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_A DATA FIRST_RESID 467 DATA SEQUENCE DITFRNIRFR YKPDSPVILD NINLSIKQGE VIGIVGRSGS GKSTLTKLIQ DATA SEQUENCE RFYIPENGQV LIDGHDLALA DPNWLRRQVG VVLQDNVLLN RSIIDNISLA DATA SEQUENCE NPGMSVEKVI YAAKLAGAHD FISELREGYN TIVGEQGAGL SGGQRQRIAI DATA SEQUENCE ARALVNNPKI 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 0.020 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 1.287 121.868 120.570 0.017 0.000 2.498 468 I HA 0.497 4.571 4.170 -0.160 0.000 0.290 468 I C -0.703 175.409 176.117 -0.008 0.000 1.032 468 I CA -0.383 60.909 61.300 -0.015 0.000 1.073 468 I CB 2.241 40.249 38.000 0.013 0.000 1.251 468 I HN 0.194 nan 8.210 nan 0.000 0.426 469 T N 5.522 120.013 114.554 -0.105 0.000 2.848 469 T HA 0.539 4.794 4.350 -0.160 0.000 0.285 469 T C -0.739 173.833 174.700 -0.213 0.000 0.995 469 T CA -0.439 61.628 62.100 -0.054 0.000 0.970 469 T CB 0.981 69.833 68.868 -0.028 0.000 0.976 469 T HN 0.106 nan 8.240 nan 0.000 0.441 470 F N 2.455 122.409 119.950 0.006 0.000 2.361 470 F HA 0.460 4.892 4.527 -0.157 0.000 0.364 470 F C 1.041 176.846 175.800 0.009 0.000 1.117 470 F CA -0.903 57.100 58.000 0.006 0.000 1.071 470 F CB 1.102 40.104 39.000 0.003 0.000 1.188 470 F HN 0.136 nan 8.300 nan 0.000 0.464 471 R N 3.307 123.882 120.500 0.125 0.000 2.246 471 R HA 0.220 4.464 4.340 -0.160 0.000 0.332 471 R C -0.281 176.073 176.300 0.091 0.000 0.974 471 R CA -0.611 55.541 56.100 0.088 0.000 0.837 471 R CB 0.750 31.075 30.300 0.042 0.000 1.145 471 R HN 0.635 nan 8.270 nan 0.000 0.467 472 N N 2.284 121.037 118.700 0.088 0.000 2.699 472 N HA -0.208 4.437 4.740 -0.160 0.000 0.256 472 N C -0.431 175.133 175.510 0.090 0.000 0.993 472 N CA 0.893 53.988 53.050 0.075 0.000 0.759 472 N CB -0.564 37.955 38.487 0.053 0.000 0.906 472 N HN 0.521 nan 8.380 nan 0.000 0.541 473 I N 0.566 121.210 120.570 0.123 0.000 2.452 473 I HA 0.103 4.177 4.170 -0.160 0.000 0.287 473 I C 1.139 177.330 176.117 0.124 0.000 1.079 473 I CA 0.189 61.578 61.300 0.147 0.000 1.387 473 I CB 0.711 38.854 38.000 0.238 0.000 1.404 473 I HN 0.087 nan 8.210 nan 0.000 0.522 474 R N 6.909 127.485 120.500 0.127 0.000 2.439 474 R HA 0.460 4.704 4.340 -0.160 0.000 0.310 474 R C -1.918 174.492 176.300 0.183 0.000 0.955 474 R CA -0.520 55.651 56.100 0.119 0.000 0.853 474 R CB 1.443 31.786 30.300 0.071 0.000 1.171 474 R HN 0.404 nan 8.270 nan 0.000 0.449 475 F N 5.092 125.037 119.950 -0.008 0.000 2.547 475 F HA 0.494 4.925 4.527 -0.160 0.000 0.316 475 F C -1.093 174.669 175.800 -0.063 0.000 1.121 475 F CA -0.748 57.222 58.000 -0.049 0.000 0.911 475 F CB 1.257 40.204 39.000 -0.088 0.000 1.179 475 F HN 0.556 nan 8.300 nan 0.000 0.443 476 R N 4.104 124.025 120.500 -0.965 0.000 2.744 476 R HA 0.410 4.655 4.340 -0.160 0.000 0.279 476 R C -0.772 174.723 176.300 -1.341 0.000 0.977 476 R CA -0.650 54.937 56.100 -0.855 0.000 0.906 476 R CB 1.186 31.284 30.300 -0.337 0.000 1.197 476 R HN 0.704 nan 8.270 nan 0.000 0.463 477 Y N 0.968 120.768 120.300 -0.833 0.000 2.184 477 Y HA 0.072 4.523 4.550 -0.165 0.000 0.290 477 Y C 0.584 176.341 175.900 -0.238 0.000 1.129 477 Y CA 1.317 59.110 58.100 -0.512 0.000 1.144 477 Y CB 0.363 38.682 38.460 -0.235 0.000 0.995 477 Y HN 0.291 nan 8.280 nan 0.000 0.513 478 K N -1.052 119.336 120.400 -0.020 0.000 2.295 478 K HA 0.220 4.444 4.320 -0.160 0.000 0.239 478 K C -2.062 174.518 176.600 -0.033 0.000 0.991 478 K CA -1.919 54.371 56.287 0.006 0.000 0.845 478 K CB 1.428 33.946 32.500 0.030 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 0.238 177.526 177.300 -0.020 0.000 1.167 479 P CA 1.691 64.784 63.100 -0.011 0.000 0.933 479 P CB 0.218 31.922 31.700 0.006 0.000 0.793 480 D N -1.573 118.819 120.400 -0.013 0.000 2.333 480 D HA -0.006 4.538 4.640 -0.160 0.000 0.208 480 D C 0.821 177.108 176.300 -0.021 0.000 0.984 480 D CA 0.358 54.349 54.000 -0.014 0.000 0.873 480 D CB -0.548 40.248 40.800 -0.007 0.000 0.935 480 D HN 0.233 nan 8.370 nan 0.000 0.521 481 S N 0.936 116.620 115.700 -0.027 0.000 2.572 481 S HA 0.219 4.593 4.470 -0.160 0.000 0.267 481 S C -2.438 172.140 174.600 -0.036 0.000 1.361 481 S CA -1.086 57.097 58.200 -0.028 0.000 1.009 481 S CB 0.489 63.675 63.200 -0.023 0.000 0.888 481 S HN -0.155 nan 8.310 nan 0.000 0.553 482 P HA 0.264 nan 4.420 nan 0.000 0.274 482 P C -0.829 176.453 177.300 -0.030 0.000 1.231 482 P CA -0.686 62.403 63.100 -0.019 0.000 0.790 482 P CB 0.290 31.988 31.700 -0.003 0.000 0.951 483 V N 4.299 124.198 119.914 -0.026 0.000 2.485 483 V HA -0.044 3.981 4.120 -0.160 0.000 0.287 483 V C 1.604 177.705 176.094 0.013 0.000 1.022 483 V CA 0.531 62.814 62.300 -0.027 0.000 1.067 483 V CB -0.122 31.695 31.823 -0.010 0.000 0.967 483 V HN 0.470 nan 8.190 nan 0.000 0.479 484 I N 4.818 125.406 120.570 0.031 0.000 2.556 484 I HA 0.169 4.244 4.170 -0.160 0.000 0.251 484 I C 0.668 176.852 176.117 0.112 0.000 1.105 484 I CA 1.174 62.540 61.300 0.110 0.000 1.436 484 I CB -0.145 37.989 38.000 0.224 0.000 1.139 484 I HN 0.383 nan 8.210 nan 0.000 0.438 485 L N 1.910 123.212 121.223 0.132 0.000 2.298 485 L HA 0.386 4.630 4.340 -0.160 0.000 0.284 485 L C -0.609 176.309 176.870 0.079 0.000 1.013 485 L CA -0.381 54.520 54.840 0.101 0.000 0.824 485 L CB 1.794 43.923 42.059 0.116 0.000 1.221 485 L HN -0.001 nan 8.230 nan 0.000 0.418 486 D N 4.250 124.680 120.400 0.050 0.000 2.441 486 D HA 0.112 4.657 4.640 -0.160 0.000 0.231 486 D C 0.033 176.354 176.300 0.036 0.000 1.073 486 D CA -0.254 53.771 54.000 0.041 0.000 0.850 486 D CB 0.844 41.661 40.800 0.029 0.000 1.062 486 D HN 0.496 nan 8.370 nan 0.000 0.524 487 N N 3.486 122.213 118.700 0.045 0.000 2.727 487 N HA -0.168 4.476 4.740 -0.160 0.000 0.251 487 N C -0.789 174.742 175.510 0.036 0.000 1.040 487 N CA 0.236 53.312 53.050 0.043 0.000 0.712 487 N CB -0.897 37.610 38.487 0.032 0.000 0.912 487 N HN 0.474 nan 8.380 nan 0.000 0.545 488 I N 0.932 121.525 120.570 0.039 0.000 2.452 488 I HA 0.112 4.186 4.170 -0.160 0.000 0.287 488 I C 0.430 176.581 176.117 0.056 0.000 1.079 488 I CA 0.227 61.531 61.300 0.006 0.000 1.387 488 I CB 0.551 38.506 38.000 -0.076 0.000 1.404 488 I HN 0.218 nan 8.210 nan 0.000 0.522 489 N N 7.139 125.862 118.700 0.039 0.000 2.531 489 N HA 0.438 5.082 4.740 -0.160 0.000 0.268 489 N C -1.279 174.269 175.510 0.065 0.000 1.023 489 N CA -0.442 52.655 53.050 0.078 0.000 0.896 489 N CB 2.641 41.162 38.487 0.058 0.000 1.233 489 N HN 0.348 nan 8.380 nan 0.000 0.512 490 L N 1.265 122.569 121.223 0.135 0.000 2.455 490 L HA 0.498 4.742 4.340 -0.160 0.000 0.264 490 L C -0.959 176.035 176.870 0.206 0.000 0.968 490 L CA -0.272 54.641 54.840 0.121 0.000 0.827 490 L CB 2.160 44.223 42.059 0.007 0.000 1.317 490 L HN 0.231 nan 8.230 nan 0.000 0.407 491 S N 5.817 121.591 115.700 0.123 0.000 2.653 491 S HA 0.572 4.947 4.470 -0.160 0.000 0.272 491 S C -0.382 174.267 174.600 0.081 0.000 1.221 491 S CA -0.290 57.971 58.200 0.101 0.000 1.149 491 S CB 0.264 63.500 63.200 0.060 0.000 1.029 491 S HN 0.487 nan 8.310 nan 0.000 0.481 492 I N 3.190 123.820 120.570 0.100 0.000 2.347 492 I HA 0.191 4.265 4.170 -0.160 0.000 0.294 492 I C 0.603 176.747 176.117 0.044 0.000 1.090 492 I CA -0.301 61.042 61.300 0.071 0.000 1.314 492 I CB 0.364 38.420 38.000 0.092 0.000 1.423 492 I HN 0.341 nan 8.210 nan 0.000 0.503 493 K N 5.164 125.581 120.400 0.029 0.000 2.355 493 K HA 0.056 4.280 4.320 -0.160 0.000 0.270 493 K C 0.182 176.791 176.600 0.015 0.000 1.003 493 K CA -0.211 56.087 56.287 0.019 0.000 0.957 493 K CB 0.540 33.047 32.500 0.012 0.000 0.939 493 K HN 0.479 nan 8.250 nan 0.000 0.482 494 Q N 1.150 120.957 119.800 0.013 0.000 2.315 494 Q HA 0.039 4.283 4.340 -0.160 0.000 0.289 494 Q C 0.639 176.642 176.000 0.004 0.000 1.044 494 Q CA 1.435 57.244 55.803 0.010 0.000 0.920 494 Q CB 0.369 29.115 28.738 0.012 0.000 1.214 494 Q HN 0.875 nan 8.270 nan 0.000 0.392 495 G N 2.781 111.581 108.800 -0.001 0.000 2.184 495 G HA2 -0.339 3.525 3.960 -0.160 0.000 0.264 495 G HA3 -0.339 3.525 3.960 -0.160 0.000 0.264 495 G C -0.023 174.871 174.900 -0.010 0.000 0.975 495 G CA 0.402 45.498 45.100 -0.007 0.000 0.642 495 G HN 0.666 nan 8.290 nan 0.000 0.536 496 E N 0.220 120.416 120.200 -0.006 0.000 2.338 496 E HA 0.439 4.693 4.350 -0.160 0.000 0.272 496 E C 0.070 176.661 176.600 -0.016 0.000 1.029 496 E CA -0.517 55.879 56.400 -0.008 0.000 0.872 496 E CB 0.853 30.554 29.700 0.001 0.000 1.015 496 