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 2fgk_1_C 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 LIFDQATSAL DYESEHVIMR NMHKICKGRT VIIIAHRLST DATA SEQUENCE VKNADRIIVM EKGKIVEQGK HKELLSEPES LYSYLYQLQS D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 467 D HA 0.000 nan 4.640 nan 0.000 0.175 467 D C 0.000 176.312 176.300 0.019 0.000 2.045 467 D CA 0.000 54.014 54.000 0.023 0.000 0.868 467 D CB 0.000 40.809 40.800 0.015 0.000 0.688 468 I N 1.261 121.840 120.570 0.016 0.000 2.498 468 I HA 0.496 4.666 4.170 0.000 0.000 0.290 468 I C -0.718 175.391 176.117 -0.013 0.000 1.032 468 I CA -0.387 60.903 61.300 -0.017 0.000 1.073 468 I CB 2.253 40.259 38.000 0.010 0.000 1.251 468 I HN 0.195 nan 8.210 nan 0.000 0.426 469 T N 5.476 119.963 114.554 -0.112 0.000 2.848 469 T HA 0.542 4.892 4.350 0.000 0.000 0.285 469 T C -0.746 173.816 174.700 -0.229 0.000 0.995 469 T CA -0.443 61.619 62.100 -0.063 0.000 0.970 469 T CB 1.002 69.850 68.868 -0.033 0.000 0.976 469 T HN 0.106 nan 8.240 nan 0.000 0.441 470 F N 2.437 122.391 119.950 0.007 0.000 2.361 470 F HA 0.457 4.984 4.527 0.000 0.000 0.364 470 F C 1.031 176.837 175.800 0.010 0.000 1.117 470 F CA -0.904 57.099 58.000 0.006 0.000 1.071 470 F CB 1.113 40.116 39.000 0.004 0.000 1.188 470 F HN 0.139 nan 8.300 nan 0.000 0.464 471 R N 3.335 123.909 120.500 0.124 0.000 2.246 471 R HA 0.219 4.559 4.340 0.000 0.000 0.332 471 R C -0.272 176.082 176.300 0.091 0.000 0.974 471 R CA -0.590 55.563 56.100 0.088 0.000 0.837 471 R CB 0.716 31.041 30.300 0.042 0.000 1.145 471 R HN 0.635 nan 8.270 nan 0.000 0.467 472 N N 2.285 121.038 118.700 0.090 0.000 2.699 472 N HA -0.206 4.534 4.740 0.000 0.000 0.256 472 N C -0.420 175.145 175.510 0.090 0.000 0.993 472 N CA 0.891 53.986 53.050 0.075 0.000 0.759 472 N CB -0.567 37.953 38.487 0.054 0.000 0.906 472 N HN 0.527 nan 8.380 nan 0.000 0.541 473 I N 0.569 121.213 120.570 0.124 0.000 2.452 473 I HA 0.097 4.267 4.170 0.000 0.000 0.287 473 I C 1.148 177.339 176.117 0.123 0.000 1.079 473 I CA 0.193 61.582 61.300 0.147 0.000 1.387 473 I CB 0.699 38.841 38.000 0.238 0.000 1.404 473 I HN 0.083 nan 8.210 nan 0.000 0.522 474 R N 6.933 127.509 120.500 0.127 0.000 2.439 474 R HA 0.454 4.794 4.340 0.000 0.000 0.310 474 R C -1.904 174.506 176.300 0.184 0.000 0.955 474 R CA -0.518 55.654 56.100 0.119 0.000 0.853 474 R CB 1.428 31.770 30.300 0.071 0.000 1.171 474 R HN 0.404 nan 8.270 nan 0.000 0.449 475 F N 5.101 125.046 119.950 -0.008 0.000 2.547 475 F HA 0.498 5.025 4.527 0.000 0.000 0.316 475 F C -1.080 174.683 175.800 -0.062 0.000 1.121 475 F CA -0.759 57.211 58.000 -0.049 0.000 0.911 475 F CB 1.255 40.201 39.000 -0.089 0.000 1.179 475 F HN 0.557 nan 8.300 nan 0.000 0.443 476 R N 4.117 124.024 120.500 -0.988 0.000 2.744 476 R HA 0.406 4.746 4.340 0.000 0.000 0.279 476 R C -0.792 174.712 176.300 -1.327 0.000 0.977 476 R CA -0.651 54.928 56.100 -0.869 0.000 0.906 476 R CB 1.175 31.270 30.300 -0.340 0.000 1.197 476 R HN 0.704 nan 8.270 nan 0.000 0.463 477 Y N 0.985 120.785 120.300 -0.833 0.000 2.184 477 Y HA 0.078 4.628 4.550 -0.000 0.000 0.290 477 Y C 0.586 176.348 175.900 -0.230 0.000 1.129 477 Y CA 1.305 59.100 58.100 -0.508 0.000 1.144 477 Y CB 0.375 38.692 38.460 -0.237 0.000 0.995 477 Y HN 0.289 nan 8.280 nan 0.000 0.513 478 K N -1.052 119.339 120.400 -0.015 0.000 2.295 478 K HA 0.219 4.539 4.320 0.000 0.000 0.239 478 K C -2.062 174.521 176.600 -0.029 0.000 0.991 478 K CA -1.919 54.374 56.287 0.011 0.000 0.845 478 K CB 1.434 33.954 32.500 0.033 0.000 1.197 478 K HN -0.293 nan 8.250 nan 0.000 0.441 479 P HA -0.237 nan 4.420 nan 0.000 0.216 479 P C 0.243 177.532 177.300 -0.018 0.000 1.167 479 P CA 1.688 64.784 63.100 -0.008 0.000 0.933 479 P CB 0.216 31.921 31.700 0.008 0.000 0.793 480 D N -1.535 118.858 120.400 -0.012 0.000 2.333 480 D HA -0.008 4.632 4.640 0.000 0.000 0.208 480 D C 0.839 177.126 176.300 -0.021 0.000 0.984 480 D CA 0.370 54.362 54.000 -0.013 0.000 0.873 480 D CB -0.547 40.249 40.800 -0.006 0.000 0.935 480 D HN 0.239 nan 8.370 nan 0.000 0.521 481 S N 0.905 116.589 115.700 -0.027 0.000 2.587 481 S HA 0.237 4.707 4.470 0.000 0.000 0.260 481 S C -2.442 172.135 174.600 -0.038 0.000 1.353 481 S CA -1.097 57.086 58.200 -0.029 0.000 0.995 481 S CB 0.498 63.683 63.200 -0.024 0.000 0.912 481 S HN -0.156 nan 8.310 nan 0.000 0.568 482 P HA 0.274 nan 4.420 nan 0.000 0.274 482 P C -0.850 176.430 177.300 -0.033 0.000 1.231 482 P CA -0.690 62.398 63.100 -0.021 0.000 0.790 482 P CB 0.304 32.001 31.700 -0.006 0.000 0.951 483 V N 4.308 124.205 119.914 -0.028 0.000 2.479 483 V HA -0.037 4.083 4.120 0.000 0.000 0.281 483 V C 1.585 177.684 176.094 0.008 0.000 1.031 483 V CA 0.504 62.786 62.300 -0.031 0.000 1.038 483 V CB -0.061 31.754 31.823 -0.013 0.000 0.981 483 V HN 0.472 nan 8.190 nan 0.000 0.478 484 I N 4.809 125.393 120.570 0.024 0.000 2.556 484 I HA 0.177 4.347 4.170 0.000 0.000 0.251 484 I C 0.653 176.834 176.117 0.107 0.000 1.105 484 I CA 1.168 62.529 61.300 0.103 0.000 1.436 484 I CB -0.124 38.005 38.000 0.214 0.000 1.139 484 I HN 0.381 nan 8.210 nan 0.000 0.438 485 L N 1.883 123.181 121.223 0.126 0.000 2.319 485 L HA 0.386 4.726 4.340 0.000 0.000 0.281 485 L C -0.636 176.280 176.870 0.077 0.000 1.005 485 L CA -0.386 54.514 54.840 0.099 0.000 0.828 485 L CB 1.846 43.975 42.059 0.117 0.000 1.227 485 L HN -0.009 nan 8.230 nan 0.000 0.415 486 D N 4.261 124.690 120.400 0.049 0.000 2.441 486 D HA 0.114 4.755 4.640 0.000 0.000 0.231 486 D C 0.033 176.355 176.300 0.036 0.000 1.073 486 D CA -0.243 53.781 54.000 0.040 0.000 0.850 486 D CB 0.839 41.656 40.800 0.028 0.000 1.062 486 D HN 0.496 nan 8.370 nan 0.000 0.524 487 N N 3.502 122.228 118.700 0.045 0.000 2.727 487 N HA -0.168 4.572 4.740 0.000 0.000 0.251 487 N C -0.812 174.720 175.510 0.037 0.000 1.040 487 N CA 0.229 53.305 53.050 0.043 0.000 0.712 487 N CB -0.904 37.603 38.487 0.033 0.000 0.912 487 N HN 0.471 nan 8.380 nan 0.000 0.545 488 I N 0.959 121.553 120.570 0.040 0.000 2.452 488 I HA 0.111 4.281 4.170 0.000 0.000 0.287 488 I C 0.424 176.576 176.117 0.058 0.000 1.079 488 I CA 0.211 61.515 61.300 0.007 0.000 1.387 488 I CB 0.520 38.474 38.000 -0.078 0.000 1.404 488 I HN 0.219 nan 8.210 nan 0.000 0.522 489 N N 7.180 125.906 118.700 0.042 0.000 2.524 489 N HA 0.432 5.172 4.740 0.000 0.000 0.261 489 N C -1.248 174.303 175.510 0.069 0.000 0.998 489 N CA -0.444 52.654 53.050 0.081 0.000 0.915 489 N CB 2.611 41.134 38.487 0.059 0.000 1.187 489 N HN 0.349 nan 8.380 nan 0.000 0.507 490 L N 1.279 122.587 121.223 0.142 0.000 2.455 490 L HA 0.498 4.838 4.340 0.000 0.000 0.264 490 L C -0.942 176.054 176.870 0.210 0.000 0.968 490 L CA -0.281 54.636 54.840 0.128 0.000 0.827 490 L CB 2.154 44.225 42.059 0.020 0.000 1.317 490 L HN 0.223 nan 8.230 nan 0.000 0.407 491 S N 5.831 121.607 115.700 0.126 0.000 2.653 491 S HA 0.574 5.044 4.470 0.000 0.000 0.272 491 S C -0.395 174.254 174.600 0.082 0.000 1.221 491 S CA -0.287 57.975 58.200 0.102 0.000 1.149 491 S CB 0.270 63.507 63.200 0.061 0.000 1.029 491 S HN 0.487 nan 8.310 nan 0.000 0.481 492 I N 3.164 123.795 120.570 0.101 0.000 2.308 492 I HA 0.201 4.371 4.170 0.000 0.000 0.293 492 I C 0.588 176.732 176.117 0.045 0.000 1.078 492 I CA -0.321 61.023 61.300 0.072 0.000 1.292 492 I CB 0.384 38.440 38.000 0.093 0.000 1.423 492 I HN 0.338 nan 8.210 nan 0.000 0.493 493 K N 5.166 125.584 120.400 0.030 0.000 2.355 493 K HA 0.057 4.377 4.320 0.000 0.000 0.270 493 K C 0.182 176.792 176.600 0.016 0.000 1.003 493 K CA -0.210 56.089 56.287 0.020 0.000 0.957 493 K CB 0.540 33.048 32.500 0.013 0.000 0.939 493 K HN 0.480 nan 8.250 nan 0.000 0.482 494 Q N 1.178 120.986 119.800 0.014 0.000 2.315 494 Q HA 0.025 4.365 4.340 0.000 0.000 0.289 494 Q C 0.668 176.671 176.000 0.006 0.000 1.044 494 Q CA 1.481 57.290 55.803 0.011 0.000 0.920 494 Q CB 0.350 29.096 28.738 0.013 0.000 1.214 494 Q HN 0.878 nan 8.270 nan 0.000 0.392 495 G N 2.748 111.549 108.800 0.002 0.000 2.184 495 