.932 493 K CB 1.414 33.923 32.500 0.015 0.000 1.021 493 K HN 0.522 nan 8.250 nan 0.000 0.462 494 Q N 1.210 121.020 119.800 0.016 0.000 2.283 494 Q HA 0.072 4.422 4.340 0.016 0.000 0.301 494 Q C 0.480 176.484 176.000 0.008 0.000 1.063 494 Q CA 1.670 57.480 55.803 0.013 0.000 0.952 494 Q CB 0.012 28.759 28.738 0.015 0.000 1.166 494 Q HN 1.012 nan 8.270 nan 0.000 0.381 495 G N 3.055 111.857 108.800 0.004 0.000 2.176 495 G HA2 -0.230 3.739 3.960 0.016 0.000 0.232 495 G HA3 -0.230 3.739 3.960 0.016 0.000 0.232 495 G C -0.341 174.558 174.900 -0.002 0.000 0.986 495 G CA 0.064 45.164 45.100 0.001 0.000 0.643 495 G HN 0.632 nan 8.290 nan 0.000 0.522 496 E N 0.108 120.307 120.200 -0.001 0.000 2.249 496 E HA 0.483 4.842 4.350 0.016 0.000 0.280 496 E C -0.073 176.518 176.600 -0.014 0.000 1.016 496 E CA -0.623 55.775 56.400 -0.003 0.000 0.830 496 E CB 2.144 31.846 29.700 0.003 0.000 1.081 496 E HN 0.079 nan 8.360 nan 0.000 0.395 497 V N 5.357 125.260 119.914 -0.018 0.000 2.368 497 V HA 0.145 4.274 4.120 0.016 0.000 0.266 497 V C -0.066 176.017 176.094 -0.019 0.000 1.045 497 V CA -0.407 61.874 62.300 -0.032 0.000 0.899 497 V CB 0.296 32.096 31.823 -0.038 0.000 1.006 497 V HN 0.510 nan 8.190 nan 0.000 0.470 498 I N 4.458 125.019 120.570 -0.016 0.000 2.354 498 I HA 0.518 4.698 4.170 0.016 0.000 0.292 498 I C 0.807 176.927 176.117 0.005 0.000 0.989 498 I CA -0.096 61.202 61.300 -0.003 0.000 1.188 498 I CB 1.413 39.414 38.000 0.003 0.000 1.342 498 I HN 0.623 nan 8.210 nan 0.000 0.457 499 G N 6.803 115.614 108.800 0.018 0.000 2.356 499 G HA2 0.717 4.686 3.960 0.016 0.000 0.322 499 G HA3 0.717 4.686 3.960 0.016 0.000 0.322 499 G C -0.614 174.315 174.900 0.048 0.000 1.125 499 G CA -0.414 44.713 45.100 0.044 0.000 0.885 499 G HN 0.503 nan 8.290 nan 0.000 0.467 500 I N 2.327 122.934 120.570 0.061 0.000 2.410 500 I HA 0.386 4.566 4.170 0.016 0.000 0.286 500 I C 0.077 176.245 176.117 0.084 0.000 1.009 500 I CA -0.970 60.364 61.300 0.057 0.000 1.111 500 I CB 1.810 39.830 38.000 0.032 0.000 1.262 500 I HN 0.399 nan 8.210 nan 0.000 0.443 501 V N 2.758 122.735 119.914 0.105 0.000 3.113 501 V HA 1.136 5.265 4.120 0.016 0.000 0.316 501 V C -0.039 176.117 176.094 0.103 0.000 1.125 501 V CA -0.464 61.908 62.300 0.121 0.000 1.026 501 V CB 1.714 33.647 31.823 0.184 0.000 1.080 501 V HN 0.989 nan 8.190 nan 0.000 0.444 502 G N 0.618 109.473 108.800 0.092 0.000 2.353 502 G HA2 0.242 4.211 3.960 0.016 0.000 0.308 502 G HA3 0.242 4.211 3.960 0.016 0.000 0.308 502 G C -1.034 173.907 174.900 0.069 0.000 1.418 502 G CA -0.993 44.157 45.100 0.083 0.000 0.966 502 G HN 0.955 nan 8.290 nan 0.000 0.638 503 R N -0.171 120.371 120.500 0.070 0.000 2.811 503 R HA 0.347 4.696 4.340 0.016 0.000 0.265 503 R C 1.096 177.426 176.300 0.050 0.000 1.026 503 R CA 0.542 56.679 56.100 0.062 0.000 1.142 503 R CB 0.432 30.772 30.300 0.066 0.000 1.027 503 R HN 0.598 nan 8.270 nan 0.000 0.465 504 S N 0.701 116.426 115.700 0.042 0.000 2.509 504 S HA 0.205 4.685 4.470 0.016 0.000 0.287 504 S C 1.018 175.641 174.600 0.037 0.000 1.248 504 S CA 0.826 59.048 58.200 0.036 0.000 1.089 504 S CB -0.006 63.210 63.200 0.027 0.000 0.900 504 S HN 0.815 nan 8.310 nan 0.000 0.496 505 G N 3.222 112.047 108.800 0.041 0.000 2.144 505 G HA2 -0.264 3.705 3.960 0.016 0.000 0.218 505 G HA3 -0.264 3.705 3.960 0.016 0.000 0.218 505 G C 0.772 175.704 174.900 0.053 0.000 0.988 505 G CA 0.540 45.666 45.100 0.044 0.000 0.659 505 G HN 1.410 nan 8.290 nan 0.000 0.522 506 S N -0.783 114.949 115.700 0.053 0.000 2.496 506 S HA 0.435 4.914 4.470 0.016 0.000 0.224 506 S C 1.994 176.627 174.600 0.056 0.000 0.996 506 S CA 1.387 59.619 58.200 0.052 0.000 0.927 506 S CB 0.456 63.686 63.200 0.050 0.000 0.774 506 S HN 2.291 nan 8.310 nan 0.000 0.524 507 G N 1.151 109.990 108.800 0.065 0.000 2.164 507 G HA2 -0.172 3.798 3.960 0.016 0.000 0.154 507 G HA3 -0.172 3.798 3.960 0.016 0.000 0.154 507 G C 0.664 175.595 174.900 0.051 0.000 1.014 507 G CA 0.080 45.224 45.100 0.072 0.000 0.683 507 G HN 0.431 nan 8.290 nan 0.000 0.500 508 K N 0.693 121.122 120.400 0.048 0.000 2.032 508 K HA -0.029 4.300 4.320 0.016 0.000 0.209 508 K C 2.529 179.160 176.600 0.052 0.000 1.048 508 K CA 1.745 58.056 56.287 0.039 0.000 0.927 508 K CB -0.245 32.284 32.500 0.048 0.000 0.712 508 K HN 0.272 nan 8.250 nan 0.000 0.441 509 S N 0.514 116.259 115.700 0.075 0.000 2.387 509 S HA -0.084 4.395 4.470 0.016 0.000 0.226 509 S C 2.029 176.697 174.600 0.113 0.000 1.026 509 S CA 1.447 59.706 58.200 0.098 0.000 0.972 509 S CB -0.247 63.016 63.200 0.106 0.000 0.814 509 S HN 0.330 nan 8.310 nan 0.000 0.477 510 T N 2.671 117.293 114.554 0.114 0.000 2.788 510 T HA -0.043 4.317 4.350 0.016 0.000 0.268 510 T C 1.712 176.401 174.700 -0.020 0.000 1.044 510 T CA 0.866 63.010 62.100 0.073 0.000 1.139 510 T CB -0.385 68.548 68.868 0.109 0.000 0.867 510 T HN 0.133 nan 8.240 nan 0.000 0.454 511 L N 1.783 123.006 121.223 -0.001 0.000 2.046 511 L HA -0.093 4.256 4.340 0.016 0.000 0.208 511 L C 2.721 179.632 176.870 0.069 0.000 1.077 511 L CA 2.061 56.886 54.840 -0.024 0.000 0.747 511 L CB -1.094 40.896 42.059 -0.115 0.000 0.896 511 L HN 0.441 nan 8.230 nan 0.000 0.432 512 T N -4.653 109.947 114.554 0.075 0.000 3.055 512 T HA -0.113 4.246 4.350 0.016 0.000 0.265 512 T C 1.835 176.596 174.700 0.102 0.000 1.111 512 T CA 0.791 62.956 62.100 0.107 0.000 1.118 512 T CB -0.299 68.630 68.868 0.102 0.000 0.909 512 T HN 0.286 nan 8.240 nan 0.000 0.501 513 K N 0.572 121.042 120.400 0.115 0.000 2.296 513 K HA 0.270 4.599 4.320 0.016 0.000 0.200 513 K C 1.936 178.556 176.600 0.034 0.000 1.048 513 K CA 0.452 56.837 56.287 0.164 0.000 0.966 513 K CB -0.147 32.548 32.500 0.326 0.000 0.754 513 K HN 0.369 nan 8.250 nan 0.000 0.466 514 L N 0.409 121.628 121.223 -0.006 0.000 2.270 514 L HA -0.027 4.322 4.340 0.016 0.000 0.210 514 L C 1.990 178.821 176.870 -0.065 0.000 1.104 514 L CA 0.663 55.475 54.840 -0.047 0.000 0.804 514 L CB -0.233 41.830 42.059 0.006 0.000 0.937 514 L HN 0.141 nan 8.230 nan 0.000 0.450 515 I N -0.244 120.324 120.570 -0.003 0.000 2.493 515 I HA -0.252 3.928 4.170 0.016 0.000 0.254 515 I C 2.110 178.139 176.117 -0.147 0.000 1.160 515 I CA 1.249 62.519 61.300 -0.051 0.000 1.445 515 I CB -0.031 38.002 38.000 0.054 0.000 1.086 515 I HN 0.363 nan 8.210 nan 0.000 0.433 516 Q N -0.029 119.625 119.800 -0.243 0.000 2.319 516 Q HA 0.144 4.494 4.340 0.016 0.000 0.209 516 Q C 0.356 176.040 176.000 -0.527 0.000 0.884 516 Q CA -0.195 55.319 55.803 -0.483 0.000 0.938 516 Q CB 0.482 28.702 28.738 -0.863 0.000 1.098 516 Q HN 0.210 nan 8.270 nan 0.000 0.517 517 R N 0.189 120.505 120.500 -0.307 0.000 3.333 517 R HA -0.196 4.154 4.340 0.016 0.000 0.256 517 R C -0.466 175.742 176.300 -0.153 0.000 1.010 517 R CA -0.082 55.916 56.100 -0.171 0.000 0.680 517 R CB -1.318 28.921 30.300 -0.102 0.000 1.102 517 R HN 0.206 nan 8.270 nan 0.000 0.440 518 F N -0.946 118.976 119.950 -0.047 0.000 2.558 518 F HA 0.091 4.623 4.527 0.009 0.000 0.298 518 F C 0.722 176.255 175.800 -0.446 0.000 1.119 518 F CA 0.886 58.769 58.000 -0.196 0.000 1.451 518 F CB 0.059 38.983 39.000 -0.127 0.000 1.091 518 F HN 0.116 nan 8.300 nan 0.000 0.563 519 Y N -1.242 119.132 120.300 0.124 0.000 2.562 519 Y HA 0.486 5.044 4.550 0.013 0.000 0.345 519 Y C -0.341 175.578 175.900 0.031 0.000 1.045 519 Y CA -2.280 55.874 58.100 0.090 0.000 1.028 519 Y CB 1.736 40.166 38.460 -0.051 0.000 1.297 519 Y HN -0.211 nan 8.280 nan 0.000 0.463 520 I N 1.241 122.012 120.570 0.335 0.000 2.474 520 I HA 