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_D 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 0.000 176.310 176.300 0.017 0.000 2.045 467 D CA 0.000 54.010 54.000 0.017 0.000 0.868 467 D CB 0.000 40.816 40.800 0.027 0.000 0.688 468 I N 2.032 122.618 120.570 0.027 0.000 2.352 468 I HA 0.348 4.518 4.170 -0.001 0.000 0.290 468 I C -0.483 175.661 176.117 0.044 0.000 1.036 468 I CA 0.501 61.815 61.300 0.025 0.000 1.336 468 I CB 1.275 39.315 38.000 0.066 0.000 1.407 468 I HN -0.097 nan 8.210 nan 0.000 0.497 469 T N 6.109 120.643 114.554 -0.035 0.000 2.848 469 T HA 0.526 4.876 4.350 -0.001 0.000 0.285 469 T C -0.636 173.990 174.700 -0.123 0.000 0.995 469 T CA -0.477 61.625 62.100 0.003 0.000 0.970 469 T CB 1.074 69.934 68.868 -0.013 0.000 0.976 469 T HN 0.091 nan 8.240 nan 0.000 0.441 470 F N 2.206 122.159 119.950 0.005 0.000 2.426 470 F HA 0.508 5.034 4.527 -0.001 0.000 0.348 470 F C 0.909 176.714 175.800 0.009 0.000 1.124 470 F CA -0.921 57.083 58.000 0.006 0.000 1.008 470 F CB 1.423 40.425 39.000 0.004 0.000 1.139 470 F HN 0.138 nan 8.300 nan 0.000 0.452 471 R N 3.321 123.897 120.500 0.127 0.000 2.360 471 R HA 0.255 4.594 4.340 -0.001 0.000 0.318 471 R C -0.386 175.967 176.300 0.090 0.000 0.950 471 R CA -0.732 55.420 56.100 0.087 0.000 0.837 471 R CB 1.068 31.391 30.300 0.039 0.000 1.165 471 R HN 0.680 nan 8.270 nan 0.000 0.458 472 N N 2.100 120.851 118.700 0.086 0.000 2.707 472 N HA -0.220 4.520 4.740 -0.001 0.000 0.253 472 N C -0.243 175.321 175.510 0.089 0.000 0.998 472 N CA 0.909 54.002 53.050 0.073 0.000 0.751 472 N CB -0.758 37.759 38.487 0.051 0.000 0.920 472 N HN 0.535 nan 8.380 nan 0.000 0.539 473 I N 0.582 121.229 120.570 0.127 0.000 2.533 473 I HA 0.088 4.257 4.170 -0.001 0.000 0.284 473 I C 1.108 177.303 176.117 0.131 0.000 1.109 473 I CA 0.355 61.748 61.300 0.156 0.000 1.412 473 I CB 0.564 38.723 38.000 0.265 0.000 1.396 473 I HN 0.091 nan 8.210 nan 0.000 0.543 474 R N 6.888 127.466 120.500 0.130 0.000 2.513 474 R HA 0.459 4.799 4.340 -0.001 0.000 0.301 474 R C -1.904 174.502 176.300 0.176 0.000 0.968 474 R CA -0.567 55.605 56.100 0.120 0.000 0.872 474 R CB 1.869 32.210 30.300 0.068 0.000 1.177 474 R HN 0.436 nan 8.270 nan 0.000 0.444 475 F N 4.678 124.621 119.950 -0.011 0.000 2.569 475 F HA 0.546 5.073 4.527 -0.000 0.000 0.312 475 F C -1.229 174.515 175.800 -0.094 0.000 1.109 475 F CA -0.716 57.249 58.000 -0.058 0.000 0.919 475 F CB 1.339 40.289 39.000 -0.082 0.000 1.211 475 F HN 0.553 nan 8.300 nan 0.000 0.446 476 R N 3.740 123.530 120.500 -1.182 0.000 2.771 476 R HA 0.421 4.760 4.340 -0.001 0.000 0.274 476 R C -0.933 174.528 176.300 -1.398 0.000 0.987 476 R CA -0.722 54.758 56.100 -1.033 0.000 0.908 476 R CB 1.219 31.280 30.300 -0.398 0.000 1.213 476 R HN 0.695 nan 8.270 nan 0.000 0.468 477 Y N 0.855 120.696 120.300 -0.765 0.000 2.184 477 Y HA 0.102 4.652 4.550 -0.001 0.000 0.290 477 Y C 0.428 176.200 175.900 -0.212 0.000 1.129 477 Y CA 1.305 59.132 58.100 -0.456 0.000 1.144 477 Y CB 0.246 38.546 38.460 -0.267 0.000 0.995 477 Y HN 0.371 nan 8.280 nan 0.000 0.513 478 K N -0.922 119.466 120.400 -0.020 0.000 2.211 478 K HA 0.252 4.572 4.320 -0.001 0.000 0.237 478 K C -1.891 174.679 176.600 -0.050 0.000 1.002 478 K CA -1.993 54.291 56.287 -0.004 0.000 0.885 478 K CB 0.585 33.093 32.500 0.014 0.000 1.136 478 K HN -0.332 nan 8.250 nan 0.000 0.448 479 P HA -0.114 nan 4.420 nan 0.000 0.220 479 P C -0.098 177.183 177.300 -0.030 0.000 1.148 479 P CA 1.227 64.311 63.100 -0.026 0.000 0.803 479 P CB 0.297 31.994 31.700 -0.004 0.000 0.782 480 D N -1.828 118.559 120.400 -0.023 0.000 2.395 480 D HA 0.055 4.694 4.640 -0.001 0.000 0.213 480 D C 0.182 176.467 176.300 -0.025 0.000 1.110 480 D CA -0.014 53.974 54.000 -0.020 0.000 0.835 480 D CB -0.146 40.648 40.800 -0.010 0.000 0.965 480 D HN -0.101 nan 8.370 nan 0.000 0.505 481 S N 1.270 116.948 115.700 -0.036 0.000 2.568 481 S HA 0.189 4.658 4.470 -0.001 0.000 0.282 481 S C -2.275 172.299 174.600 -0.043 0.000 1.338 481 S CA -1.039 57.140 58.200 -0.035 0.000 1.045 481 S CB 0.645 63.821 63.200 -0.040 0.000 0.873 481 S HN 0.030 nan 8.310 nan 0.000 0.516 482 P HA 0.081 nan 4.420 nan 0.000 0.269 482 P C -0.629 176.651 177.300 -0.033 0.000 1.215 482 P CA -0.401 62.687 63.100 -0.021 0.000 0.780 482 P CB 0.238 31.936 31.700 -0.004 0.000 0.898 483 V N 4.079 123.975 119.914 -0.030 0.000 2.458 483 V HA -0.083 4.037 4.120 -0.001 0.000 0.287 483 V C 1.856 177.954 176.094 0.006 0.000 1.009 483 V CA 0.534 62.815 62.300 -0.032 0.000 1.091 483 V CB -0.287 31.528 31.823 -0.013 0.000 0.960 483 V HN 0.430 nan 8.190 nan 0.000 0.476 484 I N 5.029 125.610 120.570 0.018 0.000 2.364 484 I HA 0.136 4.306 4.170 -0.001 0.000 0.241 484 I C 0.735 176.918 176.117 0.110 0.000 1.082 484 I CA 1.161 62.522 61.300 0.101 0.000 1.401 484 I CB -0.225 37.900 38.000 0.209 0.000 1.126 484 I HN 0.369 nan 8.210 nan 0.000 0.429 485 L N 1.703 123.009 121.223 0.137 0.000 2.296 485 L HA 0.381 4.721 4.340 -0.001 0.000 0.286 485 L C -0.585 176.335 176.870 0.083 0.000 1.023 485 L CA -0.344 54.562 54.840 0.110 0.000 0.812 485 L CB 1.648 43.787 42.059 0.133 0.000 1.223 485 L HN 0.033 nan 8.230 nan 0.000 0.421 486 D N 4.265 124.697 120.400 0.054 0.000 2.481 486 D HA 0.102 4.742 4.640 -0.001 0.000 0.246 486 D C 0.140 176.463 176.300 0.038 0.000 1.109 486 D CA -0.162 53.864 54.000 0.043 0.000 0.845 486 D CB 1.066 41.884 40.800 0.030 0.000 1.160 486 D HN 0.594 nan 8.370 nan 0.000 0.534 487 N N 3.064 121.792 118.700 0.046 0.000 2.714 487 N HA -0.241 4.498 4.740 -0.001 0.000 0.252 487 N C -0.284 175.251 175.510 0.040 0.000 1.014 487 N CA 0.138 53.214 53.050 0.043 0.000 0.735 487 N CB -0.890 37.616 38.487 0.031 0.000 0.924 487 N HN 0.503 nan 8.380 nan 0.000 0.540 488 I N -0.591 120.008 120.570 0.049 0.000 2.342 488 I HA 0.379 4.549 4.170 -0.001 0.000 0.291 488 I C -0.523 175.633 176.117 0.064 0.000 1.010 488 I CA -0.398 60.916 61.300 0.023 0.000 1.308 488 I CB 1.110 39.084 38.000 -0.043 0.000 1.400 488 I HN 0.010 nan 8.210 nan 0.000 0.488 489 N N 7.042 125.769 118.700 0.044 0.000 2.399 489 N HA 0.615 5.354 4.740 -0.001 0.000 0.280 489 N C -1.679 173.868 175.510 0.061 0.000 1.008 489 N CA -0.419 52.678 53.050 0.078 0.000 0.894 489 N CB 2.289 40.809 38.487 0.055 0.000 1.273 489 N HN 0.601 nan 8.380 nan 0.000 0.486 490 L N 1.103 122.404 121.223 0.129 0.000 2.482 490 L HA 0.472 4.812 4.340 -0.001 0.000 0.263 490 L C -1.132 175.838 176.870 0.167 0.000 0.957 490 L CA -0.225 54.678 54.840 0.106 0.000 0.836 490 L CB 2.136 44.200 42.059 0.009 0.000 1.324 490 L HN 0.336 nan 8.230 nan 0.000 0.406 491 S N 5.413 121.172 115.700 0.099 0.000 2.659 491 S HA 0.702 5.172 4.470 -0.001 0.000 0.312 491 S C -0.744 173.895 174.600 0.066 0.000 1.114 491 S CA -0.304 57.947 58.200 0.085 0.000 1.063 491 S CB 0.928 64.159 63.200 0.051 0.000 0.996 491 S HN 0.452 nan 8.310 nan 0.000 0.478 492 I N 3.177 123.792 120.570 0.075 0.000 2.382 492 I HA 0.371 4.541 4.170 -0.001 0.000 0.286 492 I C 0.195 176.333 176.117 0.035 0.000 1.002 492 I CA -0.640 60.691 61.300 0.052 0.000 1.135 492 I CB 1.353 39.392 38.000 0.065 0.000 1.288 492 I HN 0.387 nan 8.210 nan 0.000 0.448 493 K N 6.149 126.562 120.400 0.021 0.000 2.202 493 K HA 0.171 4.491 4.320 -0.001 0.000 0.264 493 K C 0.007 176.613 176.600 0.010 0.000 1.010 493 K CA -0.429 55.867 56.287 0.014 0.000 0.940 493 K CB 1.008 33.514 32.500 0.009 0.000 0.983 493 K HN 0.614 nan 8.250 nan 0.000 0.475 494 Q N 1.526 121.331 119.800 0.009 0.000 2.330 494 Q HA 0.090 4.430 4.340 -0.001 0.000 0.279 494 Q C 0.413 176.413 176.000 0.000 0.000 1.024 494 Q CA 1.332 57.138 55.803 0.005 0.000 0.900 494 Q CB 0.301 29.043 28.738 0.008 0.000 1.221 494 Q HN 0.902 nan 8.270 nan 0.000 0.396 495 G N 2.752 111.548 108.800 -0.006 0.000 2.141 495 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.242 495 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.242 495 G C -0.426 174.469 174.900 -0.009 0.000 0.982 495 G CA 0.143 45.239 45.100 -0.008 0.000 0.662 495 G HN 0.633 nan 8.290 nan 0.000 0.527 496 E N -0.192 120.002 120.200 -0.010 0.000 2.191 496 E HA 0.503 4.853 4.350 -0.001 0.000 0.278 496 E C -0.219 176.369 176.600 -0.020 0.000 0.972 496 E CA -0.801 55.594 56.400 -0.010 0.000 0.804 496 E CB 2.420 