G HA2 -0.341 3.619 3.960 0.000 0.000 0.264 495 G HA3 -0.341 3.619 3.960 0.000 0.000 0.264 495 G C -0.008 174.888 174.900 -0.007 0.000 0.975 495 G CA 0.397 45.495 45.100 -0.004 0.000 0.642 495 G HN 0.668 nan 8.290 nan 0.000 0.536 496 E N 0.212 120.410 120.200 -0.003 0.000 2.338 496 E HA 0.436 4.786 4.350 0.000 0.000 0.272 496 E C 0.041 176.634 176.600 -0.013 0.000 1.029 496 E CA -0.484 55.913 56.400 -0.005 0.000 0.872 496 E CB 0.834 30.536 29.700 0.004 0.000 1.015 496 E HN 0.133 nan 8.360 nan 0.000 0.417 497 V N 7.086 126.987 119.914 -0.022 0.000 2.318 497 V HA 0.309 4.429 4.120 0.000 0.000 0.271 497 V C 0.111 176.190 176.094 -0.025 0.000 1.030 497 V CA -0.423 61.855 62.300 -0.035 0.000 0.844 497 V CB 0.662 32.453 31.823 -0.053 0.000 1.015 497 V HN 0.598 nan 8.190 nan 0.000 0.460 498 I N 3.892 124.453 120.570 -0.015 0.000 2.436 498 I HA 0.785 4.955 4.170 0.000 0.000 0.289 498 I C 0.557 176.676 176.117 0.004 0.000 1.010 498 I CA -0.323 60.975 61.300 -0.004 0.000 1.098 498 I CB 1.508 39.514 38.000 0.009 0.000 1.266 498 I HN 0.680 nan 8.210 nan 0.000 0.434 499 G N 7.804 116.609 108.800 0.009 0.000 2.348 499 G HA2 0.593 4.553 3.960 0.000 0.000 0.312 499 G HA3 0.593 4.553 3.960 0.000 0.000 0.312 499 G C -0.790 174.133 174.900 0.038 0.000 1.126 499 G CA -0.542 44.578 45.100 0.032 0.000 0.865 499 G HN 0.587 nan 8.290 nan 0.000 0.474 500 I N 2.566 123.162 120.570 0.044 0.000 2.354 500 I HA 0.347 4.517 4.170 0.000 0.000 0.286 500 I C 0.230 176.382 176.117 0.057 0.000 1.007 500 I CA -0.861 60.462 61.300 0.039 0.000 1.167 500 I CB 1.558 39.566 38.000 0.014 0.000 1.320 500 I HN 0.369 nan 8.210 nan 0.000 0.458 501 V N 2.938 122.913 119.914 0.101 0.000 3.158 501 V HA 1.132 5.252 4.120 0.000 0.000 0.315 501 V C 0.030 176.213 176.094 0.148 0.000 1.148 501 V CA -0.472 61.914 62.300 0.142 0.000 1.042 501 V CB 1.671 33.646 31.823 0.253 0.000 1.101 501 V HN 0.959 nan 8.190 nan 0.000 0.448 502 G N 0.443 109.357 108.800 0.190 0.000 2.353 502 G HA2 0.214 4.174 3.960 0.000 0.000 0.308 502 G HA3 0.214 4.174 3.960 0.000 0.000 0.308 502 G C -1.000 174.036 174.900 0.227 0.000 1.418 502 G CA -1.012 44.197 45.100 0.182 0.000 0.966 502 G HN 0.929 nan 8.290 nan 0.000 0.638 503 R N -0.068 120.530 120.500 0.162 0.000 2.758 503 R HA 0.306 4.646 4.340 0.000 0.000 0.263 503 R C 1.194 177.586 176.300 0.152 0.000 1.010 503 R CA 0.638 56.812 56.100 0.124 0.000 1.114 503 R CB 0.459 30.813 30.300 0.090 0.000 0.985 503 R HN 0.694 nan 8.270 nan 0.000 0.439 504 S N 0.699 116.450 115.700 0.084 0.000 2.546 504 S HA 0.163 4.633 4.470 0.000 0.000 0.290 504 S C 1.169 175.822 174.600 0.087 0.000 1.290 504 S CA 0.793 59.056 58.200 0.104 0.000 1.069 504 S CB 0.342 63.553 63.200 0.019 0.000 0.846 504 S HN 0.819 nan 8.310 nan 0.000 0.495 505 G N 3.067 111.927 108.800 0.100 0.000 2.157 505 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 505 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 505 G C 0.840 175.789 174.900 0.082 0.000 0.979 505 G CA 0.801 45.947 45.100 0.078 0.000 0.650 505 G HN 1.611 nan 8.290 nan 0.000 0.529 506 S N -0.644 115.112 115.700 0.094 0.000 2.522 506 S HA 0.410 4.880 4.470 0.000 0.000 0.227 506 S C 2.103 176.750 174.600 0.077 0.000 0.986 506 S CA 1.380 59.629 58.200 0.083 0.000 0.929 506 S CB 0.298 63.552 63.200 0.089 0.000 0.769 506 S HN 2.347 nan 8.310 nan 0.000 0.529 507 G N 1.216 110.070 108.800 0.089 0.000 2.168 507 G HA2 -0.219 3.741 3.960 0.000 0.000 0.197 507 G HA3 -0.219 3.741 3.960 0.000 0.000 0.197 507 G C 0.713 175.650 174.900 0.063 0.000 0.997 507 G CA 0.162 45.316 45.100 0.091 0.000 0.658 507 G HN 0.473 nan 8.290 nan 0.000 0.513 508 K N 1.069 121.503 120.400 0.056 0.000 1.991 508 K HA -0.104 4.216 4.320 0.000 0.000 0.212 508 K C 2.850 179.472 176.600 0.037 0.000 1.049 508 K CA 2.112 58.417 56.287 0.029 0.000 0.932 508 K CB -0.361 32.149 32.500 0.016 0.000 0.717 508 K HN 0.572 nan 8.250 nan 0.000 0.441 509 S N 0.520 116.261 115.700 0.067 0.000 2.428 509 S HA -0.084 4.386 4.470 0.000 0.000 0.230 509 S C 2.078 176.749 174.600 0.118 0.000 1.014 509 S CA 1.368 59.623 58.200 0.091 0.000 0.957 509 S CB -0.531 62.733 63.200 0.108 0.000 0.784 509 S HN 0.165 nan 8.310 nan 0.000 0.499 510 T N 3.014 117.647 114.554 0.132 0.000 2.684 510 T HA -0.031 4.319 4.350 0.000 0.000 0.267 510 T C 1.638 176.334 174.700 -0.006 0.000 1.036 510 T CA 1.433 63.597 62.100 0.108 0.000 1.148 510 T CB -0.664 68.308 68.868 0.173 0.000 0.863 510 T HN 0.265 nan 8.240 nan 0.000 0.436 511 L N 1.496 122.712 121.223 -0.012 0.000 1.978 511 L HA -0.209 4.132 4.340 0.000 0.000 0.218 511 L C 2.840 179.732 176.870 0.036 0.000 1.075 511 L CA 2.557 57.354 54.840 -0.071 0.000 0.767 511 L CB -1.224 40.733 42.059 -0.170 0.000 0.890 511 L HN 0.488 nan 8.230 nan 0.000 0.434 512 T N -3.830 110.752 114.554 0.047 0.000 2.881 512 T HA -0.219 4.131 4.350 0.000 0.000 0.270 512 T C 1.883 176.597 174.700 0.024 0.000 1.068 512 T CA 1.401 63.543 62.100 0.070 0.000 1.131 512 T CB -0.496 68.408 68.868 0.061 0.000 0.871 512 T HN 0.345 nan 8.240 nan 0.000 0.479 513 K N 0.747 121.176 120.400 0.048 0.000 2.209 513 K HA 0.110 4.430 4.320 0.000 0.000 0.204 513 K C 2.054 178.592 176.600 -0.105 0.000 1.048 513 K CA 1.057 57.374 56.287 0.049 0.000 0.940 513 K CB -0.333 32.355 32.500 0.314 0.000 0.729 513 K HN 0.401 nan 8.250 nan 0.000 0.451 514 L N 0.402 121.583 121.223 -0.069 0.000 2.418 514 L HA -0.020 4.320 4.340 0.000 0.000 0.218 514 L C 1.923 178.729 176.870 -0.107 0.000 1.125 514 L CA 0.436 55.222 54.840 -0.091 0.000 0.835 514 L CB -0.204 41.834 42.059 -0.036 0.000 0.953 514 L HN 0.150 nan 8.230 nan 0.000 0.454 515 I N -0.470 120.053 120.570 -0.078 0.000 2.439 515 I HA -0.231 3.939 4.170 0.000 0.000 0.251 515 I C 2.039 178.029 176.117 -0.212 0.000 1.139 515 I CA 1.153 62.375 61.300 -0.129 0.000 1.438 515 I CB -0.098 37.875 38.000 -0.045 0.000 1.085 515 I HN 0.310 nan 8.210 nan 0.000 0.427 516 Q N 0.259 119.847 119.800 -0.353 0.000 2.392 516 Q HA 0.138 4.478 4.340 0.000 0.000 0.203 516 Q C 0.316 176.007 176.000 -0.516 0.000 0.917 516 Q CA -0.117 55.358 55.803 -0.547 0.000 0.939 516 Q CB 0.360 28.469 28.738 -1.048 0.000 1.063 516 Q HN 0.180 nan 8.270 nan 0.000 0.516 517 R N -0.120 120.169 120.500 -0.351 0.000 3.416 517 R HA -0.203 4.137 4.340 0.000 0.000 0.263 517 R C -0.359 175.873 176.300 -0.112 0.000 1.053 517 R CA -0.043 55.950 56.100 -0.178 0.000 0.705 517 R CB -1.333 28.914 30.300 -0.088 0.000 1.124 517 R HN 0.248 nan 8.270 nan 0.000 0.444 518 F N -0.935 118.911 119.950 -0.173 0.000 2.234 518 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 518 F C 1.034 176.453 175.800 -0.635 0.000 1.087 518 F CA 1.116 58.861 58.000 -0.425 0.000 1.340 518 F CB -0.181 38.495 39.000 -0.540 0.000 1.031 518 F HN 0.096 nan 8.300 nan 0.000 0.500 519 Y N -0.787 119.571 120.300 0.097 0.000 2.512 519 Y HA 0.538 5.089 4.550 0.001 0.000 0.348 519 Y C -0.055 175.812 175.900 -0.055 0.000 0.990 519 Y CA -2.053 56.059 58.100 0.021 0.000 1.033 519 Y CB 1.621 39.991 38.460 -0.149 0.000 1.259 519 Y HN -0.248 nan 8.280 nan 0.000 0.461 520 I N 1.287 121.990 120.570 0.221 0.000 2.433 520 I HA 0.668 4.838 4.170 0.000 0.000 0.292 520 I C -2.731 173.535 176.117 0.249 0.000 1.001 520 I CA -2.370 59.020 61.300 0.149 0.000 1.119 520 I CB 1.697 39.764 38.000 0.112 0.000 1.289 520 I HN 0.284 nan 8.210 nan 0.000 0.438 521 P HA 0.157 nan 4.420 nan 0.000 0.277 521 P C 0.068 177.477 177.300 0.182 0.000 1.240 521 P CA -0.267 63.002 63.100 0.282 0.000 0.798 521 P CB 1.061 32.876 31.700 0.190 0.000 0.979 522 E N 0.994 121.286 120.200 0.154 0.000 2.358 522 E HA -0.064 4.286 4.350 0.000 0.000 0.195 522 E C 0.337 176.980 176.600 0.071 0.000 1.010 522 E CA 0.253 56.705 56.400 0.086 0.000 0.856 522 E CB 0.203 29.931 29.700 0.047 0.000 0.795 522 E HN 0.409 nan 8.360 nan 0.000 0.504 523 N N -0.293 118.457 118.700 0.083 0.000 2.367 523 N HA 0.343 5.083 4.740 0.000 0.000 0.278 523 N C -0.479 175.076 175.510 0.076 0.000 1.117 523 N