E HN 0.127 nan 8.360 nan 0.000 0.417 497 V N 7.159 127.058 119.914 -0.026 0.000 2.318 497 V HA 0.300 4.324 4.120 -0.160 0.000 0.271 497 V C 0.145 176.221 176.094 -0.030 0.000 1.030 497 V CA -0.391 61.885 62.300 -0.040 0.000 0.844 497 V CB 0.572 32.360 31.823 -0.058 0.000 1.015 497 V HN 0.602 nan 8.190 nan 0.000 0.460 498 I N 3.869 124.427 120.570 -0.020 0.000 2.406 498 I HA 0.789 4.864 4.170 -0.160 0.000 0.290 498 I C 0.552 176.668 176.117 -0.002 0.000 0.999 498 I CA -0.315 60.980 61.300 -0.009 0.000 1.124 498 I CB 1.542 39.544 38.000 0.004 0.000 1.289 498 I HN 0.677 nan 8.210 nan 0.000 0.441 499 G N 7.732 116.533 108.800 0.002 0.000 2.367 499 G HA2 0.613 4.477 3.960 -0.160 0.000 0.314 499 G HA3 0.613 4.477 3.960 -0.160 0.000 0.314 499 G C -0.846 174.073 174.900 0.031 0.000 1.130 499 G CA -0.547 44.568 45.100 0.025 0.000 0.864 499 G HN 0.579 nan 8.290 nan 0.000 0.486 500 I N 2.417 123.010 120.570 0.039 0.000 2.382 500 I HA 0.343 4.417 4.170 -0.160 0.000 0.285 500 I C 0.181 176.330 176.117 0.053 0.000 1.007 500 I CA -0.881 60.439 61.300 0.033 0.000 1.142 500 I CB 1.616 39.621 38.000 0.009 0.000 1.289 500 I HN 0.374 nan 8.210 nan 0.000 0.453 501 V N 2.948 122.920 119.914 0.097 0.000 3.166 501 V HA 1.132 5.157 4.120 -0.160 0.000 0.317 501 V C 0.019 176.201 176.094 0.147 0.000 1.136 501 V CA -0.451 61.934 62.300 0.141 0.000 1.035 501 V CB 1.691 33.666 31.823 0.254 0.000 1.110 501 V HN 0.946 nan 8.190 nan 0.000 0.450 502 G N 0.539 109.453 108.800 0.189 0.000 2.353 502 G HA2 0.242 4.106 3.960 -0.160 0.000 0.308 502 G HA3 0.242 4.106 3.960 -0.160 0.000 0.308 502 G C -1.062 173.975 174.900 0.229 0.000 1.418 502 G CA -1.051 44.158 45.100 0.181 0.000 0.966 502 G HN 0.918 nan 8.290 nan 0.000 0.638 503 R N -0.129 120.471 120.500 0.166 0.000 2.811 503 R HA 0.352 4.596 4.340 -0.160 0.000 0.265 503 R C 1.154 177.549 176.300 0.159 0.000 1.026 503 R CA 0.549 56.727 56.100 0.130 0.000 1.142 503 R CB 0.538 30.894 30.300 0.093 0.000 1.027 503 R HN 0.661 nan 8.270 nan 0.000 0.465 504 S N 0.518 116.274 115.700 0.093 0.000 2.537 504 S HA 0.184 4.558 4.470 -0.160 0.000 0.286 504 S C 1.116 175.771 174.600 0.091 0.000 1.299 504 S CA 0.740 59.006 58.200 0.110 0.000 1.067 504 S CB 0.395 63.610 63.200 0.025 0.000 0.864 504 S HN 0.817 nan 8.310 nan 0.000 0.494 505 G N 3.060 111.922 108.800 0.103 0.000 2.157 505 G HA2 -0.298 3.566 3.960 -0.160 0.000 0.248 505 G HA3 -0.298 3.566 3.960 -0.160 0.000 0.248 505 G C 0.831 175.781 174.900 0.084 0.000 0.979 505 G CA 0.801 45.949 45.100 0.080 0.000 0.650 505 G HN 1.602 nan 8.290 nan 0.000 0.529 506 S N -0.799 114.958 115.700 0.095 0.000 2.527 506 S HA 0.422 4.797 4.470 -0.160 0.000 0.222 506 S C 2.059 176.705 174.600 0.077 0.000 0.985 506 S CA 1.374 59.624 58.200 0.083 0.000 0.921 506 S CB 0.374 63.627 63.200 0.089 0.000 0.772 506 S HN 2.328 nan 8.310 nan 0.000 0.529 507 G N 1.198 110.051 108.800 0.088 0.000 2.175 507 G HA2 -0.203 3.661 3.960 -0.160 0.000 0.182 507 G HA3 -0.203 3.661 3.960 -0.160 0.000 0.182 507 G C 0.703 175.640 174.900 0.061 0.000 1.003 507 G CA 0.124 45.278 45.100 0.089 0.000 0.666 507 G HN 0.451 nan 8.290 nan 0.000 0.506 508 K N 1.093 121.525 120.400 0.054 0.000 2.001 508 K HA -0.128 4.096 4.320 -0.160 0.000 0.214 508 K C 2.835 179.456 176.600 0.035 0.000 1.050 508 K CA 2.151 58.454 56.287 0.027 0.000 0.934 508 K CB -0.358 32.151 32.500 0.014 0.000 0.718 508 K HN 0.570 nan 8.250 nan 0.000 0.443 509 S N 0.477 116.216 115.700 0.065 0.000 2.428 509 S HA -0.080 4.294 4.470 -0.160 0.000 0.230 509 S C 2.082 176.751 174.600 0.116 0.000 1.014 509 S CA 1.353 59.607 58.200 0.090 0.000 0.957 509 S CB -0.503 62.761 63.200 0.107 0.000 0.784 509 S HN 0.168 nan 8.310 nan 0.000 0.499 510 T N 3.023 117.654 114.554 0.127 0.000 2.684 510 T HA -0.024 4.230 4.350 -0.160 0.000 0.267 510 T C 1.645 176.338 174.700 -0.012 0.000 1.036 510 T CA 1.426 63.586 62.100 0.100 0.000 1.148 510 T CB -0.661 68.306 68.868 0.164 0.000 0.863 510 T HN 0.263 nan 8.240 nan 0.000 0.436 511 L N 1.483 122.696 121.223 -0.016 0.000 1.978 511 L HA -0.207 4.037 4.340 -0.160 0.000 0.218 511 L C 2.830 179.722 176.870 0.037 0.000 1.075 511 L CA 2.527 57.324 54.840 -0.070 0.000 0.767 511 L CB -1.181 40.776 42.059 -0.171 0.000 0.890 511 L HN 0.488 nan 8.230 nan 0.000 0.434 512 T N -3.918 110.664 114.554 0.047 0.000 2.881 512 T HA -0.210 4.044 4.350 -0.160 0.000 0.270 512 T C 1.886 176.600 174.700 0.022 0.000 1.068 512 T CA 1.351 63.492 62.100 0.069 0.000 1.131 512 T CB -0.476 68.427 68.868 0.059 0.000 0.871 512 T HN 0.341 nan 8.240 nan 0.000 0.479 513 K N 0.757 121.186 120.400 0.047 0.000 2.152 513 K HA 0.109 4.333 4.320 -0.160 0.000 0.206 513 K C 2.052 178.588 176.600 -0.106 0.000 1.048 513 K CA 1.074 57.390 56.287 0.048 0.000 0.933 513 K CB -0.339 32.350 32.500 0.316 0.000 0.721 513 K HN 0.398 nan 8.250 nan 0.000 0.447 514 L N 0.417 121.597 121.223 -0.072 0.000 2.418 514 L HA -0.025 4.219 4.340 -0.160 0.000 0.218 514 L C 1.920 178.724 176.870 -0.111 0.000 1.125 514 L CA 0.450 55.234 54.840 -0.093 0.000 0.835 514 L CB -0.206 41.831 42.059 -0.038 0.000 0.953 514 L HN 0.154 nan 8.230 nan 0.000 0.454 515 I N -0.500 120.020 120.570 -0.084 0.000 2.439 515 I HA -0.226 3.848 4.170 -0.160 0.000 0.251 515 I C 2.032 178.020 176.117 -0.215 0.000 1.139 515 I CA 1.127 62.347 61.300 -0.133 0.000 1.438 515 I CB -0.091 37.881 38.000 -0.047 0.000 1.085 515 I HN 0.307 nan 8.210 nan 0.000 0.427 516 Q N 0.281 119.868 119.800 -0.355 0.000 2.392 516 Q HA 0.138 4.382 4.340 -0.160 0.000 0.203 516 Q C 0.308 175.997 176.000 -0.518 0.000 0.917 516 Q CA -0.118 55.354 55.803 -0.550 0.000 0.939 516 Q CB 0.352 28.456 28.738 -1.058 0.000 1.063 516 Q HN 0.180 nan 8.270 nan 0.000 0.516 517 R N -0.098 120.191 120.500 -0.351 0.000 3.416 517 R HA -0.205 4.040 4.340 -0.160 0.000 0.263 517 R C -0.355 175.878 176.300 -0.112 0.000 1.053 517 R CA -0.045 55.949 56.100 -0.177 0.000 0.705 517 R CB -1.319 28.928 30.300 -0.087 0.000 1.124 517 R HN 0.249 nan 8.270 nan 0.000 0.444 518 F N -0.937 118.907 119.950 -0.176 0.000 2.186 518 F HA -0.023 4.404 4.527 -0.167 0.000 0.299 518 F C 1.045 176.460 175.800 -0.641 0.000 1.090 518 F CA 1.121 58.863 58.000 -0.430 0.000 1.307 518 F CB -0.189 38.483 39.000 -0.546 0.000 1.019 518 F HN 0.096 nan 8.300 nan 0.000 0.489 519 Y N -0.791 119.573 120.300 0.107 0.000 2.499 519 Y HA 0.540 4.992 4.550 -0.163 0.000 0.347 519 Y C -0.043 175.835 175.900 -0.036 0.000 0.987 519 Y CA -2.041 56.082 58.100 0.038 0.000 1.044 519 Y CB 1.612 40.001 38.460 -0.119 0.000 1.245 519 Y HN -0.253 nan 8.280 nan 0.000 0.461 520 I N 1.293 122.006 120.570 0.238 0.000 2.433 520 I HA 0.663 4.738 4.170 -0.160 0.000 0.292 520 I C -2.731 173.544 176.117 0.263 0.000 1.001 520 I CA -2.380 59.016 61.300 0.161 0.000 1.119 520 I CB 1.695 39.766 38.000 0.118 0.000 1.289 520 I HN 0.284 nan 8.210 nan 0.000 0.438 521 P HA 0.160 nan 4.420 nan 0.000 0.277 521 P C 0.058 177.467 177.300 0.182 0.000 1.240 521 P CA -0.275 62.998 63.100 0.290 0.000 0.798 521 P CB 1.075 32.893 31.700 0.196 0.000 0.979 522 E N 1.033 121.322 120.200 0.149 0.000 2.358 522 E HA -0.065 4.189 4.350 -0.160 0.000 0.195 522 E C 0.338 176.980 176.600 0.069 0.000 1.010 522 E CA 0.262 56.712 56.400 0.083 0.000 0.856 522 E CB 0.203 29.928 29.700 0.042 0.000 0.795 522 E HN 0.411 nan 8.360 nan 0.000 0.504 523 N N -0.298 118.451 118.700 0.082 0.000 2.331 523 N HA 0.344 4.988 4.740 -0.160 0.000 0.280 523 N C -0.459 175.096 175.510 0.075 0.000 1.155 523 N CA 0.370 53.460 53.050 0.066 0.000 0.822 523 N CB 2.013 40.533 38.487 0.055 0.000 1.619 523 N HN 0.206 nan 8.380 nan 0.000 0.476 524 G N 1.517 110.353 108.800 0.059 0.000 2.828 524 G HA2 -0.194 3.671 3.960 -0.160 0.000 0.463 524 G HA3 -0.194 3.671 3.960 -0.160 0.000 0.463 524 G C -1.464 173.466 174.900 0.050 0.000 1.394 524 G CA -0.435 44.701 45.100 0.059 0.000 0.862 524 G HN 0.700 nan 8.290 nan 0.000 0.540 525 Q N -1.827 117.995 119.800 0.035 0.000 2.451 525 Q HA 0.718 4.962 4.340 -0.160 0.000 0.281 525 Q C -0.410 175.560 176.000 -0.049 0.000 1.099 525 Q CA -0.943 54.861 55.803 0.001 0.000 0.806 525 Q CB 2.552 31.286 28.738 -0.007 0.000 1.419 525 Q HN 0.897 nan 8.270 nan 0.000 0.427 526 V N 1.749 121.596 119.914 -0.111 0.000 2.417 526 V HA 0.591 4.615 4.120 -0.160 0.000 0.291 526 V C -0.947 175.039 176.094 -0.180 0.000 1.024 526 V CA -0.692 61.445 62.300 -0.271 0.000 0.861 