32.118 29.700 -0.003 0.000 1.110 496 E HN 0.073 nan 8.360 nan 0.000 0.394 497 V N 5.090 124.992 119.914 -0.020 0.000 2.364 497 V HA 0.204 4.324 4.120 -0.001 0.000 0.272 497 V C -0.045 176.040 176.094 -0.014 0.000 1.036 497 V CA -0.432 61.850 62.300 -0.031 0.000 0.880 497 V CB 0.527 32.332 31.823 -0.031 0.000 0.991 497 V HN 0.507 nan 8.190 nan 0.000 0.460 498 I N 4.302 124.865 120.570 -0.013 0.000 2.404 498 I HA 0.541 4.711 4.170 -0.001 0.000 0.293 498 I C 0.711 176.839 176.117 0.018 0.000 0.992 498 I CA -0.188 61.114 61.300 0.003 0.000 1.149 498 I CB 1.572 39.574 38.000 0.004 0.000 1.315 498 I HN 0.645 nan 8.210 nan 0.000 0.446 499 G N 6.758 115.580 108.800 0.037 0.000 2.343 499 G HA2 0.709 4.668 3.960 -0.001 0.000 0.319 499 G HA3 0.709 4.668 3.960 -0.001 0.000 0.319 499 G C -0.616 174.323 174.900 0.066 0.000 1.126 499 G CA -0.398 44.742 45.100 0.067 0.000 0.889 499 G HN 0.495 nan 8.290 nan 0.000 0.457 500 I N 2.495 123.108 120.570 0.071 0.000 2.389 500 I HA 0.423 4.593 4.170 -0.001 0.000 0.288 500 I C 0.042 176.210 176.117 0.086 0.000 0.999 500 I CA -0.967 60.371 61.300 0.063 0.000 1.129 500 I CB 1.831 39.854 38.000 0.038 0.000 1.288 500 I HN 0.377 nan 8.210 nan 0.000 0.444 501 V N 2.597 122.571 119.914 0.099 0.000 3.126 501 V HA 1.128 5.247 4.120 -0.001 0.000 0.314 501 V C -0.137 176.012 176.094 0.092 0.000 1.138 501 V CA -0.516 61.847 62.300 0.106 0.000 1.034 501 V CB 1.709 33.617 31.823 0.141 0.000 1.075 501 V HN 0.985 nan 8.190 nan 0.000 0.442 502 G N 0.781 109.631 108.800 0.082 0.000 2.350 502 G HA2 0.297 4.257 3.960 -0.001 0.000 0.304 502 G HA3 0.297 4.257 3.960 -0.001 0.000 0.304 502 G C -1.099 173.841 174.900 0.066 0.000 1.421 502 G CA -1.086 44.060 45.100 0.076 0.000 0.934 502 G HN 0.940 nan 8.290 nan 0.000 0.632 503 R N -0.079 120.461 120.500 0.068 0.000 2.817 503 R HA 0.337 4.677 4.340 -0.001 0.000 0.264 503 R C 1.143 177.473 176.300 0.050 0.000 1.009 503 R CA 0.561 56.697 56.100 0.060 0.000 1.133 503 R CB 0.425 30.763 30.300 0.062 0.000 1.013 503 R HN 0.609 nan 8.270 nan 0.000 0.453 504 S N 0.680 116.406 115.700 0.043 0.000 2.544 504 S HA 0.176 4.646 4.470 -0.001 0.000 0.290 504 S C 1.095 175.718 174.600 0.037 0.000 1.276 504 S CA 0.805 59.028 58.200 0.038 0.000 1.075 504 S CB 0.179 63.397 63.200 0.029 0.000 0.849 504 S HN 0.822 nan 8.310 nan 0.000 0.494 505 G N 3.162 111.986 108.800 0.041 0.000 2.141 505 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.242 505 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.242 505 G C 0.782 175.713 174.900 0.051 0.000 0.982 505 G CA 0.735 45.861 45.100 0.043 0.000 0.662 505 G HN 1.527 nan 8.290 nan 0.000 0.527 506 S N -0.995 114.737 115.700 0.053 0.000 2.496 506 S HA 0.432 4.902 4.470 -0.001 0.000 0.224 506 S C 1.998 176.633 174.600 0.058 0.000 0.996 506 S CA 1.343 59.575 58.200 0.053 0.000 0.927 506 S CB 0.440 63.671 63.200 0.051 0.000 0.774 506 S HN 2.303 nan 8.310 nan 0.000 0.524 507 G N 1.068 109.911 108.800 0.070 0.000 2.164 507 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.154 507 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.154 507 G C 0.666 175.605 174.900 0.064 0.000 1.014 507 G CA 0.102 45.252 45.100 0.083 0.000 0.683 507 G HN 0.433 nan 8.290 nan 0.000 0.500 508 K N 0.698 121.134 120.400 0.060 0.000 2.002 508 K HA -0.012 4.308 4.320 -0.001 0.000 0.209 508 K C 2.554 179.193 176.600 0.065 0.000 1.048 508 K CA 1.730 58.047 56.287 0.050 0.000 0.930 508 K CB -0.281 32.253 32.500 0.057 0.000 0.714 508 K HN 0.252 nan 8.250 nan 0.000 0.438 509 S N 0.614 116.370 115.700 0.093 0.000 2.402 509 S HA -0.098 4.372 4.470 -0.001 0.000 0.229 509 S C 1.998 176.688 174.600 0.150 0.000 1.021 509 S CA 1.522 59.796 58.200 0.123 0.000 0.974 509 S CB -0.306 62.975 63.200 0.135 0.000 0.800 509 S HN 0.341 nan 8.310 nan 0.000 0.484 510 T N 2.528 117.176 114.554 0.157 0.000 2.746 510 T HA -0.036 4.313 4.350 -0.001 0.000 0.267 510 T C 1.731 176.446 174.700 0.025 0.000 1.039 510 T CA 0.899 63.087 62.100 0.148 0.000 1.142 510 T CB -0.392 68.599 68.868 0.204 0.000 0.866 510 T HN 0.156 nan 8.240 nan 0.000 0.444 511 L N 1.520 122.749 121.223 0.011 0.000 2.083 511 L HA -0.105 4.235 4.340 -0.001 0.000 0.209 511 L C 2.762 179.658 176.870 0.043 0.000 1.083 511 L CA 1.901 56.708 54.840 -0.054 0.000 0.752 511 L CB -0.783 41.186 42.059 -0.149 0.000 0.899 511 L HN 0.445 nan 8.230 nan 0.000 0.433 512 T N -4.833 109.758 114.554 0.062 0.000 3.043 512 T HA -0.089 4.261 4.350 -0.001 0.000 0.263 512 T C 1.865 176.597 174.700 0.054 0.000 1.094 512 T CA 0.595 62.742 62.100 0.079 0.000 1.127 512 T CB -0.247 68.665 68.868 0.074 0.000 0.905 512 T HN 0.253 nan 8.240 nan 0.000 0.490 513 K N 0.876 121.334 120.400 0.097 0.000 2.148 513 K HA 0.168 4.488 4.320 -0.001 0.000 0.204 513 K C 2.040 178.639 176.600 -0.002 0.000 1.050 513 K CA 0.941 57.307 56.287 0.133 0.000 0.942 513 K CB -0.323 32.417 32.500 0.401 0.000 0.724 513 K HN 0.372 nan 8.250 nan 0.000 0.446 514 L N 0.580 121.799 121.223 -0.007 0.000 2.291 514 L HA -0.079 4.260 4.340 -0.001 0.000 0.214 514 L C 1.997 178.837 176.870 -0.050 0.000 1.120 514 L CA 0.713 55.532 54.840 -0.035 0.000 0.799 514 L CB -0.330 41.750 42.059 0.036 0.000 0.925 514 L HN 0.162 nan 8.230 nan 0.000 0.446 515 I N -0.497 120.066 120.570 -0.012 0.000 2.617 515 I HA -0.204 3.966 4.170 -0.001 0.000 0.256 515 I C 1.981 178.004 176.117 -0.157 0.000 1.167 515 I CA 1.002 62.266 61.300 -0.060 0.000 1.469 515 I CB -0.063 37.951 38.000 0.023 0.000 1.098 515 I HN 0.323 nan 8.210 nan 0.000 0.436 516 Q N 0.461 120.096 119.800 -0.275 0.000 2.319 516 Q HA 0.139 4.478 4.340 -0.001 0.000 0.202 516 Q C 0.249 176.026 176.000 -0.372 0.000 0.896 516 Q CA -0.197 55.339 55.803 -0.446 0.000 0.942 516 Q CB 0.335 28.513 28.738 -0.933 0.000 1.083 516 Q HN 0.208 nan 8.270 nan 0.000 0.510 517 R N 0.231 120.602 120.500 -0.215 0.000 3.188 517 R HA -0.219 4.120 4.340 -0.001 0.000 0.247 517 R C -0.327 175.962 176.300 -0.019 0.000 0.918 517 R CA -0.146 55.902 56.100 -0.087 0.000 0.629 517 R CB -1.147 29.132 30.300 -0.036 0.000 1.087 517 R HN 0.204 nan 8.270 nan 0.000 0.462 518 F N -0.544 119.351 119.950 -0.093 0.000 2.163 518 F HA 0.036 4.563 4.527 -0.001 0.000 0.297 518 F C 0.964 176.469 175.800 -0.490 0.000 1.094 518 F CA 1.117 58.943 58.000 -0.289 0.000 1.290 518 F CB -0.159 38.674 39.000 -0.279 0.000 1.017 518 F HN 0.155 nan 8.300 nan 0.000 0.483 519 Y N -1.270 119.142 120.300 0.186 0.000 2.665 519 Y HA 0.542 5.091 4.550 -0.000 0.000 0.336 519 Y C -0.415 175.520 175.900 0.058 0.000 1.085 519 Y CA -2.419 55.775 58.100 0.156 0.000 1.096 519 Y CB 1.089 39.699 38.460 0.249 0.000 1.301 519 Y HN -0.200 nan 8.280 nan 0.000 0.493 520 I N -0.212 120.574 120.570 0.360 0.000 2.498 520 I HA 0.678 4.848 4.170 -0.001 0.000 0.290 520 I C -2.938 173.390 176.117 0.352 0.000 1.032 520 I CA -2.559 58.880 61.300 0.233 0.000 1.073 520 I CB 1.627 39.719 38.000 0.152 0.000 1.251 520 I HN 0.217 nan 8.210 nan 0.000 0.426 521 P HA 0.082 nan 4.420 nan 0.000 0.269 521 P C 0.070 177.478 177.300 0.180 0.000 1.215 521 P CA -0.049 63.240 63.100 0.315 0.000 0.780 521 P CB 0.757 32.577 31.700 0.199 0.000 0.898 522 E N 1.101 121.377 120.200 0.127 0.000 2.216 522 E HA -0.051 4.299 4.350 -0.001 0.000 0.192 522 E C 0.479 177.114 176.600 0.060 0.000 0.988 522 E CA 0.356 56.795 56.400 0.066 0.000 0.834 522 E CB 0.201 29.914 29.700 0.021 0.000 0.772 522 E HN 0.367 nan 8.360 nan 0.000 0.479 523 N N -0.301 118.442 118.700 0.072 0.000 2.494 523 N HA 0.389 5.129 4.740 -0.001 0.000 0.270 523 N C -0.643 174.910 175.510 0.072 0.000 1.285 523 N CA 0.472 53.557 53.050 0.060 0.000 0.812 523 N CB 2.217 40.731 38.487 0.046 0.000 1.557 523 N HN 0.250 nan 8.380 nan 0.000 0.487 524 G N 1.174 110.008 108.800 0.056 0.000 2.712 524 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.683 524 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.683 524 G C -1.659 173.266 174.900 0.041 0.000 1.320 524 G CA -0.662 44.472 45.100 0.057 0.000 0.847 524 G HN 0.598 nan 8.290 nan 0.000 0.553 525 Q N -1.693 118.120 119.800 0.022 0.000 2.397 525 Q HA 0.710 5.049 4.340 -0.001 0.000 0.275 525 Q C -0.371 175.570 176.000 -0.099 0.000 1.090 525 Q CA -0.808 54.982 55.803 -0.022 0.000 0.809 525 Q CB 2.683 31.409 28.738 -0.021 0.000 