CA 0.384 53.475 53.050 0.067 0.000 0.867 523 N CB 2.013 40.533 38.487 0.056 0.000 1.649 523 N HN 0.209 nan 8.380 nan 0.000 0.479 524 G N 1.538 110.373 108.800 0.060 0.000 2.828 524 G HA2 -0.190 3.771 3.960 0.000 0.000 0.463 524 G HA3 -0.190 3.771 3.960 0.000 0.000 0.463 524 G C -1.477 173.454 174.900 0.051 0.000 1.394 524 G CA -0.450 44.685 45.100 0.059 0.000 0.862 524 G HN 0.699 nan 8.290 nan 0.000 0.540 525 Q N -1.822 117.999 119.800 0.036 0.000 2.451 525 Q HA 0.719 5.059 4.340 0.000 0.000 0.281 525 Q C -0.406 175.565 176.000 -0.049 0.000 1.099 525 Q CA -0.944 54.860 55.803 0.002 0.000 0.806 525 Q CB 2.551 31.285 28.738 -0.007 0.000 1.419 525 Q HN 0.898 nan 8.270 nan 0.000 0.427 526 V N 1.748 121.596 119.914 -0.110 0.000 2.417 526 V HA 0.590 4.710 4.120 0.000 0.000 0.291 526 V C -0.940 175.047 176.094 -0.178 0.000 1.024 526 V CA -0.692 61.447 62.300 -0.268 0.000 0.861 526 V CB 0.911 32.534 31.823 -0.334 0.000 0.985 526 V HN 0.528 nan 8.190 nan 0.000 0.436 527 L N 5.660 126.767 121.223 -0.193 0.000 2.386 527 L HA 0.618 4.958 4.340 0.000 0.000 0.271 527 L C -0.531 176.306 176.870 -0.056 0.000 0.993 527 L CA -0.105 54.688 54.840 -0.079 0.000 0.819 527 L CB 2.043 44.069 42.059 -0.054 0.000 1.294 527 L HN 0.478 nan 8.230 nan 0.000 0.414 528 I N 2.425 123.033 120.570 0.064 0.000 2.355 528 I HA 0.248 4.418 4.170 0.000 0.000 0.288 528 I C -0.227 176.017 176.117 0.212 0.000 0.999 528 I CA -0.494 60.884 61.300 0.130 0.000 1.163 528 I CB 1.437 39.552 38.000 0.190 0.000 1.316 528 I HN 0.672 nan 8.210 nan 0.000 0.454 529 D N 5.619 126.089 120.400 0.116 0.000 2.704 529 D HA -0.212 4.428 4.640 0.000 0.000 0.232 529 D C 1.105 177.382 176.300 -0.039 0.000 1.183 529 D CA 1.648 55.697 54.000 0.082 0.000 0.647 529 D CB -0.579 40.325 40.800 0.173 0.000 1.013 529 D HN 1.070 nan 8.370 nan 0.000 0.415 530 G N -0.210 108.543 108.800 -0.078 0.000 2.320 530 G HA2 -0.362 3.598 3.960 0.000 0.000 0.242 530 G HA3 -0.362 3.598 3.960 0.000 0.000 0.242 530 G C 0.298 175.063 174.900 -0.224 0.000 1.033 530 G CA 0.396 45.385 45.100 -0.185 0.000 0.620 530 G HN 0.694 nan 8.290 nan 0.000 0.517 531 H N 1.508 120.555 119.070 -0.038 0.000 2.646 531 H HA 0.468 5.025 4.556 0.000 0.000 0.325 531 H C -0.139 175.158 175.328 -0.051 0.000 1.075 531 H CA -0.107 55.885 56.048 -0.094 0.000 1.421 531 H CB 1.135 30.757 29.762 -0.233 0.000 1.461 531 H HN 0.170 nan 8.280 nan 0.000 0.525 532 D N 3.240 123.673 120.400 0.055 0.000 2.348 532 D HA -0.021 4.619 4.640 0.000 0.000 0.253 532 D C 0.959 177.277 176.300 0.030 0.000 1.161 532 D CA 0.063 54.075 54.000 0.020 0.000 0.876 532 D CB 1.046 41.846 40.800 -0.000 0.000 1.160 532 D HN 0.553 nan 8.370 nan 0.000 0.459 533 L N 3.077 124.314 121.223 0.022 0.000 2.291 533 L HA -0.070 4.270 4.340 0.000 0.000 0.214 533 L C 2.240 179.121 176.870 0.018 0.000 1.120 533 L CA 0.614 55.475 54.840 0.034 0.000 0.799 533 L CB -0.271 41.787 42.059 -0.002 0.000 0.925 533 L HN 0.413 nan 8.230 nan 0.000 0.446 534 A N -0.383 122.442 122.820 0.008 0.000 2.167 534 A HA 0.054 4.374 4.320 0.000 0.000 0.214 534 A C 1.735 179.324 177.584 0.008 0.000 1.151 534 A CA 0.956 53.000 52.037 0.011 0.000 0.735 534 A CB -0.105 18.903 19.000 0.014 0.000 0.802 534 A HN 0.394 nan 8.150 nan 0.000 0.467 535 L N -1.476 119.746 121.223 -0.001 0.000 3.135 535 L HA 0.380 4.720 4.340 0.000 0.000 0.279 535 L C 0.958 177.805 176.870 -0.039 0.000 1.200 535 L CA 0.350 55.181 54.840 -0.015 0.000 1.016 535 L CB 0.453 42.502 42.059 -0.018 0.000 1.391 535 L HN 0.235 nan 8.230 nan 0.000 0.588 536 A N -0.569 122.234 122.820 -0.027 0.000 2.366 536 A HA 0.190 4.510 4.320 0.000 0.000 0.249 536 A C -0.047 177.529 177.584 -0.013 0.000 1.084 536 A CA -0.217 51.783 52.037 -0.061 0.000 0.794 536 A CB 0.174 19.204 19.000 0.051 0.000 1.034 536 A HN 0.151 nan 8.150 nan 0.000 0.491 537 D N 0.999 121.382 120.400 -0.028 0.000 2.348 537 D HA 0.199 4.839 4.640 0.000 0.000 0.253 537 D C -1.605 174.779 176.300 0.139 0.000 1.161 537 D CA -1.433 52.592 54.000 0.042 0.000 0.876 537 D CB 1.198 42.009 40.800 0.018 0.000 1.160 537 D HN 0.103 nan 8.370 nan 0.000 0.459 538 P HA -0.093 nan 4.420 nan 0.000 0.216 538 P C 0.883 178.231 177.300 0.080 0.000 1.153 538 P CA 1.107 64.254 63.100 0.078 0.000 0.848 538 P CB 0.299 32.029 31.700 0.050 0.000 0.787 539 N N -1.676 117.074 118.700 0.083 0.000 2.043 539 N HA -0.221 4.519 4.740 0.000 0.000 0.193 539 N C 1.676 177.240 175.510 0.090 0.000 1.037 539 N CA 1.064 54.157 53.050 0.072 0.000 0.851 539 N CB -0.597 37.931 38.487 0.068 0.000 1.027 539 N HN 0.159 nan 8.380 nan 0.000 0.422 540 W N 2.049 123.319 121.300 -0.049 0.000 2.318 540 W HA -0.179 4.480 4.660 -0.001 0.000 0.313 540 W C 2.071 178.554 176.519 -0.060 0.000 1.221 540 W CA 0.960 58.267 57.345 -0.063 0.000 1.266 540 W CB -0.591 28.810 29.460 -0.099 0.000 1.150 540 W HN 0.070 nan 8.180 nan 0.000 0.496 541 L N 1.599 122.836 121.223 0.023 0.000 2.079 541 L HA -0.128 4.212 4.340 0.000 0.000 0.210 541 L C 2.331 179.041 176.870 -0.268 0.000 1.081 541 L CA 2.010 56.728 54.840 -0.202 0.000 0.752 541 L CB -0.800 41.272 42.059 0.021 0.000 0.896 541 L HN -0.016 nan 8.230 nan 0.000 0.433 542 R N -1.027 119.382 120.500 -0.150 0.000 2.307 542 R HA 0.032 4.372 4.340 0.000 0.000 0.199 542 R C 1.924 178.134 176.300 -0.149 0.000 1.000 542 R CA 0.411 56.440 56.100 -0.119 0.000 1.023 542 R CB -0.099 30.175 30.300 -0.043 0.000 0.908 542 R HN 0.409 nan 8.270 nan 0.000 0.473 543 R N -0.076 120.286 120.500 -0.229 0.000 2.276 543 R HA 0.029 4.369 4.340 0.000 0.000 0.196 543 R C 1.572 177.694 176.300 -0.297 0.000 0.961 543 R CA 0.444 56.406 56.100 -0.230 0.000 1.024 543 R CB 0.298 30.463 30.300 -0.224 0.000 0.940 543 R HN 0.185 nan 8.270 nan 0.000 0.480 544 Q N 0.025 119.575 119.800 -0.417 0.000 2.259 544 Q HA 0.100 4.440 4.340 0.000 0.000 0.201 544 Q C 0.515 176.376 176.000 -0.231 0.000 0.938 544 Q CA 0.738 56.300 55.803 -0.403 0.000 0.872 544 Q CB 0.536 28.904 28.738 -0.616 0.000 0.971 544 Q HN 0.039 nan 8.270 nan 0.000 0.494 545 V N 0.815 120.610 119.914 -0.199 0.000 2.384 545 V HA 0.663 4.783 4.120 0.000 0.000 0.287 545 V C 0.042 176.090 176.094 -0.077 0.000 1.020 545 V CA -0.740 61.484 62.300 -0.126 0.000 0.850 545 V CB 1.421 33.160 31.823 -0.140 0.000 0.987 545 V HN 0.181 nan 8.190 nan 0.000 0.436 546 G N 3.412 112.189 108.800 -0.037 0.000 2.487 546 G HA2 0.612 4.573 3.960 0.000 0.000 0.314 546 G HA3 0.612 4.573 3.960 0.000 0.000 0.314 546 G C -1.150 173.763 174.900 0.022 0.000 1.267 546 G CA -0.431 44.666 45.100 -0.005 0.000 0.937 546 G HN 0.542 nan 8.290 nan 0.000 0.481 547 V N 3.116 123.045 119.914 0.025 0.000 2.378 547 V HA 0.228 4.348 4.120 0.000 0.000 0.288 547 V C 0.150 176.252 176.094 0.013 0.000 1.016 547 V CA -0.758 61.562 62.300 0.034 0.000 0.840 547 V CB 1.737 33.593 31.823 0.055 0.000 0.994 547 V HN 0.577 nan 8.190 nan 0.000 0.431 548 V N 6.425 126.322 119.914 -0.029 0.000 2.352 548 V HA 0.183 4.303 4.120 0.000 0.000 0.253 548 V C 0.294 176.353 176.094 -0.059 0.000 1.083 548 V CA -0.033 62.211 62.300 -0.094 0.000 0.993 548 V CB 0.311 31.968 31.823 -0.277 0.000 1.111 548 V HN 0.642 nan 8.190 nan 0.000 0.490 549 L N 3.738 124.954 121.223 -0.011 0.000 2.472 549 L HA 0.230 4.570 4.340 0.000 0.000 0.260 549 L C 1.001 177.872 176.870 0.002 0.000 1.209 549 L CA 0.429 55.282 54.840 0.022 0.000 0.817 549 L CB 0.511 42.600 42.059 0.051 0.000 1.106 549 L HN 0.597 nan 8.230 nan 0.000 0.479 550 Q N 2.477 122.291 119.800 0.023 0.000 2.465 550 Q HA 0.042 4.382 4.340 0.000 0.000 0.237 550 Q C -0.777 175.230 176.000 0.012 0.000 1.288 550 Q CA 0.496 56.309 55.803 0.016 0.000 0.888 550 Q CB -0.392 28.367 28.738 0.035 0.000 1.570 550 Q HN 0.550 nan 8.270 nan 0.000 0.532 551 D N 2.136 122.534 120.400 -0.003 0.000 4.161 551 D HA -0.154 4.486 4.640 0.000 0.000 0.246 551 D C -1.336 174.964 176.300 -0.000 0.000 1.064 551 D CA 0.295 54.292 54.000 -0.005 0.000 1.187 551 D CB -0.624 40.176 40.800 -0.001 0.000 0.871 551 D HN 0.504 nan 