526 V CB 0.905 32.524 31.823 -0.340 0.000 0.985 526 V HN 0.527 nan 8.190 nan 0.000 0.436 527 L N 5.661 126.769 121.223 -0.193 0.000 2.386 527 L HA 0.619 4.863 4.340 -0.160 0.000 0.271 527 L C -0.530 176.307 176.870 -0.055 0.000 0.993 527 L CA -0.110 54.683 54.840 -0.078 0.000 0.819 527 L CB 2.049 44.076 42.059 -0.053 0.000 1.294 527 L HN 0.479 nan 8.230 nan 0.000 0.414 528 I N 2.435 123.044 120.570 0.065 0.000 2.355 528 I HA 0.250 4.324 4.170 -0.160 0.000 0.288 528 I C -0.238 176.007 176.117 0.213 0.000 0.999 528 I CA -0.480 60.898 61.300 0.130 0.000 1.163 528 I CB 1.429 39.542 38.000 0.190 0.000 1.316 528 I HN 0.673 nan 8.210 nan 0.000 0.454 529 D N 5.613 126.083 120.400 0.116 0.000 2.704 529 D HA -0.211 4.333 4.640 -0.160 0.000 0.232 529 D C 1.105 177.381 176.300 -0.040 0.000 1.183 529 D CA 1.642 55.691 54.000 0.082 0.000 0.647 529 D CB -0.586 40.318 40.800 0.173 0.000 1.013 529 D HN 1.071 nan 8.370 nan 0.000 0.415 530 G N -0.242 108.511 108.800 -0.078 0.000 2.320 530 G HA2 -0.364 3.501 3.960 -0.160 0.000 0.242 530 G HA3 -0.364 3.501 3.960 -0.160 0.000 0.242 530 G C 0.298 175.065 174.900 -0.222 0.000 1.033 530 G CA 0.406 45.397 45.100 -0.183 0.000 0.620 530 G HN 0.693 nan 8.290 nan 0.000 0.517 531 H N 1.505 120.552 119.070 -0.038 0.000 2.646 531 H HA 0.467 4.927 4.556 -0.160 0.000 0.325 531 H C -0.142 175.154 175.328 -0.052 0.000 1.075 531 H CA -0.116 55.875 56.048 -0.095 0.000 1.421 531 H CB 1.133 30.754 29.762 -0.234 0.000 1.461 531 H HN 0.169 nan 8.280 nan 0.000 0.525 532 D N 3.253 123.685 120.400 0.054 0.000 2.348 532 D HA -0.021 4.523 4.640 -0.160 0.000 0.253 532 D C 0.955 177.271 176.300 0.028 0.000 1.161 532 D CA 0.063 54.075 54.000 0.019 0.000 0.876 532 D CB 1.053 41.852 40.800 -0.000 0.000 1.160 532 D HN 0.554 nan 8.370 nan 0.000 0.459 533 L N 3.072 124.308 121.223 0.021 0.000 2.291 533 L HA -0.066 4.178 4.340 -0.160 0.000 0.214 533 L C 2.241 179.121 176.870 0.018 0.000 1.120 533 L CA 0.606 55.466 54.840 0.033 0.000 0.799 533 L CB -0.261 41.797 42.059 -0.003 0.000 0.925 533 L HN 0.414 nan 8.230 nan 0.000 0.446 534 A N -0.381 122.443 122.820 0.007 0.000 2.167 534 A HA 0.052 4.277 4.320 -0.160 0.000 0.214 534 A C 1.736 179.324 177.584 0.007 0.000 1.151 534 A CA 0.957 53.001 52.037 0.011 0.000 0.735 534 A CB -0.106 18.903 19.000 0.014 0.000 0.802 534 A HN 0.393 nan 8.150 nan 0.000 0.467 535 L N -1.448 119.774 121.223 -0.002 0.000 3.135 535 L HA 0.381 4.625 4.340 -0.160 0.000 0.279 535 L C 0.954 177.800 176.870 -0.040 0.000 1.200 535 L CA 0.345 55.175 54.840 -0.016 0.000 1.016 535 L CB 0.460 42.508 42.059 -0.018 0.000 1.391 535 L HN 0.236 nan 8.230 nan 0.000 0.588 536 A N -0.581 122.222 122.820 -0.030 0.000 2.366 536 A HA 0.194 4.418 4.320 -0.160 0.000 0.249 536 A C -0.056 177.519 177.584 -0.016 0.000 1.084 536 A CA -0.228 51.770 52.037 -0.065 0.000 0.794 536 A CB 0.180 19.207 19.000 0.045 0.000 1.034 536 A HN 0.149 nan 8.150 nan 0.000 0.491 537 D N 1.035 121.415 120.400 -0.032 0.000 2.348 537 D HA 0.199 4.743 4.640 -0.160 0.000 0.253 537 D C -1.607 174.775 176.300 0.136 0.000 1.161 537 D CA -1.432 52.592 54.000 0.039 0.000 0.876 537 D CB 1.198 42.007 40.800 0.015 0.000 1.160 537 D HN 0.104 nan 8.370 nan 0.000 0.459 538 P HA -0.091 nan 4.420 nan 0.000 0.217 538 P C 0.876 178.224 177.300 0.079 0.000 1.150 538 P CA 1.097 64.243 63.100 0.077 0.000 0.832 538 P CB 0.299 32.028 31.700 0.049 0.000 0.787 539 N N -1.669 117.080 118.700 0.083 0.000 2.043 539 N HA -0.219 4.425 4.740 -0.160 0.000 0.193 539 N C 1.675 177.239 175.510 0.090 0.000 1.037 539 N CA 1.050 54.143 53.050 0.071 0.000 0.851 539 N CB -0.589 37.938 38.487 0.068 0.000 1.027 539 N HN 0.164 nan 8.380 nan 0.000 0.422 540 W N 2.024 123.294 121.300 -0.050 0.000 2.335 540 W HA -0.167 4.399 4.660 -0.156 0.000 0.311 540 W C 2.059 178.542 176.519 -0.061 0.000 1.213 540 W CA 0.908 58.215 57.345 -0.064 0.000 1.274 540 W CB -0.565 28.835 29.460 -0.099 0.000 1.148 540 W HN 0.063 nan 8.180 nan 0.000 0.498 541 L N 1.617 122.858 121.223 0.029 0.000 2.079 541 L HA -0.125 4.120 4.340 -0.160 0.000 0.210 541 L C 2.325 179.036 176.870 -0.266 0.000 1.081 541 L CA 2.005 56.727 54.840 -0.197 0.000 0.752 541 L CB -0.803 41.270 42.059 0.025 0.000 0.896 541 L HN -0.020 nan 8.230 nan 0.000 0.433 542 R N -1.020 119.390 120.500 -0.149 0.000 2.307 542 R HA 0.030 4.274 4.340 -0.160 0.000 0.199 542 R C 1.913 178.123 176.300 -0.150 0.000 1.000 542 R CA 0.409 56.437 56.100 -0.120 0.000 1.023 542 R CB -0.106 30.168 30.300 -0.043 0.000 0.908 542 R HN 0.407 nan 8.270 nan 0.000 0.473 543 R N -0.087 120.276 120.500 -0.229 0.000 2.276 543 R HA 0.032 4.276 4.340 -0.160 0.000 0.196 543 R C 1.566 177.686 176.300 -0.300 0.000 0.961 543 R CA 0.427 56.388 56.100 -0.231 0.000 1.024 543 R CB 0.309 30.473 30.300 -0.225 0.000 0.940 543 R HN 0.186 nan 8.270 nan 0.000 0.480 544 Q N 0.025 119.573 119.800 -0.421 0.000 2.204 544 Q HA 0.099 4.343 4.340 -0.160 0.000 0.198 544 Q C 0.519 176.379 176.000 -0.234 0.000 0.946 544 Q CA 0.743 56.302 55.803 -0.407 0.000 0.859 544 Q CB 0.527 28.893 28.738 -0.620 0.000 0.946 544 Q HN 0.037 nan 8.270 nan 0.000 0.474 545 V N 0.802 120.596 119.914 -0.201 0.000 2.384 545 V HA 0.663 4.687 4.120 -0.160 0.000 0.287 545 V C 0.038 176.083 176.094 -0.080 0.000 1.020 545 V CA -0.738 61.485 62.300 -0.129 0.000 0.850 545 V CB 1.430 33.167 31.823 -0.143 0.000 0.987 545 V HN 0.183 nan 8.190 nan 0.000 0.436 546 G N 3.415 112.190 108.800 -0.041 0.000 2.487 546 G HA2 0.610 4.474 3.960 -0.160 0.000 0.314 546 G HA3 0.610 4.474 3.960 -0.160 0.000 0.314 546 G C -1.147 173.764 174.900 0.017 0.000 1.267 546 G CA -0.427 44.668 45.100 -0.009 0.000 0.937 546 G HN 0.540 nan 8.290 nan 0.000 0.481 547 V N 3.156 123.082 119.914 0.021 0.000 2.378 547 V HA 0.224 4.248 4.120 -0.160 0.000 0.288 547 V C 0.168 176.268 176.094 0.010 0.000 1.016 547 V CA -0.755 61.563 62.300 0.031 0.000 0.840 547 V CB 1.714 33.568 31.823 0.053 0.000 0.994 547 V HN 0.576 nan 8.190 nan 0.000 0.431 548 V N 6.524 126.419 119.914 -0.031 0.000 2.364 548 V HA 0.183 4.207 4.120 -0.160 0.000 0.252 548 V C 0.318 176.376 176.094 -0.059 0.000 1.075 548 V CA 0.027 62.270 62.300 -0.096 0.000 1.033 548 V CB 0.268 31.923 31.823 -0.280 0.000 1.116 548 V HN 0.642 nan 8.190 nan 0.000 0.488 549 L N 3.885 125.101 121.223 -0.012 0.000 2.479 549 L HA 0.287 4.531 4.340 -0.160 0.000 0.248 549 L C 0.890 177.761 176.870 0.002 0.000 1.205 549 L CA 0.321 55.174 54.840 0.021 0.000 0.817 549 L CB 0.553 42.642 42.059 0.050 0.000 1.162 549 L HN 0.595 nan 8.230 nan 0.000 0.486 550 Q N 1.715 121.528 119.800 0.023 0.000 2.289 550 Q HA -0.007 4.237 4.340 -0.160 0.000 0.273 550 Q C 0.532 176.539 176.000 0.011 0.000 1.029 550 Q CA 0.927 56.740 55.803 0.017 0.000 0.896 550 Q CB 0.295 29.053 28.738 0.035 0.000 1.182 550 Q HN 0.742 nan 8.270 nan 0.000 0.385 551 D N 3.149 123.549 120.400 0.000 0.000 3.475 551 D HA -0.382 4.162 4.640 -0.160 0.000 0.191 551 D C -0.333 175.964 176.300 -0.005 0.000 1.523 551 D CA 1.788 55.786 54.000 -0.003 0.000 2.228 551 D CB -0.753 40.047 40.800 0.001 0.000 1.310 551 D HN 1.065 nan 8.370 nan 0.000 0.413 552 N N 0.096 118.797 118.700 0.000 0.000 2.642 552 N HA -0.205 4.439 4.740 -0.160 0.000 0.269 552 N C -0.402 175.109 175.510 0.001 0.000 1.073 552 N CA 0.387 53.438 53.050 0.002 0.000 0.748 552 N CB -0.584 37.899 38.487 -0.007 0.000 0.894 552 N HN 0.268 nan 8.380 nan 0.000 0.548 553 V N 2.363 122.277 119.914 0.000 0.000 2.584 553 V HA -0.074 3.950 4.120 -0.160 0.000 0.303 553 V C 1.463 177.559 176.094 0.003 0.000 1.035 553 V CA 0.580 62.880 62.300 -0.001 0.000 1.172 553 V CB 0.265 32.086 31.823 -0.003 0.000 0.896 553 V HN 0.259 nan 8.190 nan 0.000 0.486 554 L N 4.733 125.959 121.223 0.004 0.000 2.642 554 L HA 0.599 4.843 4.340 -0.160 0.000 0.229 554 L C 0.108 176.983 176.870 0.008 0.000 1.179 554 L CA -0.621 54.225 54.840 0.010 0.000 0.834 554 L CB 0.470 42.537 42.059 0.014 0.000 1.515 554 L HN 0.421 nan 8.230 nan 0.000 0.512 555 L N -0.056 121.175 121.223 0.012 0.000 2.333 555 L HA 0.306 4.550 4.340 -0.160 0.000 0.263 555 L C -0.113 176.764 176.870 0.011 0.000 1.014 555 L CA -0.560 54.286 54.840 0.010 0.000 0.820 555 L CB 2.029 44.094 42.059 0.011 0.000 1.352 555 L HN 0.479 nan 8.230 nan 0.000 0.421 556 N N 1.454 120.159 118.700 0.008 0.000 3.167 556 N HA 0.097 4.742 4.740 -0.160 0.000 0.318 556 N C -0.698 174.819 175.510 0.011 