1.362 525 Q HN 0.875 nan 8.270 nan 0.000 0.431 526 V N 2.507 122.322 119.914 -0.165 0.000 2.417 526 V HA 0.596 4.715 4.120 -0.001 0.000 0.291 526 V C -0.985 174.979 176.094 -0.216 0.000 1.024 526 V CA -0.673 61.415 62.300 -0.353 0.000 0.861 526 V CB 1.172 32.724 31.823 -0.452 0.000 0.985 526 V HN 0.551 nan 8.190 nan 0.000 0.436 527 L N 5.777 126.869 121.223 -0.218 0.000 2.386 527 L HA 0.630 4.970 4.340 -0.001 0.000 0.271 527 L C -0.600 176.237 176.870 -0.055 0.000 0.993 527 L CA -0.065 54.721 54.840 -0.090 0.000 0.819 527 L CB 2.063 44.081 42.059 -0.068 0.000 1.294 527 L HN 0.475 nan 8.230 nan 0.000 0.414 528 I N 2.348 122.952 120.570 0.057 0.000 2.382 528 I HA 0.276 4.445 4.170 -0.001 0.000 0.286 528 I C -0.228 176.005 176.117 0.193 0.000 1.002 528 I CA -0.494 60.879 61.300 0.122 0.000 1.135 528 I CB 1.509 39.617 38.000 0.180 0.000 1.288 528 I HN 0.676 nan 8.210 nan 0.000 0.448 529 D N 5.517 125.975 120.400 0.096 0.000 2.686 529 D HA -0.210 4.430 4.640 -0.001 0.000 0.235 529 D C 1.081 177.274 176.300 -0.177 0.000 1.160 529 D CA 1.621 55.645 54.000 0.040 0.000 0.645 529 D CB -0.686 40.213 40.800 0.164 0.000 1.039 529 D HN 1.099 nan 8.370 nan 0.000 0.423 530 G N -0.437 108.260 108.800 -0.172 0.000 2.179 530 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.260 530 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.260 530 G C 0.121 174.824 174.900 -0.328 0.000 0.977 530 G CA 0.396 45.335 45.100 -0.268 0.000 0.641 530 G HN 0.711 nan 8.290 nan 0.000 0.533 531 H N 0.941 120.001 119.070 -0.017 0.000 2.556 531 H HA 0.467 5.023 4.556 -0.001 0.000 0.310 531 H C -0.250 175.058 175.328 -0.033 0.000 1.057 531 H CA -0.604 55.415 56.048 -0.049 0.000 1.264 531 H CB 1.266 30.965 29.762 -0.105 0.000 1.404 531 H HN 0.143 nan 8.280 nan 0.000 0.462 532 D N 3.516 123.948 120.400 0.054 0.000 2.450 532 D HA -0.064 4.575 4.640 -0.001 0.000 0.247 532 D C 1.134 177.451 176.300 0.029 0.000 1.162 532 D CA 0.230 54.239 54.000 0.016 0.000 0.879 532 D CB 0.996 41.795 40.800 -0.001 0.000 1.163 532 D HN 0.597 nan 8.370 nan 0.000 0.472 533 L N 3.447 124.678 121.223 0.014 0.000 2.265 533 L HA -0.176 4.164 4.340 -0.001 0.000 0.215 533 L C 2.351 179.233 176.870 0.019 0.000 1.117 533 L CA 0.929 55.785 54.840 0.027 0.000 0.782 533 L CB -0.448 41.607 42.059 -0.007 0.000 0.914 533 L HN 0.456 nan 8.230 nan 0.000 0.441 534 A N -0.056 122.770 122.820 0.009 0.000 2.131 534 A HA -0.100 4.219 4.320 -0.001 0.000 0.220 534 A C 1.891 179.479 177.584 0.006 0.000 1.158 534 A CA 1.197 53.241 52.037 0.012 0.000 0.665 534 A CB -0.279 18.727 19.000 0.011 0.000 0.795 534 A HN 0.478 nan 8.150 nan 0.000 0.460 535 L N -1.364 119.857 121.223 -0.003 0.000 3.069 535 L HA 0.338 4.678 4.340 -0.001 0.000 0.271 535 L C 0.701 177.538 176.870 -0.056 0.000 1.201 535 L CA -0.222 54.603 54.840 -0.025 0.000 1.015 535 L CB 0.083 42.125 42.059 -0.029 0.000 1.371 535 L HN 0.313 nan 8.230 nan 0.000 0.574 536 A N 0.124 122.930 122.820 -0.024 0.000 2.327 536 A HA 0.241 4.560 4.320 -0.001 0.000 0.283 536 A C -0.283 177.310 177.584 0.016 0.000 1.127 536 A CA -0.304 51.717 52.037 -0.026 0.000 0.810 536 A CB 0.489 19.566 19.000 0.128 0.000 1.066 536 A HN 0.152 nan 8.150 nan 0.000 0.492 537 D N 2.612 123.011 120.400 -0.002 0.000 2.382 537 D HA 0.176 4.816 4.640 -0.001 0.000 0.259 537 D C -1.578 174.823 176.300 0.168 0.000 1.224 537 D CA -1.622 52.417 54.000 0.064 0.000 0.894 537 D CB 1.070 41.892 40.800 0.038 0.000 1.127 537 D HN 0.127 nan 8.370 nan 0.000 0.487 538 P HA -0.104 nan 4.420 nan 0.000 0.216 538 P C 0.685 178.037 177.300 0.088 0.000 1.150 538 P CA 1.227 64.381 63.100 0.089 0.000 0.837 538 P CB 0.198 31.934 31.700 0.059 0.000 0.786 539 N N -1.880 116.877 118.700 0.094 0.000 2.120 539 N HA -0.189 4.550 4.740 -0.001 0.000 0.188 539 N C 1.615 177.187 175.510 0.103 0.000 1.024 539 N CA 0.776 53.874 53.050 0.080 0.000 0.852 539 N CB -0.579 37.952 38.487 0.073 0.000 1.003 539 N HN 0.195 nan 8.380 nan 0.000 0.424 540 W N 1.713 122.991 121.300 -0.037 0.000 2.358 540 W HA -0.070 4.590 4.660 -0.001 0.000 0.303 540 W C 1.928 178.419 176.519 -0.048 0.000 1.208 540 W CA 0.668 57.984 57.345 -0.048 0.000 1.274 540 W CB -0.446 28.971 29.460 -0.071 0.000 1.138 540 W HN 0.025 nan 8.180 nan 0.000 0.515 541 L N 1.564 122.802 121.223 0.025 0.000 2.083 541 L HA -0.085 4.255 4.340 -0.001 0.000 0.209 541 L C 2.465 179.187 176.870 -0.247 0.000 1.083 541 L CA 1.943 56.663 54.840 -0.201 0.000 0.752 541 L CB -0.903 41.168 42.059 0.021 0.000 0.899 541 L HN -0.043 nan 8.230 nan 0.000 0.433 542 R N -0.997 119.422 120.500 -0.134 0.000 2.152 542 R HA -0.119 4.220 4.340 -0.001 0.000 0.232 542 R C 2.267 178.482 176.300 -0.143 0.000 1.117 542 R CA 1.276 57.310 56.100 -0.109 0.000 0.981 542 R CB -0.149 30.128 30.300 -0.038 0.000 0.870 542 R HN 0.332 nan 8.270 nan 0.000 0.451 543 R N -0.274 120.105 120.500 -0.201 0.000 2.153 543 R HA -0.004 4.336 4.340 -0.001 0.000 0.218 543 R C 2.157 178.284 176.300 -0.289 0.000 1.072 543 R CA 0.743 56.717 56.100 -0.210 0.000 0.990 543 R CB 0.175 30.357 30.300 -0.197 0.000 0.889 543 R HN 0.137 nan 8.270 nan 0.000 0.452 544 Q N -0.308 119.222 119.800 -0.450 0.000 2.212 544 Q HA 0.066 4.406 4.340 -0.001 0.000 0.199 544 Q C -0.011 175.824 176.000 -0.274 0.000 0.950 544 Q CA 0.770 56.295 55.803 -0.463 0.000 0.863 544 Q CB 0.691 28.961 28.738 -0.781 0.000 0.944 544 Q HN 0.085 nan 8.270 nan 0.000 0.465 545 V N 0.264 120.039 119.914 -0.230 0.000 2.448 545 V HA 0.671 4.791 4.120 -0.001 0.000 0.295 545 V C 0.017 176.051 176.094 -0.100 0.000 1.025 545 V CA -0.824 61.384 62.300 -0.153 0.000 0.859 545 V CB 1.565 33.288 31.823 -0.167 0.000 0.988 545 V HN 0.135 nan 8.190 nan 0.000 0.431 546 G N 3.093 111.862 108.800 -0.052 0.000 2.544 546 G HA2 0.644 4.603 3.960 -0.001 0.000 0.313 546 G HA3 0.644 4.603 3.960 -0.001 0.000 0.313 546 G C -1.231 173.695 174.900 0.044 0.000 1.316 546 G CA -0.512 44.587 45.100 -0.002 0.000 0.944 546 G HN 0.549 nan 8.290 nan 0.000 0.489 547 V N 2.414 122.364 119.914 0.061 0.000 2.448 547 V HA 0.450 4.570 4.120 -0.001 0.000 0.295 547 V C -0.230 175.926 176.094 0.104 0.000 1.025 547 V CA -0.751 61.608 62.300 0.099 0.000 0.859 547 V CB 1.746 33.624 31.823 0.092 0.000 0.988 547 V HN 0.539 nan 8.190 nan 0.000 0.431 548 V N 6.560 126.548 119.914 0.124 0.000 2.347 548 V HA 0.452 4.571 4.120 -0.001 0.000 0.280 548 V C 0.152 176.247 176.094 0.002 0.000 1.021 548 V CA -0.308 62.006 62.300 0.023 0.000 0.847 548 V CB 1.252 33.010 31.823 -0.110 0.000 0.990 548 V HN 0.643 nan 8.190 nan 0.000 0.444 549 L N 2.639 123.867 121.223 0.008 0.000 2.567 549 L HA 0.341 4.680 4.340 -0.001 0.000 0.238 549 L C 1.856 178.710 176.870 -0.025 0.000 1.168 549 L CA -0.278 54.571 54.840 0.016 0.000 0.817 549 L CB 0.451 42.535 42.059 0.041 0.000 1.409 549 L HN 0.635 nan 8.230 nan 0.000 0.502 550 Q N -0.205 119.590 119.800 -0.009 0.000 2.061 550 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 550 Q C -0.289 175.693 176.000 -0.030 0.000 0.984 550 Q CA 1.683 57.472 55.803 -0.022 0.000 0.846 550 Q CB 0.248 28.983 28.738 -0.005 0.000 0.902 550 Q HN 0.585 nan 8.270 nan 0.000 0.421 551 D N -0.674 119.716 120.400 -0.016 0.000 2.619 551 D HA 0.361 5.001 4.640 -0.001 0.000 0.241 551 D C -1.685 174.610 176.300 -0.008 0.000 1.087 551 D CA -0.542 53.448 54.000 -0.016 0.000 0.851 551 D CB 1.231 42.025 40.800 -0.011 0.000 1.474 551 D HN 0.118 nan 8.370 nan 0.000 0.478 552 N N 0.953 119.647 118.700 -0.010 0.000 2.260 552 N HA 0.453 5.193 4.740 -0.001 0.000 0.293 552 N C -1.371 174.140 175.510 0.001 0.000 1.058 552 N CA -0.916 52.133 53.050 -0.001 0.000 0.824 552 N CB 2.241 40.726 38.487 -0.004 0.000 1.551 552 N HN 0.153 nan 8.380 nan 0.000 0.475 553 V N 0.174 120.093 119.914 0.007 0.000 2.432 553 V HA 0.536 4.655 4.120 -0.001 0.000 0.275 553 V C -0.072 176.030 176.094 0.013 0.000 1.043 553 V CA -0.745 61.560 62.300 0.008 0.000 0.925 553 V CB 0.332 32.159 31.823 0.007 0.000 0.985 553 V HN 0.461 nan 8.190 nan 0.000 0.466 554 L N 5.051 126.283 121.223 0.014 0.000 2.350 554 L HA 0.502 4.842 4.340 -0.001 0.000 0.275 554 L C 0.138 177.019 176.870 0.018 0.000 1.099 554 L CA -0.552 54.300 54.840 0.021 0.000 0.808 554 L CB 1.316 43.391 42.059 0.026 0.000 1.149 554 L HN 0.528 nan 8.230 nan 0.000 0.442 