8.370 nan 0.000 0.413 552 N N 0.829 119.527 118.700 -0.004 0.000 2.508 552 N HA 0.401 5.141 4.740 0.000 0.000 0.264 552 N C -0.348 175.162 175.510 0.000 0.000 1.216 552 N CA -0.328 52.722 53.050 0.001 0.000 0.943 552 N CB 1.081 39.569 38.487 0.001 0.000 1.113 552 N HN 0.150 nan 8.380 nan 0.000 0.447 553 V N 2.760 122.675 119.914 0.001 0.000 2.370 553 V HA 0.281 4.401 4.120 0.000 0.000 0.279 553 V C 0.320 176.416 176.094 0.004 0.000 1.029 553 V CA -0.721 61.579 62.300 0.000 0.000 0.870 553 V CB 0.414 32.236 31.823 -0.003 0.000 0.984 553 V HN 0.439 nan 8.190 nan 0.000 0.451 554 L N 5.239 126.465 121.223 0.006 0.000 2.543 554 L HA 0.517 4.857 4.340 0.000 0.000 0.231 554 L C 0.020 176.896 176.870 0.010 0.000 1.194 554 L CA 0.036 54.883 54.840 0.011 0.000 0.823 554 L CB 0.235 42.304 42.059 0.016 0.000 1.374 554 L HN 0.386 nan 8.230 nan 0.000 0.507 555 L N 0.082 121.313 121.223 0.013 0.000 2.370 555 L HA 0.383 4.723 4.340 0.000 0.000 0.266 555 L C -0.742 176.135 176.870 0.013 0.000 1.002 555 L CA -1.017 53.829 54.840 0.011 0.000 0.818 555 L CB 1.781 43.847 42.059 0.011 0.000 1.325 555 L HN 0.598 nan 8.230 nan 0.000 0.418 556 N N 3.156 121.862 118.700 0.010 0.000 2.543 556 N HA 0.188 4.928 4.740 0.000 0.000 0.289 556 N C -0.594 174.924 175.510 0.013 0.000 1.223 556 N CA -0.304 52.752 53.050 0.010 0.000 1.080 556 N CB -0.171 38.321 38.487 0.007 0.000 1.450 556 N HN 0.562 nan 8.380 nan 0.000 0.501 557 R N -1.373 119.138 120.500 0.018 0.000 2.835 557 R HA 0.443 4.783 4.340 0.000 0.000 0.271 557 R C -0.973 175.344 176.300 0.028 0.000 1.013 557 R CA -0.968 55.145 56.100 0.021 0.000 0.876 557 R CB -0.148 30.164 30.300 0.020 0.000 1.348 557 R HN 0.247 nan 8.270 nan 0.000 0.453 558 S N -0.246 115.474 115.700 0.033 0.000 2.580 558 S HA 0.151 4.621 4.470 0.000 0.000 0.266 558 S C 1.490 176.124 174.600 0.057 0.000 1.354 558 S CA -0.586 57.640 58.200 0.044 0.000 1.008 558 S CB 0.285 63.514 63.200 0.048 0.000 0.898 558 S HN 0.540 nan 8.310 nan 0.000 0.555 559 I N 0.754 121.368 120.570 0.074 0.000 2.179 559 I HA -0.149 4.021 4.170 0.000 0.000 0.242 559 I C 2.422 178.610 176.117 0.118 0.000 1.088 559 I CA 1.396 62.754 61.300 0.097 0.000 1.357 559 I CB -0.408 37.649 38.000 0.095 0.000 1.051 559 I HN 0.726 nan 8.210 nan 0.000 0.409 560 I N 1.292 121.942 120.570 0.133 0.000 2.118 560 I HA -0.389 3.781 4.170 0.000 0.000 0.241 560 I C 1.951 178.102 176.117 0.058 0.000 1.070 560 I CA 2.106 63.464 61.300 0.096 0.000 1.327 560 I CB -0.235 37.805 38.000 0.067 0.000 1.034 560 I HN 0.213 nan 8.210 nan 0.000 0.405 561 D N 0.511 120.940 120.400 0.049 0.000 2.182 561 D HA -0.176 4.464 4.640 0.000 0.000 0.201 561 D C 1.875 178.195 176.300 0.035 0.000 0.986 561 D CA 1.354 55.374 54.000 0.034 0.000 0.847 561 D CB -0.487 40.331 40.800 0.029 0.000 0.942 561 D HN 0.521 nan 8.370 nan 0.000 0.467 562 N N -0.078 118.648 118.700 0.044 0.000 2.028 562 N HA -0.052 4.688 4.740 0.000 0.000 0.194 562 N C 1.895 177.431 175.510 0.043 0.000 1.050 562 N CA 0.830 53.905 53.050 0.042 0.000 0.848 562 N CB -0.028 38.489 38.487 0.050 0.000 1.038 562 N HN 0.083 nan 8.380 nan 0.000 0.423 563 I N 0.136 120.740 120.570 0.056 0.000 2.264 563 I HA -0.201 3.969 4.170 0.000 0.000 0.248 563 I C 1.184 177.322 176.117 0.035 0.000 1.111 563 I CA 0.953 62.285 61.300 0.052 0.000 1.382 563 I CB -0.186 37.858 38.000 0.072 0.000 1.060 563 I HN 0.087 nan 8.210 nan 0.000 0.418 564 S N 0.949 116.667 115.700 0.030 0.000 2.701 564 S HA 0.094 4.564 4.470 0.000 0.000 0.220 564 S C 1.719 176.328 174.600 0.016 0.000 0.954 564 S CA -0.039 58.172 58.200 0.018 0.000 0.936 564 S CB -0.261 62.946 63.200 0.012 0.000 0.777 564 S HN 0.367 nan 8.310 nan 0.000 0.518 565 L N 1.562 122.796 121.223 0.019 0.000 2.089 565 L HA -0.147 4.193 4.340 0.000 0.000 0.213 565 L C 1.675 178.553 176.870 0.012 0.000 1.079 565 L CA 1.151 56.000 54.840 0.016 0.000 0.758 565 L CB -0.365 41.705 42.059 0.018 0.000 0.891 565 L HN 0.378 nan 8.230 nan 0.000 0.433 566 A N 0.936 123.763 122.820 0.011 0.000 3.033 566 A HA 0.119 4.439 4.320 0.000 0.000 0.250 566 A C -0.092 177.494 177.584 0.003 0.000 1.633 566 A CA -0.164 51.877 52.037 0.006 0.000 1.290 566 A CB -1.025 17.977 19.000 0.005 0.000 1.048 566 A HN 0.721 nan 8.150 nan 0.000 0.648 567 N N -0.395 118.307 118.700 0.004 0.000 4.088 567 N HA -0.121 4.619 4.740 0.000 0.000 0.318 567 N C -2.838 172.672 175.510 0.001 0.000 2.184 567 N CA 0.696 53.747 53.050 0.002 0.000 3.032 567 N CB 0.038 38.525 38.487 -0.000 0.000 0.280 567 N HN 0.394 nan 8.380 nan 0.000 0.793 568 P HA 0.281 nan 4.420 nan 0.000 0.332 568 P C 0.626 177.922 177.300 -0.006 0.000 1.348 568 P CA 1.093 64.191 63.100 -0.003 0.000 0.840 568 P CB 0.167 31.866 31.700 -0.001 0.000 2.049 569 G N -1.439 107.356 108.800 -0.008 0.000 2.200 569 G HA2 -0.283 3.677 3.960 0.000 0.000 0.267 569 G HA3 -0.283 3.677 3.960 0.000 0.000 0.267 569 G C 0.290 175.182 174.900 -0.013 0.000 0.993 569 G CA 0.939 46.033 45.100 -0.009 0.000 0.701 569 G HN 0.359 nan 8.290 nan 0.000 0.524 570 M N 0.203 119.794 119.600 -0.015 0.000 2.792 570 M HA 0.495 4.975 4.480 0.000 0.000 0.294 570 M C 1.423 177.706 176.300 -0.027 0.000 1.215 570 M CA -0.011 55.278 55.300 -0.019 0.000 0.883 570 M CB 1.453 34.044 32.600 -0.014 0.000 1.620 570 M HN 0.741 nan 8.290 nan 0.000 0.511 571 S N 0.323 116.005 115.700 -0.030 0.000 4.575 571 S HA -0.073 4.397 4.470 0.000 0.000 0.533 571 S C 0.478 175.047 174.600 -0.052 0.000 0.829 571 S CA -0.184 57.992 58.200 -0.039 0.000 1.281 571 S CB -1.003 62.179 63.200 -0.029 0.000 1.614 571 S HN 0.515 nan 8.310 nan 0.000 0.423 572 V N 3.459 123.338 119.914 -0.060 0.000 2.331 572 V HA -0.086 4.034 4.120 0.000 0.000 0.242 572 V C 2.578 178.606 176.094 -0.111 0.000 1.034 572 V CA 1.555 63.807 62.300 -0.080 0.000 1.027 572 V CB -0.777 31.007 31.823 -0.065 0.000 0.667 572 V HN 0.991 nan 8.190 nan 0.000 0.457 573 E N 0.950 121.097 120.200 -0.088 0.000 2.478 573 E HA -0.081 4.269 4.350 0.000 0.000 0.194 573 E C 1.524 178.085 176.600 -0.064 0.000 1.045 573 E CA 0.408 56.754 56.400 -0.090 0.000 0.868 573 E CB -0.084 29.574 29.700 -0.071 0.000 0.885 573 E HN 0.592 nan 8.360 nan 0.000 0.505 574 K N 0.714 121.085 120.400 -0.048 0.000 2.356 574 K HA 0.125 4.445 4.320 0.000 0.000 0.195 574 K C 2.013 178.644 176.600 0.051 0.000 1.037 574 K CA 0.275 56.570 56.287 0.013 0.000 1.014 574 K CB 0.436 32.920 32.500 -0.027 0.000 0.815 574 K HN -0.097 nan 8.250 nan 0.000 0.507 575 V N 1.618 121.516 119.914 -0.026 0.000 2.358 575 V HA -0.228 3.892 4.120 0.000 0.000 0.246 575 V C 2.035 178.095 176.094 -0.056 0.000 1.047 575 V CA 1.519 63.794 62.300 -0.041 0.000 1.035 575 V CB -0.299 31.470 31.823 -0.091 0.000 0.658 575 V HN 0.182 nan 8.190 nan 0.000 0.452 576 I N -0.979 119.509 120.570 -0.136 0.000 2.264 576 I HA -0.278 3.892 4.170 0.000 0.000 0.248 576 I C 2.268 178.374 176.117 -0.017 0.000 1.111 576 I CA 1.761 62.998 61.300 -0.104 0.000 1.382 576 I CB -0.541 37.352 38.000 -0.178 0.000 1.060 576 I HN 0.385 nan 8.210 nan 0.000 0.418 577 Y N 1.118 121.353 120.300 -0.107 0.000 2.181 577 Y HA -0.231 4.319 4.550 0.000 0.000 0.288 577 Y C 2.421 178.299 175.900 -0.036 0.000 1.146 577 Y CA 1.350 59.403 58.100 -0.080 0.000 1.164 577 Y CB -0.434 37.982 38.460 -0.072 0.000 0.982 577 Y HN 0.138 nan 8.280 nan 0.000 0.515 578 A N -0.036 122.787 122.820 0.005 0.000 2.015 578 A HA -0.011 4.309 4.320 0.000 0.000 0.219 578 A C 2.333 179.900 177.584 -0.028 0.000 1.163 578 A CA 1.530 53.544 52.037 -0.037 0.000 0.646 578 A CB -1.204 17.814 19.000 0.030 0.000 0.806 578 A HN 0.560 nan 8.150 nan 0.000 0.448 579 A N -0.113 122.718 122.820 0.018 0.000 1.855 579 A HA -0.031 4.289 4.320 0.000 0.000 0.213 579 A C 2.070 179.678 177.584 0.040 0.000 1.195 579 A CA 1.391 53.475 52.037 0.078 0.000 0.610 579 A CB -0.408 18.732 19.000 0.234 0.000 0.837 579 A HN 0.419 nan 8.150 nan 0.000 0.444 580 K N -0.210 120.183 120.400 -0.010 0.000 2.089 580 K HA -0.168 4.152 4.320 0.000 0.000 0.210 580 K