0.000 1.268 556 N CA 0.065 53.120 53.050 0.008 0.000 1.197 556 N CB 0.015 38.505 38.487 0.005 0.000 1.464 556 N HN 0.393 nan 8.380 nan 0.000 0.555 557 R N -0.951 119.559 120.500 0.016 0.000 2.962 557 R HA 0.339 4.584 4.340 -0.160 0.000 0.256 557 R C -0.454 175.863 176.300 0.027 0.000 1.199 557 R CA -0.890 55.222 56.100 0.020 0.000 1.012 557 R CB 0.083 30.395 30.300 0.021 0.000 1.289 557 R HN 0.072 nan 8.270 nan 0.000 0.462 558 S N -0.362 115.358 115.700 0.034 0.000 2.587 558 S HA 0.109 4.483 4.470 -0.160 0.000 0.260 558 S C 1.464 176.100 174.600 0.061 0.000 1.353 558 S CA -0.419 57.808 58.200 0.046 0.000 0.995 558 S CB 0.228 63.459 63.200 0.051 0.000 0.912 558 S HN 0.505 nan 8.310 nan 0.000 0.568 559 I N 1.890 122.509 120.570 0.082 0.000 2.233 559 I HA -0.088 3.986 4.170 -0.160 0.000 0.243 559 I C 2.316 178.520 176.117 0.145 0.000 1.093 559 I CA 1.089 62.455 61.300 0.111 0.000 1.380 559 I CB -0.309 37.756 38.000 0.109 0.000 1.067 559 I HN 0.704 nan 8.210 nan 0.000 0.413 560 I N 1.463 122.134 120.570 0.170 0.000 2.264 560 I HA -0.356 3.718 4.170 -0.160 0.000 0.248 560 I C 2.027 178.185 176.117 0.069 0.000 1.111 560 I CA 1.953 63.329 61.300 0.126 0.000 1.382 560 I CB -0.283 37.773 38.000 0.094 0.000 1.060 560 I HN 0.372 nan 8.210 nan 0.000 0.418 561 D N -0.532 119.904 120.400 0.060 0.000 2.277 561 D HA -0.155 4.389 4.640 -0.160 0.000 0.208 561 D C 1.527 177.851 176.300 0.038 0.000 0.962 561 D CA 0.916 54.940 54.000 0.040 0.000 0.865 561 D CB -0.661 40.158 40.800 0.033 0.000 0.939 561 D HN 0.482 nan 8.370 nan 0.000 0.510 562 N N 0.935 119.665 118.700 0.049 0.000 2.080 562 N HA -0.013 4.632 4.740 -0.160 0.000 0.189 562 N C 2.130 177.667 175.510 0.045 0.000 1.036 562 N CA 0.861 53.938 53.050 0.045 0.000 0.846 562 N CB -0.001 38.517 38.487 0.052 0.000 1.015 562 N HN 0.101 nan 8.380 nan 0.000 0.423 563 I N -0.073 120.533 120.570 0.060 0.000 2.286 563 I HA -0.154 3.920 4.170 -0.160 0.000 0.248 563 I C 0.840 176.976 176.117 0.032 0.000 1.115 563 I CA 0.899 62.230 61.300 0.053 0.000 1.392 563 I CB -0.126 37.919 38.000 0.075 0.000 1.065 563 I HN 0.050 nan 8.210 nan 0.000 0.418 564 S N 1.061 116.778 115.700 0.028 0.000 2.685 564 S HA 0.151 4.525 4.470 -0.160 0.000 0.240 564 S C 1.535 176.144 174.600 0.014 0.000 0.967 564 S CA -0.142 58.067 58.200 0.014 0.000 1.009 564 S CB -0.134 63.072 63.200 0.009 0.000 0.776 564 S HN 0.344 nan 8.310 nan 0.000 0.467 565 L N 1.664 122.897 121.223 0.017 0.000 2.046 565 L HA 0.009 4.253 4.340 -0.160 0.000 0.208 565 L C 1.433 178.309 176.870 0.009 0.000 1.077 565 L CA 0.944 55.793 54.840 0.014 0.000 0.747 565 L CB -0.347 41.722 42.059 0.016 0.000 0.896 565 L HN 0.369 nan 8.230 nan 0.000 0.432 566 A N 1.354 124.178 122.820 0.008 0.000 2.906 566 A HA 0.084 4.308 4.320 -0.160 0.000 0.289 566 A C 0.043 177.628 177.584 0.001 0.000 1.675 566 A CA 0.106 52.145 52.037 0.002 0.000 1.372 566 A CB -1.142 17.858 19.000 -0.000 0.000 1.091 566 A HN 0.657 nan 8.150 nan 0.000 0.579 567 N N 1.022 119.723 118.700 0.001 0.000 2.497 567 N HA -0.110 4.534 4.740 -0.160 0.000 0.289 567 N C -2.700 172.811 175.510 0.000 0.000 1.565 567 N CA 0.230 53.281 53.050 0.000 0.000 0.887 567 N CB 0.294 38.780 38.487 -0.002 0.000 0.952 567 N HN 0.432 nan 8.380 nan 0.000 0.465 568 P HA 0.270 nan 4.420 nan 0.000 0.328 568 P C 0.450 177.749 177.300 -0.002 0.000 1.305 568 P CA 0.985 64.085 63.100 0.001 0.000 0.745 568 P CB 0.124 31.828 31.700 0.005 0.000 1.462 569 G N -0.834 107.964 108.800 -0.003 0.000 2.379 569 G HA2 -0.235 3.629 3.960 -0.160 0.000 0.297 569 G HA3 -0.235 3.629 3.960 -0.160 0.000 0.297 569 G C 0.059 174.954 174.900 -0.009 0.000 1.004 569 G CA 0.732 45.828 45.100 -0.005 0.000 0.921 569 G HN 0.668 nan 8.290 nan 0.000 0.511 570 M N 0.402 119.994 119.600 -0.013 0.000 2.224 570 M HA 0.495 4.879 4.480 -0.160 0.000 0.281 570 M C 0.252 176.539 176.300 -0.022 0.000 1.025 570 M CA 0.340 55.631 55.300 -0.015 0.000 0.954 570 M CB 1.897 34.491 32.600 -0.010 0.000 1.639 570 M HN 1.754 nan 8.290 nan 0.000 0.461 571 S N 2.453 118.137 115.700 -0.026 0.000 3.232 571 S HA -0.071 4.303 4.470 -0.160 0.000 0.706 571 S C 0.010 174.581 174.600 -0.049 0.000 0.765 571 S CA 0.220 58.399 58.200 -0.034 0.000 1.402 571 S CB -1.848 61.335 63.200 -0.027 0.000 1.062 571 S HN 0.710 nan 8.310 nan 0.000 0.744 572 V N 3.884 123.768 119.914 -0.050 0.000 2.216 572 V HA -0.158 3.866 4.120 -0.160 0.000 0.242 572 V C 2.559 178.602 176.094 -0.085 0.000 1.042 572 V CA 1.964 64.228 62.300 -0.061 0.000 0.991 572 V CB -0.716 31.080 31.823 -0.045 0.000 0.633 572 V HN 1.092 nan 8.190 nan 0.000 0.449 573 E N -0.284 119.874 120.200 -0.071 0.000 2.479 573 E HA -0.052 4.202 4.350 -0.160 0.000 0.193 573 E C 1.447 178.014 176.600 -0.056 0.000 1.049 573 E CA 0.231 56.586 56.400 -0.075 0.000 0.870 573 E CB 0.044 29.707 29.700 -0.062 0.000 0.944 573 E HN 0.434 nan 8.360 nan 0.000 0.492 574 K N 0.733 121.108 120.400 -0.041 0.000 2.323 574 K HA 0.126 4.350 4.320 -0.160 0.000 0.197 574 K C 2.020 178.646 176.600 0.043 0.000 1.043 574 K CA 0.303 56.604 56.287 0.024 0.000 0.997 574 K CB 0.242 32.746 32.500 0.006 0.000 0.807 574 K HN 0.023 nan 8.250 nan 0.000 0.497 575 V N 1.579 121.467 119.914 -0.042 0.000 2.427 575 V HA -0.212 3.812 4.120 -0.160 0.000 0.248 575 V C 2.184 178.218 176.094 -0.100 0.000 1.051 575 V CA 1.307 63.561 62.300 -0.077 0.000 1.048 575 V CB -0.410 31.327 31.823 -0.143 0.000 0.666 575 V HN 0.085 nan 8.190 nan 0.000 0.456 576 I N -0.874 119.602 120.570 -0.156 0.000 2.208 576 I HA -0.276 3.798 4.170 -0.160 0.000 0.245 576 I C 2.337 178.438 176.117 -0.027 0.000 1.097 576 I CA 1.827 63.066 61.300 -0.102 0.000 1.363 576 I CB -0.582 37.338 38.000 -0.133 0.000 1.051 576 I HN 0.373 nan 8.210 nan 0.000 0.413 577 Y N 1.411 121.639 120.300 -0.120 0.000 2.181 577 Y HA -0.258 4.199 4.550 -0.156 0.000 0.288 577 Y C 2.440 178.309 175.900 -0.052 0.000 1.146 577 Y CA 1.267 59.310 58.100 -0.095 0.000 1.164 577 Y CB -0.664 37.747 38.460 -0.081 0.000 0.982 577 Y HN 0.131 nan 8.280 nan 0.000 0.515 578 A N 0.498 123.256 122.820 -0.102 0.000 1.902 578 A HA -0.117 4.107 4.320 -0.160 0.000 0.217 578 A C 2.464 179.992 177.584 -0.094 0.000 1.181 578 A CA 2.064 54.014 52.037 -0.145 0.000 0.623 578 A CB -1.497 17.481 19.000 -0.037 0.000 0.818 578 A HN 0.604 nan 8.150 nan 0.000 0.443 579 A N -0.245 122.568 122.820 -0.012 0.000 1.858 579 A HA -0.160 4.065 4.320 -0.160 0.000 0.216 579 A C 2.114 179.710 177.584 0.021 0.000 1.190 579 A CA 1.766 53.838 52.037 0.058 0.000 0.617 579 A CB -0.501 18.636 19.000 0.228 0.000 0.827 579 A HN 0.500 nan 8.150 nan 0.000 0.443 580 K N -0.473 119.918 120.400 -0.016 0.000 2.074 580 K HA -0.129 4.095 4.320 -0.160 0.000 0.209 580 K C 1.850 178.405 176.600 -0.075 0.000 1.048 580 K CA 1.503 57.763 56.287 -0.044 0.000 0.926 580 K CB -0.424 32.015 32.500 -0.102 0.000 0.713 580 K HN 0.487 nan 8.250 nan 0.000 0.444 581 L N -0.129 120.986 121.223 -0.178 0.000 2.141 581 L HA -0.122 4.122 4.340 -0.160 0.000 0.209 581 L C 2.258 179.099 176.870 -0.048 0.000 1.094 581 L CA 0.814 55.550 54.840 -0.173 0.000 0.763 581 L CB -0.301 41.563 42.059 -0.324 0.000 0.908 581 L HN 0.183 nan 8.230 nan 0.000 0.437 582 A N -0.725 122.084 122.820 -0.019 0.000 2.238 582 A HA 0.282 4.506 4.320 -0.160 0.000 0.210 582 A C 1.625 179.250 177.584 0.068 0.000 1.179 582 A CA 0.655 52.716 52.037 0.041 0.000 0.827 582 A CB -0.204 18.820 19.000 0.040 0.000 0.856 582 A HN 0.463 nan 8.150 nan 0.000 0.488 583 G N -1.642 107.187 108.800 0.050 0.000 2.221 583 G HA2 -0.028 3.836 3.960 -0.160 0.000 0.265 583 G HA3 -0.028 3.836 3.960 -0.160 0.000 0.265 583 G C 0.799 175.734 174.900 0.058 0.000 1.041 583 G CA 0.717 45.860 45.100 0.073 0.000 0.807 583 G HN 1.388 nan 8.290 nan 0.000 0.502 584 A N -1.073 121.712 122.820 -0.057 0.000 2.055 584 A HA 0.416 4.641 4.320 -0.160 0.000 0.205 584 A C 1.501 178.631 177.584 -0.755 0.000 1.235 584 A CA 1.483 53.260 52.037 -0.433 0.000 0.822 584 A CB -0.201 18.698 19.000 -0.169 0.000 0.903 584 A HN 1.020 nan 8.150 nan 0.000 0.473 585 H N 0.628 119.508 119.070 -0.318 0.000 2.431 585 H HA -0.207 4.252 4.556 -0.161 0.000 0.297 585 H C 1.604 176.776 175.328 -0.259 0.000 1.115 585 H CA 2.284 58.229 56.048 -0.171 0.000 1.277 585 H CB -0.156 29.621 29.762 0.025 0.000 1.372 585 H HN 0.517 nan 8.280 nan 0.000 0.516 586 D N -0.784 119.484 120.400 -0.219 0.000 2.088 586 D HA -0.190 