555 L N 2.000 123.235 121.223 0.021 0.000 2.439 555 L HA 0.084 4.424 4.340 -0.001 0.000 0.269 555 L C 0.746 177.627 176.870 0.019 0.000 1.179 555 L CA -0.218 54.633 54.840 0.018 0.000 0.828 555 L CB 0.223 42.293 42.059 0.019 0.000 1.106 555 L HN 0.555 nan 8.230 nan 0.000 0.467 556 N N 3.322 122.031 118.700 0.015 0.000 2.892 556 N HA 0.064 4.803 4.740 -0.001 0.000 0.300 556 N C -0.495 175.025 175.510 0.017 0.000 1.211 556 N CA 0.002 53.061 53.050 0.015 0.000 1.158 556 N CB -0.194 38.299 38.487 0.011 0.000 1.455 556 N HN 0.576 nan 8.380 nan 0.000 0.524 557 R N -1.101 119.412 120.500 0.021 0.000 3.006 557 R HA 0.484 4.824 4.340 -0.001 0.000 0.261 557 R C -0.567 175.751 176.300 0.030 0.000 1.113 557 R CA -0.902 55.212 56.100 0.024 0.000 0.973 557 R CB -0.258 30.056 30.300 0.024 0.000 1.341 557 R HN 0.181 nan 8.270 nan 0.000 0.437 558 S N -0.350 115.371 115.700 0.035 0.000 2.584 558 S HA 0.163 4.633 4.470 -0.001 0.000 0.270 558 S C 1.454 176.089 174.600 0.058 0.000 1.346 558 S CA -0.700 57.528 58.200 0.046 0.000 1.018 558 S CB 0.304 63.536 63.200 0.054 0.000 0.899 558 S HN 0.549 nan 8.310 nan 0.000 0.542 559 I N 1.267 121.875 120.570 0.064 0.000 2.163 559 I HA -0.177 3.993 4.170 -0.001 0.000 0.243 559 I C 2.397 178.597 176.117 0.138 0.000 1.085 559 I CA 1.564 62.911 61.300 0.078 0.000 1.347 559 I CB -0.359 37.646 38.000 0.010 0.000 1.044 559 I HN 0.739 nan 8.210 nan 0.000 0.408 560 I N 0.762 121.448 120.570 0.193 0.000 2.286 560 I HA -0.334 3.836 4.170 -0.001 0.000 0.248 560 I C 1.942 178.107 176.117 0.079 0.000 1.115 560 I CA 1.751 63.147 61.300 0.160 0.000 1.392 560 I CB -0.198 37.871 38.000 0.116 0.000 1.065 560 I HN 0.244 nan 8.210 nan 0.000 0.418 561 D N 0.631 121.070 120.400 0.065 0.000 2.117 561 D HA -0.170 4.470 4.640 -0.001 0.000 0.198 561 D C 1.885 178.211 176.300 0.043 0.000 0.982 561 D CA 1.345 55.371 54.000 0.043 0.000 0.828 561 D CB -0.451 40.370 40.800 0.037 0.000 0.967 561 D HN 0.441 nan 8.370 nan 0.000 0.464 562 N N 0.069 118.800 118.700 0.052 0.000 2.104 562 N HA -0.079 4.660 4.740 -0.001 0.000 0.190 562 N C 1.924 177.464 175.510 0.051 0.000 1.024 562 N CA 0.758 53.837 53.050 0.048 0.000 0.853 562 N CB 0.004 38.522 38.487 0.052 0.000 1.008 562 N HN 0.147 nan 8.380 nan 0.000 0.424 563 I N -0.331 120.278 120.570 0.064 0.000 2.315 563 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 563 I C 1.556 177.699 176.117 0.042 0.000 1.117 563 I CA 0.892 62.230 61.300 0.062 0.000 1.404 563 I CB -0.089 37.963 38.000 0.086 0.000 1.071 563 I HN 0.073 nan 8.210 nan 0.000 0.419 564 S N 0.699 116.420 115.700 0.035 0.000 2.562 564 S HA 0.059 4.529 4.470 -0.001 0.000 0.221 564 S C 1.893 176.505 174.600 0.019 0.000 0.975 564 S CA 0.090 58.302 58.200 0.021 0.000 0.918 564 S CB -0.176 63.032 63.200 0.012 0.000 0.772 564 S HN 0.355 nan 8.310 nan 0.000 0.531 565 L N 1.798 123.036 121.223 0.024 0.000 2.054 565 L HA -0.356 3.984 4.340 -0.001 0.000 0.220 565 L C 2.537 179.417 176.870 0.017 0.000 1.081 565 L CA 1.830 56.683 54.840 0.021 0.000 0.780 565 L CB -0.748 41.326 42.059 0.024 0.000 0.893 565 L HN 0.398 nan 8.230 nan 0.000 0.438 566 A N -0.583 122.248 122.820 0.018 0.000 1.882 566 A HA -0.309 4.010 4.320 -0.001 0.000 0.220 566 A C 1.323 178.912 177.584 0.008 0.000 1.253 566 A CA 2.338 54.383 52.037 0.013 0.000 0.664 566 A CB -0.479 18.529 19.000 0.014 0.000 0.838 566 A HN 0.668 nan 8.150 nan 0.000 0.460 567 N N -0.738 117.966 118.700 0.007 0.000 2.621 567 N HA 0.275 5.015 4.740 -0.001 0.000 0.271 567 N C -3.391 172.120 175.510 0.003 0.000 1.181 567 N CA -1.254 51.799 53.050 0.004 0.000 0.805 567 N CB 1.671 40.158 38.487 0.001 0.000 1.351 567 N HN 0.136 nan 8.380 nan 0.000 0.539 568 P HA 0.298 nan 4.420 nan 0.000 0.276 568 P C 0.786 178.085 177.300 -0.002 0.000 1.252 568 P CA 0.645 63.746 63.100 0.002 0.000 0.802 568 P CB 0.997 32.700 31.700 0.005 0.000 1.035 569 G N -0.046 108.751 108.800 -0.005 0.000 2.253 569 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.251 569 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.251 569 G C 0.275 175.168 174.900 -0.013 0.000 0.998 569 G CA 0.323 45.418 45.100 -0.008 0.000 0.621 569 G HN 0.702 nan 8.290 nan 0.000 0.524 570 M N 2.951 122.543 119.600 -0.013 0.000 2.245 570 M HA 0.466 4.946 4.480 -0.001 0.000 0.344 570 M C 1.226 177.510 176.300 -0.027 0.000 1.170 570 M CA 0.419 55.708 55.300 -0.018 0.000 1.135 570 M CB 0.520 33.111 32.600 -0.014 0.000 1.574 570 M HN 0.750 nan 8.290 nan 0.000 0.452 571 S N 3.468 119.149 115.700 -0.032 0.000 2.558 571 S HA 0.073 4.543 4.470 -0.001 0.000 0.288 571 S C 1.009 175.574 174.600 -0.058 0.000 1.318 571 S CA -0.909 57.265 58.200 -0.042 0.000 1.056 571 S CB 0.788 63.962 63.200 -0.043 0.000 0.853 571 S HN 0.670 nan 8.310 nan 0.000 0.505 572 V N 2.447 122.318 119.914 -0.072 0.000 2.392 572 V HA -0.184 3.935 4.120 -0.001 0.000 0.249 572 V C 2.913 178.928 176.094 -0.132 0.000 1.059 572 V CA 2.174 64.406 62.300 -0.114 0.000 1.051 572 V CB -1.124 30.629 31.823 -0.117 0.000 0.658 572 V HN 1.056 nan 8.190 nan 0.000 0.455 573 E N 0.285 120.429 120.200 -0.094 0.000 2.204 573 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 573 E C 1.974 178.548 176.600 -0.043 0.000 0.989 573 E CA 1.154 57.506 56.400 -0.080 0.000 0.824 573 E CB -0.329 29.331 29.700 -0.067 0.000 0.756 573 E HN 0.442 nan 8.360 nan 0.000 0.477 574 K N 0.801 121.177 120.400 -0.040 0.000 2.097 574 K HA -0.019 4.300 4.320 -0.001 0.000 0.205 574 K C 2.295 178.911 176.600 0.026 0.000 1.050 574 K CA 1.014 57.303 56.287 0.004 0.000 0.938 574 K CB -0.112 32.378 32.500 -0.016 0.000 0.718 574 K HN 0.084 nan 8.250 nan 0.000 0.442 575 V N 1.712 121.602 119.914 -0.040 0.000 2.307 575 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 575 V C 2.358 178.407 176.094 -0.076 0.000 1.045 575 V CA 1.467 63.732 62.300 -0.059 0.000 1.024 575 V CB -0.327 31.420 31.823 -0.126 0.000 0.651 575 V HN 0.224 nan 8.190 nan 0.000 0.449 576 I N -1.063 119.405 120.570 -0.171 0.000 2.208 576 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 576 I C 2.425 178.497 176.117 -0.074 0.000 1.097 576 I CA 2.076 63.276 61.300 -0.166 0.000 1.363 576 I CB -0.381 37.472 38.000 -0.244 0.000 1.051 576 I HN 0.363 nan 8.210 nan 0.000 0.413 577 Y N 1.450 121.672 120.300 -0.130 0.000 2.181 577 Y HA -0.270 4.280 4.550 -0.001 0.000 0.288 577 Y C 2.503 178.375 175.900 -0.046 0.000 1.146 577 Y CA 1.437 59.481 58.100 -0.094 0.000 1.164 577 Y CB -0.392 38.020 38.460 -0.079 0.000 0.982 577 Y HN 0.128 nan 8.280 nan 0.000 0.515 578 A N 0.221 123.046 122.820 0.008 0.000 1.933 578 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 578 A C 2.394 179.951 177.584 -0.045 0.000 1.175 578 A CA 1.838 53.857 52.037 -0.030 0.000 0.628 578 A CB -1.408 17.618 19.000 0.044 0.000 0.814 578 A HN 0.577 nan 8.150 nan 0.000 0.444 579 A N -0.286 122.539 122.820 0.008 0.000 1.930 579 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 579 A C 2.096 179.693 177.584 0.022 0.000 1.175 579 A CA 1.678 53.755 52.037 0.066 0.000 0.627 579 A CB -0.371 18.762 19.000 0.222 0.000 0.815 579 A HN 0.536 nan 8.150 nan 0.000 0.443 580 K N -0.820 119.536 120.400 -0.073 0.000 2.057 580 K HA -0.093 4.227 4.320 -0.001 0.000 0.207 580 K C 1.680 178.196 176.600 -0.141 0.000 1.049 580 K CA 1.228 57.450 56.287 -0.109 0.000 0.931 580 K CB -0.320 32.042 32.500 -0.230 0.000 0.714 580 K HN 0.296 nan 8.250 nan 0.000 0.440 581 L N 0.506 121.579 121.223 -0.251 0.000 2.131 581 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 581 L C 2.130 178.968 176.870 -0.054 0.000 1.092 581 L CA 1.522 56.243 54.840 -0.197 0.000 0.759 581 L CB -0.701 41.202 42.059 -0.261 0.000 0.903 581 L HN 0.129 nan 8.230 nan 0.000 0.435 582 A N -1.330 121.482 122.820 -0.013 0.000 2.208 582 A HA 0.382 4.701 4.320 -0.001 0.000 0.209 582 A C 1.674 179.299 177.584 0.069 0.000 1.161 582 A CA 0.657 52.723 52.037 0.048 0.000 0.782 582 A CB -0.625 18.411 19.000 0.061 0.000 0.816 582 A HN 0.503 nan 8.150 nan 0.000 0.477 583 G N -1.882 106.953 108.800 0.059 0.000 2.198 583 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.257 583 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.257 583 G C 0.772 175.761 174.900 0.149 0.000 1.042 583 G CA 0.652 45.808 45.100 0.093 0.000 0.791 583 