C 1.839 178.389 176.600 -0.084 0.000 1.048 580 K CA 1.666 57.921 56.287 -0.052 0.000 0.926 580 K CB -0.523 31.889 32.500 -0.147 0.000 0.714 580 K HN 0.482 nan 8.250 nan 0.000 0.448 581 L N -0.084 121.025 121.223 -0.191 0.000 2.141 581 L HA -0.130 4.210 4.340 0.000 0.000 0.209 581 L C 2.290 179.139 176.870 -0.035 0.000 1.094 581 L CA 0.870 55.607 54.840 -0.173 0.000 0.763 581 L CB -0.346 41.539 42.059 -0.290 0.000 0.908 581 L HN 0.179 nan 8.230 nan 0.000 0.437 582 A N -0.566 122.255 122.820 0.002 0.000 2.218 582 A HA 0.301 4.621 4.320 0.000 0.000 0.209 582 A C 1.648 179.288 177.584 0.093 0.000 1.168 582 A CA 0.620 52.695 52.037 0.063 0.000 0.804 582 A CB -0.266 18.773 19.000 0.066 0.000 0.834 582 A HN 0.465 nan 8.150 nan 0.000 0.482 583 G N -1.650 107.199 108.800 0.082 0.000 2.246 583 G HA2 -0.031 3.929 3.960 0.000 0.000 0.273 583 G HA3 -0.031 3.929 3.960 0.000 0.000 0.273 583 G C 0.786 175.781 174.900 0.158 0.000 1.055 583 G CA 0.672 45.841 45.100 0.115 0.000 0.851 583 G HN 1.408 nan 8.290 nan 0.000 0.500 584 A N -1.130 121.738 122.820 0.079 0.000 2.108 584 A HA 0.436 4.756 4.320 0.000 0.000 0.206 584 A C 1.474 178.750 177.584 -0.512 0.000 1.212 584 A CA 1.447 53.401 52.037 -0.138 0.000 0.843 584 A CB -0.132 18.847 19.000 -0.035 0.000 0.902 584 A HN 1.016 nan 8.150 nan 0.000 0.477 585 H N 0.473 119.411 119.070 -0.219 0.000 2.457 585 H HA -0.152 4.404 4.556 -0.000 0.000 0.297 585 H C 1.529 176.734 175.328 -0.204 0.000 1.092 585 H CA 2.117 58.086 56.048 -0.133 0.000 1.309 585 H CB -0.100 29.696 29.762 0.056 0.000 1.382 585 H HN 0.496 nan 8.280 nan 0.000 0.535 586 D N -0.818 119.479 120.400 -0.172 0.000 2.077 586 D HA -0.157 4.483 4.640 0.000 0.000 0.196 586 D C 1.910 178.110 176.300 -0.167 0.000 0.986 586 D CA 1.740 55.666 54.000 -0.124 0.000 0.829 586 D CB -0.266 40.562 40.800 0.047 0.000 0.983 586 D HN 0.526 nan 8.370 nan 0.000 0.453 587 F N 0.027 119.912 119.950 -0.109 0.000 2.325 587 F HA 0.119 4.646 4.527 0.000 0.000 0.299 587 F C 1.760 177.449 175.800 -0.184 0.000 1.090 587 F CA 0.517 58.447 58.000 -0.117 0.000 1.392 587 F CB -0.790 38.164 39.000 -0.078 0.000 1.053 587 F HN -0.028 nan 8.300 nan 0.000 0.521 588 I N 0.423 120.490 120.570 -0.840 0.000 2.315 588 I HA -0.248 3.922 4.170 0.000 0.000 0.248 588 I C 2.456 178.252 176.117 -0.535 0.000 1.117 588 I CA 1.259 62.098 61.300 -0.768 0.000 1.404 588 I CB -0.708 36.552 38.000 -1.235 0.000 1.071 588 I HN 0.173 nan 8.210 nan 0.000 0.419 589 S N 0.521 115.924 115.700 -0.495 0.000 2.387 589 S HA -0.250 4.220 4.470 0.000 0.000 0.230 589 S C 1.796 176.295 174.600 -0.167 0.000 1.035 589 S CA 1.610 59.620 58.200 -0.317 0.000 1.014 589 S CB -0.285 62.740 63.200 -0.291 0.000 0.836 589 S HN 0.462 nan 8.310 nan 0.000 0.466 590 E N 0.504 120.632 120.200 -0.120 0.000 2.358 590 E HA 0.157 4.507 4.350 0.000 0.000 0.195 590 E C 0.218 176.792 176.600 -0.044 0.000 1.010 590 E CA -0.013 56.354 56.400 -0.056 0.000 0.856 590 E CB -0.112 29.575 29.700 -0.021 0.000 0.795 590 E HN 0.455 nan 8.360 nan 0.000 0.504 591 L N 1.048 122.233 121.223 -0.062 0.000 2.482 591 L HA 0.051 4.391 4.340 0.000 0.000 0.273 591 L C 1.779 178.628 176.870 -0.034 0.000 1.228 591 L CA -0.474 54.341 54.840 -0.041 0.000 0.827 591 L CB 0.403 42.430 42.059 -0.053 0.000 1.099 591 L HN 0.027 nan 8.230 nan 0.000 0.494 592 R N 1.048 121.537 120.500 -0.018 0.000 2.082 592 R HA -0.110 4.230 4.340 0.000 0.000 0.234 592 R C 0.979 177.276 176.300 -0.005 0.000 1.136 592 R CA 1.463 57.557 56.100 -0.009 0.000 0.935 592 R CB -0.283 30.014 30.300 -0.004 0.000 0.842 592 R HN 0.592 nan 8.270 nan 0.000 0.430 593 E N 0.245 120.444 120.200 -0.003 0.000 2.394 593 E HA 0.140 4.490 4.350 0.000 0.000 0.191 593 E C 1.067 177.673 176.600 0.010 0.000 1.044 593 E CA 0.277 56.684 56.400 0.011 0.000 0.939 593 E CB 0.370 30.082 29.700 0.019 0.000 1.089 593 E HN 0.426 nan 8.360 nan 0.000 0.456 594 G N 1.847 110.629 108.800 -0.031 0.000 2.752 594 G HA2 -0.430 3.530 3.960 0.000 0.000 0.349 594 G HA3 -0.430 3.530 3.960 0.000 0.000 0.349 594 G C 0.979 175.787 174.900 -0.155 0.000 1.181 594 G CA 1.220 46.261 45.100 -0.099 0.000 0.949 594 G HN 0.424 nan 8.290 nan 0.000 0.562 595 Y N 1.222 121.504 120.300 -0.029 0.000 2.314 595 Y HA 0.184 4.734 4.550 0.000 0.000 0.294 595 Y C 2.691 178.588 175.900 -0.006 0.000 1.119 595 Y CA 1.216 59.303 58.100 -0.022 0.000 1.179 595 Y CB 0.033 38.485 38.460 -0.013 0.000 1.025 595 Y HN 0.277 nan 8.280 nan 0.000 0.541 596 N N 0.080 118.871 118.700 0.152 0.000 2.485 596 N HA -0.037 4.703 4.740 0.000 0.000 0.199 596 N C -0.371 175.171 175.510 0.053 0.000 1.236 596 N CA 0.408 53.512 53.050 0.089 0.000 0.852 596 N CB -0.356 38.171 38.487 0.067 0.000 1.018 596 N HN 0.077 nan 8.380 nan 0.000 0.457 597 T N 1.582 116.159 114.554 0.038 0.000 2.769 597 T HA 0.183 4.533 4.350 0.000 0.000 0.293 597 T C 0.738 175.453 174.700 0.026 0.000 0.931 597 T CA -0.246 61.865 62.100 0.018 0.000 1.139 597 T CB 0.417 69.281 68.868 -0.007 0.000 0.881 597 T HN -0.013 nan 8.240 nan 0.000 0.532 598 I N 5.016 125.599 120.570 0.022 0.000 2.517 598 I HA 0.153 4.323 4.170 0.000 0.000 0.285 598 I C 0.579 176.708 176.117 0.019 0.000 1.106 598 I CA 0.008 61.322 61.300 0.022 0.000 1.402 598 I CB 0.389 38.399 38.000 0.017 0.000 1.399 598 I HN 0.371 nan 8.210 nan 0.000 0.535 599 V N 4.284 124.212 119.914 0.023 0.000 2.732 599 V HA 0.926 5.046 4.120 0.000 0.000 0.310 599 V C 0.579 176.681 176.094 0.013 0.000 1.053 599 V CA -0.478 61.833 62.300 0.019 0.000 0.957 599 V CB 1.124 32.963 31.823 0.026 0.000 1.018 599 V HN 0.753 nan 8.190 nan 0.000 0.452 600 G N 1.295 110.099 108.800 0.008 0.000 2.516 600 G HA2 0.257 4.217 3.960 0.000 0.000 0.276 600 G HA3 0.257 4.217 3.960 0.000 0.000 0.276 600 G C 0.402 175.304 174.900 0.004 0.000 1.390 600 G CA 0.422 45.525 45.100 0.005 0.000 1.050 600 G HN 1.078 nan 8.290 nan 0.000 0.519 601 E N -0.459 119.742 120.200 0.002 0.000 1.987 601 E HA -0.232 4.118 4.350 0.000 0.000 0.214 601 E C 1.743 178.344 176.600 0.001 0.000 1.012 601 E CA 1.884 58.285 56.400 0.001 0.000 0.881 601 E CB -0.114 29.585 29.700 -0.001 0.000 0.806 601 E HN 0.461 nan 8.360 nan 0.000 0.516 602 Q N -0.781 119.018 119.800 -0.001 0.000 2.244 602 Q HA 0.316 4.656 4.340 0.000 0.000 0.239 602 Q C 0.101 176.100 176.000 -0.002 0.000 0.890 602 Q CA 0.520 56.321 55.803 -0.002 0.000 0.964 602 Q CB 0.934 29.669 28.738 -0.005 0.000 1.076 602 Q HN 0.535 nan 8.270 nan 0.000 0.447 603 G N -0.376 108.425 108.800 0.001 0.000 2.207 603 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 603 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 603 G C 0.069 174.965 174.900 -0.006 0.000 1.053 603 G CA -0.336 44.765 45.100 0.001 0.000 0.764 603 G HN 0.661 nan 8.290 nan 0.000 0.495 604 A N -0.643 122.175 122.820 -0.005 0.000 2.462 604 A HA 0.756 5.076 4.320 0.000 0.000 0.243 604 A C 1.915 179.495 177.584 -0.007 0.000 1.076 604 A CA 1.864 53.896 52.037 -0.009 0.000 0.773 604 A CB 0.454 19.449 19.000 -0.007 0.000 1.010 604 A HN 2.407 nan 8.150 nan 0.000 0.493 605 G N 0.209 109.001 108.800 -0.014 0.000 2.254 605 G HA2 -0.124 3.836 3.960 0.000 0.000 0.225 605 G HA3 -0.124 3.836 3.960 0.000 0.000 0.225 605 G C -0.172 174.712 174.900 -0.026 0.000 1.003 605 G CA 0.314 45.406 45.100 -0.014 0.000 0.622 605 G HN 0.859 nan 8.290 nan 0.000 0.507 606 L N 1.599 122.802 121.223 -0.033 0.000 2.330 606 L HA 0.792 5.132 4.340 0.000 0.000 0.271 606 L C 1.031 177.847 176.870 -0.091 0.000 1.013 606 L CA -0.671 54.130 54.840 -0.065 0.000 0.816 606 L CB 1.629 43.666 42.059 -0.037 0.000 1.287 606 L HN 0.558 nan 8.230 nan 0.000 0.435 607 S N -0.133 115.478 115.700 -0.148 0.000 2.617 607 S HA 0.435 4.905 4.470 0.000 0.000 0.269 607 S C 1.283 175.807 174.600 -0.126 0.000 1.292 607 S CA -0.062 58.056 58.200 -0.138 0.000 1.010 607 S CB 1.187 64.285 63.200 -0.170 0.000 0.944 607 S HN 0.835 nan 8.310 nan 0.000 0.536 608 G N 1.721 110.465 108.800 -0.094 0.000 2.599 608 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 