0.739 4.918 4.170 0.016 0.000 0.294 520 I C -2.863 173.463 176.117 0.348 0.000 1.005 520 I CA -2.464 58.973 61.300 0.229 0.000 1.113 520 I CB 1.605 39.698 38.000 0.154 0.000 1.289 520 I HN 0.206 nan 8.210 nan 0.000 0.436 521 P HA 0.175 nan 4.420 nan 0.000 0.278 521 P C -0.123 177.282 177.300 0.175 0.000 1.238 521 P CA -0.209 63.073 63.100 0.303 0.000 0.794 521 P CB 0.949 32.765 31.700 0.194 0.000 0.955 522 E N 1.174 121.449 120.200 0.125 0.000 2.358 522 E HA -0.053 4.306 4.350 0.016 0.000 0.195 522 E C 0.296 176.930 176.600 0.056 0.000 1.010 522 E CA 0.240 56.677 56.400 0.061 0.000 0.856 522 E CB 0.210 29.917 29.700 0.012 0.000 0.795 522 E HN 0.385 nan 8.360 nan 0.000 0.504 523 N N -0.228 118.515 118.700 0.072 0.000 2.324 523 N HA 0.371 5.121 4.740 0.016 0.000 0.285 523 N C -0.498 175.054 175.510 0.071 0.000 1.076 523 N CA 0.470 53.555 53.050 0.059 0.000 0.864 523 N CB 2.051 40.567 38.487 0.048 0.000 1.632 523 N HN 0.236 nan 8.380 nan 0.000 0.478 524 G N 1.633 110.465 108.800 0.055 0.000 2.610 524 G HA2 -0.135 3.834 3.960 0.016 0.000 0.304 524 G HA3 -0.135 3.834 3.960 0.016 0.000 0.304 524 G C -1.578 173.343 174.900 0.036 0.000 1.309 524 G CA -0.715 44.416 45.100 0.052 0.000 0.906 524 G HN 0.611 nan 8.290 nan 0.000 0.521 525 Q N -1.385 118.427 119.800 0.019 0.000 2.359 525 Q HA 0.593 4.943 4.340 0.016 0.000 0.274 525 Q C -0.889 175.054 176.000 -0.095 0.000 1.074 525 Q CA -0.956 54.834 55.803 -0.022 0.000 0.810 525 Q CB 3.060 31.787 28.738 -0.018 0.000 1.342 525 Q HN 0.648 nan 8.270 nan 0.000 0.427 526 V N 3.208 123.026 119.914 -0.160 0.000 2.398 526 V HA 0.522 4.652 4.120 0.016 0.000 0.286 526 V C -0.734 175.240 176.094 -0.201 0.000 1.026 526 V CA -0.609 61.488 62.300 -0.338 0.000 0.868 526 V CB 1.218 32.782 31.823 -0.432 0.000 0.982 526 V HN 0.542 nan 8.190 nan 0.000 0.443 527 L N 5.951 127.055 121.223 -0.199 0.000 2.386 527 L HA 0.640 4.989 4.340 0.016 0.000 0.271 527 L C -0.618 176.223 176.870 -0.048 0.000 0.993 527 L CA -0.099 54.694 54.840 -0.078 0.000 0.819 527 L CB 2.080 44.106 42.059 -0.054 0.000 1.294 527 L HN 0.458 nan 8.230 nan 0.000 0.414 528 I N 2.136 122.739 120.570 0.056 0.000 2.418 528 I HA 0.295 4.474 4.170 0.016 0.000 0.287 528 I C -0.161 176.042 176.117 0.143 0.000 1.008 528 I CA -0.406 60.961 61.300 0.111 0.000 1.104 528 I CB 1.600 39.707 38.000 0.178 0.000 1.264 528 I HN 0.699 nan 8.210 nan 0.000 0.438 529 D N 5.156 125.588 120.400 0.053 0.000 2.811 529 D HA -0.209 4.440 4.640 0.016 0.000 0.231 529 D C 1.073 177.228 176.300 -0.241 0.000 1.157 529 D CA 1.708 55.690 54.000 -0.030 0.000 0.716 529 D CB -0.683 40.162 40.800 0.076 0.000 1.077 529 D HN 1.117 nan 8.370 nan 0.000 0.428 530 G N -1.144 107.550 108.800 -0.176 0.000 2.179 530 G HA2 -0.341 3.628 3.960 0.016 0.000 0.260 530 G HA3 -0.341 3.628 3.960 0.016 0.000 0.260 530 G C 0.105 174.862 174.900 -0.239 0.000 0.977 530 G CA 0.342 45.311 45.100 -0.218 0.000 0.641 530 G HN 0.687 nan 8.290 nan 0.000 0.533 531 H N 0.886 119.943 119.070 -0.022 0.000 2.594 531 H HA 0.447 5.011 4.556 0.015 0.000 0.304 531 H C -0.277 175.034 175.328 -0.029 0.000 1.068 531 H CA -0.563 55.449 56.048 -0.060 0.000 1.308 531 H CB 1.259 30.933 29.762 -0.146 0.000 1.409 531 H HN 0.144 nan 8.280 nan 0.000 0.460 532 D N 3.726 124.169 120.400 0.072 0.000 2.401 532 D HA -0.058 4.592 4.640 0.016 0.000 0.254 532 D C 1.007 177.329 176.300 0.035 0.000 1.192 532 D CA 0.214 54.229 54.000 0.026 0.000 0.885 532 D CB 0.862 41.666 40.800 0.007 0.000 1.147 532 D HN 0.562 nan 8.370 nan 0.000 0.478 533 L N 3.465 124.703 121.223 0.026 0.000 2.191 533 L HA -0.147 4.202 4.340 0.016 0.000 0.212 533 L C 2.304 179.186 176.870 0.020 0.000 1.103 533 L CA 0.986 55.849 54.840 0.039 0.000 0.769 533 L CB -0.390 41.669 42.059 -0.000 0.000 0.908 533 L HN 0.477 nan 8.230 nan 0.000 0.438 534 A N 0.759 123.584 122.820 0.007 0.000 2.019 534 A HA -0.094 4.235 4.320 0.016 0.000 0.219 534 A C 1.799 179.387 177.584 0.008 0.000 1.164 534 A CA 1.290 53.334 52.037 0.011 0.000 0.644 534 A CB -0.397 18.610 19.000 0.012 0.000 0.805 534 A HN 0.542 nan 8.150 nan 0.000 0.449 535 L N -3.252 117.970 121.223 -0.000 0.000 3.066 535 L HA 0.662 5.011 4.340 0.016 0.000 0.265 535 L C 0.585 177.430 176.870 -0.041 0.000 1.232 535 L CA -0.109 54.722 54.840 -0.015 0.000 1.031 535 L CB -0.113 41.935 42.059 -0.017 0.000 1.379 535 L HN 0.125 nan 8.230 nan 0.000 0.563 536 A N -0.116 122.689 122.820 -0.026 0.000 2.264 536 A HA 0.309 4.638 4.320 0.016 0.000 0.304 536 A C -0.318 177.257 177.584 -0.016 0.000 1.100 536 A CA -0.411 51.589 52.037 -0.062 0.000 0.839 536 A CB 0.511 19.531 19.000 0.034 0.000 1.121 536 A HN 0.303 nan 8.150 nan 0.000 0.496 537 D N 0.955 121.330 120.400 -0.041 0.000 2.417 537 D HA 0.115 4.764 4.640 0.016 0.000 0.250 537 D C -1.514 174.866 176.300 0.133 0.000 1.166 537 D CA -1.188 52.831 54.000 0.033 0.000 0.881 537 D CB 1.056 41.861 40.800 0.009 0.000 1.164 537 D HN 0.104 nan 8.370 nan 0.000 0.467 538 P HA -0.111 nan 4.420 nan 0.000 0.215 538 P C 0.672 178.017 177.300 0.076 0.000 1.157 538 P CA 1.351 64.492 63.100 0.068 0.000 0.868 538 P CB 0.223 31.949 31.700 0.043 0.000 0.788 539 N N -1.952 116.799 118.700 0.086 0.000 2.188 539 N HA -0.170 4.580 4.740 0.016 0.000 0.184 539 N C 1.623 177.189 175.510 0.093 0.000 1.018 539 N CA 0.628 53.721 53.050 0.073 0.000 0.858 539 N CB -0.598 37.929 38.487 0.067 0.000 0.989 539 N HN 0.171 nan 8.380 nan 0.000 0.426 540 W N 1.877 123.153 121.300 -0.040 0.000 2.335 540 W HA -0.141 4.531 4.660 0.019 0.000 0.311 540 W C 1.920 178.413 176.519 -0.044 0.000 1.213 540 W CA 0.893 58.210 57.345 -0.046 0.000 1.274 540 W CB -0.488 28.930 29.460 -0.069 0.000 1.148 540 W HN 0.054 nan 8.180 nan 0.000 0.498 541 L N 1.669 122.882 121.223 -0.017 0.000 2.093 541 L HA -0.085 4.264 4.340 0.016 0.000 0.208 541 L C 2.699 179.410 176.870 -0.265 0.000 1.085 541 L CA 2.283 56.974 54.840 -0.248 0.000 0.755 541 L CB -1.183 40.869 42.059 -0.012 0.000 0.904 541 L HN 0.119 nan 8.230 nan 0.000 0.435 542 R N -0.396 120.013 120.500 -0.151 0.000 2.083 542 R HA -0.185 4.165 4.340 0.016 0.000 0.237 542 R C 2.351 178.564 176.300 -0.145 0.000 1.137 542 R CA 1.832 57.861 56.100 -0.118 0.000 0.951 542 R CB -0.193 30.081 30.300 -0.043 0.000 0.851 542 R HN 0.390 nan 8.270 nan 0.000 0.434 543 R N -0.232 120.158 120.500 -0.184 0.000 2.115 543 R HA -0.072 4.278 4.340 0.016 0.000 0.230 543 R C 2.277 178.436 176.300 -0.234 0.000 1.111 543 R CA 0.985 56.977 56.100 -0.180 0.000 0.976 543 R CB -0.070 30.128 30.300 -0.170 0.000 0.870 543 R HN 0.337 nan 8.270 nan 0.000 0.445 544 Q N 0.159 119.733 119.800 -0.376 0.000 2.230 544 Q HA 0.019 4.368 4.340 0.016 0.000 0.202 544 Q C 0.422 176.293 176.000 -0.215 0.000 0.963 544 Q CA 0.763 56.341 55.803 -0.375 0.000 0.866 544 Q CB 0.285 28.652 28.738 -0.619 0.000 0.931 544 Q HN 0.105 nan 8.270 nan 0.000 0.452 545 V N 0.286 120.094 119.914 -0.178 0.000 2.448 545 V HA 0.678 4.808 4.120 0.016 0.000 0.295 545 V C 0.137 176.202 176.094 -0.049 0.000 1.025 545 V CA -0.785 61.453 62.300 -0.103 0.000 0.859 545 V CB 1.584 33.336 31.823 -0.118 0.000 0.988 545 V HN 0.133 nan 8.190 nan 0.000 0.431 546 G N 3.031 111.829 108.800 -0.004 0.000 2.470 546 G HA2 0.641 4.611 3.960 0.016 0.000 0.320 546 G HA3 0.641 4.611 3.960 0.016 0.000 0.320 546 G C -1.308 173.634 174.900 0.071 0.000 1.245 546 G CA -0.510 44.609 45.100 0.033 0.000 0.935 546 G HN 0.543 nan 8.290 nan 0.000 0.476 547 V N 2.544 122.502 119.914 0.073 0.000 2.444 547 V HA 0.387 4.517 4.120 0.016 0.000 