G HN 1.425 nan 8.290 nan 0.000 0.502 584 A N -1.258 121.633 122.820 0.117 0.000 2.167 584 A HA 0.457 4.776 4.320 -0.001 0.000 0.208 584 A C 1.475 178.888 177.584 -0.285 0.000 1.198 584 A CA 1.466 53.540 52.037 0.061 0.000 0.863 584 A CB -0.115 18.929 19.000 0.074 0.000 0.904 584 A HN 0.891 nan 8.150 nan 0.000 0.484 585 H N 1.087 120.058 119.070 -0.165 0.000 2.319 585 H HA -0.147 4.408 4.556 -0.001 0.000 0.299 585 H C 1.386 176.597 175.328 -0.195 0.000 1.092 585 H CA 2.225 58.180 56.048 -0.154 0.000 1.302 585 H CB 0.018 29.785 29.762 0.009 0.000 1.373 585 H HN 0.349 nan 8.280 nan 0.000 0.497 586 D N -0.296 120.009 120.400 -0.159 0.000 2.123 586 D HA -0.176 4.464 4.640 -0.001 0.000 0.196 586 D C 2.128 178.340 176.300 -0.147 0.000 0.992 586 D CA 1.560 55.473 54.000 -0.145 0.000 0.833 586 D CB -0.583 40.229 40.800 0.020 0.000 0.954 586 D HN 0.591 nan 8.370 nan 0.000 0.455 587 F N 0.416 120.291 119.950 -0.125 0.000 2.259 587 F HA 0.086 4.613 4.527 0.001 0.000 0.298 587 F C 2.002 177.695 175.800 -0.179 0.000 1.088 587 F CA 0.505 58.432 58.000 -0.122 0.000 1.358 587 F CB -0.783 38.167 39.000 -0.084 0.000 1.040 587 F HN -0.131 nan 8.300 nan 0.000 0.505 588 I N 0.528 120.475 120.570 -1.039 0.000 2.252 588 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 588 I C 2.455 178.231 176.117 -0.568 0.000 1.102 588 I CA 1.410 62.169 61.300 -0.902 0.000 1.385 588 I CB -0.756 36.501 38.000 -1.237 0.000 1.064 588 I HN 0.151 nan 8.210 nan 0.000 0.414 589 S N 0.286 115.652 115.700 -0.555 0.000 2.400 589 S HA -0.200 4.270 4.470 -0.001 0.000 0.232 589 S C 1.777 176.262 174.600 -0.192 0.000 1.025 589 S CA 1.308 59.293 58.200 -0.359 0.000 0.993 589 S CB -0.317 62.623 63.200 -0.432 0.000 0.808 589 S HN 0.485 nan 8.310 nan 0.000 0.478 590 E N 0.435 120.540 120.200 -0.157 0.000 2.435 590 E HA 0.112 4.461 4.350 -0.001 0.000 0.195 590 E C -0.135 176.439 176.600 -0.043 0.000 1.029 590 E CA -0.059 56.300 56.400 -0.069 0.000 0.865 590 E CB -0.053 29.629 29.700 -0.029 0.000 0.833 590 E HN 0.444 nan 8.360 nan 0.000 0.510 591 L N 1.616 122.802 121.223 -0.062 0.000 2.456 591 L HA 0.063 4.403 4.340 -0.001 0.000 0.272 591 L C 1.715 178.562 176.870 -0.038 0.000 1.189 591 L CA -0.358 54.460 54.840 -0.037 0.000 0.846 591 L CB 0.505 42.536 42.059 -0.047 0.000 1.111 591 L HN 0.039 nan 8.230 nan 0.000 0.475 592 R N 1.683 122.172 120.500 -0.019 0.000 2.117 592 R HA -0.195 4.145 4.340 -0.001 0.000 0.243 592 R C 1.096 177.389 176.300 -0.011 0.000 1.143 592 R CA 1.444 57.537 56.100 -0.012 0.000 0.968 592 R CB -0.124 30.173 30.300 -0.005 0.000 0.863 592 R HN 0.582 nan 8.270 nan 0.000 0.444 593 E N -0.487 119.705 120.200 -0.013 0.000 2.476 593 E HA 0.155 4.504 4.350 -0.001 0.000 0.196 593 E C 0.693 177.288 176.600 -0.008 0.000 1.029 593 E CA 0.420 56.817 56.400 -0.004 0.000 0.896 593 E CB 0.471 30.172 29.700 0.002 0.000 1.012 593 E HN 0.409 nan 8.360 nan 0.000 0.475 594 G N 0.814 109.586 108.800 -0.047 0.000 2.634 594 G HA2 -0.426 3.534 3.960 -0.001 0.000 0.309 594 G HA3 -0.426 3.534 3.960 -0.001 0.000 0.309 594 G C 0.753 175.568 174.900 -0.142 0.000 1.265 594 G CA 0.692 45.736 45.100 -0.093 0.000 0.998 594 G HN 0.372 nan 8.290 nan 0.000 0.551 595 Y N 1.953 122.229 120.300 -0.039 0.000 2.509 595 Y HA 0.045 4.595 4.550 0.000 0.000 0.293 595 Y C 2.815 178.708 175.900 -0.013 0.000 1.133 595 Y CA 1.436 59.518 58.100 -0.030 0.000 1.283 595 Y CB 0.081 38.534 38.460 -0.013 0.000 1.001 595 Y HN 0.338 nan 8.280 nan 0.000 0.555 596 N N -0.641 118.128 118.700 0.116 0.000 2.461 596 N HA -0.030 4.709 4.740 -0.001 0.000 0.188 596 N C 0.103 175.636 175.510 0.039 0.000 1.134 596 N CA 0.430 53.523 53.050 0.071 0.000 0.878 596 N CB -0.291 38.230 38.487 0.057 0.000 0.972 596 N HN 0.099 nan 8.380 nan 0.000 0.456 597 T N 2.358 116.923 114.554 0.018 0.000 2.792 597 T HA 0.079 4.428 4.350 -0.001 0.000 0.286 597 T C 0.739 175.450 174.700 0.018 0.000 0.970 597 T CA -0.053 62.051 62.100 0.007 0.000 1.187 597 T CB 0.323 69.184 68.868 -0.012 0.000 0.915 597 T HN -0.020 nan 8.240 nan 0.000 0.529 598 I N 5.282 125.863 120.570 0.018 0.000 2.436 598 I HA 0.078 4.248 4.170 -0.001 0.000 0.289 598 I C 1.002 177.130 176.117 0.019 0.000 1.083 598 I CA -0.045 61.267 61.300 0.020 0.000 1.372 598 I CB 0.274 38.284 38.000 0.017 0.000 1.408 598 I HN 0.484 nan 8.210 nan 0.000 0.516 599 V N 4.211 124.139 119.914 0.024 0.000 3.751 599 V HA 0.564 4.684 4.120 -0.001 0.000 0.279 599 V C 1.073 177.176 176.094 0.016 0.000 1.010 599 V CA -0.512 61.802 62.300 0.024 0.000 1.015 599 V CB -0.358 31.484 31.823 0.032 0.000 1.240 599 V HN 0.797 nan 8.190 nan 0.000 0.438 600 G N -0.562 108.245 108.800 0.012 0.000 2.630 600 G HA2 0.201 4.161 3.960 -0.001 0.000 0.236 600 G HA3 0.201 4.161 3.960 -0.001 0.000 0.236 600 G C 0.102 175.005 174.900 0.006 0.000 1.248 600 G CA -0.130 44.973 45.100 0.005 0.000 0.844 600 G HN 0.928 nan 8.290 nan 0.000 0.588 601 E N -0.579 119.623 120.200 0.003 0.000 2.382 601 E HA 0.109 4.459 4.350 -0.001 0.000 0.190 601 E C 1.265 177.866 176.600 0.002 0.000 1.125 601 E CA 0.296 56.698 56.400 0.003 0.000 0.929 601 E CB 0.466 30.167 29.700 0.002 0.000 1.053 601 E HN 0.505 nan 8.360 nan 0.000 0.475 602 Q N -2.045 117.756 119.800 0.001 0.000 1.907 602 Q HA 0.185 4.525 4.340 -0.001 0.000 0.195 602 Q C 0.868 176.868 176.000 0.000 0.000 0.742 602 Q CA 0.797 56.599 55.803 -0.001 0.000 0.877 602 Q CB 0.796 29.531 28.738 -0.004 0.000 1.216 602 Q HN 0.111 nan 8.270 nan 0.000 0.417 603 G N -0.138 108.664 108.800 0.003 0.000 2.796 603 G HA2 0.198 4.157 3.960 -0.001 0.000 0.198 603 G HA3 0.198 4.157 3.960 -0.001 0.000 0.198 603 G C -0.020 174.883 174.900 0.005 0.000 1.062 603 G CA -0.174 44.929 45.100 0.005 0.000 0.752 603 G HN 1.002 nan 8.290 nan 0.000 0.487 604 A N 0.066 122.885 122.820 -0.002 0.000 2.466 604 A HA 0.729 5.049 4.320 -0.001 0.000 0.284 604 A C 0.464 178.042 177.584 -0.009 0.000 1.049 604 A CA 0.904 52.938 52.037 -0.005 0.000 0.760 604 A CB 1.265 20.256 19.000 -0.016 0.000 1.274 604 A HN 1.712 nan 8.150 nan 0.000 0.412 605 G N 1.705 110.503 108.800 -0.004 0.000 3.440 605 G HA2 0.471 4.431 3.960 -0.001 0.000 0.263 605 G HA3 0.471 4.431 3.960 -0.001 0.000 0.263 605 G C 0.125 175.017 174.900 -0.013 0.000 1.236 605 G CA 0.191 45.286 45.100 -0.008 0.000 0.927 605 G HN 0.541 nan 8.290 nan 0.000 0.530 606 L N 0.089 121.300 121.223 -0.020 0.000 2.271 606 L HA 0.556 4.895 4.340 -0.001 0.000 0.265 606 L C 0.782 177.605 176.870 -0.078 0.000 1.013 606 L CA -1.072 53.741 54.840 -0.045 0.000 0.820 606 L CB 1.954 44.001 42.059 -0.020 0.000 1.352 606 L HN 0.144 nan 8.230 nan 0.000 0.443 607 S N -0.772 114.848 115.700 -0.135 0.000 2.632 607 S HA 0.247 4.717 4.470 -0.001 0.000 0.267 607 S C 1.071 175.595 174.600 -0.126 0.000 1.276 607 S CA -0.103 58.016 58.200 -0.135 0.000 0.998 607 S CB 1.376 64.471 63.200 -0.175 0.000 0.953 607 S HN 0.784 nan 8.310 nan 0.000 0.547 608 G N 1.153 109.891 108.800 -0.102 0.000 2.491 608 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.218 608 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.218 608 G C 1.362 176.202 174.900 -0.100 0.000 1.180 608 G CA 0.768 45.816 45.100 -0.086 0.000 0.774 608 G HN 1.071 nan 8.290 nan 0.000 0.562 609 G N -0.247 108.477 108.800 -0.128 0.000 2.422 609 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.218 609 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.218 609 G C 1.813 176.616 174.900 -0.161 0.000 1.140 609 G CA 1.028 46.048 45.100 -0.132 0.000 0.775 609 G HN 0.523 nan 8.290 nan 0.000 0.545 610 Q N -0.305 119.329 119.800 -0.276 0.000 2.079 610 Q HA 0.013 4.352 4.340 -0.001 0.000 0.200 610 Q C 2.771 178.746 176.000 -0.043 0.000 0.974 610 Q CA 0.731 56.299 55.803 -0.393 0.000 0.840 610 Q CB -0.120 28.171 28.738 -0.746 0.000 0.898 610 Q HN 0.361 nan 8.270 nan 0.000 0.430 611 R N 0.261 120.731 120.500 -0.050 0.000 2.091 611 R HA -0.214 4.126 4.340 -0.001 0.000 0.238 611 R C 2.304 178.607 176.300 0.005 0.000 1.136 611 R CA 1.614 57.714 56.100 -0.000 0.000 0.959 611 R CB -0.079 30.207 30.300 -0.023 0.000 0.856 611 R HN 0.156 nan 8.270 nan 0.000 0.437 612 Q N 0.470 120.254 119.800 -0.027 0.000 2.079 612 Q HA -0.114 4.225 4.340 -0.001 0.000 0.200 612 Q C 1.873 177.859 176.000 -0.024 0.000 0.974 612 Q CA 1.650 