4.354 4.640 -0.160 0.000 0.191 586 D C 1.921 178.101 176.300 -0.201 0.000 0.992 586 D CA 2.003 55.918 54.000 -0.141 0.000 0.831 586 D CB -0.320 40.491 40.800 0.017 0.000 0.973 586 D HN 0.538 nan 8.370 nan 0.000 0.447 587 F N -0.206 119.692 119.950 -0.086 0.000 2.502 587 F HA 0.167 4.597 4.527 -0.162 0.000 0.298 587 F C 1.729 177.427 175.800 -0.171 0.000 1.111 587 F CA 0.321 58.260 58.000 -0.102 0.000 1.445 587 F CB -0.855 38.104 39.000 -0.068 0.000 1.081 587 F HN 0.005 nan 8.300 nan 0.000 0.558 588 I N 0.168 120.386 120.570 -0.587 0.000 2.394 588 I HA -0.225 3.849 4.170 -0.160 0.000 0.251 588 I C 2.424 178.277 176.117 -0.441 0.000 1.136 588 I CA 1.020 61.991 61.300 -0.549 0.000 1.425 588 I CB -0.656 36.737 38.000 -1.012 0.000 1.079 588 I HN 0.161 nan 8.210 nan 0.000 0.425 589 S N 0.785 116.241 115.700 -0.407 0.000 2.368 589 S HA -0.260 4.114 4.470 -0.160 0.000 0.226 589 S C 1.833 176.351 174.600 -0.136 0.000 1.044 589 S CA 1.753 59.797 58.200 -0.260 0.000 1.062 589 S CB -0.310 62.762 63.200 -0.214 0.000 0.931 589 S HN 0.459 nan 8.310 nan 0.000 0.440 590 E N 0.738 120.887 120.200 -0.085 0.000 2.338 590 E HA 0.081 4.335 4.350 -0.160 0.000 0.197 590 E C 0.248 176.828 176.600 -0.034 0.000 1.007 590 E CA 0.117 56.495 56.400 -0.037 0.000 0.849 590 E CB -0.268 29.428 29.700 -0.006 0.000 0.774 590 E HN 0.445 nan 8.360 nan 0.000 0.506 591 L N 1.114 122.307 121.223 -0.050 0.000 2.473 591 L HA 0.039 4.283 4.340 -0.160 0.000 0.268 591 L C 1.796 178.644 176.870 -0.037 0.000 1.215 591 L CA -0.345 54.471 54.840 -0.040 0.000 0.823 591 L CB 0.456 42.485 42.059 -0.051 0.000 1.099 591 L HN 0.015 nan 8.230 nan 0.000 0.483 592 R N 1.139 121.626 120.500 -0.022 0.000 2.080 592 R HA -0.119 4.126 4.340 -0.160 0.000 0.236 592 R C 0.792 177.087 176.300 -0.008 0.000 1.137 592 R CA 1.451 57.543 56.100 -0.013 0.000 0.943 592 R CB -0.169 30.127 30.300 -0.008 0.000 0.846 592 R HN 0.610 nan 8.270 nan 0.000 0.431 593 E N -0.074 120.122 120.200 -0.007 0.000 2.496 593 E HA 0.156 4.410 4.350 -0.160 0.000 0.200 593 E C 0.900 177.504 176.600 0.007 0.000 1.016 593 E CA 0.259 56.663 56.400 0.007 0.000 0.962 593 E CB 0.686 30.395 29.700 0.016 0.000 1.071 593 E HN 0.423 nan 8.360 nan 0.000 0.457 594 G N 1.686 110.465 108.800 -0.035 0.000 2.646 594 G HA2 -0.419 3.446 3.960 -0.160 0.000 0.324 594 G HA3 -0.419 3.446 3.960 -0.160 0.000 0.324 594 G C 0.829 175.632 174.900 -0.162 0.000 1.195 594 G CA 0.871 45.909 45.100 -0.103 0.000 0.976 594 G HN 0.399 nan 8.290 nan 0.000 0.546 595 Y N 1.466 121.760 120.300 -0.009 0.000 2.395 595 Y HA 0.119 4.572 4.550 -0.161 0.000 0.293 595 Y C 2.778 178.684 175.900 0.010 0.000 1.123 595 Y CA 1.315 59.415 58.100 0.000 0.000 1.227 595 Y CB 0.059 38.522 38.460 0.005 0.000 1.012 595 Y HN 0.298 nan 8.280 nan 0.000 0.552 596 N N -0.220 118.565 118.700 0.142 0.000 2.449 596 N HA -0.030 4.614 4.740 -0.160 0.000 0.191 596 N C -0.221 175.318 175.510 0.049 0.000 1.161 596 N CA 0.379 53.481 53.050 0.086 0.000 0.863 596 N CB -0.256 38.272 38.487 0.068 0.000 0.980 596 N HN 0.081 nan 8.380 nan 0.000 0.458 597 T N 1.922 116.495 114.554 0.031 0.000 2.793 597 T HA 0.088 4.342 4.350 -0.160 0.000 0.289 597 T C 0.757 175.470 174.700 0.021 0.000 0.956 597 T CA -0.110 61.997 62.100 0.013 0.000 1.177 597 T CB 0.203 69.064 68.868 -0.010 0.000 0.897 597 T HN -0.005 nan 8.240 nan 0.000 0.533 598 I N 5.121 125.702 120.570 0.018 0.000 2.505 598 I HA 0.131 4.205 4.170 -0.160 0.000 0.287 598 I C 0.646 176.770 176.117 0.013 0.000 1.104 598 I CA 0.098 61.408 61.300 0.017 0.000 1.387 598 I CB 0.122 38.130 38.000 0.014 0.000 1.404 598 I HN 0.398 nan 8.210 nan 0.000 0.528 599 V N 4.281 124.204 119.914 0.016 0.000 2.850 599 V HA 0.982 5.006 4.120 -0.160 0.000 0.315 599 V C 0.408 176.507 176.094 0.008 0.000 1.064 599 V CA -0.385 61.922 62.300 0.011 0.000 0.979 599 V CB 1.293 33.125 31.823 0.015 0.000 1.039 599 V HN 0.712 nan 8.190 nan 0.000 0.452 600 G N 1.468 110.270 108.800 0.002 0.000 2.606 600 G HA2 0.435 4.299 3.960 -0.160 0.000 0.262 600 G HA3 0.435 4.299 3.960 -0.160 0.000 0.262 600 G C 0.202 175.102 174.900 0.001 0.000 1.394 600 G CA 0.045 45.146 45.100 0.001 0.000 1.044 600 G HN 0.857 nan 8.290 nan 0.000 0.553 601 E N -0.637 119.562 120.200 -0.001 0.000 2.017 601 E HA -0.118 4.136 4.350 -0.160 0.000 0.193 601 E C 1.154 177.751 176.600 -0.005 0.000 0.997 601 E CA 0.990 57.388 56.400 -0.002 0.000 0.804 601 E CB 0.056 29.754 29.700 -0.003 0.000 0.757 601 E HN 0.355 nan 8.360 nan 0.000 0.448 602 Q N 0.806 120.601 119.800 -0.008 0.000 2.835 602 Q HA 0.196 4.440 4.340 -0.160 0.000 0.235 602 Q C -0.610 175.382 176.000 -0.014 0.000 1.313 602 Q CA -0.066 55.730 55.803 -0.012 0.000 1.053 602 Q CB 0.339 29.069 28.738 -0.014 0.000 1.443 602 Q HN 0.248 nan 8.270 nan 0.000 0.576 603 G N 3.076 111.869 108.800 -0.012 0.000 2.741 603 G HA2 -0.155 3.709 3.960 -0.160 0.000 0.341 603 G HA3 -0.155 3.709 3.960 -0.160 0.000 0.341 603 G C 0.333 175.223 174.900 -0.017 0.000 0.174 603 G CA 0.359 45.451 45.100 -0.012 0.000 1.200 603 G HN 0.907 nan 8.290 nan 0.000 0.461 604 A N 2.465 125.278 122.820 -0.011 0.000 3.017 604 A HA 0.544 4.768 4.320 -0.160 0.000 0.283 604 A C 1.745 179.319 177.584 -0.016 0.000 1.892 604 A CA 1.000 53.029 52.037 -0.013 0.000 1.469 604 A CB -0.696 18.299 19.000 -0.008 0.000 0.999 604 A HN 2.415 nan 8.150 nan 0.000 0.605 605 G N 0.290 109.075 108.800 -0.025 0.000 3.709 605 G HA2 -0.046 3.818 3.960 -0.160 0.000 0.196 605 G HA3 -0.046 3.818 3.960 -0.160 0.000 0.196 605 G C -0.219 174.648 174.900 -0.056 0.000 1.177 605 G CA -0.432 44.647 45.100 -0.034 0.000 0.906 605 G HN 0.441 nan 8.290 nan 0.000 0.416 606 L N 3.108 124.300 121.223 -0.052 0.000 2.331 606 L HA 0.645 4.889 4.340 -0.160 0.000 0.278 606 L C 1.244 178.058 176.870 -0.094 0.000 1.106 606 L CA -0.329 54.463 54.840 -0.080 0.000 0.824 606 L CB 1.143 43.175 42.059 -0.045 0.000 1.142 606 L HN 0.586 nan 8.230 nan 0.000 0.443 607 S N 1.229 116.843 115.700 -0.143 0.000 2.652 607 S HA 0.520 4.894 4.470 -0.160 0.000 0.270 607 S C 1.359 175.891 174.600 -0.114 0.000 1.243 607 S CA -0.196 57.928 58.200 -0.128 0.000 0.999 607 S CB 1.253 64.359 63.200 -0.158 0.000 0.973 607 S HN 0.787 nan 8.310 nan 0.000 0.544 608 G N 1.294 110.042 108.800 -0.086 0.000 2.631 608 G HA2 -0.179 3.685 3.960 -0.160 0.000 0.219 608 G HA3 -0.179 3.685 3.960 -0.160 0.000 0.219 608 G C 1.339 176.199 174.900 -0.066 0.000 1.214 608 G CA 0.911 45.972 45.100 -0.065 0.000 0.785 608 G HN 1.156 nan 8.290 nan 0.000 0.596 609 G N -0.693 108.058 108.800 -0.082 0.000 2.484 609 G HA2 0.012 3.876 3.960 -0.160 0.000 0.218 609 G HA3 0.012 3.876 3.960 -0.160 0.000 0.218 609 G C 1.784 176.639 174.900 -0.074 0.000 1.130 609 G CA 0.931 45.993 45.100 -0.064 0.000 0.784 609 G HN 0.528 nan 8.290 nan 0.000 0.543 610 Q N -0.283 119.413 119.800 -0.174 0.000 2.062 610 Q HA 0.057 4.301 4.340 -0.160 0.000 0.196 610 Q C 2.739 178.727 176.000 -0.020 0.000 0.967 610 Q CA 0.448 56.093 55.803 -0.264 0.000 0.832 610 Q CB -0.076 28.293 28.738 -0.616 0.000 0.899 610 Q HN 0.343 nan 8.270 nan 0.000 0.442 611 R N 0.753 121.229 120.500 -0.039 0.000 2.115 611 R HA -0.260 3.985 4.340 -0.160 0.000 0.239 611 R C 2.369 178.682 176.300 0.023 0.000 1.133 611 R CA 2.097 58.199 56.100 0.004 0.000 0.935 611 R CB -0.283 30.006 30.300 -0.017 0.000 0.853 611 R HN 0.277 nan 8.270 nan 0.000 0.433 612 Q N 0.250 120.051 119.800 0.002 0.000 2.112 612 Q HA -0.238 4.007 4.340 -0.160 0.000 0.206 612 Q C 2.039 178.046 176.000 0.011 0.000 0.987 612 Q CA 1.888 57.687 55.803 -0.007 0.000 0.858 612 Q CB 0.032 28.758 28.738 -0.021 0.000 0.905 612 Q HN 0.175 nan 8.270 nan 0.000 0.420 613 R N -0.311 120.230 120.500 0.069 0.000 2.115 613 R HA -0.070 4.174 4.340 -0.160 0.000 0.230 613 R C 2.121 178.483 176.300 0.104 0.000 1.111 613 R CA 1.088 57.253 56.100 0.108 0.000 0.976 613 R CB -0.095 30.336 30.300 0.219 0.000 0.870 613 R HN 0.342 nan 8.270 nan 0.000 0.445 614 I N 0.220 120.864 120.570 0.123 0.000 2.252 614 I HA -0.189 3.886 4.170 -0.160 0.000 0.245 614 I C 2.284 178.432 176.117 0.052 0.000 1.102 614 I CA 1.425 62.786 61.300 0.101 0.000 1.385 614 I CB -1.341 36.724 38.000 0.108 0.000 1.064 614 I HN 0.159 nan 8.210 nan 0.000 0.414 615 A N 1.112 123.947 122.820 0.024 0.000 1.933 615 A HA -0.162 4.062 4.320 -0.160 0.000 0.218 615 A C 2.357 179.921 177.584 -0.033 0.000 1.175 615 A CA 1.370 53.403 52.037 -0.008 0.000 0.628 615 A CB -0.729 18.254 19.000 -0.027 0.000 0.814 615 A HN 0.396 nan 8.150 nan 0.000 0.444 616 I N -0.363 120.179 120.570 -0.047 0.000 2.252 616 I HA -0.239 3.835 4.170 -0.160 0.000 0.245 616 I C 2.929 179.047 176.117 0.001 0.000 1.102 616 I CA 0.947 62.212 61.300 -0.058 0.000 1.385 616 I CB -0.322 37.643 38.000 -0.058 0.000 1.064 616 I HN 0.341 nan 8.210 nan 0.000 0.414 617 A N 0.780 123.611 122.820 0.020 0.000 1.902 617 A HA -0.230 3.995 4.320 -0.160 0.000 0.217 617 A C 2.488 180.085 177.584 0.022 0.000 1.181 617 A CA 1.519 53.571 52.037 0.025 0.000 0.623 617 A CB -0.607 18.425 19.000 0.053 0.000 0.818 617 A HN 0.322 nan 8.150 nan 0.000 0.443 618 R N -0.286 120.228 120.500 0.023 0.000 2.073 618 R HA -0.109 4.135 4.340 -0.160 0.000 0.234 618 R C 2.296 178.604 176.300 0.013 0.000 1.134 618 R CA 1.518 57.630 56.100 0.020 0.000 0.952 618 R CB -0.449 29.863 30.300 0.020 0.000 0.850 618 R HN 0.431 nan 8.270 nan 0.000 0.433 619 A N 1.044 123.868 122.820 0.008 0.000 1.972 619 A HA -0.091 4.133 4.320 -0.160 0.000 0.219 619 A C 2.241 179.841 177.584 0.026 0.000 1.169 619 A CA 1.008 53.054 52.037 0.014 0.000 0.635 619 A CB -0.364 18.642 19.000 0.008 0.000 0.810 619 A HN 0.334 nan 8.150 nan 0.000 0.446 620 L N -0.966 120.273 121.223 0.027 0.000 2.109 620 L HA -0.096 4.148 4.340 -0.160 0.000 0.207 620 L C 2.462 179.341 176.870 0.015 0.000 1.086 620 L CA 0.640 55.493 54.840 0.022 0.000 0.760 620 L CB -0.508 41.552 42.059 0.003 0.000 0.910 620 L HN 0.215 nan 8.230 nan 0.000 0.437 621 V N 0.504 120.426 119.914 0.013 0.000 2.392 621 V HA -0.329 3.695 4.120 -0.160 0.000 0.249 621 V C 2.102 178.202 176.094 0.010 0.000 1.059 621 V CA 2.114 64.422 62.300 0.014 0.000 1.051 621 V CB -0.738 31.092 31.823 0.011 0.000 0.658 621 V HN 0.496 nan 8.190 nan 0.000 0.455 622 N N 0.178 118.881 118.700 0.006 0.000 2.096 622 N HA -0.234 4.410 4.740 -0.160 0.000 0.195 622 N C 0.920 176.425 175.510 -0.008 0.000 1.017 622 N CA 1.514 54.562 53.050 -0.004 0.000 0.870 622 N CB -0.264 38.219 38.487 -0.006 0.000 1.024 622 N HN 0.573 nan 8.380 nan 0.000 0.434 623 N N -0.347 118.352 118.700 -0.001 0.000 2.726 623 N HA -0.117 4.527 4.740 -0.160 0.000 0.253 623 N C -2.666 172.832 175.510 -0.021 0.000 1.059 623 N CA -0.051 52.997 53.050 -0.003 0.000 0.701 623 N CB -0.256 38.232 38.487 0.001 0.000 0.899 623 N HN 0.289 nan 8.380 nan 0.000 0.548 624 P HA 0.195 nan 4.420 nan 0.000 0.281 624 P C 0.628 177.897 177.300 -0.051 0.000 1.249 624 P CA -0.433 62.636 63.100 -0.052 0.000 0.810 624 P CB 0.911 32.581 31.700 -0.050 0.000 1.008 625 K N 0.670 121.024 120.400 -0.077 0.000 2.148 625 K HA 0.072 4.297 4.320 -0.160 0.000 0.204 625 K C 0.797 177.367 176.600 -0.050 0.000 1.050 625 K CA 1.053 57.303 56.287 -0.061 0.000 0.942 625 K CB -0.195 32.259 32.500 -0.077 0.000 0.724 625 K HN 0.522 nan 8.250 nan 0.000 0.446 626 I N 1.142 121.675 120.570 -0.062 0.000 2.465 626 I HA 0.207 4.282 4.170 -0.160 0.000 0.291 626 I C -0.975 175.132 176.117 -0.017 0.000 1.014 626 I CA -1.063 60.214 61.300 -0.038 0.000 1.093 626 I CB 1.945 39.914 38.000 -0.051 0.000 1.267 626 I HN -0.227 nan 8.210 nan 0.000 0.431 627 L N 7.849 129.081 121.223 0.015 0.000 2.342 627 L HA 0.574 4.818 4.340 -0.160 0.000 0.276 627 L C -0.864 176.068 176.870 0.104 0.000 0.997 627 L CA -0.139 54.739 54.840 0.062 0.000 0.838 627 L CB 1.167 43.274 42.059 0.080 0.000 1.224 627 L HN 0.414 nan 8.230 nan 0.000 0.416 628 I N 5.251 125.885 120.570 0.107 0.000 2.297 628 I HA 0.197 4.271 4.170 -0.160 0.000 0.291 628 I C -0.760 175.470 176.117 0.188 0.000 1.033 628 I CA -0.170 61.206 61.300 0.126 0.000 1.253 628 I CB 0.684 38.726 38.000 0.070 0.000 1.396 628 I HN 0.513 nan 8.210 nan 0.000 0.476 629 F N 5.442 125.397 119.950 0.009 0.000 2.359 629 F HA 0.199 4.619 4.527 -0.179 0.000 0.355 629 F C 0.551 176.358 175.800 0.012 0.000 1.132 629 F CA -0.750 57.256 58.000 0.011 0.000 1.246 629 F CB 0.172 39.177 39.000 0.009 0.000 1.569 629 F HN 0.370 nan 8.300 nan 0.000 0.561 630 D N 4.242 124.652 120.400 0.017 0.000 2.508 630 D HA 0.084 4.629 4.640 -0.160 0.000 0.224 630 D C 0.137 176.425 176.300 -0.020 0.000 1.171 630 D CA 0.489 54.499 54.000 0.017 0.000 1.006 630 D CB -0.045 40.768 40.800 0.022 0.000 1.073 630 D HN 0.614 nan 8.370 nan 0.000 0.513 631 Q N 1.159 120.965 119.800 0.009 0.000 2.463 631 Q HA -0.250 3.994 4.340 -0.160 0.000 0.299 631 Q C 0.458 176.440 176.000 -0.029 0.000 1.353 631 Q CA 0.638 56.446 55.803 0.008 0.000 0.828 631 Q CB -1.436 27.300 28.738 -0.003 0.000 1.157 631 Q HN 0.542 nan 8.270 nan 0.000 0.436 632 A N -0.133 122.620 122.820 -0.113 0.000 2.252 632 A HA 0.050 4.274 4.320 -0.160 0.000 0.207 632 A C 1.625 179.145 177.584 -0.106 0.000 1.194 632 A CA 1.148 53.035 52.037 -0.250 0.000 0.809 632 A CB -0.005 18.536 19.000 -0.765 0.000 0.814 632 A HN 0.562 nan 8.150 nan 0.000 0.482 633 T N -3.568 110.995 114.554 0.015 0.000 3.132 633 T HA 0.104 4.358 4.350 -0.160 0.000 0.274 633 T C 1.506 176.241 174.700 0.058 0.000 1.011 633 T CA 0.658 62.796 62.100 0.064 0.000 0.899 633 T CB -0.341 68.608 68.868 0.135 0.000 1.089 633 T HN 0.479 nan 8.240 nan 0.000 0.543 634 S N 1.632 117.356 115.700 0.039 0.000 2.419 634 S HA 0.094 4.468 4.470 -0.160 0.000 0.233 634 S C 1.935 176.545 174.600 0.017 0.000 1.016 634 S CA 0.597 58.824 58.200 0.044 0.000 0.974 634 S CB -0.532 62.694 63.200 0.043 0.000 0.786 634 S HN 0.704 nan 8.310 nan 0.000 0.492 635 A N 0.053 122.873 122.820 0.001 0.000 2.465 635 A HA 0.621 4.845 4.320 -0.160 0.000 0.255 635 A C 0.053 177.620 177.584 -0.029 0.000 1.274 635 A CA -0.410 51.615 52.037 -0.020 0.000 0.920 635 A CB -0.026 18.959 19.000 -0.024 0.000 1.033 635 A HN 0.393 nan 8.150 nan 0.000 0.516 636 L N 1.504 122.720 121.223 -0.012 0.000 2.331 636 L HA 0.331 4.575 4.340 -0.160 0.000 0.275 636 L C 0.160 177.004 176.870 -0.043 0.000 1.022 636 L CA -1.040 53.796 54.840 -0.007 0.000 0.812 636 L CB 1.270 43.355 42.059 0.043 0.000 1.257 636 L HN 0.419 nan 8.230 nan 0.000 0.435 637 D N 0.446 120.814 120.400 -0.053 0.000 2.362 637 D HA -0.112 4.432 4.640 -0.160 0.000 0.238 637 D C 0.579 176.884 176.300 0.008 0.000 1.212 637 D CA -0.131 53.805 54.000 -0.106 0.000 0.902 637 D CB 0.686 41.451 40.800 -0.058 0.000 1.180 637 D HN 0.368 nan 8.370 nan 0.000 0.445 638 Y N -0.337 119.984 120.300 0.036 0.000 2.315 638 Y HA -0.158 4.289 4.550 -0.172 0.000 0.288 638 Y C 2.523 178.472 175.900 0.082 0.000 1.154 638 Y CA 1.004 59.136 58.100 0.053 0.000 1.229 638 Y CB -0.565 37.911 38.460 0.028 0.000 0.980 638 Y HN 0.582 nan 8.280 nan 0.000 0.540 639 E N -0.404 119.917 120.200 0.203 0.000 2.046 639 E HA -0.139 4.115 4.350 -0.160 0.000 0.190 639 E C 2.242 178.949 176.600 0.178 0.000 0.982 639 E CA 1.169 57.667 56.400 0.164 0.000 0.800 639 E CB 0.042 29.801 29.700 0.098 0.000 0.756 639 E HN 0.331 nan 8.360 nan 0.000 0.449 640 S N 0.884 116.667 115.700 0.138 0.000 2.374 640 S HA -0.237 4.137 4.470 -0.160 0.000 0.227 640 S C 1.839 176.528 174.600 0.149 0.000 1.037 640 S CA 1.629 59.908 58.200 0.132 0.000 1.024 640 S CB -0.308 62.953 63.200 0.102 0.000 0.861 640 S HN 0.383 nan 8.310 nan 0.000 0.456 641 E N 0.404 120.705 120.200 0.169 0.000 2.051 641 E HA -0.264 3.990 4.350 -0.160 0.000 0.192 641 E C 1.972 178.677 176.600 0.176 0.000 0.991 641 E CA 1.324 57.832 56.400 0.181 0.000 0.799 641 E CB -0.234 29.598 29.700 0.220 0.000 0.748 641 E HN 0.670 nan 8.360 nan 0.000 0.449 642 H N -0.416 118.721 119.070 0.112 0.000 2.422 642 H HA -0.094 4.365 4.556 -0.162 0.000 0.298 642 H C 1.900 177.270 175.328 0.071 0.000 1.098 642 H CA 1.776 57.872 56.048 0.079 0.000 1.315 642 H CB 0.045 29.849 29.762 0.071 0.000 1.382 642 H HN 0.056 nan 8.280 nan 0.000 0.523 643 V N 0.089 120.099 119.914 0.159 0.000 2.358 643 V HA -0.213 3.811 4.120 -0.160 0.000 0.246 643 V C 2.433 178.559 176.094 0.053 0.000 1.047 643 V CA 1.887 64.248 62.300 0.102 0.000 1.035 643 V CB -0.392 31.505 31.823 0.124 0.000 0.658 643 V HN 0.443 nan 8.190 nan 0.000 0.452 644 I N -0.882 119.734 120.570 0.076 0.000 2.252 644 I HA -0.228 3.846 4.170 -0.160 0.000 0.245 644 I C 2.462 178.604 176.117 0.041 0.000 1.102 644 I CA 1.205 62.556 61.300 0.085 0.000 1.385 644 I CB -0.255 37.835 38.000 0.150 0.000 1.064 644 I HN 0.232 nan 8.210 nan 0.000 0.414 645 M N -0.089 119.510 119.600 -0.002 0.000 2.202 645 M HA -0.193 4.191 4.480 -0.160 0.000 0.262 645 M C 2.245 178.487 