0.294 547 V C -0.279 175.842 176.094 0.044 0.000 1.022 547 V CA -0.699 61.653 62.300 0.088 0.000 0.850 547 V CB 1.798 33.685 31.823 0.107 0.000 0.992 547 V HN 0.565 nan 8.190 nan 0.000 0.426 548 V N 6.715 126.632 119.914 0.004 0.000 2.350 548 V HA 0.449 4.578 4.120 0.016 0.000 0.276 548 V C 0.205 176.240 176.094 -0.098 0.000 1.028 548 V CA -0.303 61.923 62.300 -0.123 0.000 0.860 548 V CB 1.226 32.812 31.823 -0.396 0.000 0.990 548 V HN 0.627 nan 8.190 nan 0.000 0.453 549 L N 2.760 123.948 121.223 -0.059 0.000 2.472 549 L HA 0.349 4.699 4.340 0.016 0.000 0.256 549 L C 1.742 178.578 176.870 -0.057 0.000 1.111 549 L CA -0.317 54.504 54.840 -0.031 0.000 0.800 549 L CB 0.567 42.624 42.059 -0.003 0.000 1.286 549 L HN 0.613 nan 8.230 nan 0.000 0.479 550 Q N -0.317 119.464 119.800 -0.031 0.000 2.084 550 Q HA -0.159 4.190 4.340 0.016 0.000 0.202 550 Q C -0.220 175.755 176.000 -0.042 0.000 0.978 550 Q CA 1.378 57.160 55.803 -0.035 0.000 0.844 550 Q CB 0.318 29.046 28.738 -0.017 0.000 0.898 550 Q HN 0.517 nan 8.270 nan 0.000 0.426 551 D N -0.469 119.911 120.400 -0.033 0.000 2.350 551 D HA 0.330 4.979 4.640 0.016 0.000 0.245 551 D C -1.624 174.658 176.300 -0.030 0.000 1.036 551 D CA -0.505 53.476 54.000 -0.032 0.000 0.848 551 D CB 1.127 41.913 40.800 -0.024 0.000 1.307 551 D HN 0.075 nan 8.370 nan 0.000 0.469 552 N N 1.349 120.032 118.700 -0.029 0.000 2.478 552 N HA 0.342 5.092 4.740 0.016 0.000 0.291 552 N C -1.236 174.264 175.510 -0.016 0.000 1.090 552 N CA -0.825 52.211 53.050 -0.023 0.000 0.911 552 N CB 2.200 40.669 38.487 -0.029 0.000 1.546 552 N HN 0.165 nan 8.380 nan 0.000 0.500 553 V N 0.654 120.561 119.914 -0.011 0.000 2.432 553 V HA 0.501 4.631 4.120 0.016 0.000 0.271 553 V C 0.095 176.189 176.094 -0.000 0.000 1.046 553 V CA -0.613 61.684 62.300 -0.006 0.000 0.945 553 V CB 0.347 32.166 31.823 -0.006 0.000 0.992 553 V HN 0.475 nan 8.190 nan 0.000 0.471 554 L N 5.151 126.376 121.223 0.004 0.000 2.334 554 L HA 0.503 4.852 4.340 0.016 0.000 0.277 554 L C 0.139 177.016 176.870 0.011 0.000 1.075 554 L CA -0.557 54.291 54.840 0.012 0.000 0.804 554 L CB 1.457 43.528 42.059 0.020 0.000 1.174 554 L HN 0.551 nan 8.230 nan 0.000 0.438 555 L N 2.001 123.232 121.223 0.014 0.000 2.439 555 L HA 0.096 4.445 4.340 0.016 0.000 0.269 555 L C 0.762 177.641 176.870 0.015 0.000 1.179 555 L CA -0.274 54.574 54.840 0.013 0.000 0.828 555 L CB 0.173 42.240 42.059 0.014 0.000 1.106 555 L HN 0.542 nan 8.230 nan 0.000 0.467 556 N N 3.006 121.713 118.700 0.012 0.000 2.950 556 N HA 0.033 4.782 4.740 0.016 0.000 0.313 556 N C -0.616 174.903 175.510 0.015 0.000 1.213 556 N CA 0.075 53.133 53.050 0.012 0.000 1.184 556 N CB -0.269 38.223 38.487 0.009 0.000 1.454 556 N HN 0.552 nan 8.380 nan 0.000 0.532 557 R N -1.397 119.115 120.500 0.019 0.000 2.844 557 R HA 0.477 4.827 4.340 0.016 0.000 0.264 557 R C -0.542 175.776 176.300 0.030 0.000 1.077 557 R CA -0.973 55.141 56.100 0.023 0.000 0.953 557 R CB -0.128 30.186 30.300 0.022 0.000 1.272 557 R HN 0.164 nan 8.270 nan 0.000 0.447 558 S N -0.338 115.383 115.700 0.036 0.000 2.589 558 S HA 0.169 4.648 4.470 0.016 0.000 0.265 558 S C 1.409 176.046 174.600 0.062 0.000 1.342 558 S CA -0.693 57.536 58.200 0.048 0.000 1.005 558 S CB 0.289 63.522 63.200 0.055 0.000 0.909 558 S HN 0.566 nan 8.310 nan 0.000 0.555 559 I N 0.962 121.576 120.570 0.073 0.000 2.226 559 I HA -0.145 4.035 4.170 0.016 0.000 0.245 559 I C 2.387 178.592 176.117 0.147 0.000 1.100 559 I CA 1.395 62.749 61.300 0.090 0.000 1.374 559 I CB -0.388 37.635 38.000 0.037 0.000 1.057 559 I HN 0.720 nan 8.210 nan 0.000 0.413 560 I N 0.974 121.663 120.570 0.198 0.000 2.179 560 I HA -0.338 3.841 4.170 0.016 0.000 0.242 560 I C 1.972 178.134 176.117 0.075 0.000 1.088 560 I CA 1.869 63.264 61.300 0.158 0.000 1.357 560 I CB -0.171 37.892 38.000 0.104 0.000 1.051 560 I HN 0.198 nan 8.210 nan 0.000 0.409 561 D N 0.676 121.113 120.400 0.062 0.000 2.144 561 D HA -0.191 4.458 4.640 0.016 0.000 0.199 561 D C 1.919 178.244 176.300 0.040 0.000 0.984 561 D CA 1.379 55.403 54.000 0.040 0.000 0.834 561 D CB -0.402 40.418 40.800 0.034 0.000 0.955 561 D HN 0.429 nan 8.370 nan 0.000 0.465 562 N N -0.412 118.318 118.700 0.051 0.000 2.166 562 N HA -0.035 4.715 4.740 0.016 0.000 0.186 562 N C 1.765 177.304 175.510 0.048 0.000 1.019 562 N CA 0.608 53.686 53.050 0.046 0.000 0.856 562 N CB 0.076 38.593 38.487 0.050 0.000 0.993 562 N HN 0.159 nan 8.380 nan 0.000 0.426 563 I N -0.409 120.198 120.570 0.062 0.000 2.439 563 I HA -0.144 4.036 4.170 0.016 0.000 0.251 563 I C 1.691 177.832 176.117 0.039 0.000 1.139 563 I CA 0.751 62.086 61.300 0.059 0.000 1.438 563 I CB -0.156 37.895 38.000 0.085 0.000 1.085 563 I HN 0.175 nan 8.210 nan 0.000 0.427 564 S N 0.801 116.519 115.700 0.031 0.000 2.631 564 S HA 0.047 4.527 4.470 0.016 0.000 0.217 564 S C 1.823 176.433 174.600 0.016 0.000 0.958 564 S CA -0.219 57.992 58.200 0.017 0.000 0.920 564 S CB -0.545 62.659 63.200 0.007 0.000 0.776 564 S HN 0.437 nan 8.310 nan 0.000 0.517 565 L N 1.437 122.672 121.223 0.021 0.000 2.054 565 L HA -0.247 4.103 4.340 0.016 0.000 0.220 565 L C 2.536 179.414 176.870 0.014 0.000 1.081 565 L CA 2.132 56.983 54.840 0.018 0.000 0.780 565 L CB -0.737 41.334 42.059 0.020 0.000 0.893 565 L HN 0.463 nan 8.230 nan 0.000 0.438 566 A N -1.528 121.301 122.820 0.014 0.000 2.119 566 A HA -0.035 4.294 4.320 0.016 0.000 0.216 566 A C 0.808 178.396 177.584 0.008 0.000 1.152 566 A CA 0.926 52.970 52.037 0.011 0.000 0.708 566 A CB -0.232 18.775 19.000 0.012 0.000 0.805 566 A HN 0.592 nan 8.150 nan 0.000 0.460 567 N N -0.377 118.328 118.700 0.007 0.000 2.969 567 N HA 0.215 4.964 4.740 0.016 0.000 0.230 567 N C -3.453 172.058 175.510 0.000 0.000 1.397 567 N CA -1.025 52.027 53.050 0.003 0.000 0.762 567 N CB 1.655 40.143 38.487 0.002 0.000 1.495 567 N HN 0.004 nan 8.380 nan 0.000 0.583 568 P HA 0.358 nan 4.420 nan 0.000 0.276 568 P C 0.843 178.139 177.300 -0.006 0.000 1.252 568 P CA 0.607 63.705 63.100 -0.003 0.000 0.802 568 P CB 1.086 32.786 31.700 0.000 0.000 1.035 569 G N 0.523 109.317 108.800 -0.010 0.000 2.336 569 G HA2 -0.277 3.692 3.960 0.016 0.000 0.233 569 G HA3 -0.277 3.692 3.960 0.016 0.000 0.233 569 G C 0.315 175.204 174.900 -0.018 0.000 1.053 569 G CA 0.251 45.343 45.100 -0.013 0.000 0.625 569 G HN 0.692 nan 8.290 nan 0.000 0.511 570 M N 3.288 122.877 119.600 -0.018 0.000 2.303 570 M HA 0.456 4.945 4.480 0.016 0.000 0.350 570 M C 1.209 177.488 176.300 -0.034 0.000 1.518 570 M CA 0.686 55.972 55.300 -0.024 0.000 1.070 570 M CB 0.405 32.995 32.600 -0.017 0.000 1.910 570 M HN 0.734 nan 8.290 nan 0.000 0.458 571 S N 4.004 119.679 115.700 -0.042 0.000 2.640 571 S HA 0.210 4.689 4.470 0.016 0.000 0.262 571 S C 1.090 175.644 174.600 -0.077 0.000 1.232 571 S CA -0.664 57.504 58.200 -0.053 0.000 0.988 571 S CB 0.746 63.917 63.200 -0.049 0.000 1.034 571 S HN 0.669 nan 8.310 nan 0.000 0.569 572 V N 1.757 121.614 119.914 -0.094 0.000 2.568 572 V HA -0.152 3.978 4.120 0.016 0.000 0.253 572 V C 2.892 178.892 176.094 -0.156 0.000 1.072 572 V CA 2.071 64.281 62.300 -0.151 0.000 1.084 572 V CB -1.510 30.227 31.823 -0.143 0.000 0.676 572 V HN 0.990 nan 8.190 nan 0.000 0.469 573 E N 0.814 120.952 120.200 -0.104 0.000 2.072 573 E HA -0.236 4.123 4.350 0.016 0.000 0.190 573 E C 1.933 178.501 176.600 -0.054 0.000 0.982 573 E CA 1.258 57.607 56.400 -0.086 0.000 0.803 573 E CB -0.311 29.344 29.700 -0.075 0.000 0.755 573 E HN 0.408 nan 8.360 nan 0.000 0.453 574 K N 0.771 121.143 120.400 -0.047 0.000 