57.427 55.803 -0.044 0.000 0.840 612 Q CB 0.079 28.773 28.738 -0.073 0.000 0.898 612 Q HN 0.138 nan 8.270 nan 0.000 0.430 613 R N -0.457 120.057 120.500 0.024 0.000 2.096 613 R HA -0.062 4.278 4.340 -0.001 0.000 0.235 613 R C 2.044 178.405 176.300 0.103 0.000 1.127 613 R CA 1.222 57.369 56.100 0.079 0.000 0.968 613 R CB -0.306 30.097 30.300 0.171 0.000 0.861 613 R HN 0.286 nan 8.270 nan 0.000 0.440 614 I N 0.628 121.275 120.570 0.129 0.000 2.179 614 I HA -0.216 3.954 4.170 -0.001 0.000 0.242 614 I C 2.388 178.543 176.117 0.064 0.000 1.088 614 I CA 1.523 62.886 61.300 0.106 0.000 1.357 614 I CB -1.455 36.615 38.000 0.116 0.000 1.051 614 I HN 0.159 nan 8.210 nan 0.000 0.409 615 A N 0.975 123.817 122.820 0.038 0.000 1.940 615 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 615 A C 2.392 179.984 177.584 0.012 0.000 1.176 615 A CA 1.469 53.516 52.037 0.017 0.000 0.631 615 A CB -0.772 18.222 19.000 -0.009 0.000 0.814 615 A HN 0.401 nan 8.150 nan 0.000 0.446 616 I N -0.382 120.184 120.570 -0.006 0.000 2.252 616 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 616 I C 2.929 179.089 176.117 0.072 0.000 1.102 616 I CA 1.017 62.324 61.300 0.012 0.000 1.385 616 I CB -0.300 37.681 38.000 -0.031 0.000 1.064 616 I HN 0.347 nan 8.210 nan 0.000 0.414 617 A N 0.614 123.472 122.820 0.063 0.000 1.972 617 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 617 A C 2.459 180.080 177.584 0.062 0.000 1.169 617 A CA 1.414 53.490 52.037 0.064 0.000 0.635 617 A CB -0.613 18.430 19.000 0.071 0.000 0.810 617 A HN 0.339 nan 8.150 nan 0.000 0.446 618 R N -0.227 120.308 120.500 0.059 0.000 2.081 618 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 618 R C 2.262 178.593 176.300 0.051 0.000 1.131 618 R CA 1.487 57.618 56.100 0.052 0.000 0.960 618 R CB -0.414 29.913 30.300 0.046 0.000 0.856 618 R HN 0.430 nan 8.270 nan 0.000 0.436 619 A N 1.165 124.024 122.820 0.064 0.000 1.930 619 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 619 A C 2.265 179.890 177.584 0.068 0.000 1.175 619 A CA 1.031 53.113 52.037 0.075 0.000 0.627 619 A CB -0.421 18.652 19.000 0.121 0.000 0.815 619 A HN 0.329 nan 8.150 nan 0.000 0.443 620 L N -0.806 120.463 121.223 0.076 0.000 2.093 620 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 620 L C 2.462 179.360 176.870 0.046 0.000 1.085 620 L CA 0.798 55.674 54.840 0.060 0.000 0.755 620 L CB -0.610 41.486 42.059 0.061 0.000 0.904 620 L HN 0.217 nan 8.230 nan 0.000 0.435 621 V N 0.320 120.261 119.914 0.045 0.000 2.343 621 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 621 V C 2.073 178.180 176.094 0.021 0.000 1.051 621 V CA 2.092 64.413 62.300 0.034 0.000 1.036 621 V CB -0.683 31.160 31.823 0.033 0.000 0.654 621 V HN 0.482 nan 8.190 nan 0.000 0.451 622 N N 0.310 119.023 118.700 0.021 0.000 2.192 622 N HA -0.214 4.526 4.740 -0.001 0.000 0.188 622 N C 0.858 176.364 175.510 -0.006 0.000 1.013 622 N CA 1.216 54.270 53.050 0.007 0.000 0.863 622 N CB -0.271 38.222 38.487 0.009 0.000 0.990 622 N HN 0.626 nan 8.380 nan 0.000 0.430 623 N N -0.279 118.420 118.700 -0.001 0.000 2.681 623 N HA -0.119 4.620 4.740 -0.001 0.000 0.259 623 N C -2.697 172.791 175.510 -0.036 0.000 1.066 623 N CA -0.403 52.641 53.050 -0.011 0.000 0.717 623 N CB -0.110 38.372 38.487 -0.008 0.000 0.885 623 N HN 0.203 nan 8.380 nan 0.000 0.547 624 P HA 0.173 nan 4.420 nan 0.000 0.282 624 P C 0.048 177.300 177.300 -0.079 0.000 1.259 624 P CA -0.309 62.742 63.100 -0.081 0.000 0.826 624 P CB 0.833 32.485 31.700 -0.080 0.000 1.064 625 K N 0.242 120.577 120.400 -0.108 0.000 2.432 625 K HA 0.178 4.498 4.320 -0.001 0.000 0.196 625 K C 0.356 176.909 176.600 -0.077 0.000 1.038 625 K CA 0.658 56.895 56.287 -0.083 0.000 0.986 625 K CB -0.158 32.291 32.500 -0.085 0.000 0.782 625 K HN 0.436 nan 8.250 nan 0.000 0.485 626 I N 1.548 122.062 120.570 -0.092 0.000 2.468 626 I HA 0.183 4.353 4.170 -0.001 0.000 0.285 626 I C -1.410 174.669 176.117 -0.064 0.000 1.039 626 I CA -1.033 60.222 61.300 -0.075 0.000 1.074 626 I CB 1.845 39.798 38.000 -0.079 0.000 1.228 626 I HN -0.161 nan 8.210 nan 0.000 0.436 627 L N 8.442 129.626 121.223 -0.065 0.000 2.305 627 L HA 0.642 4.981 4.340 -0.001 0.000 0.284 627 L C -0.986 175.851 176.870 -0.055 0.000 1.013 627 L CA -0.164 54.643 54.840 -0.055 0.000 0.819 627 L CB 1.237 43.234 42.059 -0.103 0.000 1.227 627 L HN 0.411 nan 8.230 nan 0.000 0.417 628 I N 5.511 126.114 120.570 0.054 0.000 2.389 628 I HA 0.323 4.493 4.170 -0.001 0.000 0.288 628 I C -1.064 175.264 176.117 0.353 0.000 0.999 628 I CA -0.428 60.941 61.300 0.115 0.000 1.129 628 I CB 1.287 39.338 38.000 0.086 0.000 1.288 628 I HN 0.380 nan 8.210 nan 0.000 0.444 629 F N 4.265 124.231 119.950 0.027 0.000 2.361 629 F HA 0.269 4.795 4.527 -0.001 0.000 0.364 629 F C 0.381 176.204 175.800 0.040 0.000 1.120 629 F CA -1.242 56.778 58.000 0.033 0.000 1.102 629 F CB 0.787 39.807 39.000 0.033 0.000 1.183 629 F HN 0.357 nan 8.300 nan 0.000 0.476 630 D N 4.861 125.370 120.400 0.181 0.000 2.485 630 D HA 0.121 4.760 4.640 -0.001 0.000 0.229 630 D C 0.186 176.528 176.300 0.070 0.000 1.101 630 D CA 0.097 54.168 54.000 0.119 0.000 0.906 630 D CB 0.219 41.083 40.800 0.107 0.000 1.019 630 D HN 0.529 nan 8.370 nan 0.000 0.516 631 E N 1.576 121.822 120.200 0.076 0.000 2.476 631 E HA -0.255 4.094 4.350 -0.001 0.000 0.251 631 E C 0.647 177.238 176.600 -0.016 0.000 1.130 631 E CA 0.756 57.180 56.400 0.040 0.000 0.736 631 E CB -1.741 27.978 29.700 0.031 0.000 1.298 631 E HN 0.569 nan 8.360 nan 0.000 0.400 632 A N 0.058 122.838 122.820 -0.066 0.000 2.066 632 A HA -0.052 4.267 4.320 -0.001 0.000 0.218 632 A C 2.115 179.571 177.584 -0.214 0.000 1.157 632 A CA 1.742 53.634 52.037 -0.242 0.000 0.670 632 A CB -0.118 18.490 19.000 -0.653 0.000 0.804 632 A HN 0.403 nan 8.150 nan 0.000 0.453 633 T N -3.540 110.957 114.554 -0.095 0.000 3.040 633 T HA 0.092 4.441 4.350 -0.001 0.000 0.266 633 T C 1.621 176.315 174.700 -0.010 0.000 1.005 633 T CA 0.821 62.897 62.100 -0.040 0.000 0.906 633 T CB -0.270 68.623 68.868 0.042 0.000 1.082 633 T HN 0.491 nan 8.240 nan 0.000 0.531 634 S N 1.932 117.626 115.700 -0.009 0.000 2.399 634 S HA 0.128 4.598 4.470 -0.001 0.000 0.231 634 S C 2.054 176.629 174.600 -0.040 0.000 1.022 634 S CA 0.606 58.803 58.200 -0.004 0.000 0.983 634 S CB -0.609 62.594 63.200 0.005 0.000 0.803 634 S HN 0.682 nan 8.310 nan 0.000 0.480 635 A N 0.210 122.997 122.820 -0.055 0.000 2.345 635 A HA 0.562 4.881 4.320 -0.001 0.000 0.225 635 A C 0.280 177.809 177.584 -0.092 0.000 1.243 635 A CA -0.382 51.610 52.037 -0.075 0.000 0.875 635 A CB -0.145 18.816 19.000 -0.065 0.000 0.929 635 A HN 0.400 nan 8.150 nan 0.000 0.502 636 L N 2.161 123.335 121.223 -0.082 0.000 2.326 636 L HA 0.225 4.565 4.340 -0.001 0.000 0.278 636 L C 0.405 177.203 176.870 -0.120 0.000 1.092 636 L CA -0.776 54.017 54.840 -0.079 0.000 0.810 636 L CB 0.807 42.843 42.059 -0.038 0.000 1.153 636 L HN 0.472 nan 8.230 nan 0.000 0.439 637 D N 1.658 121.983 120.400 -0.125 0.000 2.378 637 D HA -0.151 4.488 4.640 -0.001 0.000 0.238 637 D C 0.663 176.917 176.300 -0.077 0.000 1.180 637 D CA -0.073 53.821 54.000 -0.177 0.000 0.895 637 D CB 0.617 41.353 40.800 -0.106 0.000 1.192 637 D HN 0.399 nan 8.370 nan 0.000 0.438 638 Y N -0.139 120.169 120.300 0.013 0.000 2.256 638 Y HA -0.164 4.385 4.550 -0.001 0.000 0.288 638 Y C 2.593 178.528 175.900 0.058 0.000 1.155 638 Y CA 1.237 59.355 58.100 0.030 0.000 1.203 638 Y CB -0.586 37.877 38.460 0.005 0.000 0.980 638 Y HN 0.594 nan 8.280 nan 0.000 0.530 639 E N -0.366 119.944 120.200 0.182 0.000 2.047 639 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 639 E C 2.260 178.960 176.600 0.165 0.000 0.987 639 E CA 1.365 57.855 56.400 0.151 0.000 0.799 639 E CB -0.033 29.721 29.700 0.091 0.000 0.752 639 E HN 0.334 nan 8.360 nan 0.000 0.449 640 S N 0.641 116.406 115.700 0.109 0.000 2.382 640 S HA -0.177 4.292 4.470 -0.001 0.000 0.228 640 S C 1.792 176.458 174.600 0.110 0.000 1.027 640 S CA 1.065 59.319 58.200 0.090 0.000 0.991 640 S CB -0.206 63.018 63.200 0.040 0.000 0.823 640 S HN 0.320 nan 8.310 nan 0.000 0.469 641 E N 0.373 120.653 120.200 0.134 0.000 2.072 641 E HA -0.216 4.133 4.350 -0.001 0.000 0.191 641 E C 1.969 178.674 176.600 0.175 0.000 0.985 641 E CA 1.046 57.537 