608 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 608 G C 1.357 176.209 174.900 -0.080 0.000 1.193 608 G CA 0.874 45.930 45.100 -0.073 0.000 0.778 608 G HN 1.147 nan 8.290 nan 0.000 0.589 609 G N -0.532 108.208 108.800 -0.101 0.000 2.471 609 G HA2 -0.026 3.934 3.960 0.000 0.000 0.219 609 G HA3 -0.026 3.934 3.960 0.000 0.000 0.219 609 G C 1.801 176.627 174.900 -0.122 0.000 1.125 609 G CA 0.991 46.035 45.100 -0.094 0.000 0.775 609 G HN 0.542 nan 8.290 nan 0.000 0.548 610 Q N -0.385 119.276 119.800 -0.231 0.000 2.096 610 Q HA 0.092 4.432 4.340 0.000 0.000 0.197 610 Q C 2.727 178.693 176.000 -0.057 0.000 0.964 610 Q CA 0.287 55.868 55.803 -0.370 0.000 0.838 610 Q CB -0.042 28.200 28.738 -0.828 0.000 0.906 610 Q HN 0.347 nan 8.270 nan 0.000 0.444 611 R N 0.835 121.302 120.500 -0.055 0.000 2.097 611 R HA -0.251 4.089 4.340 0.000 0.000 0.236 611 R C 2.362 178.673 176.300 0.019 0.000 1.135 611 R CA 2.042 58.144 56.100 0.003 0.000 0.934 611 R CB -0.266 30.023 30.300 -0.019 0.000 0.846 611 R HN 0.264 nan 8.270 nan 0.000 0.431 612 Q N 0.310 120.105 119.800 -0.008 0.000 2.077 612 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 612 Q C 2.081 178.086 176.000 0.008 0.000 0.989 612 Q CA 1.948 57.742 55.803 -0.015 0.000 0.853 612 Q CB 0.006 28.726 28.738 -0.031 0.000 0.907 612 Q HN 0.157 nan 8.270 nan 0.000 0.418 613 R N -0.301 120.234 120.500 0.059 0.000 2.127 613 R HA -0.112 4.228 4.340 0.000 0.000 0.238 613 R C 2.099 178.468 176.300 0.116 0.000 1.134 613 R CA 1.295 57.463 56.100 0.113 0.000 0.975 613 R CB -0.142 30.297 30.300 0.233 0.000 0.865 613 R HN 0.361 nan 8.270 nan 0.000 0.447 614 I N -0.063 120.586 120.570 0.132 0.000 2.286 614 I HA -0.146 4.024 4.170 0.000 0.000 0.245 614 I C 2.272 178.422 176.117 0.056 0.000 1.104 614 I CA 1.317 62.682 61.300 0.109 0.000 1.397 614 I CB -1.349 36.724 38.000 0.122 0.000 1.072 614 I HN 0.155 nan 8.210 nan 0.000 0.417 615 A N 1.100 123.936 122.820 0.027 0.000 1.978 615 A HA -0.164 4.156 4.320 0.000 0.000 0.220 615 A C 2.366 179.932 177.584 -0.030 0.000 1.170 615 A CA 1.354 53.388 52.037 -0.005 0.000 0.636 615 A CB -0.682 18.302 19.000 -0.026 0.000 0.810 615 A HN 0.382 nan 8.150 nan 0.000 0.448 616 I N -0.449 120.096 120.570 -0.041 0.000 2.202 616 I HA -0.234 3.936 4.170 0.000 0.000 0.242 616 I C 2.972 179.098 176.117 0.016 0.000 1.091 616 I CA 0.999 62.269 61.300 -0.050 0.000 1.368 616 I CB -0.374 37.598 38.000 -0.047 0.000 1.058 616 I HN 0.332 nan 8.210 nan 0.000 0.410 617 A N 0.644 123.485 122.820 0.036 0.000 1.940 617 A HA -0.247 4.073 4.320 0.000 0.000 0.219 617 A C 2.469 180.077 177.584 0.040 0.000 1.176 617 A CA 1.570 53.634 52.037 0.045 0.000 0.631 617 A CB -0.639 18.400 19.000 0.066 0.000 0.814 617 A HN 0.312 nan 8.150 nan 0.000 0.446 618 R N -0.372 120.149 120.500 0.035 0.000 2.066 618 R HA -0.090 4.250 4.340 0.000 0.000 0.232 618 R C 2.332 178.647 176.300 0.025 0.000 1.131 618 R CA 1.475 57.593 56.100 0.030 0.000 0.955 618 R CB -0.474 29.841 30.300 0.026 0.000 0.851 618 R HN 0.451 nan 8.270 nan 0.000 0.432 619 A N 1.149 123.981 122.820 0.020 0.000 1.972 619 A HA -0.093 4.227 4.320 0.000 0.000 0.219 619 A C 2.277 179.886 177.584 0.041 0.000 1.169 619 A CA 0.997 53.050 52.037 0.026 0.000 0.635 619 A CB -0.426 18.586 19.000 0.020 0.000 0.810 619 A HN 0.318 nan 8.150 nan 0.000 0.446 620 L N -0.617 120.635 121.223 0.048 0.000 2.141 620 L HA -0.115 4.225 4.340 0.000 0.000 0.209 620 L C 2.356 179.252 176.870 0.043 0.000 1.094 620 L CA 0.722 55.592 54.840 0.051 0.000 0.763 620 L CB -0.523 41.563 42.059 0.044 0.000 0.908 620 L HN 0.226 nan 8.230 nan 0.000 0.437 621 V N 0.228 120.163 119.914 0.036 0.000 2.515 621 V HA -0.227 3.893 4.120 0.000 0.000 0.250 621 V C 1.992 178.097 176.094 0.019 0.000 1.058 621 V CA 1.709 64.027 62.300 0.030 0.000 1.064 621 V CB -0.804 31.034 31.823 0.025 0.000 0.675 621 V HN 0.486 nan 8.190 nan 0.000 0.461 622 N N 0.590 119.298 118.700 0.014 0.000 2.091 622 N HA -0.229 4.511 4.740 0.000 0.000 0.193 622 N C 0.958 176.465 175.510 -0.003 0.000 1.021 622 N CA 1.387 54.438 53.050 0.001 0.000 0.862 622 N CB -0.428 38.057 38.487 -0.002 0.000 1.018 622 N HN 0.604 nan 8.380 nan 0.000 0.429 623 N N -0.085 118.620 118.700 0.007 0.000 2.696 623 N HA -0.120 4.620 4.740 0.000 0.000 0.256 623 N C -2.614 172.887 175.510 -0.015 0.000 1.031 623 N CA -0.279 52.774 53.050 0.005 0.000 0.730 623 N CB -0.149 38.342 38.487 0.006 0.000 0.894 623 N HN 0.247 nan 8.380 nan 0.000 0.544 624 P HA 0.194 nan 4.420 nan 0.000 0.281 624 P C 0.463 177.735 177.300 -0.046 0.000 1.264 624 P CA -0.467 62.604 63.100 -0.048 0.000 0.824 624 P CB 0.856 32.526 31.700 -0.049 0.000 1.092 625 K N 0.300 120.656 120.400 -0.073 0.000 2.155 625 K HA 0.103 4.423 4.320 0.000 0.000 0.203 625 K C 0.790 177.362 176.600 -0.046 0.000 1.052 625 K CA 1.001 57.254 56.287 -0.058 0.000 0.948 625 K CB -0.197 32.258 32.500 -0.074 0.000 0.728 625 K HN 0.508 nan 8.250 nan 0.000 0.448 626 I N 1.233 121.768 120.570 -0.058 0.000 2.465 626 I HA 0.211 4.381 4.170 0.000 0.000 0.291 626 I C -0.960 175.149 176.117 -0.013 0.000 1.014 626 I CA -1.073 60.206 61.300 -0.035 0.000 1.093 626 I CB 1.917 39.888 38.000 -0.048 0.000 1.267 626 I HN -0.224 nan 8.210 nan 0.000 0.431 627 L N 7.855 129.090 121.223 0.020 0.000 2.343 627 L HA 0.573 4.913 4.340 0.000 0.000 0.278 627 L C -0.837 176.098 176.870 0.109 0.000 0.996 627 L CA -0.143 54.738 54.840 0.068 0.000 0.831 627 L CB 1.176 43.288 42.059 0.089 0.000 1.232 627 L HN 0.414 nan 8.230 nan 0.000 0.413 628 I N 5.269 125.905 120.570 0.110 0.000 2.297 628 I HA 0.194 4.364 4.170 0.000 0.000 0.291 628 I C -0.760 175.470 176.117 0.188 0.000 1.033 628 I CA -0.168 61.209 61.300 0.128 0.000 1.253 628 I CB 0.661 38.705 38.000 0.073 0.000 1.396 628 I HN 0.514 nan 8.210 nan 0.000 0.476 629 F N 5.458 125.416 119.950 0.013 0.000 2.359 629 F HA 0.201 4.728 4.527 -0.000 0.000 0.355 629 F C 0.532 176.341 175.800 0.015 0.000 1.132 629 F CA -0.749 57.260 58.000 0.015 0.000 1.246 629 F CB 0.176 39.184 39.000 0.013 0.000 1.569 629 F HN 0.371 nan 8.300 nan 0.000 0.561 630 D N 4.241 124.650 120.400 0.014 0.000 2.517 630 D HA 0.088 4.728 4.640 0.000 0.000 0.220 630 D C 0.140 176.426 176.300 -0.022 0.000 1.158 630 D CA 0.470 54.479 54.000 0.016 0.000 0.992 630 D CB -0.011 40.802 40.800 0.022 0.000 1.058 630 D HN 0.610 nan 8.370 nan 0.000 0.516 631 Q N 1.284 121.088 119.800 0.007 0.000 2.463 631 Q HA -0.252 4.088 4.340 0.000 0.000 0.299 631 Q C 0.424 176.406 176.000 -0.030 0.000 1.353 631 Q CA 0.646 56.451 55.803 0.004 0.000 0.828 631 Q CB -1.400 27.334 28.738 -0.007 0.000 1.157 631 Q HN 0.546 nan 8.270 nan 0.000 0.436 632 A N -0.156 122.599 122.820 -0.109 0.000 2.259 632 A HA 0.062 4.382 4.320 0.000 0.000 0.208 632 A C 1.611 179.131 177.584 -0.106 0.000 1.201 632 A CA 1.095 52.984 52.037 -0.246 0.000 0.824 632 A CB 0.020 18.570 19.000 -0.750 0.000 0.838 632 A HN 0.553 nan 8.150 nan 0.000 0.485 633 T N -3.481 111.081 114.554 0.014 0.000 3.132 633 T HA 0.100 4.450 4.350 0.000 0.000 0.274 633 T C 1.500 176.228 174.700 0.048 0.000 1.011 633 T CA 0.656 62.791 62.100 0.057 0.000 0.899 633 T CB -0.346 68.598 68.868 0.128 0.000 1.089 633 T HN 0.472 nan 8.240 nan 0.000 0.543 634 S N 1.571 117.289 115.700 0.031 0.000 2.419 634 S HA 0.104 4.574 4.470 0.000 0.000 0.233 634 S C 1.933 176.536 174.600 0.006 0.000 1.016 634 S CA 0.571 58.792 58.200 0.034 0.000 0.974 634 S CB -0.513 62.709 63.200 0.036 0.000 0.786 634 S HN 0.701 nan 8.310 nan 0.000 0.492 635 A N 0.011 122.825 122.820 -0.010 0.000 2.430 635 A HA 0.622 4.942 4.320 0.000 0.000 0.243 635 A C 0.068 177.626 177.584 -0.044 0.000 1.254 635 A CA -0.403 51.615 52.037 -0.032 0.000 0.914 635 A CB -0.013 18.966 19.000 -0.035 0.000 0.998 635 A HN 0.391 nan 8.150 nan 0.000 0.515 636 L N 1.559 122.764 121.223 -0.029 0.000 2.331 636 L HA 0.327 4.667 4.340 0.000 0.000 0.275 636 L C 0.178 177.010 176.870 -0.064 0.000 1.022 636 L CA -1.006 53.818 54.840 -0.026 0.000 0.812 636 L CB 1.264 43.338 42.059 0.024 0.000 1.257 636 L HN 0.419 nan 8.230 nan 0.000 0.435 637 D N 0.484 120.841 120.400 -0.073 0.000 2.361 637 D HA -0.110 4.530 4.640 0.000 0.000 0.239 637 D C 0.565 176.855 176.300 -0.016 0.000 1.200 637 D CA -0.138 53.788 54.000 -0.124 0.000 0.915 637 D CB 0.685 41.442 40.800 -0.072 0.000 1.170 637 D HN 0.371 nan 8.370 nan 0.000 0.444 638 Y N -0.347 119.970 120.300 0.029 0.000 2.315 638 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 638 Y C 2.532 178.477 175.900 0.075 0.000 1.154 638 Y CA 1.006 59.134 58.100 0.047 0.000 1.229 638 Y CB -0.549 37.925 38.460 0.024 0.000 0.980 638 Y HN 0.578 nan 8.280 nan 0.000 0.540 639 E N -0.387 119.928 120.200 0.192 0.000 2.028 639 E HA -0.142 4.208 4.350 0.000 0.000 0.190 639 E C 2.257 178.957 176.600 0.166 0.000 0.984 639 E CA 1.172 57.664 56.400 0.153 0.000 0.800 639 E CB 0.031 29.784 29.700 0.087 0.000 0.758 639 E HN 0.330 nan 8.360 nan 0.000 0.448 640 S N 0.901 116.675 115.700 0.122 0.000 2.374 640 S HA -0.248 4.222 4.470 0.000 0.000 0.227 640 S C 1.843 176.525 174.600 0.138 0.000 1.037 640 S CA 1.690 59.959 58.200 0.116 0.000 1.024 640 S CB -0.330 62.917 63.200 0.078 0.000 0.861 640 S HN 0.386 nan 8.310 nan 0.000 0.456 641 E N 0.342 120.637 120.200 0.159 0.000 2.051 641 E HA -0.263 4.087 4.350 0.000 0.000 0.192 641 E C 1.969 178.672 176.600 0.173 0.000 0.991 641 E CA 1.336 57.841 56.400 0.175 0.000 0.799 641 E CB -0.226 29.602 29.700 0.214 0.000 0.748 641 E HN 0.683 nan 8.360 nan 0.000 0.449 642 H N -0.505 118.630 119.070 0.108 0.000 2.421 642 H HA -0.079 4.477 4.556 0.000 0.000 0.298 642 H C 1.878 177.246 175.328 0.067 0.000 1.087 642 H CA 1.683 57.777 56.048 0.077 0.000 1.330 642 H CB 0.100 29.903 29.762 0.068 0.000 1.388 642 H HN 0.055 nan 8.280 nan 0.000 0.526 643 V N 0.045 120.055 119.914 0.160 0.000 2.427 643 V HA -0.196 3.924 4.120 0.000 0.000 0.248 643 V C 2.393 178.521 176.094 0.056 0.000 1.051 643 V CA 1.810 64.173 62.300 0.105 0.000 1.048 643 V CB -0.353 31.543 31.823 0.123 0.000 0.666 643 V HN 0.443 nan 8.190 nan 0.000 0.456 644 I N -0.884 119.732 120.570 0.076 0.000 2.286 644 I HA -0.217 3.953 4.170 0.000 0.000 0.245 644 I C 2.449 178.591 176.117 0.042 0.000 1.104 644 I CA 1.165 62.516 61.300 0.085 0.000 1.397 644 I CB -0.244 37.846 38.000 0.150 0.000 1.072 644 I HN 0.227 nan 8.210 nan 0.000 0.417 645 M N -0.075 119.524 119.600 -0.001 0.000 2.202 645 M HA -0.195 4.285 4.480 0.000 0.000 0.262 645 M C 2.246 178.489 176.300 -0.096 0.000 1.063 645 M CA 1.635 56.896 55.300 -0.065 0.000 1.097 645 M CB -1.320 31.217 32.600 -0.106 0.000 1.382 645 M HN 0.173 nan 8.290 nan 0.000 0.413 646 R N -0.235 120.192 120.500 -0.122 0.000 2.189 646 R HA -0.043 4.297 4.340 0.000 0.000 0.218 646 R C 1.251 177.590 176.300 0.064 0.000 1.074 646 R CA 0.682 56.726 56.100 -0.093 0.000 0.991 646 R CB -0.099 30.140 30.300 -0.102 0.000 0.883 646 R HN 0.401 nan 8.270 nan 0.000 0.457 647 N N -0.071 118.681 118.700 0.087 0.000 2.336 647 N HA -0.031 4.709 4.740 0.000 0.000 0.189 647 N C 1.203 176.764 175.510 0.085 0.000 1.113 647 N CA 0.350 53.474 53.050 0.123 0.000 0.858 647 N CB 0.233 38.732 38.487 0.021 0.000 0.970 647 N HN 0.049 nan 8.380 nan 0.000 0.471 648 M N 1.289 120.933 119.600 0.074 0.000 2.149 648 M HA -0.163 4.317 4.480 0.000 0.000 0.261 648 M C 2.075 178.376 176.300 0.001 0.000 1.064 648 M CA 1.463 56.747 55.300 -0.027 0.000 1.102 648 M CB -0.519 32.032 32.600 -0.081 0.000 1.369 648 M HN 0.321 nan 8.290 nan 0.000 0.408 649 H N -1.018 118.008 119.070 -0.072 0.000 2.352 649 H HA -0.116 4.440 4.556 0.000 0.000 0.299 649 H C 1.688 176.998 175.328 -0.031 0.000 1.097 649 H CA 1.889 57.907 56.048 -0.050 0.000 1.311 649 H CB -0.856 28.884 29.762 -0.037 0.000 1.377 649 H HN 0.395 nan 8.280 nan 0.000 0.504 650 K N 0.336 120.286 120.400 -0.750 0.000 2.062 650 K HA 0.052 4.372 4.320 0.000 0.000 0.205 650 K C 2.639 179.126 176.600 -0.188 0.000 1.051 650 K CA 1.081 57.090 56.287 -0.463 0.000 0.941 650 K CB 0.111 32.343 32.500 -0.447 0.000 0.719 650 K HN 0.212 nan 8.250 nan 0.000 0.440 651 I N 0.827 121.305 120.570 -0.152 0.000 2.208 651 I HA -0.382 3.788 4.170 0.000 0.000 0.245 651 I C 2.259 178.330 176.117 -0.076 0.000 1.097 651 I CA 1.152 62.400 61.300 -0.087 0.000 1.363 651 I CB -0.286 37.662 38.000 -0.085 0.000 1.051 651 I HN 0.253 nan 8.210 nan 0.000 0.413 652 C N -0.139 119.106 119.300 -0.093 0.000 2.485 652 C HA -0.034 4.426 4.460 0.000 0.000 0.278 652 C C 1.524 176.486 174.990 -0.047 0.000 1.356 652 C CA -0.641 58.333 59.018 -0.073 0.000 1.747 652 C CB -0.852 26.841 27.740 -0.077 0.000 2.001 652 C HN 0.355 nan 8.230 nan 0.000 0.501 653 K N 1.545 121.915 120.400 -0.050 0.000 2.392 653 K HA 0.018 4.338 4.320 0.000 0.000 0.259 653 K C 0.974 177.562 176.600 -0.021 0.000 1.141 653 K CA 1.145 57.411 56.287 -0.034 0.000 1.208 653 K CB -0.613 31.859 32.500 -0.047 0.000 0.786 653 K HN 0.703 nan 8.250 nan 0.000 0.498 654 G N 3.432 112.223 108.800 -0.014 0.000 2.249 654 G HA2 -0.332 3.628 3.960 0.000 0.000 0.273 654 G HA3 -0.332 3.628 3.960 0.000 0.000 0.273 654 G C -0.236 174.658 174.900 -0.010 0.000 1.036 654 G CA 0.904 45.998 45.100 -0.010 0.000 0.824 654 G HN 0.936 nan 8.290 nan 0.000 0.504 655 R N -2.057 118.434 120.500 -0.014 0.000 2.734 655 R HA 0.691 5.031 4.340 0.000 0.000 0.271 655 R C -0.892 175.399 176.300 -0.016 0.000 1.021 655 R CA -0.608 55.484 56.100 -0.015 0.000 0.893 655 R CB 0.571 30.862 30.300 -0.015 0.000 1.244 655 R HN 0.040 nan 8.270 nan 0.000 0.464 656 T N 1.695 116.241 114.554 -0.013 0.000 2.743 656 T HA 0.380 4.730 4.350 0.000 0.000 0.293 656 T C -0.652 174.043 174.700 -0.008 0.000 0.945 656 T CA -0.405 61.690 62.100 -0.008 0.000 1.030 656 T CB 1.066 69.933 68.868 -0.001 0.000 0.912 656 T HN 0.296 nan 8.240 nan 0.000 0.483 657 V N 5.599 125.503 119.914 -0.017 0.000 2.407 657 V HA 0.441 4.561 4.120 0.000 0.000 0.291 657 V C -0.124 175.964 176.094 -0.009 0.000 1.018 657 V CA -0.807 61.479 62.300 -0.025 0.000 0.842 657 V CB 1.341 33.109 31.823 -0.091 0.000 0.996 657 V HN 0.807 nan 8.190 nan 0.000 0.426 658 I N 6.067 126.657 120.570 0.032 0.000 2.321 658 I HA 0.464 4.634 4.170 0.000 0.000 0.291 658 I C -0.421 175.747 176.117 0.085 0.000 0.998 658 I CA -0.196 61.134 61.300 0.050 0.000 1.227 658 I CB 1.354 39.393 38.000 0.065 0.000 1.368 658 I HN 0.439 nan 8.210 nan 0.000 0.466 659 I N 7.557 128.166 120.570 0.065 0.000 2.382 659 I HA 0.372 4.543 4.170 0.000 0.000 0.285 659 I C -0.183 175.991 176.117 0.095 0.000 1.007 659 I CA -0.433 60.934 61.300 0.113 0.000 1.142 659 I CB 1.034 39.062 38.000 0.047 0.000 1.289 659 I HN 0.378 nan 8.210 nan 0.000 0.453 660 I N 5.906 126.535 120.570 0.099 0.000 2.371 660 I HA 0.576 4.746 4.170 0.000 0.000 0.290 660 I C 0.368 176.494 176.117 0.014 0.000 1.028 660 I CA -0.138 61.180 61.300 0.030 0.000 1.345 660 I CB 1.166 39.166 38.000 -0.000 0.000 1.407 660 I HN 0.611 nan 8.210 nan 0.000 0.501 661 A N 5.112 127.919 122.820 -0.023 0.000 2.427 661 A HA 0.542 4.862 4.320 0.000 0.000 0.298 661 A C -0.312 177.250 177.584 -0.037 0.000 1.036 661 A CA -0.552 51.490 52.037 0.008 0.000 0.701 661 A CB 0.951 20.012 19.000 0.103 0.000 1.250 661 A HN 0.746 nan 8.150 nan 0.000 0.412 662 H N 1.266 120.388 119.070 0.088 0.000 2.639 662 H HA 0.163 4.719 4.556 0.000 0.000 0.267 662 H C 0.190 175.555 175.328 0.062 0.000 0.958 662 H CA 0.588 56.675 56.048 0.066 0.000 1.221 662 H CB 0.479 30.269 29.762 0.048 0.000 1.446 662 H HN 0.574 nan 8.280 nan 0.000 0.512 663 R N 1.849 122.465 120.500 0.194 0.000 2.419 663 R HA 0.052 4.392 4.340 0.000 0.000 0.305 663 R C 0.492 176.883 176.300 0.152 0.000 1.242 663 R CA -0.334 55.858 56.100 0.153 0.000 1.105 663 R CB 0.574 30.972 30.300 0.163 0.000 1.116 663 R HN -0.018 nan 8.270 nan 0.000 0.523 664 L N 1.685 123.003 121.223 0.159 0.000 2.349 664 L HA -0.201 4.139 4.340 0.000 0.000 0.220 664 L C 2.358 179.362 176.870 0.223 0.000 1.130 664 L CA 1.686 56.669 54.840 0.238 