2.366 574 K HA 0.069 4.399 4.320 0.016 0.000 0.198 574 K C 2.228 178.842 176.600 0.023 0.000 1.044 574 K CA 0.441 56.730 56.287 0.004 0.000 0.973 574 K CB 0.015 32.503 32.500 -0.020 0.000 0.767 574 K HN 0.074 nan 8.250 nan 0.000 0.475 575 V N 1.483 121.368 119.914 -0.048 0.000 2.270 575 V HA -0.210 3.919 4.120 0.016 0.000 0.245 575 V C 2.288 178.334 176.094 -0.080 0.000 1.043 575 V CA 1.451 63.704 62.300 -0.078 0.000 1.014 575 V CB -0.288 31.427 31.823 -0.180 0.000 0.645 575 V HN 0.176 nan 8.190 nan 0.000 0.447 576 I N -1.135 119.342 120.570 -0.155 0.000 2.226 576 I HA -0.280 3.899 4.170 0.016 0.000 0.245 576 I C 2.423 178.507 176.117 -0.054 0.000 1.100 576 I CA 1.906 63.119 61.300 -0.146 0.000 1.374 576 I CB -0.398 37.444 38.000 -0.263 0.000 1.057 576 I HN 0.358 nan 8.210 nan 0.000 0.413 577 Y N 1.622 121.850 120.300 -0.120 0.000 2.165 577 Y HA -0.299 4.262 4.550 0.018 0.000 0.286 577 Y C 2.487 178.367 175.900 -0.033 0.000 1.155 577 Y CA 1.467 59.519 58.100 -0.079 0.000 1.164 577 Y CB -0.322 38.096 38.460 -0.070 0.000 0.978 577 Y HN 0.132 nan 8.280 nan 0.000 0.513 578 A N 0.058 122.898 122.820 0.034 0.000 1.930 578 A HA -0.064 4.265 4.320 0.016 0.000 0.217 578 A C 2.367 179.942 177.584 -0.016 0.000 1.175 578 A CA 1.702 53.734 52.037 -0.008 0.000 0.627 578 A CB -1.336 17.696 19.000 0.054 0.000 0.815 578 A HN 0.560 nan 8.150 nan 0.000 0.443 579 A N -0.554 122.285 122.820 0.031 0.000 1.968 579 A HA -0.035 4.295 4.320 0.016 0.000 0.217 579 A C 2.084 179.699 177.584 0.052 0.000 1.169 579 A CA 1.470 53.559 52.037 0.086 0.000 0.638 579 A CB -0.285 18.851 19.000 0.226 0.000 0.812 579 A HN 0.492 nan 8.150 nan 0.000 0.446 580 K N -0.835 119.549 120.400 -0.027 0.000 2.103 580 K HA -0.030 4.299 4.320 0.016 0.000 0.204 580 K C 1.663 178.198 176.600 -0.109 0.000 1.052 580 K CA 0.955 57.208 56.287 -0.057 0.000 0.945 580 K CB -0.253 32.167 32.500 -0.133 0.000 0.722 580 K HN 0.308 nan 8.250 nan 0.000 0.443 581 L N 0.597 121.689 121.223 -0.218 0.000 2.093 581 L HA -0.110 4.239 4.340 0.016 0.000 0.208 581 L C 2.176 179.018 176.870 -0.047 0.000 1.085 581 L CA 1.578 56.302 54.840 -0.193 0.000 0.755 581 L CB -0.626 41.262 42.059 -0.284 0.000 0.904 581 L HN 0.103 nan 8.230 nan 0.000 0.435 582 A N -1.256 121.563 122.820 -0.002 0.000 2.167 582 A HA 0.340 4.669 4.320 0.016 0.000 0.214 582 A C 1.643 179.277 177.584 0.084 0.000 1.151 582 A CA 0.724 52.797 52.037 0.061 0.000 0.735 582 A CB -0.713 18.330 19.000 0.072 0.000 0.802 582 A HN 0.543 nan 8.150 nan 0.000 0.467 583 G N -2.013 106.832 108.800 0.075 0.000 2.212 583 G HA2 0.016 3.986 3.960 0.016 0.000 0.255 583 G HA3 0.016 3.986 3.960 0.016 0.000 0.255 583 G C 0.739 175.743 174.900 0.172 0.000 1.062 583 G CA 0.622 45.786 45.100 0.107 0.000 0.815 583 G HN 1.409 nan 8.290 nan 0.000 0.497 584 A N -1.164 121.741 122.820 0.140 0.000 2.167 584 A HA 0.445 4.774 4.320 0.016 0.000 0.208 584 A C 1.500 178.910 177.584 -0.291 0.000 1.198 584 A CA 1.495 53.581 52.037 0.080 0.000 0.863 584 A CB -0.122 18.927 19.000 0.081 0.000 0.904 584 A HN 0.910 nan 8.150 nan 0.000 0.484 585 H N 1.167 120.143 119.070 -0.156 0.000 2.387 585 H HA -0.127 4.438 4.556 0.014 0.000 0.299 585 H C 1.368 176.577 175.328 -0.199 0.000 1.099 585 H CA 2.034 57.992 56.048 -0.149 0.000 1.315 585 H CB 0.042 29.817 29.762 0.021 0.000 1.380 585 H HN 0.399 nan 8.280 nan 0.000 0.513 586 D N -0.032 120.258 120.400 -0.184 0.000 2.087 586 D HA -0.192 4.458 4.640 0.016 0.000 0.192 586 D C 2.111 178.305 176.300 -0.177 0.000 0.993 586 D CA 1.784 55.690 54.000 -0.156 0.000 0.828 586 D CB -0.651 40.163 40.800 0.022 0.000 0.968 586 D HN 0.609 nan 8.370 nan 0.000 0.448 587 F N 0.506 120.376 119.950 -0.133 0.000 2.325 587 F HA 0.118 4.655 4.527 0.017 0.000 0.299 587 F C 2.067 177.760 175.800 -0.178 0.000 1.090 587 F CA 0.361 58.285 58.000 -0.126 0.000 1.392 587 F CB -0.727 38.221 39.000 -0.086 0.000 1.053 587 F HN -0.141 nan 8.300 nan 0.000 0.521 588 I N 0.352 120.347 120.570 -0.958 0.000 2.353 588 I HA -0.193 3.986 4.170 0.016 0.000 0.248 588 I C 2.309 178.104 176.117 -0.536 0.000 1.119 588 I CA 1.152 61.950 61.300 -0.835 0.000 1.417 588 I CB -0.648 36.612 38.000 -1.233 0.000 1.078 588 I HN 0.134 nan 8.210 nan 0.000 0.421 589 S N 0.271 115.667 115.700 -0.506 0.000 2.423 589 S HA -0.153 4.327 4.470 0.016 0.000 0.231 589 S C 1.695 176.190 174.600 -0.175 0.000 1.014 589 S CA 1.166 59.172 58.200 -0.323 0.000 0.965 589 S CB -0.222 62.739 63.200 -0.398 0.000 0.785 589 S HN 0.481 nan 8.310 nan 0.000 0.495 590 E N 0.261 120.373 120.200 -0.147 0.000 2.474 590 E HA 0.196 4.555 4.350 0.016 0.000 0.194 590 E C -0.232 176.344 176.600 -0.041 0.000 1.041 590 E CA -0.160 56.200 56.400 -0.066 0.000 0.874 590 E CB 0.152 29.832 29.700 -0.034 0.000 0.914 590 E HN 0.409 nan 8.360 nan 0.000 0.498 591 L N 1.106 122.295 121.223 -0.056 0.000 2.439 591 L HA 0.178 4.528 4.340 0.016 0.000 0.269 591 L C 1.712 178.561 176.870 -0.036 0.000 1.179 591 L CA -0.031 54.790 54.840 -0.032 0.000 0.828 591 L CB 0.632 42.670 42.059 -0.035 0.000 1.106 591 L HN 0.013 nan 8.230 nan 0.000 0.467 592 R N 1.080 121.570 120.500 -0.017 0.000 2.081 592 R HA -0.185 4.164 4.340 0.016 0.000 0.235 592 R C 1.682 177.976 176.300 -0.009 0.000 1.131 592 R CA 1.656 57.750 56.100 -0.011 0.000 0.960 592 R CB 0.134 30.431 30.300 -0.004 0.000 0.856 592 R HN 0.662 nan 8.270 nan 0.000 0.436 593 E N -0.659 119.536 120.200 -0.008 0.000 2.435 593 E HA 0.076 4.436 4.350 0.016 0.000 0.195 593 E C 0.678 177.278 176.600 -0.001 0.000 1.029 593 E CA 0.745 57.145 56.400 0.001 0.000 0.865 593 E CB 0.288 29.991 29.700 0.005 0.000 0.833 593 E HN 0.515 nan 8.360 nan 0.000 0.510 594 G N 0.036 108.814 108.800 -0.037 0.000 2.527 594 G HA2 -0.400 3.569 3.960 0.016 0.000 0.268 594 G HA3 -0.400 3.569 3.960 0.016 0.000 0.268 594 G C 0.636 175.469 174.900 -0.112 0.000 1.175 594 G CA 0.286 45.342 45.100 -0.074 0.000 0.962 594 G HN 0.278 nan 8.290 nan 0.000 0.560 595 Y N 1.744 122.024 120.300 -0.033 0.000 2.497 595 Y HA 0.025 4.584 4.550 0.015 0.000 0.292 595 Y C 2.761 178.655 175.900 -0.010 0.000 1.137 595 Y CA 1.566 59.651 58.100 -0.025 0.000 1.285 595 Y CB 0.052 38.507 38.460 -0.010 0.000 0.991 595 Y HN 0.341 nan 8.280 nan 0.000 0.556 596 N N -0.612 118.161 118.700 0.121 0.000 2.461 596 N HA -0.023 4.726 4.740 0.016 0.000 0.188 596 N C -0.082 175.454 175.510 0.042 0.000 1.134 596 N CA 0.360 53.454 53.050 0.074 0.000 0.878 596 N CB -0.236 38.286 38.487 0.058 0.000 0.972 596 N HN 0.065 nan 8.380 nan 0.000 0.456 597 T N 1.882 116.451 114.554 0.025 0.000 2.817 597 T HA 0.136 4.495 4.350 0.016 0.000 0.295 597 T C 0.709 175.423 174.700 0.024 0.000 0.958 597 T CA -0.105 62.003 62.100 0.014 0.000 1.157 597 T CB 0.422 69.288 68.868 -0.003 0.000 0.898 597 T HN -0.029 nan 8.240 nan 0.000 0.536 598 I N 5.069 125.652 120.570 0.022 0.000 2.379 598 I HA 0.130 4.310 4.170 0.016 0.000 0.290 598 I C 0.821 176.950 176.117 0.021 0.000 1.063 598 I CA -0.257 61.056 61.300 0.023 0.000 1.351 598 I CB 0.369 38.380 38.000 0.018 0.000 1.410 598 I HN 0.448 nan 8.210 nan 0.000 0.505 599 V N 3.946 123.875 119.914 0.025 0.000 3.264 599 V HA 0.679 4.808 4.120 0.016 0.000 0.304 599 V C 0.985 177.089 176.094 0.015 0.000 1.086 599 V CA -0.666 61.648 62.300 0.023 0.000 1.090 599 V CB 0.424 32.265 31.823 0.031 0.000 1.112 599 V HN 0.798 nan 8.190 nan 0.000 0.472 600 G N 0.768 109.574 108.800 0.011 0.000 2.630 600 G HA2 0.206 4.175 3.960 0.016 0.000 0.236 600 G HA3 0.206 4.175 3.960 0.016 0.000 0.236 600 G C 0.182 175.085 