176.300 -0.096 0.000 1.063 645 M CA 1.634 56.895 55.300 -0.065 0.000 1.097 645 M CB -1.322 31.217 32.600 -0.102 0.000 1.382 645 M HN 0.173 nan 8.290 nan 0.000 0.413 646 R N -0.234 120.190 120.500 -0.126 0.000 2.189 646 R HA -0.045 4.199 4.340 -0.160 0.000 0.218 646 R C 1.250 177.589 176.300 0.065 0.000 1.074 646 R CA 0.667 56.710 56.100 -0.095 0.000 0.991 646 R CB -0.106 30.130 30.300 -0.107 0.000 0.883 646 R HN 0.399 nan 8.270 nan 0.000 0.457 647 N N -0.100 118.653 118.700 0.088 0.000 2.353 647 N HA -0.027 4.617 4.740 -0.160 0.000 0.185 647 N C 1.201 176.762 175.510 0.086 0.000 1.098 647 N CA 0.358 53.483 53.050 0.126 0.000 0.872 647 N CB 0.244 38.748 38.487 0.028 0.000 0.970 647 N HN 0.051 nan 8.380 nan 0.000 0.467 648 M N 1.235 120.880 119.600 0.074 0.000 2.149 648 M HA -0.156 4.228 4.480 -0.160 0.000 0.261 648 M C 2.068 178.367 176.300 -0.002 0.000 1.064 648 M CA 1.440 56.722 55.300 -0.029 0.000 1.102 648 M CB -0.492 32.057 32.600 -0.083 0.000 1.369 648 M HN 0.312 nan 8.290 nan 0.000 0.408 649 H N -0.980 118.045 119.070 -0.074 0.000 2.352 649 H HA -0.121 4.338 4.556 -0.162 0.000 0.299 649 H C 1.672 176.979 175.328 -0.034 0.000 1.097 649 H CA 1.888 57.905 56.048 -0.052 0.000 1.311 649 H CB -0.848 28.891 29.762 -0.038 0.000 1.377 649 H HN 0.395 nan 8.280 nan 0.000 0.504 650 K N 0.324 120.274 120.400 -0.750 0.000 2.062 650 K HA 0.057 4.281 4.320 -0.160 0.000 0.205 650 K C 2.641 179.120 176.600 -0.203 0.000 1.051 650 K CA 1.061 57.066 56.287 -0.471 0.000 0.941 650 K CB 0.119 32.351 32.500 -0.448 0.000 0.719 650 K HN 0.211 nan 8.250 nan 0.000 0.440 651 I N 0.828 121.297 120.570 -0.167 0.000 2.208 651 I HA -0.380 3.695 4.170 -0.160 0.000 0.245 651 I C 2.259 178.321 176.117 -0.092 0.000 1.097 651 I CA 1.140 62.376 61.300 -0.107 0.000 1.363 651 I CB -0.279 37.661 38.000 -0.101 0.000 1.051 651 I HN 0.252 nan 8.210 nan 0.000 0.413 652 C N -0.108 119.130 119.300 -0.104 0.000 2.485 652 C HA -0.037 4.327 4.460 -0.160 0.000 0.278 652 C C 1.529 176.487 174.990 -0.054 0.000 1.356 652 C CA -0.627 58.342 59.018 -0.081 0.000 1.747 652 C CB -0.852 26.838 27.740 -0.085 0.000 2.001 652 C HN 0.354 nan 8.230 nan 0.000 0.501 653 K N 1.525 121.890 120.400 -0.057 0.000 2.397 653 K HA 0.018 4.243 4.320 -0.160 0.000 0.263 653 K C 0.970 177.555 176.600 -0.025 0.000 1.143 653 K CA 1.142 57.406 56.287 -0.038 0.000 1.207 653 K CB -0.613 31.857 32.500 -0.051 0.000 0.804 653 K HN 0.699 nan 8.250 nan 0.000 0.494 654 G N 3.438 112.228 108.800 -0.017 0.000 2.221 654 G HA2 -0.332 3.532 3.960 -0.160 0.000 0.265 654 G HA3 -0.332 3.532 3.960 -0.160 0.000 0.265 654 G C -0.239 174.653 174.900 -0.013 0.000 1.041 654 G CA 0.899 45.992 45.100 -0.012 0.000 0.807 654 G HN 0.935 nan 8.290 nan 0.000 0.502 655 R N -2.038 118.452 120.500 -0.018 0.000 2.734 655 R HA 0.691 4.935 4.340 -0.160 0.000 0.271 655 R C -0.879 175.408 176.300 -0.020 0.000 1.021 655 R CA -0.605 55.483 56.100 -0.019 0.000 0.893 655 R CB 0.578 30.866 30.300 -0.020 0.000 1.244 655 R HN 0.041 nan 8.270 nan 0.000 0.464 656 T N 1.691 116.235 114.554 -0.017 0.000 2.743 656 T HA 0.386 4.640 4.350 -0.160 0.000 0.293 656 T C -0.651 174.041 174.700 -0.013 0.000 0.945 656 T CA -0.407 61.686 62.100 -0.012 0.000 1.030 656 T CB 1.087 69.953 68.868 -0.004 0.000 0.912 656 T HN 0.298 nan 8.240 nan 0.000 0.483 657 V N 5.535 125.436 119.914 -0.022 0.000 2.407 657 V HA 0.442 4.466 4.120 -0.160 0.000 0.291 657 V C -0.154 175.931 176.094 -0.014 0.000 1.018 657 V CA -0.808 61.474 62.300 -0.031 0.000 0.842 657 V CB 1.339 33.103 31.823 -0.098 0.000 0.996 657 V HN 0.805 nan 8.190 nan 0.000 0.426 658 I N 6.023 126.609 120.570 0.026 0.000 2.336 658 I HA 0.472 4.546 4.170 -0.160 0.000 0.292 658 I C -0.425 175.740 176.117 0.080 0.000 0.991 658 I CA -0.207 61.120 61.300 0.045 0.000 1.227 658 I CB 1.392 39.429 38.000 0.061 0.000 1.366 658 I HN 0.437 nan 8.210 nan 0.000 0.466 659 I N 7.505 128.111 120.570 0.061 0.000 2.382 659 I HA 0.378 4.452 4.170 -0.160 0.000 0.285 659 I C -0.236 175.936 176.117 0.092 0.000 1.007 659 I CA -0.436 60.929 61.300 0.110 0.000 1.142 659 I CB 1.085 39.110 38.000 0.042 0.000 1.289 659 I HN 0.376 nan 8.210 nan 0.000 0.453 660 I N 5.918 126.547 120.570 0.098 0.000 2.371 660 I HA 0.594 4.668 4.170 -0.160 0.000 0.290 660 I C 0.345 176.470 176.117 0.014 0.000 1.028 660 I CA -0.165 61.153 61.300 0.029 0.000 1.345 660 I CB 1.199 39.199 38.000 -0.001 0.000 1.407 660 I HN 0.610 nan 8.210 nan 0.000 0.501 661 A N 5.093 127.901 122.820 -0.021 0.000 2.427 661 A HA 0.550 4.774 4.320 -0.160 0.000 0.298 661 A C -0.308 177.255 177.584 -0.035 0.000 1.036 661 A CA -0.550 51.494 52.037 0.012 0.000 0.701 661 A CB 0.961 20.023 19.000 0.104 0.000 1.250 661 A HN 0.746 nan 8.150 nan 0.000 0.412 662 H N 1.234 120.359 119.070 0.092 0.000 2.639 662 H HA 0.167 4.765 4.556 0.070 0.000 0.267 662 H C 0.167 175.537 175.328 0.069 0.000 0.958 662 H CA 0.564 56.655 56.048 0.072 0.000 1.221 662 H CB 0.497 30.291 29.762 0.053 0.000 1.446 662 H HN 0.571 nan 8.280 nan 0.000 0.512 663 R N 1.825 122.446 120.500 0.200 0.000 2.419 663 R HA 0.057 4.302 4.340 -0.160 0.000 0.305 663 R C 0.494 176.888 176.300 0.157 0.000 1.242 663 R CA -0.345 55.850 56.100 0.158 0.000 1.105 663 R CB 0.573 30.973 30.300 0.166 0.000 1.116 663 R HN -0.022 nan 8.270 nan 0.000 0.523 664 L N 1.618 122.942 121.223 0.168 0.000 2.351 664 L HA -0.209 4.035 4.340 -0.160 0.000 0.220 664 L C 2.349 179.355 176.870 0.227 0.000 1.127 664 L CA 1.699 56.689 54.840 0.249 0.000 0.786 664 L CB -0.793 41.472 42.059 0.343 0.000 0.914 664 L HN 0.543 nan 8.230 nan 0.000 0.443 665 S N -2.237 113.559 115.700 0.160 0.000 2.481 665 S HA -0.123 4.251 4.470 -0.160 0.000 0.231 665 S C 1.901 176.531 174.600 0.049 0.000 0.996 665 S CA 0.937 59.185 58.200 0.080 0.000 0.942 665 S CB -0.829 62.401 63.200 0.050 0.000 0.768 665 S HN 0.585 nan 8.310 nan 0.000 0.520 666 T N 0.508 115.114 114.554 0.087 0.000 3.007 666 T HA 0.014 4.268 4.350 -0.160 0.000 0.270 666 T C 1.582 176.305 174.700 0.038 0.000 1.107 666 T CA 0.972 63.118 62.100 0.077 0.000 1.118 666 T CB -0.627 68.320 68.868 0.132 0.000 0.889 666 T HN 0.662 nan 8.240 nan 0.000 0.506 667 V N -2.644 117.301 119.914 0.051 0.000 3.528 667 V HA 0.379 4.403 4.120 -0.160 0.000 0.294 667 V C 2.062 178.144 176.094 -0.021 0.000 1.404 667 V CA -0.588 61.733 62.300 0.035 0.000 1.065 667 V CB -0.293 31.590 31.823 0.099 0.000 0.904 667 V HN 0.176 nan 8.190 nan 0.000 0.435 668 K N 1.962 122.294 120.400 -0.112 0.000 2.097 668 K HA -0.255 3.969 4.320 -0.160 0.000 0.214 668 K C 1.203 177.724 176.600 -0.133 0.000 1.052 668 K CA 2.604 58.716 56.287 -0.291 0.000 0.932 668 K CB -0.330 31.969 32.500 -0.334 0.000 0.716 668 K HN 0.628 nan 8.250 nan 0.000 0.455 669 N N -0.201 118.446 118.700 -0.089 0.000 2.268 669 N HA 0.123 4.768 4.740 -0.160 0.000 0.204 669 N C -0.577 174.904 175.510 -0.049 0.000 1.124 669 N CA -0.330 52.683 53.050 -0.062 0.000 0.838 669 N CB 0.793 39.242 38.487 -0.064 0.000 0.994 669 N HN 0.161 nan 8.380 nan 0.000 0.489 670 A N 0.361 123.154 122.820 -0.045 0.000 2.445 670 A HA 0.065 4.289 4.320 -0.160 0.000 0.242 670 A C 0.774 178.338 177.584 -0.034 0.000 1.075 670 A CA -0.222 51.791 52.037 -0.041 0.000 0.777 670 A CB 0.398 19.379 19.000 -0.032 0.000 1.013 670 A HN 0.160 nan 8.150 nan 0.000 0.493 671 D N 0.150 120.531 120.400 -0.032 0.000 2.117 671 D HA -0.060 4.485 4.640 -0.160 0.000 0.197 671 D C 0.746 177.028 176.300 -0.031 0.000 0.987 671 D CA 1.469 55.453 54.000 -0.027 0.000 0.829 671 D CB 0.166 40.953 40.800 -0.022 0.000 0.961 671 D HN 0.523 nan 8.370 nan 0.000 0.460 672 R N 0.045 120.525 120.500 -0.033 0.000 2.522 672 R HA 0.417 4.661 4.340 -0.160 0.000 0.283 672 R C -1.334 174.939 176.300 -0.045 0.000 1.074 672 R CA -0.485 55.590 56.100 -0.041 0.000 0.925 672 R CB 1.415 31.697 30.300 -0.029 0.000 1.205 672 R HN -0.111 nan 8.270 nan 0.000 0.436 673 I N 5.160 125.684 120.570 -0.076 0.000 2.336 673 I HA 0.338 4.413 4.170 -0.160 0.000 0.292 673 I C 0.165 176.243 176.117 -0.066 0.000 0.991 673 I CA -0.705 60.549 61.300 -0.077 0.000 1.227 673 I CB 1.464 39.364 38.000 -0.167 0.000 1.366 673 I HN 0.348 nan 8.210 nan 0.000 0.466 674 I N 6.894 127.450 120.570 -0.023 0.000 2.377 674 I HA 0.348 4.422 4.170 -0.160 0.000 0.293 674 I C -0.298 175.832 176.117 0.022 0.000 0.987 674 I CA -0.610 60.681 61.300 -0.014 0.000 1.185 674 I CB 1.987 39.973 38.000 -0.022 