0.000 0.791 664 L CB -0.802 41.449 42.059 0.319 0.000 0.918 664 L HN 0.548 nan 8.230 nan 0.000 0.444 665 S N -2.180 113.614 115.700 0.158 0.000 2.481 665 S HA -0.123 4.347 4.470 0.000 0.000 0.231 665 S C 1.901 176.531 174.600 0.050 0.000 0.996 665 S CA 0.941 59.190 58.200 0.082 0.000 0.942 665 S CB -0.826 62.406 63.200 0.053 0.000 0.768 665 S HN 0.583 nan 8.310 nan 0.000 0.520 666 T N 0.473 115.079 114.554 0.088 0.000 3.007 666 T HA 0.015 4.365 4.350 0.000 0.000 0.270 666 T C 1.580 176.304 174.700 0.041 0.000 1.107 666 T CA 0.962 63.108 62.100 0.077 0.000 1.118 666 T CB -0.621 68.326 68.868 0.131 0.000 0.889 666 T HN 0.665 nan 8.240 nan 0.000 0.506 667 V N -2.658 117.289 119.914 0.056 0.000 3.605 667 V HA 0.370 4.490 4.120 0.000 0.000 0.284 667 V C 2.071 178.158 176.094 -0.013 0.000 1.386 667 V CA -0.583 61.742 62.300 0.043 0.000 1.053 667 V CB -0.286 31.604 31.823 0.110 0.000 0.857 667 V HN 0.177 nan 8.190 nan 0.000 0.436 668 K N 2.014 122.349 120.400 -0.108 0.000 2.071 668 K HA -0.264 4.056 4.320 0.000 0.000 0.217 668 K C 1.221 177.743 176.600 -0.129 0.000 1.054 668 K CA 2.636 58.749 56.287 -0.289 0.000 0.937 668 K CB -0.369 31.930 32.500 -0.335 0.000 0.719 668 K HN 0.626 nan 8.250 nan 0.000 0.454 669 N N -0.102 118.546 118.700 -0.088 0.000 2.268 669 N HA 0.123 4.863 4.740 0.000 0.000 0.204 669 N C -0.540 174.942 175.510 -0.047 0.000 1.124 669 N CA -0.302 52.712 53.050 -0.060 0.000 0.838 669 N CB 0.746 39.195 38.487 -0.063 0.000 0.994 669 N HN 0.173 nan 8.380 nan 0.000 0.489 670 A N 0.374 123.169 122.820 -0.041 0.000 2.445 670 A HA 0.062 4.382 4.320 0.000 0.000 0.242 670 A C 0.787 178.353 177.584 -0.030 0.000 1.075 670 A CA -0.240 51.775 52.037 -0.036 0.000 0.777 670 A CB 0.401 19.386 19.000 -0.025 0.000 1.013 670 A HN 0.160 nan 8.150 nan 0.000 0.493 671 D N 0.173 120.556 120.400 -0.028 0.000 2.117 671 D HA -0.067 4.573 4.640 0.000 0.000 0.197 671 D C 0.760 177.044 176.300 -0.028 0.000 0.987 671 D CA 1.484 55.470 54.000 -0.024 0.000 0.829 671 D CB 0.162 40.951 40.800 -0.019 0.000 0.961 671 D HN 0.529 nan 8.370 nan 0.000 0.460 672 R N 0.036 120.519 120.500 -0.028 0.000 2.522 672 R HA 0.420 4.760 4.340 0.000 0.000 0.283 672 R C -1.328 174.949 176.300 -0.038 0.000 1.074 672 R CA -0.487 55.591 56.100 -0.036 0.000 0.925 672 R CB 1.403 31.689 30.300 -0.025 0.000 1.205 672 R HN -0.110 nan 8.270 nan 0.000 0.436 673 I N 5.170 125.699 120.570 -0.068 0.000 2.331 673 I HA 0.333 4.503 4.170 0.000 0.000 0.292 673 I C 0.167 176.251 176.117 -0.055 0.000 0.998 673 I CA -0.704 60.557 61.300 -0.065 0.000 1.267 673 I CB 1.454 39.366 38.000 -0.147 0.000 1.386 673 I HN 0.351 nan 8.210 nan 0.000 0.476 674 I N 6.904 127.465 120.570 -0.014 0.000 2.377 674 I HA 0.346 4.516 4.170 0.000 0.000 0.293 674 I C -0.284 175.851 176.117 0.030 0.000 0.987 674 I CA -0.606 60.690 61.300 -0.006 0.000 1.185 674 I CB 1.974 39.964 38.000 -0.016 0.000 1.341 674 I HN 0.168 nan 8.210 nan 0.000 0.455 675 V N 7.132 127.070 119.914 0.040 0.000 2.384 675 V HA 0.434 4.554 4.120 0.000 0.000 0.287 675 V C 0.235 176.368 176.094 0.064 0.000 1.020 675 V CA -0.591 61.762 62.300 0.089 0.000 0.850 675 V CB 1.648 33.550 31.823 0.132 0.000 0.987 675 V HN 0.612 nan 8.190 nan 0.000 0.436 676 M N 4.056 123.698 119.600 0.070 0.000 2.300 676 M HA 0.621 5.101 4.480 0.000 0.000 0.348 676 M C -0.511 175.830 176.300 0.067 0.000 1.151 676 M CA -0.389 54.941 55.300 0.051 0.000 1.046 676 M CB 1.793 34.415 32.600 0.038 0.000 1.647 676 M HN 0.707 nan 8.290 nan 0.000 0.451 677 E N 2.133 122.364 120.200 0.052 0.000 2.263 677 E HA 0.301 4.651 4.350 0.000 0.000 0.268 677 E C -1.110 175.514 176.600 0.041 0.000 0.884 677 E CA -0.509 55.922 56.400 0.052 0.000 0.766 677 E CB 1.185 30.913 29.700 0.047 0.000 1.196 677 E HN 0.512 nan 8.360 nan 0.000 0.416 678 K N 3.450 123.877 120.400 0.044 0.000 3.078 678 K HA -0.267 4.053 4.320 0.000 0.000 0.261 678 K C 0.724 177.347 176.600 0.039 0.000 0.947 678 K CA 1.026 57.337 56.287 0.039 0.000 0.702 678 K CB -1.648 30.869 32.500 0.030 0.000 1.318 678 K HN 1.028 nan 8.250 nan 0.000 0.473 679 G N -0.776 108.050 108.800 0.043 0.000 2.176 679 G HA2 -0.336 3.624 3.960 0.000 0.000 0.253 679 G HA3 -0.336 3.624 3.960 0.000 0.000 0.253 679 G C -0.124 174.789 174.900 0.020 0.000 0.979 679 G CA 0.616 45.740 45.100 0.039 0.000 0.641 679 G HN 0.337 nan 8.290 nan 0.000 0.530 680 K N -0.161 120.249 120.400 0.017 0.000 2.259 680 K HA 0.667 4.987 4.320 0.000 0.000 0.252 680 K C 0.088 176.690 176.600 0.003 0.000 0.936 680 K CA -0.999 55.293 56.287 0.007 0.000 0.810 680 K CB 1.913 34.420 32.500 0.012 0.000 1.143 680 K HN 0.150 nan 8.250 nan 0.000 0.427 681 I N 3.224 123.788 120.570 -0.010 0.000 2.421 681 I HA -0.044 4.126 4.170 0.000 0.000 0.291 681 I C 0.854 176.973 176.117 0.003 0.000 1.089 681 I CA 0.000 61.295 61.300 -0.010 0.000 1.354 681 I CB 0.714 38.697 38.000 -0.029 0.000 1.413 681 I HN 0.479 nan 8.210 nan 0.000 0.513 682 V N 5.687 125.610 119.914 0.015 0.000 3.085 682 V HA 0.158 4.278 4.120 0.000 0.000 0.245 682 V C 0.580 176.685 176.094 0.019 0.000 1.114 682 V CA 1.059 63.371 62.300 0.020 0.000 1.108 682 V CB 0.136 31.978 31.823 0.031 0.000 0.798 682 V HN 0.734 nan 8.190 nan 0.000 0.471 683 E N -0.544 119.669 120.200 0.021 0.000 2.390 683 E HA 0.609 4.959 4.350 0.000 0.000 0.277 683 E C -1.283 175.311 176.600 -0.009 0.000 0.939 683 E CA -0.597 55.809 56.400 0.010 0.000 0.769 683 E CB 2.322 32.041 29.700 0.030 0.000 1.251 683 E HN 0.402 nan 8.360 nan 0.000 0.450 684 Q N 0.367 120.148 119.800 -0.032 0.000 2.426 684 Q HA 0.796 5.136 4.340 0.000 0.000 0.278 684 Q C -0.709 175.247 176.000 -0.075 0.000 1.007 684 Q CA -1.036 54.736 55.803 -0.052 0.000 0.850 684 Q CB 2.449 31.168 28.738 -0.033 0.000 1.427 684 Q HN 0.699 nan 8.270 nan 0.000 0.391 685 G N 1.171 109.910 108.800 -0.101 0.000 2.336 685 G HA2 0.158 4.118 3.960 0.000 0.000 0.300 685 G HA3 0.158 4.118 3.960 0.000 0.000 0.300 685 G C -1.655 173.163 174.900 -0.138 0.000 1.375 685 G CA -1.135 43.901 45.100 -0.107 0.000 0.885 685 G HN 0.520 nan 8.290 nan 0.000 0.599 686 K N -0.628 119.706 120.400 -0.110 0.000 2.258 686 K HA 0.227 4.547 4.320 0.000 0.000 0.264 686 K C 1.343 177.852 176.600 -0.152 0.000 1.007 686 K CA -0.028 56.202 56.287 -0.095 0.000 0.941 686 K CB 0.943 33.412 32.500 -0.051 0.000 0.966 686 K HN 0.741 nan 8.250 nan 0.000 0.480 687 H N 2.589 121.526 119.070 -0.223 0.000 2.272 687 H HA -0.227 4.330 4.556 0.000 0.000 0.289 687 H C 1.368 176.585 175.328 -0.184 0.000 1.100 687 H CA 2.195 58.092 56.048 -0.252 0.000 1.209 687 H CB 0.328 30.020 29.762 -0.118 0.000 1.348 687 H HN 0.417 nan 8.280 nan 0.000 0.481 688 K N 0.395 120.713 120.400 -0.138 0.000 2.063 688 K HA -0.163 4.157 4.320 0.000 0.000 0.208 688 K C 2.286 178.787 176.600 -0.164 0.000 1.048 688 K CA 1.874 58.066 56.287 -0.158 0.000 0.928 688 K CB -0.270 32.208 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0.000 0.220 692 S C 0.914 175.504 174.600 -0.016 0.000 0.967 692 S CA -0.142 58.034 58.200 -0.039 0.000 0.920 692 S CB -0.275 62.899 63.200 -0.043 0.000 0.773 692 S HN 0.245 nan 8.310 nan 0.000 0.529 693 E N 2.779 122.974 120.200 -0.009 0.000 1.993 693 E HA 0.365 4.715 4.350 0.000 0.000 0.271 693 E C -2.173 174.446 176.600 0.032 0.000 1.008 693 E CA -2.996 53.409 56.400 0.008 0.000 0.814 693 E CB 1.383 31.085 29.700 0.004 0.000 1.098 693 E HN 0.157 nan 8.360 nan 0.000 0.407 694 P HA -0.036 nan 4.420 nan 0.000 0.226 694 P C 0.368 177.701 177.300 0.056 0.000 1.153 694 P CA 0.847 63.975 63.100 0.046 0.000 0.777 694 P CB 0.458 32.179 31.700 0.035 0.000 0.794 695 E N -0.551 119.674 120.200 0.042 0.000 2.474 695 E HA 0.035 4.385 4.350 0.000 0.000 0.194 695 E C 0.506 177.132 176.600 0.045 0.000 1.041 695 E CA -0.080 56.341 56.400 0.034 0.000 0.874 695 E CB 0.075 29.784 29.700 0.016 0.000 0.914 695 E HN 0.276 nan 8.360 nan 0.000 0.498 696 S N 0.516 116.258 115.700 0.070 0.000 2.579 696 S HA 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