174.900 0.005 0.000 1.248 600 G CA -0.043 45.060 45.100 0.005 0.000 0.844 600 G HN 0.972 nan 8.290 nan 0.000 0.588 601 E N -0.324 119.877 120.200 0.002 0.000 2.512 601 E HA 0.066 4.426 4.350 0.016 0.000 0.195 601 E C 1.608 178.207 176.600 -0.000 0.000 1.083 601 E CA 0.493 56.894 56.400 0.002 0.000 0.873 601 E CB 0.479 30.180 29.700 0.001 0.000 0.897 601 E HN 0.554 nan 8.360 nan 0.000 0.514 602 Q N -2.116 117.683 119.800 -0.002 0.000 2.171 602 Q HA 0.260 4.609 4.340 0.016 0.000 0.250 602 Q C 0.986 176.983 176.000 -0.005 0.000 0.791 602 Q CA 0.668 56.469 55.803 -0.004 0.000 0.950 602 Q CB 1.344 30.078 28.738 -0.007 0.000 1.151 602 Q HN 0.184 nan 8.270 nan 0.000 0.480 603 G N 0.106 108.904 108.800 -0.003 0.000 3.330 603 G HA2 -0.102 3.868 3.960 0.016 0.000 0.197 603 G HA3 -0.102 3.868 3.960 0.016 0.000 0.197 603 G C -0.038 174.860 174.900 -0.003 0.000 1.284 603 G CA -0.250 44.849 45.100 -0.002 0.000 0.921 603 G HN 0.515 nan 8.290 nan 0.000 0.466 604 A N 1.702 124.516 122.820 -0.010 0.000 3.016 604 A HA 0.671 5.000 4.320 0.016 0.000 0.303 604 A C 1.395 178.971 177.584 -0.014 0.000 1.507 604 A CA 1.219 53.246 52.037 -0.016 0.000 1.196 604 A CB -0.061 18.924 19.000 -0.026 0.000 1.169 604 A HN 1.543 nan 8.150 nan 0.000 0.544 605 G N 0.816 109.613 108.800 -0.006 0.000 2.985 605 G HA2 0.356 4.326 3.960 0.016 0.000 0.209 605 G HA3 0.356 4.326 3.960 0.016 0.000 0.209 605 G C 0.442 175.337 174.900 -0.009 0.000 1.165 605 G CA 0.284 45.382 45.100 -0.004 0.000 0.776 605 G HN 0.528 nan 8.290 nan 0.000 0.541 606 L N -0.258 120.954 121.223 -0.017 0.000 2.267 606 L HA 0.531 4.880 4.340 0.016 0.000 0.264 606 L C 0.771 177.597 176.870 -0.074 0.000 1.021 606 L CA -1.099 53.715 54.840 -0.043 0.000 0.861 606 L CB 1.568 43.608 42.059 -0.031 0.000 1.443 606 L HN 0.051 nan 8.230 nan 0.000 0.475 607 S N -0.985 114.640 115.700 -0.125 0.000 2.645 607 S HA 0.259 4.738 4.470 0.016 0.000 0.266 607 S C 1.014 175.543 174.600 -0.118 0.000 1.258 607 S CA -0.130 57.996 58.200 -0.124 0.000 0.990 607 S CB 1.130 64.236 63.200 -0.157 0.000 0.967 607 S HN 0.761 nan 8.310 nan 0.000 0.556 608 G N 0.527 109.267 108.800 -0.099 0.000 2.446 608 G HA2 -0.036 3.933 3.960 0.016 0.000 0.217 608 G HA3 -0.036 3.933 3.960 0.016 0.000 0.217 608 G C 1.346 176.187 174.900 -0.098 0.000 1.168 608 G CA 0.668 45.717 45.100 -0.085 0.000 0.771 608 G HN 1.007 nan 8.290 nan 0.000 0.551 609 G N -0.127 108.598 108.800 -0.126 0.000 2.408 609 G HA2 -0.106 3.863 3.960 0.016 0.000 0.217 609 G HA3 -0.106 3.863 3.960 0.016 0.000 0.217 609 G C 1.805 176.608 174.900 -0.163 0.000 1.150 609 G CA 1.017 46.039 45.100 -0.130 0.000 0.776 609 G HN 0.512 nan 8.290 nan 0.000 0.542 610 Q N -0.231 119.403 119.800 -0.277 0.000 2.050 610 Q HA -0.005 4.344 4.340 0.016 0.000 0.202 610 Q C 2.797 178.762 176.000 -0.058 0.000 0.980 610 Q CA 0.832 56.400 55.803 -0.393 0.000 0.840 610 Q CB -0.160 28.152 28.738 -0.709 0.000 0.898 610 Q HN 0.340 nan 8.270 nan 0.000 0.424 611 R N 0.369 120.835 120.500 -0.056 0.000 2.096 611 R HA -0.225 4.124 4.340 0.016 0.000 0.240 611 R C 2.308 178.607 176.300 -0.001 0.000 1.139 611 R CA 1.720 57.816 56.100 -0.006 0.000 0.952 611 R CB -0.182 30.102 30.300 -0.026 0.000 0.854 611 R HN 0.181 nan 8.270 nan 0.000 0.436 612 Q N 0.419 120.200 119.800 -0.032 0.000 2.170 612 Q HA -0.115 4.234 4.340 0.016 0.000 0.203 612 Q C 1.805 177.791 176.000 -0.024 0.000 0.976 612 Q CA 1.588 57.365 55.803 -0.044 0.000 0.858 612 Q CB 0.079 28.779 28.738 -0.064 0.000 0.907 612 Q HN 0.159 nan 8.270 nan 0.000 0.433 613 R N -0.804 119.711 120.500 0.025 0.000 2.119 613 R HA 0.018 4.367 4.340 0.016 0.000 0.222 613 R C 1.839 178.202 176.300 0.104 0.000 1.088 613 R CA 0.848 56.997 56.100 0.081 0.000 0.984 613 R CB -0.084 30.312 30.300 0.161 0.000 0.884 613 R HN 0.260 nan 8.270 nan 0.000 0.447 614 I N 0.574 121.217 120.570 0.122 0.000 2.252 614 I HA -0.155 4.025 4.170 0.016 0.000 0.245 614 I C 2.326 178.476 176.117 0.055 0.000 1.102 614 I CA 1.296 62.660 61.300 0.106 0.000 1.385 614 I CB -1.414 36.656 38.000 0.116 0.000 1.064 614 I HN 0.123 nan 8.210 nan 0.000 0.414 615 A N 1.027 123.860 122.820 0.023 0.000 1.933 615 A HA -0.158 4.172 4.320 0.016 0.000 0.218 615 A C 2.399 179.966 177.584 -0.029 0.000 1.175 615 A CA 1.396 53.427 52.037 -0.010 0.000 0.628 615 A CB -0.740 18.236 19.000 -0.039 0.000 0.814 615 A HN 0.373 nan 8.150 nan 0.000 0.444 616 I N -0.329 120.215 120.570 -0.043 0.000 2.202 616 I HA -0.253 3.926 4.170 0.016 0.000 0.242 616 I C 2.973 179.113 176.117 0.037 0.000 1.091 616 I CA 0.993 62.267 61.300 -0.042 0.000 1.368 616 I CB -0.323 37.650 38.000 -0.046 0.000 1.058 616 I HN 0.345 nan 8.210 nan 0.000 0.410 617 A N 0.830 123.680 122.820 0.049 0.000 1.908 617 A HA -0.266 4.063 4.320 0.016 0.000 0.218 617 A C 2.475 180.092 177.584 0.054 0.000 1.181 617 A CA 1.876 53.949 52.037 0.059 0.000 0.627 617 A CB -0.695 18.349 19.000 0.075 0.000 0.818 617 A HN 0.380 nan 8.150 nan 0.000 0.445 618 R N -0.239 120.290 120.500 0.047 0.000 2.081 618 R HA -0.094 4.255 4.340 0.016 0.000 0.235 618 R C 2.225 178.548 176.300 0.039 0.000 1.131 618 R CA 1.532 57.657 56.100 0.040 0.000 0.960 618 R CB -0.467 29.853 30.300 0.033 0.000 0.856 618 R HN 0.413 nan 8.270 nan 0.000 0.436 619 A N 1.167 124.009 122.820 0.038 0.000 2.019 619 A HA -0.073 4.257 4.320 0.016 0.000 0.219 619 A C 2.224 179.851 177.584 0.072 0.000 1.164 619 A CA 1.004 53.071 52.037 0.051 0.000 0.644 619 A CB -0.336 18.694 19.000 0.049 0.000 0.805 619 A HN 0.352 nan 8.150 nan 0.000 0.449 620 L N -0.989 120.281 121.223 0.078 0.000 2.109 620 L HA -0.092 4.258 4.340 0.016 0.000 0.207 620 L C 2.438 179.344 176.870 0.060 0.000 1.086 620 L CA 0.630 55.516 54.840 0.076 0.000 0.760 620 L CB -0.533 41.570 42.059 0.073 0.000 0.910 620 L HN 0.212 nan 8.230 nan 0.000 0.437 621 V N 0.289 120.235 119.914 0.053 0.000 2.307 621 V HA -0.287 3.842 4.120 0.016 0.000 0.245 621 V C 2.061 178.173 176.094 0.031 0.000 1.045 621 V CA 2.112 64.438 62.300 0.042 0.000 1.024 621 V CB -0.738 31.107 31.823 0.037 0.000 0.651 621 V HN 0.478 nan 8.190 nan 0.000 0.449 622 N N 0.210 118.927 118.700 0.029 0.000 2.096 622 N HA -0.266 4.483 4.740 0.016 0.000 0.195 622 N C 0.835 176.353 175.510 0.015 0.000 1.017 622 N CA 1.336 54.398 53.050 0.020 0.000 0.870 622 N CB -0.216 38.285 38.487 0.023 0.000 1.024 622 N HN 0.596 nan 8.380 nan 0.000 0.434 623 N N 0.081 118.796 118.700 0.025 0.000 2.671 623 N HA -0.116 4.633 4.740 0.016 0.000 0.261 623 N C -2.683 172.828 175.510 0.001 0.000 1.053 623 N CA -0.392 52.669 53.050 0.019 0.000 0.732 623 N CB -0.083 38.415 38.487 0.018 0.000 0.887 623 N HN 0.254 nan 8.380 nan 0.000 0.546 624 P HA 0.157 nan 4.420 nan 0.000 0.278 624 P C 0.188 177.471 177.300 -0.028 0.000 1.258 624 P CA -0.329 62.754 63.100 -0.028 0.000 0.811 624 P CB 0.796 32.482 31.700 -0.024 0.000 1.063 625 K N 0.197 120.565 120.400 -0.055 0.000 2.365 625 K HA 0.169 4.498 4.320 0.016 0.000 0.197 625 K C 0.457 177.035 176.600 -0.035 0.000 1.042 625 K CA 0.720 56.981 56.287 -0.042 0.000 0.987 625 K CB -0.047 32.423 32.500 -0.051 0.000 0.779 625 K HN 0.441 nan 8.250 nan 0.000 0.484 626 I N 1.828 122.371 120.570 -0.045 0.000 2.410 626 I HA 0.169 4.348 4.170 0.016 0.000 0.286 626 I C -1.247 174.871 176.117 0.001 0.000 1.009 626 I CA -1.005 60.281 61.300 -0.024 0.000 1.111 626 I CB 1.774 39.752 38.000 -0.037 0.000 1.262 626 I HN -0.156 nan 8.210 nan 0.000 0.443 627 L N 8.509 129.744 121.223 0.020 0.000 2.305 627 L HA 0.611 4.960 4.340 0.016 0.000 0.284 627 L