0.000 1.341 674 I HN 0.170 nan 8.210 nan 0.000 0.455 675 V N 7.125 127.059 119.914 0.033 0.000 2.357 675 V HA 0.434 4.458 4.120 -0.160 0.000 0.284 675 V C 0.238 176.369 176.094 0.061 0.000 1.018 675 V CA -0.590 61.760 62.300 0.083 0.000 0.841 675 V CB 1.649 33.547 31.823 0.125 0.000 0.991 675 V HN 0.613 nan 8.190 nan 0.000 0.437 676 M N 4.044 123.685 119.600 0.068 0.000 2.300 676 M HA 0.624 5.008 4.480 -0.160 0.000 0.348 676 M C -0.515 175.825 176.300 0.067 0.000 1.151 676 M CA -0.386 54.945 55.300 0.050 0.000 1.046 676 M CB 1.784 34.406 32.600 0.037 0.000 1.647 676 M HN 0.702 nan 8.290 nan 0.000 0.451 677 E N 2.121 122.352 120.200 0.051 0.000 2.278 677 E HA 0.295 4.550 4.350 -0.160 0.000 0.272 677 E C -1.121 175.504 176.600 0.041 0.000 0.890 677 E CA -0.501 55.930 56.400 0.052 0.000 0.770 677 E CB 1.162 30.890 29.700 0.046 0.000 1.212 677 E HN 0.513 nan 8.360 nan 0.000 0.415 678 K N 3.445 123.872 120.400 0.044 0.000 3.078 678 K HA -0.266 3.958 4.320 -0.160 0.000 0.261 678 K C 0.720 177.344 176.600 0.039 0.000 0.947 678 K CA 1.036 57.347 56.287 0.040 0.000 0.702 678 K CB -1.640 30.878 32.500 0.030 0.000 1.318 678 K HN 1.028 nan 8.250 nan 0.000 0.473 679 G N -0.747 108.079 108.800 0.043 0.000 2.176 679 G HA2 -0.336 3.528 3.960 -0.160 0.000 0.253 679 G HA3 -0.336 3.528 3.960 -0.160 0.000 0.253 679 G C -0.140 174.772 174.900 0.020 0.000 0.979 679 G CA 0.621 45.745 45.100 0.040 0.000 0.641 679 G HN 0.339 nan 8.290 nan 0.000 0.530 680 K N -0.229 120.181 120.400 0.017 0.000 2.316 680 K HA 0.667 4.891 4.320 -0.160 0.000 0.251 680 K C 0.072 176.673 176.600 0.002 0.000 0.934 680 K CA -1.009 55.282 56.287 0.007 0.000 0.802 680 K CB 1.920 34.427 32.500 0.012 0.000 1.171 680 K HN 0.144 nan 8.250 nan 0.000 0.426 681 I N 3.208 123.771 120.570 -0.012 0.000 2.421 681 I HA -0.040 4.035 4.170 -0.160 0.000 0.291 681 I C 0.855 176.973 176.117 0.001 0.000 1.089 681 I CA -0.011 61.282 61.300 -0.012 0.000 1.354 681 I CB 0.735 38.717 38.000 -0.031 0.000 1.413 681 I HN 0.478 nan 8.210 nan 0.000 0.513 682 V N 5.663 125.584 119.914 0.013 0.000 3.085 682 V HA 0.151 4.175 4.120 -0.160 0.000 0.245 682 V C 0.587 176.692 176.094 0.017 0.000 1.114 682 V CA 1.077 63.388 62.300 0.018 0.000 1.108 682 V CB 0.133 31.974 31.823 0.029 0.000 0.798 682 V HN 0.727 nan 8.190 nan 0.000 0.471 683 E N -0.548 119.663 120.200 0.019 0.000 2.390 683 E HA 0.603 4.857 4.350 -0.160 0.000 0.277 683 E C -1.247 175.346 176.600 -0.011 0.000 0.939 683 E CA -0.576 55.829 56.400 0.009 0.000 0.769 683 E CB 2.312 32.029 29.700 0.029 0.000 1.251 683 E HN 0.420 nan 8.360 nan 0.000 0.450 684 Q N 0.423 120.203 119.800 -0.033 0.000 2.435 684 Q HA 0.825 5.069 4.340 -0.160 0.000 0.282 684 Q C -0.640 175.315 176.000 -0.076 0.000 1.020 684 Q CA -1.073 54.698 55.803 -0.054 0.000 0.820 684 Q CB 2.548 31.265 28.738 -0.036 0.000 1.436 684 Q HN 0.691 nan 8.270 nan 0.000 0.395 685 G N 1.038 109.778 108.800 -0.101 0.000 2.352 685 G HA2 0.142 4.007 3.960 -0.160 0.000 0.302 685 G HA3 0.142 4.007 3.960 -0.160 0.000 0.302 685 G C -1.683 173.134 174.900 -0.139 0.000 1.370 685 G CA -1.141 43.895 45.100 -0.108 0.000 0.918 685 G HN 0.516 nan 8.290 nan 0.000 0.610 686 K N -0.573 119.760 120.400 -0.111 0.000 2.258 686 K HA 0.247 4.471 4.320 -0.160 0.000 0.264 686 K C 1.340 177.852 176.600 -0.147 0.000 1.007 686 K CA -0.068 56.161 56.287 -0.095 0.000 0.941 686 K CB 1.015 33.484 32.500 -0.051 0.000 0.966 686 K HN 0.745 nan 8.250 nan 0.000 0.480 687 H N 2.732 121.668 119.070 -0.223 0.000 2.272 687 H HA -0.238 4.221 4.556 -0.162 0.000 0.289 687 H C 1.356 176.581 175.328 -0.172 0.000 1.100 687 H CA 2.216 58.116 56.048 -0.247 0.000 1.209 687 H CB 0.331 30.022 29.762 -0.120 0.000 1.348 687 H HN 0.423 nan 8.280 nan 0.000 0.481 688 K N 0.382 120.702 120.400 -0.133 0.000 2.063 688 K HA -0.164 4.060 4.320 -0.160 0.000 0.208 688 K C 2.285 178.790 176.600 -0.158 0.000 1.048 688 K CA 1.883 58.078 56.287 -0.153 0.000 0.928 688 K CB -0.270 32.209 32.500 -0.035 0.000 0.713 688 K HN 0.646 nan 8.250 nan 0.000 0.442 689 E N 0.587 120.707 120.200 -0.132 0.000 2.072 689 E HA -0.091 4.163 4.350 -0.160 0.000 0.191 689 E C 2.215 178.743 176.600 -0.121 0.000 0.985 689 E CA 0.675 57.011 56.400 -0.106 0.000 0.801 689 E CB -0.090 29.557 29.700 -0.087 0.000 0.750 689 E HN 0.175 nan 8.360 nan 0.000 0.452 690 L N 0.418 121.526 121.223 -0.192 0.000 2.141 690 L HA -0.154 4.090 4.340 -0.160 0.000 0.209 690 L C 2.346 179.184 176.870 -0.053 0.000 1.094 690 L CA 0.310 55.047 54.840 -0.171 0.000 0.763 690 L CB -0.123 41.668 42.059 -0.446 0.000 0.908 690 L HN 0.160 nan 8.230 nan 0.000 0.437 691 L N -0.378 120.761 121.223 -0.140 0.000 2.156 691 L HA -0.107 4.137 4.340 -0.160 0.000 0.208 691 L C 2.618 179.452 176.870 -0.061 0.000 1.095 691 L CA 1.733 56.506 54.840 -0.111 0.000 0.770 691 L CB -0.411 41.431 42.059 -0.362 0.000 0.914 691 L HN 0.300 nan 8.230 nan 0.000 0.439 692 S N -2.201 113.458 115.700 -0.068 0.000 2.603 692 S HA 0.038 4.412 4.470 -0.160 0.000 0.220 692 S C 0.895 175.486 174.600 -0.014 0.000 0.967 692 S CA -0.163 58.016 58.200 -0.036 0.000 0.920 692 S CB -0.273 62.902 63.200 -0.041 0.000 0.773 692 S HN 0.238 nan 8.310 nan 0.000 0.529 693 E N 2.758 122.954 120.200 -0.006 0.000 1.993 693 E HA 0.368 4.623 4.350 -0.160 0.000 0.271 693 E C -2.173 174.447 176.600 0.033 0.000 1.008 693 E CA -2.981 53.425 56.400 0.010 0.000 0.814 693 E CB 1.398 31.103 29.700 0.008 0.000 1.098 693 E HN 0.154 nan 8.360 nan 0.000 0.407 694 P HA -0.038 nan 4.420 nan 0.000 0.226 694 P C 0.367 177.701 177.300 0.056 0.000 1.153 694 P CA 0.862 63.990 63.100 0.046 0.000 0.777 694 P CB 0.459 32.180 31.700 0.035 0.000 0.794 695 E N -0.574 119.652 120.200 0.042 0.000 2.474 695 E HA 0.035 4.290 4.350 -0.160 0.000 0.194 695 E C 0.505 177.131 176.600 0.045 0.000 1.041 695 E CA -0.078 56.342 56.400 0.034 0.000 0.874 695 E CB 0.071 29.781 29.700 0.016 0.000 0.914 695 E HN 0.274 nan 8.360 nan 0.000 0.498 696 S N 0.533 116.274 115.700 0.069 0.000 2.579 696 S HA 0.005 4.380 4.470 -0.160 0.000 0.275 696 S C 1.077 175.759 174.600 0.136 0.000 1.345 696 S CA -0.575 57.681 58.200 0.094 0.000 1.031 696 S CB 1.371 64.638 63.200 0.111 0.000 0.892 696 S HN 0.140 nan 8.310 nan 0.000 0.529 697 L N 2.218 123.523 121.223 0.137 0.000 2.046 697 L HA 0.006 4.250 4.340 -0.160 0.000 0.208 697 L C 2.075 179.104 176.870 0.266 0.000 1.077 697 L CA 1.784 56.731 54.840 0.180 0.000 0.747 697 L CB -1.467 40.673 42.059 0.134 0.000 0.896 697 L HN 0.910 nan 8.230 nan 0.000 0.432 698 Y N -0.449 119.924 120.300 0.122 0.000 2.128 698 Y HA -0.302 4.147 4.550 -0.169 0.000 0.284 698 Y C 2.953 178.934 175.900 0.135 0.000 1.154 698 Y CA 2.205 60.376 58.100 0.118 0.000 1.149 698 Y CB -0.533 37.964 38.460 0.061 0.000 0.976 698 Y HN 0.369 nan 8.280 nan 0.000 0.505 699 S N 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59.620 58.100 -0.264 0.000 1.228 702 Y CB -0.053 38.231 38.460 -0.293 0.000 0.985 702 Y HN 0.189 nan 8.280 nan 0.000 0.542 703 Q N -0.090 119.661 119.800 -0.083 0.000 2.167 703 Q HA -0.145 4.100 4.340 -0.160 0.000 0.202 703 Q C 2.010 177.898 176.000 -0.187 0.000 0.970 703 Q CA 1.720 57.465 55.803 -0.097 0.000 0.855 703 Q CB -0.219 28.480 28.738 -0.065 0.000 0.911 703 Q HN 0.573 nan 8.270 nan 0.000 0.438 704 L N 0.360 121.418 121.223 -0.276 0.000 2.044 704 L HA -0.105 4.139 4.340 -0.160 0.000 0.205 704 L C 1.030 177.779 176.870 -0.202 0.000 1.075 704 L CA 0.442 55.128 54.840 -0.257 0.000 0.747 704 L CB -0.642 41.216 42.059 -0.335 0.000 0.903 704 L HN 0.333 nan 8.230 nan 0.000 0.435 705 Q N 0.595 120.255 119.800 -0.234 0.000 2.304 705 Q HA -0.012 4.232 4.340 -0.160 0.000 0.301 705 Q C -0.070 175.820 176.000 -0.184 0.000 1.063 705 Q CA 0.196 55.877 55.803 -0.202 0.000 0.947 705 Q CB 0.400 28.991 28.738 -0.246 0.000 1.201 705 Q HN 0.133 nan 8.270 nan 0.000 0.389 706 S N 2.201 117.829 115.700 -0.119 0.000 3.368 706 S HA -0.137 4.237 4.470 -0.160 0.000 0.470 706 S C -1.039 173.513 174.600 -0.079 0.000 0.774 706 S CA 0.947 59.094 58.200 -0.088 0.000 1.368 706 S CB -0.815 62.330 63.200 -0.093 0.000 0.978 706 S HN 0.829 nan 8.310 nan 0.000 0.717 707 D N 0.000 120.364 120.400 -0.061 0.000 6.856 707 D HA 0.000 4.544 4.640 -0.160 0.000 0.175 707 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 707 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 707 D HN 0.000 nan 8.370 nan 0.000 0.683