56.400 0.152 0.000 0.801 641 E CB -0.168 29.642 29.700 0.184 0.000 0.750 641 E HN 0.654 nan 8.360 nan 0.000 0.452 642 H N 0.081 119.217 119.070 0.110 0.000 2.352 642 H HA -0.091 4.464 4.556 -0.001 0.000 0.299 642 H C 1.988 177.362 175.328 0.078 0.000 1.097 642 H CA 1.937 58.037 56.048 0.087 0.000 1.311 642 H CB -0.114 29.694 29.762 0.076 0.000 1.377 642 H HN -0.023 nan 8.280 nan 0.000 0.504 643 V N 0.491 120.448 119.914 0.071 0.000 2.343 643 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 643 V C 2.502 178.593 176.094 -0.006 0.000 1.051 643 V CA 2.013 64.322 62.300 0.015 0.000 1.036 643 V CB -0.465 31.407 31.823 0.083 0.000 0.654 643 V HN 0.463 nan 8.190 nan 0.000 0.451 644 I N -0.952 119.643 120.570 0.042 0.000 2.353 644 I HA -0.201 3.968 4.170 -0.001 0.000 0.248 644 I C 2.391 178.539 176.117 0.051 0.000 1.119 644 I CA 1.154 62.496 61.300 0.070 0.000 1.417 644 I CB -0.318 37.765 38.000 0.138 0.000 1.078 644 I HN 0.241 nan 8.210 nan 0.000 0.421 645 M N -0.102 119.514 119.600 0.027 0.000 2.319 645 M HA -0.072 4.408 4.480 -0.001 0.000 0.265 645 M C 2.210 178.484 176.300 -0.043 0.000 1.068 645 M CA 1.384 56.688 55.300 0.007 0.000 1.118 645 M CB -1.120 31.495 32.600 0.024 0.000 1.395 645 M HN 0.168 nan 8.290 nan 0.000 0.435 646 R N 0.076 120.496 120.500 -0.133 0.000 2.189 646 R HA -0.027 4.313 4.340 -0.001 0.000 0.218 646 R C 1.045 177.389 176.300 0.073 0.000 1.074 646 R CA 0.648 56.683 56.100 -0.107 0.000 0.991 646 R CB -0.042 30.110 30.300 -0.246 0.000 0.883 646 R HN 0.391 nan 8.270 nan 0.000 0.457 647 N N 0.141 118.865 118.700 0.040 0.000 2.336 647 N HA -0.048 4.691 4.740 -0.001 0.000 0.189 647 N C 1.283 176.777 175.510 -0.026 0.000 1.113 647 N CA 0.253 53.313 53.050 0.016 0.000 0.858 647 N CB 0.228 38.691 38.487 -0.040 0.000 0.970 647 N HN 0.049 nan 8.380 nan 0.000 0.471 648 M N 1.348 120.974 119.600 0.043 0.000 2.149 648 M HA -0.156 4.324 4.480 -0.001 0.000 0.261 648 M C 1.990 178.292 176.300 0.003 0.000 1.064 648 M CA 1.549 56.852 55.300 0.005 0.000 1.102 648 M CB -0.602 32.007 32.600 0.015 0.000 1.369 648 M HN 0.321 nan 8.290 nan 0.000 0.408 649 H N -1.319 117.735 119.070 -0.026 0.000 2.457 649 H HA -0.052 4.504 4.556 -0.001 0.000 0.294 649 H C 1.352 176.678 175.328 -0.003 0.000 1.064 649 H CA 1.453 57.491 56.048 -0.016 0.000 1.330 649 H CB -0.528 29.227 29.762 -0.012 0.000 1.395 649 H HN 0.438 nan 8.280 nan 0.000 0.541 650 K N 0.180 120.220 120.400 -0.600 0.000 2.284 650 K HA 0.174 4.494 4.320 -0.001 0.000 0.198 650 K C 2.367 178.880 176.600 -0.144 0.000 1.048 650 K CA 0.411 56.481 56.287 -0.361 0.000 0.987 650 K CB 0.534 32.812 32.500 -0.370 0.000 0.800 650 K HN 0.203 nan 8.250 nan 0.000 0.486 651 I N 1.335 121.827 120.570 -0.130 0.000 2.315 651 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 651 I C 2.296 178.370 176.117 -0.071 0.000 1.117 651 I CA 0.969 62.222 61.300 -0.078 0.000 1.404 651 I CB -0.192 37.759 38.000 -0.081 0.000 1.071 651 I HN 0.289 nan 8.210 nan 0.000 0.419 652 C N -0.551 118.706 119.300 -0.072 0.000 2.693 652 C HA 0.247 4.707 4.460 -0.001 0.000 0.286 652 C C 0.987 175.955 174.990 -0.036 0.000 1.277 652 C CA -0.966 58.016 59.018 -0.060 0.000 1.705 652 C CB -1.745 25.959 27.740 -0.060 0.000 1.879 652 C HN 0.108 nan 8.230 nan 0.000 0.607 653 K N 1.767 122.147 120.400 -0.033 0.000 2.382 653 K HA 0.385 4.705 4.320 -0.001 0.000 0.286 653 K C 1.269 177.859 176.600 -0.017 0.000 1.062 653 K CA 1.088 57.364 56.287 -0.019 0.000 1.000 653 K CB 0.128 32.617 32.500 -0.019 0.000 0.954 653 K HN 0.766 nan 8.250 nan 0.000 0.470 654 G N 3.023 111.816 108.800 -0.012 0.000 2.143 654 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.248 654 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.248 654 G C -0.152 174.739 174.900 -0.016 0.000 0.991 654 G CA 0.751 45.845 45.100 -0.010 0.000 0.689 654 G HN 0.709 nan 8.290 nan 0.000 0.522 655 R N -2.364 118.122 120.500 -0.023 0.000 2.747 655 R HA 0.759 5.099 4.340 -0.001 0.000 0.272 655 R C -1.161 175.117 176.300 -0.037 0.000 1.032 655 R CA -0.664 55.416 56.100 -0.032 0.000 0.896 655 R CB 0.483 30.757 30.300 -0.044 0.000 1.253 655 R HN 0.060 nan 8.270 nan 0.000 0.461 656 T N 1.050 115.579 114.554 -0.042 0.000 2.794 656 T HA 0.487 4.837 4.350 -0.001 0.000 0.280 656 T C -0.917 173.742 174.700 -0.069 0.000 0.987 656 T CA -0.574 61.501 62.100 -0.042 0.000 0.993 656 T CB 1.511 70.366 68.868 -0.022 0.000 0.939 656 T HN 0.305 nan 8.240 nan 0.000 0.449 657 V N 5.161 125.024 119.914 -0.086 0.000 2.409 657 V HA 0.517 4.637 4.120 -0.001 0.000 0.291 657 V C -0.321 175.710 176.094 -0.105 0.000 1.020 657 V CA -0.765 61.448 62.300 -0.144 0.000 0.848 657 V CB 1.351 33.044 31.823 -0.218 0.000 0.990 657 V HN 0.770 nan 8.190 nan 0.000 0.430 658 I N 6.109 126.624 120.570 -0.092 0.000 2.362 658 I HA 0.517 4.686 4.170 -0.001 0.000 0.289 658 I C -0.609 175.506 176.117 -0.004 0.000 0.994 658 I CA -0.280 61.004 61.300 -0.028 0.000 1.158 658 I CB 1.648 39.654 38.000 0.010 0.000 1.315 658 I HN 0.423 nan 8.210 nan 0.000 0.451 659 I N 7.291 127.877 120.570 0.027 0.000 2.382 659 I HA 0.407 4.577 4.170 -0.001 0.000 0.285 659 I C -0.353 175.831 176.117 0.112 0.000 1.007 659 I CA -0.421 60.938 61.300 0.099 0.000 1.142 659 I CB 1.416 39.471 38.000 0.092 0.000 1.289 659 I HN 0.398 nan 8.210 nan 0.000 0.453 660 I N 6.000 126.650 120.570 0.132 0.000 2.325 660 I HA 0.606 4.776 4.170 -0.001 0.000 0.291 660 I C 0.279 176.465 176.117 0.115 0.000 1.019 660 I CA -0.052 61.314 61.300 0.110 0.000 1.302 660 I CB 1.231 39.290 38.000 0.098 0.000 1.401 660 I HN 0.646 nan 8.210 nan 0.000 0.485 661 A N 4.437 127.320 122.820 0.105 0.000 2.455 661 A HA 0.749 5.068 4.320 -0.001 0.000 0.300 661 A C 0.297 177.931 177.584 0.083 0.000 1.040 661 A CA -0.319 51.778 52.037 0.099 0.000 0.697 661 A CB 1.609 20.680 19.000 0.118 0.000 1.265 661 A HN 0.788 nan 8.150 nan 0.000 0.407 662 A N 1.347 124.207 122.820 0.066 0.000 2.016 662 A HA 0.140 4.460 4.320 -0.001 0.000 0.217 662 A C 1.315 178.929 177.584 0.049 0.000 1.162 662 A CA 0.733 52.800 52.037 0.050 0.000 0.662 662 A CB -0.104 18.918 19.000 0.035 0.000 0.812 662 A HN 0.689 nan 8.150 nan 0.000 0.450 663 R N 0.439 120.981 120.500 0.069 0.000 2.242 663 R HA 0.330 4.670 4.340 -0.001 0.000 0.334 663 R C 0.070 176.428 176.300 0.096 0.000 1.071 663 R CA -0.370 55.780 56.100 0.083 0.000 0.922 663 R CB 0.270 30.643 30.300 0.123 0.000 1.023 663 R HN 0.275 nan 8.270 nan 0.000 0.458 664 L N 2.753 124.023 121.223 0.079 0.000 2.456 664 L HA -0.139 4.201 4.340 -0.001 0.000 0.224 664 L C 2.140 179.122 176.870 0.187 0.000 1.148 664 L CA 1.410 56.324 54.840 0.123 0.000 0.825 664 L CB -0.093 42.007 42.059 0.067 0.000 0.937 664 L HN 0.672 nan 8.230 nan 0.000 0.450 665 S N -3.319 112.464 115.700 0.138 0.000 2.470 665 S HA -0.094 4.376 4.470 -0.001 0.000 0.225 665 S C 1.873 176.540 174.600 0.112 0.000 1.006 665 S CA 0.935 59.205 58.200 0.118 0.000 0.934 665 S CB -0.555 62.669 63.200 0.041 0.000 0.778 665 S HN 0.383 nan 8.310 nan 0.000 0.517 666 T N 2.595 117.228 114.554 0.131 0.000 2.788 666 T HA -0.032 4.317 4.350 -0.001 0.000 0.268 666 T C 1.554 176.327 174.700 0.122 0.000 1.044 666 T CA 1.582 63.763 62.100 0.134 0.000 1.139 666 T CB -0.444 68.511 68.868 0.145 0.000 0.867 666 T HN 0.622 nan 8.240 nan 0.000 0.454 667 V N -1.087 118.909 119.914 0.136 0.000 3.121 667 V HA 0.448 4.567 4.120 -0.001 0.000 0.344 667 V C 1.667 177.843 176.094 0.137 0.000 1.390 667 V CA -0.474 61.903 62.300 0.128 0.000 1.177 667 V CB -0.228 31.679 31.823 0.141 0.000 1.163 667 V HN 0.190 nan 8.190 nan 0.000 0.484 668 K N 1.885 122.348 120.400 0.104 0.000 2.063 668 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 668 K C 1.210 177.777 176.600 -0.054 0.000 1.048 668 K CA 2.355 58.636 56.287 -0.009 0.000 0.928 668 K CB -0.031 32.382 32.500 -0.144 0.000 0.713 668 K HN 0.663 nan 8.250 nan 0.000 0.442 669 N N -0.119 118.570 118.700 -0.017 0.000 2.276 669 N HA 0.119 4.859 4.740 -0.001 0.000 0.212 669 N C -0.699 174.815 175.510 0.007 0.000 1.127 669 N CA -0.305 52.735 53.050 -0.016 0.000 0.834 669 N CB 0.915 39.392 38.487 -0.018 0.000 1.014 669 N HN 0.167 nan 8.380 nan 0.000 0.491 670 A N 0.315 123.151 122.820 0.028 0.000 2.425 670 A HA 0.058 4.378 4.320 -0.001 0.000 0.242 670 A C 0.850 