C -0.798 176.135 176.870 0.104 0.000 1.013 627 L CA -0.213 54.669 54.840 0.071 0.000 0.819 627 L CB 1.158 43.252 42.059 0.060 0.000 1.227 627 L HN 0.394 nan 8.230 nan 0.000 0.417 628 I N 5.442 126.120 120.570 0.181 0.000 2.355 628 I HA 0.291 4.470 4.170 0.016 0.000 0.288 628 I C -0.994 175.358 176.117 0.391 0.000 0.999 628 I CA -0.442 60.984 61.300 0.210 0.000 1.163 628 I CB 1.082 39.165 38.000 0.137 0.000 1.316 628 I HN 0.375 nan 8.210 nan 0.000 0.454 629 F N 4.239 124.210 119.950 0.035 0.000 2.371 629 F HA 0.263 4.797 4.527 0.012 0.000 0.363 629 F C 0.447 176.271 175.800 0.040 0.000 1.122 629 F CA -0.995 57.027 58.000 0.036 0.000 1.129 629 F CB 0.672 39.693 39.000 0.035 0.000 1.173 629 F HN 0.356 nan 8.300 nan 0.000 0.489 630 D N 4.748 125.233 120.400 0.142 0.000 2.485 630 D HA 0.136 4.785 4.640 0.016 0.000 0.229 630 D C 0.103 176.438 176.300 0.059 0.000 1.101 630 D CA 0.092 54.152 54.000 0.100 0.000 0.906 630 D CB 0.186 41.036 40.800 0.084 0.000 1.019 630 D HN 0.512 nan 8.370 nan 0.000 0.516 631 E N 1.339 121.586 120.200 0.077 0.000 2.586 631 E HA -0.268 4.092 4.350 0.016 0.000 0.259 631 E C 0.816 177.422 176.600 0.010 0.000 1.107 631 E CA 0.750 57.179 56.400 0.049 0.000 0.754 631 E CB -1.786 27.933 29.700 0.031 0.000 1.335 631 E HN 0.561 nan 8.360 nan 0.000 0.411 632 A N 0.221 123.033 122.820 -0.013 0.000 1.969 632 A HA -0.125 4.205 4.320 0.016 0.000 0.218 632 A C 2.242 179.775 177.584 -0.084 0.000 1.169 632 A CA 2.089 54.041 52.037 -0.143 0.000 0.635 632 A CB -0.279 18.434 19.000 -0.479 0.000 0.810 632 A HN 0.444 nan 8.150 nan 0.000 0.445 633 T N -3.168 111.394 114.554 0.014 0.000 3.023 633 T HA 0.068 4.427 4.350 0.016 0.000 0.253 633 T C 1.626 176.331 174.700 0.008 0.000 1.038 633 T CA 0.902 63.021 62.100 0.032 0.000 0.962 633 T CB -0.312 68.626 68.868 0.117 0.000 1.018 633 T HN 0.549 nan 8.240 nan 0.000 0.521 634 S N 1.530 117.234 115.700 0.005 0.000 2.469 634 S HA 0.153 4.632 4.470 0.016 0.000 0.238 634 S C 1.985 176.552 174.600 -0.054 0.000 0.998 634 S CA 0.529 58.722 58.200 -0.011 0.000 0.957 634 S CB -0.517 62.685 63.200 0.003 0.000 0.764 634 S HN 0.699 nan 8.310 nan 0.000 0.514 635 A N -0.057 122.727 122.820 -0.060 0.000 2.343 635 A HA 0.564 4.894 4.320 0.016 0.000 0.223 635 A C 0.423 177.946 177.584 -0.100 0.000 1.214 635 A CA -0.370 51.618 52.037 -0.081 0.000 0.900 635 A CB -0.053 18.907 19.000 -0.067 0.000 0.942 635 A HN 0.403 nan 8.150 nan 0.000 0.507 636 L N 1.773 122.943 121.223 -0.089 0.000 2.397 636 L HA 0.265 4.615 4.340 0.016 0.000 0.271 636 L C 0.273 177.055 176.870 -0.147 0.000 1.148 636 L CA -0.291 54.496 54.840 -0.088 0.000 0.825 636 L CB 0.696 42.733 42.059 -0.037 0.000 1.117 636 L HN 0.515 nan 8.230 nan 0.000 0.456 637 D N 0.508 120.826 120.400 -0.137 0.000 2.368 637 D HA -0.061 4.589 4.640 0.016 0.000 0.240 637 D C 0.704 176.937 176.300 -0.111 0.000 1.169 637 D CA 0.040 53.930 54.000 -0.183 0.000 0.906 637 D CB 0.338 41.084 40.800 -0.091 0.000 1.187 637 D HN 0.403 nan 8.370 nan 0.000 0.435 638 Y N -0.460 119.845 120.300 0.009 0.000 2.151 638 Y HA -0.193 4.370 4.550 0.021 0.000 0.284 638 Y C 2.394 178.324 175.900 0.049 0.000 1.166 638 Y CA 1.667 59.776 58.100 0.015 0.000 1.163 638 Y CB -0.563 37.884 38.460 -0.021 0.000 0.974 638 Y HN 0.657 nan 8.280 nan 0.000 0.511 639 E N -0.251 120.064 120.200 0.192 0.000 2.051 639 E HA -0.184 4.176 4.350 0.016 0.000 0.192 639 E C 2.221 178.917 176.600 0.161 0.000 0.991 639 E CA 1.504 58.004 56.400 0.166 0.000 0.799 639 E CB -0.065 29.701 29.700 0.112 0.000 0.748 639 E HN 0.395 nan 8.360 nan 0.000 0.449 640 S N 0.536 116.299 115.700 0.105 0.000 2.368 640 S HA -0.178 4.301 4.470 0.016 0.000 0.225 640 S C 1.838 176.502 174.600 0.106 0.000 1.030 640 S CA 1.260 59.511 58.200 0.085 0.000 0.999 640 S CB -0.209 63.013 63.200 0.036 0.000 0.844 640 S HN 0.352 nan 8.310 nan 0.000 0.459 641 E N 0.064 120.336 120.200 0.120 0.000 2.106 641 E HA -0.224 4.136 4.350 0.016 0.000 0.192 641 E C 1.969 178.681 176.600 0.187 0.000 0.984 641 E CA 0.843 57.329 56.400 0.144 0.000 0.806 641 E CB -0.097 29.689 29.700 0.143 0.000 0.750 641 E HN 0.532 nan 8.360 nan 0.000 0.458 642 H N 0.147 119.276 119.070 0.098 0.000 2.352 642 H HA -0.106 4.458 4.556 0.012 0.000 0.299 642 H C 1.949 177.318 175.328 0.067 0.000 1.097 642 H CA 1.804 57.900 56.048 0.079 0.000 1.311 642 H CB -0.309 29.497 29.762 0.074 0.000 1.377 642 H HN 0.012 nan 8.280 nan 0.000 0.504 643 V N 0.485 120.425 119.914 0.043 0.000 2.287 643 V HA -0.282 3.847 4.120 0.016 0.000 0.248 643 V C 2.642 178.732 176.094 -0.008 0.000 1.053 643 V CA 2.148 64.439 62.300 -0.014 0.000 1.027 643 V CB -0.602 31.249 31.823 0.047 0.000 0.646 643 V HN 0.407 nan 8.190 nan 0.000 0.447 644 I N -0.856 119.744 120.570 0.050 0.000 2.226 644 I HA -0.251 3.928 4.170 0.016 0.000 0.245 644 I C 2.453 178.600 176.117 0.049 0.000 1.100 644 I CA 1.381 62.726 61.300 0.076 0.000 1.374 644 I CB -0.341 37.751 38.000 0.152 0.000 1.057 644 I HN 0.255 nan 8.210 nan 0.000 0.413 645 M N -0.195 119.430 119.600 0.042 0.000 2.319 645 M HA -0.090 4.399 4.480 0.016 0.000 0.265 645 M C 2.255 178.534 176.300 -0.035 0.000 1.068 645 M CA 1.410 56.723 55.300 0.022 0.000 1.118 645 M CB -1.200 31.445 32.600 0.075 0.000 1.395 645 M HN 0.166 nan 8.290 nan 0.000 0.435 646 R N 0.259 120.679 120.500 -0.133 0.000 2.115 646 R HA -0.064 4.285 4.340 0.016 0.000 0.230 646 R C 1.220 177.542 176.300 0.036 0.000 1.111 646 R CA 0.912 56.910 56.100 -0.170 0.000 0.976 646 R CB -0.119 29.998 30.300 -0.305 0.000 0.870 646 R HN 0.415 nan 8.270 nan 0.000 0.445 647 N N 0.122 118.867 118.700 0.076 0.000 2.398 647 N HA -0.057 4.692 4.740 0.016 0.000 0.188 647 N C 1.192 176.768 175.510 0.110 0.000 1.122 647 N CA 0.335 53.462 53.050 0.129 0.000 0.866 647 N CB 0.198 38.686 38.487 0.000 0.000 0.970 647 N HN 0.069 nan 8.380 nan 0.000 0.462 648 M N 1.339 121.010 119.600 0.118 0.000 2.358 648 M HA -0.124 4.365 4.480 0.016 0.000 0.264 648 M C 1.866 178.211 176.300 0.074 0.000 1.064 648 M CA 1.349 56.672 55.300 0.038 0.000 1.093 648 M CB -0.434 32.164 32.600 -0.004 0.000 1.401 648 M HN 0.282 nan 8.290 nan 0.000 0.440 649 H N -1.565 117.482 119.070 -0.038 0.000 2.462 649 H HA 0.013 4.578 4.556 0.014 0.000 0.292 649 H C 1.421 176.744 175.328 -0.009 0.000 1.049 649 H CA 1.410 57.444 56.048 -0.023 0.000 1.334 649 H CB -0.616 29.136 29.762 -0.017 0.000 1.404 649 H HN 0.404 nan 8.280 nan 0.000 0.544 650 K N 0.209 120.315 120.400 -0.489 0.000 2.211 650 K HA 0.184 4.513 4.320 0.016 0.000 0.201 650 K C 2.422 178.948 176.600 -0.123 0.000 1.052 650 K CA 0.563 56.651 56.287 -0.332 0.000 0.973 650 K CB 0.490 32.773 32.500 -0.361 0.000 0.766 650 K HN 0.163 nan 8.250 nan 0.000 0.466 651 I N 1.374 121.885 120.570 -0.097 0.000 2.252 651 I HA -0.267 3.912 4.170 0.016 0.000 0.245 651 I C 2.360 178.452 176.117 -0.043 0.000 1.102 651 I CA 0.999 62.268 61.300 -0.051 0.000 1.385 651 I CB -0.269 37.698 38.000 -0.056 0.000 1.064 651 I HN 0.317 nan 8.210 nan 0.000 0.414 652 C N 0.061 119.332 119.300 -0.049 0.000 2.625 652 C HA 0.223 4.692 4.460 0.016 0.000 0.285 652 C C 1.006 175.983 174.990 -0.022 0.000 1.279 652 C CA -0.974 58.020 59.018 -0.039 0.000 1.698 652 C CB -1.870 25.842 27.740 -0.047 0.000 1.821 652 C HN 0.119 nan 8.230 nan 0.000 0.600 653 K N 1.625 122.011 120.400 -0.023 0.000 2.395 653 K HA 0.370 4.699 4.320 0.016 0.000 0.283 653 K C 1.320 177.916 176.600 -0.007 0.000 1.068 653 K CA 1.102 57.381 56.287 -0.014 0.000 1.039 653 K CB 0.039 32.526 32.500 -0.021 0.000 0.924 653 