178.442 177.584 0.013 0.000 1.077 670 A CA -0.204 51.847 52.037 0.023 0.000 0.781 670 A CB 0.397 19.420 19.000 0.038 0.000 1.020 670 A HN 0.193 nan 8.150 nan 0.000 0.494 671 D N 0.063 120.466 120.400 0.004 0.000 2.117 671 D HA -0.066 4.573 4.640 -0.001 0.000 0.197 671 D C 0.792 177.089 176.300 -0.006 0.000 0.987 671 D CA 1.448 55.447 54.000 -0.001 0.000 0.829 671 D CB 0.205 41.004 40.800 -0.003 0.000 0.961 671 D HN 0.538 nan 8.370 nan 0.000 0.460 672 R N -0.081 120.415 120.500 -0.005 0.000 2.604 672 R HA 0.479 4.819 4.340 -0.001 0.000 0.281 672 R C -1.464 174.829 176.300 -0.011 0.000 1.020 672 R CA -0.511 55.579 56.100 -0.017 0.000 0.899 672 R CB 1.573 31.863 30.300 -0.016 0.000 1.205 672 R HN -0.145 nan 8.270 nan 0.000 0.450 673 I N 5.135 125.684 120.570 -0.034 0.000 2.404 673 I HA 0.395 4.565 4.170 -0.001 0.000 0.293 673 I C -0.174 175.926 176.117 -0.027 0.000 0.992 673 I CA -0.801 60.489 61.300 -0.016 0.000 1.149 673 I CB 1.939 39.919 38.000 -0.032 0.000 1.315 673 I HN 0.435 nan 8.210 nan 0.000 0.446 674 I N 6.281 126.857 120.570 0.010 0.000 2.377 674 I HA 0.365 4.535 4.170 -0.001 0.000 0.293 674 I C -0.547 175.596 176.117 0.045 0.000 0.987 674 I CA -0.808 60.496 61.300 0.006 0.000 1.185 674 I CB 1.945 39.937 38.000 -0.013 0.000 1.341 674 I HN 0.199 nan 8.210 nan 0.000 0.455 675 V N 6.692 126.634 119.914 0.046 0.000 2.384 675 V HA 0.425 4.545 4.120 -0.001 0.000 0.287 675 V C 0.150 176.274 176.094 0.050 0.000 1.020 675 V CA -0.638 61.711 62.300 0.082 0.000 0.850 675 V CB 1.410 33.308 31.823 0.124 0.000 0.987 675 V HN 0.583 nan 8.190 nan 0.000 0.436 676 M N 3.945 123.575 119.600 0.050 0.000 2.318 676 M HA 0.652 5.131 4.480 -0.001 0.000 0.347 676 M C -0.419 175.908 176.300 0.044 0.000 1.175 676 M CA -0.454 54.867 55.300 0.034 0.000 1.075 676 M CB 1.333 33.950 32.600 0.029 0.000 1.614 676 M HN 0.784 nan 8.290 nan 0.000 0.456 677 E N 1.986 122.206 120.200 0.035 0.000 2.307 677 E HA 0.284 4.634 4.350 -0.001 0.000 0.280 677 E C -1.226 175.391 176.600 0.029 0.000 0.900 677 E CA -0.301 56.120 56.400 0.035 0.000 0.790 677 E CB 0.920 30.640 29.700 0.033 0.000 1.261 677 E HN 0.548 nan 8.360 nan 0.000 0.405 678 K N 3.485 123.904 120.400 0.032 0.000 3.278 678 K HA -0.241 4.079 4.320 -0.001 0.000 0.270 678 K C 0.535 177.156 176.600 0.034 0.000 0.955 678 K CA 0.903 57.209 56.287 0.031 0.000 0.723 678 K CB -1.754 30.760 32.500 0.023 0.000 1.382 678 K HN 1.155 nan 8.250 nan 0.000 0.461 679 G N 0.050 108.874 108.800 0.040 0.000 2.160 679 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.251 679 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.251 679 G C -0.260 174.655 174.900 0.025 0.000 1.008 679 G CA 0.921 46.047 45.100 0.042 0.000 0.724 679 G HN 0.409 nan 8.290 nan 0.000 0.514 680 K N -0.552 119.858 120.400 0.016 0.000 2.422 680 K HA 0.582 4.902 4.320 -0.001 0.000 0.251 680 K C 0.037 176.636 176.600 -0.001 0.000 0.933 680 K CA -1.150 55.141 56.287 0.006 0.000 0.798 680 K CB 2.100 34.606 32.500 0.011 0.000 1.238 680 K HN 0.106 nan 8.250 nan 0.000 0.428 681 I N 3.427 123.988 120.570 -0.016 0.000 2.372 681 I HA -0.058 4.112 4.170 -0.001 0.000 0.298 681 I C 1.107 177.222 176.117 -0.004 0.000 1.137 681 I CA -0.094 61.196 61.300 -0.017 0.000 1.314 681 I CB 0.336 38.313 38.000 -0.038 0.000 1.444 681 I HN 0.472 nan 8.210 nan 0.000 0.541 682 V N 5.075 124.994 119.914 0.008 0.000 2.599 682 V HA 0.013 4.133 4.120 -0.001 0.000 0.245 682 V C 0.829 176.929 176.094 0.010 0.000 1.046 682 V CA 1.262 63.569 62.300 0.012 0.000 1.065 682 V CB -0.353 31.483 31.823 0.021 0.000 0.703 682 V HN 0.688 nan 8.190 nan 0.000 0.464 683 E N -0.777 119.430 120.200 0.013 0.000 2.343 683 E HA 0.667 5.016 4.350 -0.001 0.000 0.270 683 E C -0.825 175.761 176.600 -0.022 0.000 0.895 683 E CA -0.442 55.958 56.400 -0.001 0.000 0.767 683 E CB 2.533 32.244 29.700 0.020 0.000 1.248 683 E HN 0.226 nan 8.360 nan 0.000 0.440 684 Q N 1.035 120.805 119.800 -0.050 0.000 2.364 684 Q HA 0.576 4.916 4.340 -0.001 0.000 0.257 684 Q C -1.219 174.730 176.000 -0.086 0.000 0.956 684 Q CA -0.382 55.384 55.803 -0.061 0.000 0.924 684 Q CB 1.766 30.481 28.738 -0.038 0.000 1.413 684 Q HN 0.746 nan 8.270 nan 0.000 0.418 685 G N 2.321 111.055 108.800 -0.109 0.000 2.341 685 G HA2 0.084 4.044 3.960 -0.001 0.000 0.293 685 G HA3 0.084 4.044 3.960 -0.001 0.000 0.293 685 G C -1.652 173.165 174.900 -0.140 0.000 1.298 685 G CA -1.008 44.024 45.100 -0.114 0.000 0.868 685 G HN 0.429 nan 8.290 nan 0.000 0.540 686 K N -0.807 119.526 120.400 -0.112 0.000 2.219 686 K HA 0.280 4.600 4.320 -0.001 0.000 0.258 686 K C 1.313 177.826 176.600 -0.143 0.000 1.008 686 K CA -0.019 56.217 56.287 -0.085 0.000 0.928 686 K CB 0.990 33.466 32.500 -0.040 0.000 0.983 686 K HN 0.733 nan 8.250 nan 0.000 0.484 687 H N 2.201 121.168 119.070 -0.172 0.000 2.289 687 H HA -0.197 4.359 4.556 -0.000 0.000 0.294 687 H C 1.227 176.443 175.328 -0.186 0.000 1.095 687 H CA 2.209 58.142 56.048 -0.192 0.000 1.256 687 H CB 0.354 30.090 29.762 -0.043 0.000 1.359 687 H HN 0.450 nan 8.280 nan 0.000 0.487 688 K N 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56.084 54.840 -0.093 0.000 0.820 691 L CB -0.240 41.636 42.059 -0.305 0.000 0.944 691 L HN 0.043 nan 8.230 nan 0.000 0.452 692 S N -0.840 114.821 115.700 -0.064 0.000 2.423 692 S HA -0.046 4.424 4.470 -0.001 0.000 0.231 692 S C 0.727 175.320 174.600 -0.011 0.000 1.014 692 S CA 0.374 58.555 58.200 -0.032 0.000 0.965 692 S CB -0.308 62.871 63.200 -0.035 0.000 0.785 692 S HN 0.401 nan 8.310 nan 0.000 0.495 693 E N 2.314 122.507 120.200 -0.011 0.000 2.328 693 E HA 0.037 4.387 4.350 -0.001 0.000 0.265 693 E C -1.725 174.894 176.600 0.031 0.000 1.057 693 E CA -1.413 54.992 56.400 0.008 0.000 0.916 693 E CB 0.848 30.552 29.700 0.006 0.000 0.993 693 E HN 0.238 nan 8.360 nan 0.000 0.446 694 P HA -0.104 nan 4.420 nan 0.000 0.231 694 P C 0.713 178.044 177.300 0.052 0.000 1.168 694 P CA 0.866 63.992 63.100 0.044 0.000 0.779 694 P CB 0.273 31.993 31.700 0.034 0.000 0.844 695 E N -0.061 120.164 120.200 0.040 0.000 2.452 695 E HA 0.055 4.405 4.350 -0.001 0.000 0.197 695 E C 0.709 177.335 176.600 0.045 0.000 1.022 695 E CA -0.217 56.204 56.400 0.034 0.000 0.890 695 E CB -0.333 29.378 29.700 0.017 0.000 0.918 695 E HN 0.102 nan 8.360 nan 0.000 0.496 696 S N 0.653 116.390 115.700 0.063 0.000 2.573 696 S HA 0.007 4.477 4.470 -0.001 0.000 0.277 696 S C 1.008 175.684 174.600 0.127 0.000 1.346 696 S CA -0.655 57.595 58.200 0.083 0.000 1.034 696 S CB 1.320 64.576 63.200 0.093 0.000 0.879 696 S HN 0.261 nan 8.310 nan 0.000 0.528 697 L N 1.612 122.913 121.223 0.130 0.000 2.141 697 L HA 0.059 4.399 4.340 -0.001 0.000 0.209 697 L C 2.029 179.040 176.870 0.235 0.000 1.094 697 L CA 1.586 56.529 54.840 0.171 0.000 0.763 697 L CB -1.336 40.798 42.059 0.124 0.000 0.908 697 L HN 0.893 nan 8.230 nan 0.000 0.437 698 Y N -0.298 120.051 120.300 0.082 0.000 2.128 698 Y HA -0.272 4.278 4.550 -0.001 0.000 0.284 698 Y C 2.619 178.564 175.900 0.076 0.000 1.154 698 Y CA 2.104 60.238 58.100 0.056 0.000 1.149 698 Y CB -0.343 38.108 38.460 -0.014 0.000 0.976 698 Y HN 0.238 nan 8.280 nan 0.000 0.505 699 S N 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59.253 58.100 -0.276 0.000 1.181 702 Y CB 0.038 38.300 38.460 -0.329 0.000 0.989 702 Y HN 0.139 nan 8.280 nan 0.000 0.527 703 Q N 0.177 119.921 119.800 -0.094 0.000 2.170 703 Q HA -0.146 4.194 4.340 -0.001 0.000 0.203 703 Q C 2.286 178.156 176.000 -0.217 0.000 0.976 703 Q CA 1.427 57.154 55.803 -0.127 0.000 0.858 703 Q CB -0.296 28.423 28.738 -0.031 0.000 0.907 703 Q HN 0.557 nan 8.270 nan 0.000 0.433 704 L N 0.367 121.421 121.223 -0.282 0.000 2.291 704 L HA -0.147 4.192 4.340 -0.001 0.000 0.214 704 L C 2.561 179.291 176.870 -0.234 0.000 1.120 704 L CA 0.772 55.452 54.840 -0.266 0.000 0.799 704 L CB -0.192 41.658 42.059 -0.349 0.000 0.925 704 L HN 0.272 nan 8.230 nan 0.000 0.446 705 Q N -0.273 119.350 119.800 -0.295 0.000 2.123 705 Q HA -0.136 4.203 4.340 -0.001 0.000 0.196 705 Q C 2.293 178.109 176.000 -0.308 0.000 0.958 705 Q CA 1.510 57.141 55.803 -0.287 0.000 0.841 705 Q CB 0.175 28.716 28.738 -0.329 0.000 0.915 705 Q HN 0.573 nan 8.270 nan 0.000 0.455 706 S N 0.234 115.679 115.700 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