K HN 0.779 nan 8.250 nan 0.000 0.468 654 G N 2.952 111.750 108.800 -0.003 0.000 2.143 654 G HA2 -0.324 3.645 3.960 0.016 0.000 0.248 654 G HA3 -0.324 3.645 3.960 0.016 0.000 0.248 654 G C -0.134 174.766 174.900 0.000 0.000 0.991 654 G CA 0.859 45.960 45.100 0.001 0.000 0.689 654 G HN 0.701 nan 8.290 nan 0.000 0.522 655 R N -2.156 118.341 120.500 -0.004 0.000 2.752 655 R HA 0.761 5.110 4.340 0.016 0.000 0.271 655 R C -0.939 175.355 176.300 -0.011 0.000 1.026 655 R CA -0.555 55.541 56.100 -0.007 0.000 0.901 655 R CB 0.479 30.773 30.300 -0.010 0.000 1.243 655 R HN 0.054 nan 8.270 nan 0.000 0.463 656 T N 1.063 115.611 114.554 -0.010 0.000 2.795 656 T HA 0.480 4.839 4.350 0.016 0.000 0.282 656 T C -0.798 173.887 174.700 -0.024 0.000 0.980 656 T CA -0.601 61.492 62.100 -0.010 0.000 1.012 656 T CB 1.473 70.345 68.868 0.006 0.000 0.936 656 T HN 0.297 nan 8.240 nan 0.000 0.457 657 V N 4.856 124.743 119.914 -0.045 0.000 2.409 657 V HA 0.490 4.620 4.120 0.016 0.000 0.291 657 V C -0.363 175.690 176.094 -0.068 0.000 1.020 657 V CA -0.765 61.481 62.300 -0.091 0.000 0.848 657 V CB 1.341 33.059 31.823 -0.175 0.000 0.990 657 V HN 0.784 nan 8.190 nan 0.000 0.430 658 I N 6.268 126.817 120.570 -0.036 0.000 2.362 658 I HA 0.520 4.699 4.170 0.016 0.000 0.289 658 I C -0.629 175.506 176.117 0.030 0.000 0.994 658 I CA -0.279 61.026 61.300 0.007 0.000 1.158 658 I CB 1.640 39.667 38.000 0.045 0.000 1.315 658 I HN 0.422 nan 8.210 nan 0.000 0.451 659 I N 7.287 127.874 120.570 0.028 0.000 2.411 659 I HA 0.394 4.574 4.170 0.016 0.000 0.284 659 I C -0.314 175.862 176.117 0.099 0.000 1.012 659 I CA -0.408 60.942 61.300 0.083 0.000 1.119 659 I CB 1.497 39.519 38.000 0.037 0.000 1.261 659 I HN 0.402 nan 8.210 nan 0.000 0.448 660 I N 6.020 126.664 120.570 0.123 0.000 2.337 660 I HA 0.518 4.697 4.170 0.016 0.000 0.291 660 I C 0.367 176.548 176.117 0.106 0.000 1.046 660 I CA 0.031 61.392 61.300 0.101 0.000 1.324 660 I CB 1.042 39.096 38.000 0.091 0.000 1.409 660 I HN 0.632 nan 8.210 nan 0.000 0.494 661 A N 4.620 127.499 122.820 0.098 0.000 2.414 661 A HA 0.794 5.124 4.320 0.016 0.000 0.306 661 A C 0.363 177.994 177.584 0.078 0.000 1.054 661 A CA -0.325 51.768 52.037 0.094 0.000 0.724 661 A CB 1.681 20.745 19.000 0.108 0.000 1.267 661 A HN 0.791 nan 8.150 nan 0.000 0.418 662 A N 1.365 124.221 122.820 0.060 0.000 1.997 662 A HA 0.201 4.530 4.320 0.016 0.000 0.212 662 A C 1.336 178.942 177.584 0.037 0.000 1.178 662 A CA 0.481 52.542 52.037 0.041 0.000 0.698 662 A CB -0.092 18.923 19.000 0.025 0.000 0.842 662 A HN 0.700 nan 8.150 nan 0.000 0.458 663 R N 0.914 121.446 120.500 0.052 0.000 2.248 663 R HA 0.284 4.633 4.340 0.016 0.000 0.337 663 R C 0.191 176.544 176.300 0.088 0.000 1.085 663 R CA -0.411 55.729 56.100 0.067 0.000 0.934 663 R CB 0.234 30.587 30.300 0.088 0.000 1.034 663 R HN 0.229 nan 8.270 nan 0.000 0.465 664 L N 2.941 124.209 121.223 0.075 0.000 2.079 664 L HA -0.206 4.143 4.340 0.016 0.000 0.210 664 L C 2.354 179.313 176.870 0.148 0.000 1.081 664 L CA 1.919 56.831 54.840 0.121 0.000 0.752 664 L CB -0.627 41.479 42.059 0.079 0.000 0.896 664 L HN 0.710 nan 8.230 nan 0.000 0.433 665 S N -2.628 113.139 115.700 0.112 0.000 2.440 665 S HA -0.194 4.285 4.470 0.016 0.000 0.238 665 S C 1.895 176.542 174.600 0.078 0.000 1.010 665 S CA 1.459 59.703 58.200 0.073 0.000 0.972 665 S CB -0.968 62.260 63.200 0.046 0.000 0.774 665 S HN 0.468 nan 8.310 nan 0.000 0.501 666 T N 2.425 117.046 114.554 0.112 0.000 2.746 666 T HA -0.054 4.305 4.350 0.016 0.000 0.267 666 T C 1.682 176.434 174.700 0.087 0.000 1.039 666 T CA 1.668 63.837 62.100 0.114 0.000 1.142 666 T CB -0.533 68.409 68.868 0.124 0.000 0.866 666 T HN 0.643 nan 8.240 nan 0.000 0.444 667 V N -0.905 119.065 119.914 0.093 0.000 3.444 667 V HA 0.408 4.537 4.120 0.016 0.000 0.308 667 V C 1.770 177.900 176.094 0.060 0.000 1.371 667 V CA -0.224 62.123 62.300 0.079 0.000 1.141 667 V CB -0.380 31.505 31.823 0.103 0.000 1.037 667 V HN 0.211 nan 8.190 nan 0.000 0.433 668 K N 1.867 122.271 120.400 0.006 0.000 2.113 668 K HA -0.175 4.154 4.320 0.016 0.000 0.208 668 K C 1.023 177.585 176.600 -0.063 0.000 1.047 668 K CA 2.232 58.437 56.287 -0.136 0.000 0.928 668 K CB -0.051 32.280 32.500 -0.283 0.000 0.716 668 K HN 0.675 nan 8.250 nan 0.000 0.446 669 N N -0.235 118.452 118.700 -0.022 0.000 2.279 669 N HA 0.127 4.876 4.740 0.016 0.000 0.226 669 N C -0.791 174.719 175.510 0.001 0.000 1.126 669 N CA -0.420 52.626 53.050 -0.008 0.000 0.846 669 N CB 1.021 39.503 38.487 -0.007 0.000 1.050 669 N HN 0.135 nan 8.380 nan 0.000 0.502 670 A N 0.328 123.152 122.820 0.008 0.000 2.445 670 A HA 0.065 4.394 4.320 0.016 0.000 0.242 670 A C 0.791 178.375 177.584 -0.001 0.000 1.075 670 A CA -0.192 51.847 52.037 0.003 0.000 0.777 670 A CB 0.400 19.406 19.000 0.011 0.000 1.013 670 A HN 0.218 nan 8.150 nan 0.000 0.493 671 D N 0.141 120.538 120.400 -0.005 0.000 2.178 671 D HA -0.046 4.603 4.640 0.016 0.000 0.202 671 D C 0.747 177.040 176.300 -0.012 0.000 0.974 671 D CA 1.387 55.383 54.000 -0.007 0.000 0.841 671 D CB 0.187 40.984 40.800 -0.005 0.000 0.953 671 D HN 0.540 nan 8.370 nan 0.000 0.478 672 R N 0.009 120.501 120.500 -0.014 0.000 2.548 672 R HA 0.447 4.797 4.340 0.016 0.000 0.280 672 R C -1.509 174.777 176.300 -0.023 0.000 1.061 672 R CA -0.477 55.609 56.100 -0.023 0.000 0.915 672 R CB 1.464 31.754 30.300 -0.017 0.000 1.210 672 R HN -0.148 nan 8.270 nan 0.000 0.442 673 I N 5.084 125.627 120.570 -0.045 0.000 2.354 673 I HA 0.336 4.516 4.170 0.016 0.000 0.292 673 I C -0.406 175.688 176.117 -0.038 0.000 0.989 673 I CA -0.900 60.379 61.300 -0.035 0.000 1.188 673 I CB 1.763 39.722 38.000 -0.069 0.000 1.342 673 I HN 0.439 nan 8.210 nan 0.000 0.457 674 I N 6.990 127.558 120.570 -0.003 0.000 2.336 674 I HA 0.251 4.431 4.170 0.016 0.000 0.292 674 I C -0.295 175.843 176.117 0.035 0.000 0.991 674 I CA -0.346 60.952 61.300 -0.004 0.000 1.227 674 I CB 1.717 39.701 38.000 -0.026 0.000 1.366 674 I HN 0.168 nan 8.210 nan 0.000 0.466 675 V N 7.157 127.095 119.914 0.041 0.000 2.328 675 V HA 0.422 4.552 4.120 0.016 0.000 0.278 675 V C 0.190 176.316 176.094 0.053 0.000 1.021 675 V CA -0.633 61.718 62.300 0.084 0.000 0.838 675 V CB 1.052 32.951 31.823 0.126 0.000 0.999 675 V HN 0.553 nan 8.190 nan 0.000 0.447 676 M N 4.187 123.818 119.600 0.052 0.000 2.277 676 M HA 0.592 5.082 4.480 0.016 0.000 0.350 676 M C -0.334 175.994 176.300 0.047 0.000 1.180 676 M CA -0.249 55.072 55.300 0.035 0.000 1.103 676 M CB 1.381 33.996 32.600 0.025 0.000 1.577 676 M HN 0.819 nan 8.290 nan 0.000 0.459 677 E N 1.975 122.197 120.200 0.037 0.000 2.311 677 E HA 0.301 4.660 4.350 0.016 0.000 0.281 677 E C -1.157 175.462 176.600 0.031 0.000 0.905 677 E CA -0.381 56.042 56.400 0.039 0.000 0.778 677 E CB 0.999 30.722 29.700 0.039 0.000 1.240 677 E HN 0.546 nan 8.360 nan 0.000 0.410 678 K N 3.507 123.927 120.400 0.034 0.000 3.071 678 K HA -0.243 4.087 4.320 0.016 0.000 0.262 678 K C 0.682 177.302 176.600 0.034 0.000 0.977 678 K CA 0.934 57.240 56.287 0.033 0.000 0.721 678 K CB -1.722 30.793 32.500 0.025 0.000 1.293 678 K HN 1.123 nan 8.250 nan 0.000 0.475 679 G N -0.380 108.442 108.800 0.038 0.000 2.143 679 G HA2 -0.344 3.625 3.960 0.016 0.000 0.249 679 G HA3 -0.344 3.625 3.960 0.016 0.000 0.249 679 G C -0.206 174.708 174.900 0.023 0.000 0.981 679 G CA 0.800 45.923 45.100 0.039 0.000 0.665 679 G HN 0.364 nan 8.290 nan 0.000 0.528 680 K N -0.368 120.042 120.400 0.016 0.000 2.318 680 K HA 0.642 4.971 4.320 0.016 0.000 0.249 680 K C 0.123 176.722 176.600 -0.001 0.000 0.942 680 K CA -1.129 55.162 56.287 0.007 0.000 0.808 680 K CB 2.000 34.507 32.500 0.012 0.000 1.189 680 K HN 0.133 nan 8.250 nan 0.000 0.428 681 I N 2.890 123.452 120.570 -0.014 0.000 2.329 681 I HA -0.034 4.145 4.170 0.016 0.000 0.295 681 I C 1.015 177.132 176.117 -0.002 0.000 1.109 681 I CA -0.108 61.183 61.300 -0.015 0.000 1.297 681 I CB 0.584 38.562 38.000 -0.036 0.000 1.433 681 I HN 0.451 nan 8.210 nan 0.000 0.509 682 V N 5.690 125.610 119.914 0.010 0.000 2.825 682 V HA 0.097 4.226 4.120 0.016 0.000 0.246 682 V C 0.772 176.875 176.094 0.015 0.000 1.068 682 V CA 1.286 63.596 62.300 0.016 0.000 1.088 682 V CB 0.002 31.840 31.823 0.025 0.000 0.733 682 V HN 0.740 nan 8.190 nan 0.000 0.468 683 E N -0.939 119.271 120.200 0.016 0.000 2.433 683 E HA 0.567 4.926 4.350 0.016 0.000 0.278 683 E C -1.085 175.506 176.600 -0.015 0.000 0.976 683 E CA -0.529 55.874 56.400 0.006 0.000 0.793 683 E CB 2.378 32.095 29.700 0.028 0.000 1.311 683 E HN 0.047 nan 8.360 nan 0.000 0.460 684 Q N 0.873 120.648 119.800 -0.041 0.000 2.527 684 Q HA 0.604 4.953 4.340 0.016 0.000 0.280 684 Q C -1.131 174.817 176.000 -0.087 0.000 0.977 684 Q CA -0.194 55.574 55.803 -0.058 0.000 0.837 684 Q CB 2.220 30.936 28.738 -0.038 0.000 1.454 684 Q HN 0.770 nan 8.270 nan 0.000 0.387 685 G N 2.026 110.765 108.800 -0.102 0.000 2.357 685 G HA2 0.031 4.000 3.960 0.016 0.000 0.289 685 G HA3 0.031 4.000 3.960 0.016 0.000 0.289 685 G C -1.568 173.254 174.900 -0.129 0.000 1.302 685 G CA -0.830 44.207 45.100 -0.105 0.000 0.936 685 G HN 0.495 nan 8.290 nan 0.000 0.513 686 K N -0.948 119.388 120.400 -0.106 0.000 2.180 686 K HA 0.347 4.676 4.320 0.016 0.000 0.251 686 K C 1.352 177.865 176.600 -0.144 0.000 1.014 686 K CA 0.068 56.304 56.287 -0.085 0.000 0.913 686 K CB 0.743 33.219 32.500 -0.041 0.000 1.008 686 K HN 0.723 nan 8.250 nan 0.000 0.490 687 H N 1.677 120.640 119.070 -0.179 0.000 2.319 687 H HA -0.162 4.403 4.556 0.015 0.000 0.297 687 H C 1.082 176.307 175.328 -0.171 0.000 1.097 687 H CA 2.106 58.035 56.048 -0.199 0.000 1.285 687 H CB 0.349 30.085 29.762 -0.043 0.000 1.368 687 H HN 0.427 nan 8.280 nan 0.000 0.495 688 K N -0.102 120.201 120.400 -0.162 0.000 2.217 688 K HA -0.085 4.244 4.320 0.016 0.000 0.202 688 K C 2.155 178.647 176.600 -0.180 0.000 1.051 688 K CA 1.287 57.459 56.287 -0.190 0.000 0.952 688 K CB 0.099 32.566 32.500 -0.055 0.000 0.736 688 K HN 0.546 nan 8.250 nan 0.000 0.453 689 E N 0.803 120.910 120.200 -0.156 0.000 2.152 689 E HA -0.113 4.246 4.350 0.016 0.000 0.192 689 E C 1.893 178.397 176.600 -0.160 0.000 0.983 689 E CA 0.710 57.031 56.400 -0.131 0.000 0.818 689 E CB 0.032 29.669 29.700 -0.105 0.000 0.758 689 E HN 0.221 nan 8.360 nan 0.000 0.467 690 L N 0.263 121.331 121.223 -0.258 0.000 2.240 690 L HA -0.115 4.235 4.340 0.016 0.000 0.211 690 L C 1.903 178.698 176.870 -0.126 0.000 1.106 690 L CA 0.217 54.900 54.840 -0.261 0.000 0.793 690 L CB 0.014 41.698 42.059 -0.626 0.000 0.927 690 L HN 0.145 nan 8.230 nan 0.000 0.446 691 L N -0.947 120.164 121.223 -0.186 0.000 2.492 691 L HA -0.001 4.348 4.340 0.016 0.000 0.223 691 L C 2.486 179.299 176.870 -0.095 0.000 1.132 691 L CA 1.119 55.873 54.840 -0.144 0.000 0.850 691 L CB -0.709 41.161 42.059 -0.315 0.000 0.966 691 L HN 0.083 nan 8.230 nan 0.000 0.454 692 S N -0.655 114.990 115.700 -0.091 0.000 2.400 692 S HA -0.078 4.402 4.470 0.016 0.000 0.232 692 S C 0.681 175.262 174.600 -0.032 0.000 1.025 692 S CA 0.883 59.049 58.200 -0.058 0.000 0.993 692 S CB -0.180 62.986 63.200 -0.057 0.000 0.808 692 S HN 0.404 nan 8.310 nan 0.000 0.478 693 E N 1.583 121.770 120.200 -0.023 0.000 2.046 693 E HA 0.170 4.529 4.350 0.016 0.000 0.279 693 E C -1.903 174.709 176.600 0.019 0.000 0.989 693 E CA -2.241 54.159 56.400 -0.001 0.000 0.798 693 E CB 1.040 30.742 29.700 0.003 0.000 1.086 693 E HN 0.216 nan 8.360 nan 0.000 0.399 694 P HA -0.156 nan 4.420 nan 0.000 0.221 694 P C 0.716 178.051 177.300 0.059 0.000 1.150 694 P CA 1.038 64.163 63.100 0.040 0.000 0.800 694 P CB 0.303 32.023 31.700 0.032 0.000 0.787 695 E N 0.185 120.411 120.200 0.043 0.000 2.489 695 E HA 0.071 4.430 4.350 0.016 0.000 0.193 695 E C 0.550 177.178 176.600 0.047 0.000 1.057 695 E CA -0.325 56.099 56.400 0.040 0.000 0.866 695 E CB -0.328 29.383 29.700 0.018 0.000 0.916 695 E HN 0.154 nan 8.360 nan 0.000 0.500 696 S N 0.335 116.075 115.700 0.067 0.000 2.593 696 S HA 0.040 4.519 4.470 0.016 0.000 0.269 696 S C 0.992 175.670 174.600 0.131 0.000 1.334 696 S CA -0.776 57.475 58.200 0.084 0.000 1.015 696 S CB 1.376 64.630 63.200 0.090 0.000 0.912 696 S HN 0.240 nan 8.310 nan 0.000 0.541 697 L N 1.328 122.631 121.223 0.132 0.000 2.083 697 L HA 0.015 4.365 4.340 0.016 0.000 0.209 697 L C 2.116 179.130 176.870 0.240 0.000 1.083 697 L CA 1.751 56.696 54.840 0.176 0.000 0.752 697 L CB -1.347 40.791 42.059 0.133 0.000 0.899 697 L HN 0.897 nan 8.230 nan 0.000 0.433 698 Y N -0.494 119.866 120.300 0.100 0.000 2.224 698 Y HA -0.249 4.308 4.550 0.013 0.000 0.289 698 Y C 2.614 178.581 175.900 0.111 0.000 1.146 698 Y CA 1.951 60.106 58.100 0.091 0.000 1.182 698 Y CB -0.231 38.251 38.460 0.037 0.000 0.983 698 Y HN 0.239 nan 8.280 nan 0.000 0.524 699 S N -0.689 115.141 115.700 0.217 0.000 2.368 699 S HA -0.229 4.251 4.470 0.016 0.000 0.224 699 S C 1.696 176.389 174.600 0.156 0.000 1.029 699 S CA 1.320 59.613 58.200 0.155 0.000 0.988 699 S CB -0.777 62.503 63.200 0.133 0.000 0.838 699 S HN 0.717 nan 8.310 nan 0.000 0.462 700 Y N 2.294 122.621 120.300 0.044 0.000 2.181 700 Y HA -0.091 4.468 4.550 0.016 0.000 0.288 700 Y C 1.793 177.693 175.900 0.001 0.000 1.146 700 Y CA 1.313 59.428 58.100 0.025 0.000 1.164 700 Y CB -0.488 37.985 38.460 0.022 0.000 0.982 700 Y HN 0.141 nan 8.280 nan 0.000 0.515 701 L N -1.125 119.993 121.223 -0.175 0.000 2.056 701 L HA -0.214 4.135 4.340 0.016 0.000 0.207 701 L C 2.371 179.098 176.870 -0.238 0.000 1.078 701 L CA 1.745 56.413 54.840 -0.286 0.000 0.749 701 L CB -0.928 41.040 42.059 -0.151 0.000 0.901 701 L HN 0.313 nan 8.230 nan 0.000 0.433 702 Y N 0.884 120.998 120.300 -0.311 0.000 2.165 702 Y HA -0.274 4.283 4.550 0.013 0.000 0.286 702 Y C 2.651 178.460 175.900 -0.151 0.000 1.155 702 Y CA 1.537 59.492 58.100 -0.242 0.000 1.164 702 Y CB -0.036 38.282 38.460 -0.237 0.000 0.978 702 Y HN 0.171 nan 8.280 nan 0.000 0.513 703 Q N 0.134 119.907 119.800 -0.044 0.000 2.488 703 Q HA -0.047 4.302 4.340 0.016 0.000 0.211 703 Q C 2.090 177.976 176.000 -0.190 0.000 0.967 703 Q CA 0.868 56.617 55.803 -0.090 0.000 0.926 703 Q CB -0.087 28.669 28.738 0.030 0.000 0.992 703 Q HN 0.584 nan 8.270 nan 0.000 0.506 704 L N 0.075 121.139 121.223 -0.265 0.000 2.418 704 L HA -0.022 4.327 4.340 0.016 0.000 0.218 704 L C 0.709 177.448 176.870 -0.219 0.000 1.125 704 L CA 0.126 54.812 54.840 -0.256 0.000 0.835 704 L CB 0.047 41.904 42.059 -0.336 0.000 0.953 704 L HN 0.107 nan 8.230 nan 0.000 0.454 705 Q N 1.018 120.653 119.800 -0.275 0.000 2.282 705 Q HA -0.006 4.343 4.340 0.016 0.000 0.276 705 Q C 0.362 176.235 176.000 -0.212 0.000 1.198 705 Q CA 0.360 56.008 55.803 -0.259 0.000 0.943 705 Q CB 0.079 28.579 28.738 -0.397 0.000 1.275 705 Q HN 0.217 nan 8.270 nan 0.000 0.424 706 S N 2.634 118.250 115.700 -0.139 0.000 3.530 706 S HA -0.137 4.342 4.470 0.016 0.000 0.618 706 S C -1.079 173.464 174.600 -0.095 0.000 0.591 706 S CA 0.396 58.534 58.200 -0.103 0.000 1.420 706 S CB -0.345 62.796 63.200 -0.097 0.000 0.954 706 S HN 0.773 nan 8.310 nan 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