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_B 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 0.000 176.309 176.300 0.015 0.000 2.045 467 D CA 0.000 54.009 54.000 0.015 0.000 0.868 467 D CB 0.000 40.803 40.800 0.004 0.000 0.688 468 I N 0.508 121.086 120.570 0.013 0.000 2.533 468 I HA 0.465 4.601 4.170 -0.057 0.000 0.290 468 I C -0.687 175.421 176.117 -0.016 0.000 1.056 468 I CA -0.312 60.977 61.300 -0.017 0.000 1.057 468 I CB 2.336 40.345 38.000 0.015 0.000 1.240 468 I HN 0.040 nan 8.210 nan 0.000 0.423 469 T N 5.682 120.170 114.554 -0.110 0.000 2.848 469 T HA 0.562 4.878 4.350 -0.057 0.000 0.285 469 T C -0.933 173.631 174.700 -0.227 0.000 0.995 469 T CA -0.358 61.703 62.100 -0.065 0.000 0.970 469 T CB 0.887 69.734 68.868 -0.035 0.000 0.976 469 T HN 0.122 nan 8.240 nan 0.000 0.441 470 F N 2.867 122.819 119.950 0.004 0.000 2.375 470 F HA 0.488 4.981 4.527 -0.057 0.000 0.361 470 F C 0.944 176.747 175.800 0.006 0.000 1.117 470 F CA -0.856 57.146 58.000 0.003 0.000 1.037 470 F CB 1.130 40.131 39.000 0.001 0.000 1.192 470 F HN 0.118 nan 8.300 nan 0.000 0.452 471 R N 3.314 123.889 120.500 0.125 0.000 2.310 471 R HA 0.252 4.558 4.340 -0.057 0.000 0.324 471 R C -0.371 175.984 176.300 0.092 0.000 0.955 471 R CA -0.719 55.434 56.100 0.088 0.000 0.830 471 R CB 0.885 31.209 30.300 0.040 0.000 1.154 471 R HN 0.632 nan 8.270 nan 0.000 0.458 472 N N 2.541 121.294 118.700 0.088 0.000 2.686 472 N HA -0.201 4.505 4.740 -0.057 0.000 0.261 472 N C -0.522 175.043 175.510 0.091 0.000 1.001 472 N CA 0.873 53.968 53.050 0.074 0.000 0.764 472 N CB -0.528 37.990 38.487 0.052 0.000 0.898 472 N HN 0.503 nan 8.380 nan 0.000 0.544 473 I N 0.647 121.291 120.570 0.124 0.000 2.379 473 I HA 0.125 4.261 4.170 -0.057 0.000 0.290 473 I C 1.166 177.355 176.117 0.121 0.000 1.063 473 I CA 0.110 61.499 61.300 0.148 0.000 1.351 473 I CB 0.685 38.825 38.000 0.234 0.000 1.410 473 I HN 0.075 nan 8.210 nan 0.000 0.505 474 R N 6.597 127.171 120.500 0.124 0.000 2.387 474 R HA 0.493 4.799 4.340 -0.057 0.000 0.314 474 R C -1.826 174.583 176.300 0.182 0.000 0.958 474 R CA -0.506 55.663 56.100 0.114 0.000 0.846 474 R CB 1.367 31.707 30.300 0.068 0.000 1.147 474 R HN 0.405 nan 8.270 nan 0.000 0.447 475 F N 4.726 124.664 119.950 -0.020 0.000 2.569 475 F HA 0.491 4.984 4.527 -0.057 0.000 0.312 475 F C -1.225 174.520 175.800 -0.091 0.000 1.109 475 F CA -0.744 57.214 58.000 -0.069 0.000 0.919 475 F CB 1.337 40.273 39.000 -0.107 0.000 1.211 475 F HN 0.569 nan 8.300 nan 0.000 0.446 476 R N 3.956 123.780 120.500 -1.127 0.000 2.725 476 R HA 0.404 4.710 4.340 -0.057 0.000 0.277 476 R C -1.052 174.503 176.300 -1.240 0.000 0.987 476 R CA -0.663 54.918 56.100 -0.866 0.000 0.901 476 R CB 1.150 31.238 30.300 -0.353 0.000 1.207 476 R HN 0.695 nan 8.270 nan 0.000 0.463 477 Y N 0.821 120.681 120.300 -0.733 0.000 2.286 477 Y HA 0.195 4.711 4.550 -0.057 0.000 0.293 477 Y C 0.518 176.287 175.900 -0.218 0.000 1.124 477 Y CA 1.143 58.937 58.100 -0.510 0.000 1.178 477 Y CB 0.522 38.820 38.460 -0.270 0.000 1.010 477 Y HN 0.270 nan 8.280 nan 0.000 0.536 478 K N -1.284 119.108 120.400 -0.013 0.000 2.400 478 K HA 0.240 4.526 4.320 -0.057 0.000 0.246 478 K C -2.141 174.444 176.600 -0.025 0.000 0.995 478 K CA -1.869 54.429 56.287 0.019 0.000 0.840 478 K CB 1.677 34.202 32.500 0.041 0.000 1.293 478 K HN -0.314 nan 8.250 nan 0.000 0.445 479 P HA -0.170 nan 4.420 nan 0.000 0.215 479 P C -0.259 177.029 177.300 -0.019 0.000 1.163 479 P CA 1.572 64.666 63.100 -0.010 0.000 0.894 479 P CB 0.205 31.910 31.700 0.008 0.000 0.791 480 D N -1.361 119.033 120.400 -0.011 0.000 2.895 480 D HA 0.117 4.723 4.640 -0.057 0.000 0.258 480 D C 0.070 176.361 176.300 -0.015 0.000 1.311 480 D CA 0.039 54.032 54.000 -0.012 0.000 0.843 480 D CB -0.366 40.432 40.800 -0.004 0.000 1.055 480 D HN 0.156 nan 8.370 nan 0.000 0.486 481 S N -0.923 114.761 115.700 -0.027 0.000 2.664 481 S HA 0.783 5.219 4.470 -0.057 0.000 0.304 481 S C -2.705 171.875 174.600 -0.032 0.000 1.099 481 S CA -1.586 56.599 58.200 -0.024 0.000 1.003 481 S CB 1.829 65.020 63.200 -0.016 0.000 1.092 481 S HN -0.213 nan 8.310 nan 0.000 0.525 482 P HA 0.197 nan 4.420 nan 0.000 0.268 482 P C -0.776 176.511 177.300 -0.021 0.000 1.204 482 P CA -0.468 62.624 63.100 -0.012 0.000 0.768 482 P CB 0.248 31.949 31.700 0.002 0.000 0.842 483 V N 5.313 125.213 119.914 -0.024 0.000 2.434 483 V HA -0.084 4.002 4.120 -0.057 0.000 0.281 483 V C 1.701 177.801 176.094 0.011 0.000 1.005 483 V CA 0.618 62.901 62.300 -0.028 0.000 1.089 483 V CB -0.393 31.423 31.823 -0.012 0.000 0.978 483 V HN 0.489 nan 8.190 nan 0.000 0.474 484 I N 5.057 125.642 120.570 0.026 0.000 2.429 484 I HA 0.115 4.251 4.170 -0.057 0.000 0.247 484 I C 0.770 176.953 176.117 0.111 0.000 1.099 484 I CA 1.254 62.619 61.300 0.108 0.000 1.422 484 I CB -0.195 37.941 38.000 0.227 0.000 1.112 484 I HN 0.389 nan 8.210 nan 0.000 0.430 485 L N 1.613 122.914 121.223 0.129 0.000 2.319 485 L HA 0.379 4.685 4.340 -0.057 0.000 0.281 485 L C -0.846 176.070 176.870 0.077 0.000 1.005 485 L CA -0.532 54.367 54.840 0.099 0.000 0.828 485 L CB 1.812 43.940 42.059 0.116 0.000 1.227 485 L HN -0.027 nan 8.230 nan 0.000 0.415 486 D N 3.861 124.289 120.400 0.047 0.000 2.344 486 D HA 0.148 4.754 4.640 -0.057 0.000 0.239 486 D C 0.277 176.596 176.300 0.032 0.000 1.064 486 D CA -0.136 53.886 54.000 0.038 0.000 0.829 486 D CB 0.855 41.671 40.800 0.027 0.000 1.129 486 D HN 0.407 nan 8.370 nan 0.000 0.506 487 N N 3.622 122.347 118.700 0.041 0.000 2.688 487 N HA -0.167 4.539 4.740 -0.057 0.000 0.258 487 N C -0.715 174.814 175.510 0.032 0.000 1.016 487 N CA 0.305 53.378 53.050 0.038 0.000 0.747 487 N CB -0.656 37.848 38.487 0.028 0.000 0.895 487 N HN 0.470 nan 8.380 nan 0.000 0.543 488 I N 1.141 121.732 120.570 0.035 0.000 2.471 488 I HA 0.109 4.245 4.170 -0.057 0.000 0.286 488 I C 0.550 176.699 176.117 0.053 0.000 1.079 488 I CA 0.198 61.500 61.300 0.004 0.000 1.398 488 I CB 0.702 38.659 38.000 -0.072 0.000 1.403 488 I HN 0.156 nan 8.210 nan 0.000 0.530 489 N N 7.012 125.733 118.700 0.034 0.000 2.531 489 N HA 0.428 5.134 4.740 -0.057 0.000 0.268 489 N C -1.341 174.209 175.510 0.068 0.000 1.023 489 N CA -0.433 52.662 53.050 0.074 0.000 0.896 489 N CB 2.637 41.155 38.487 0.051 0.000 1.233 489 N HN 0.337 nan 8.380 nan 0.000 0.512 490 L N 1.299 122.611 121.223 0.148 0.000 2.436 490 L HA 0.473 4.779 4.340 -0.057 0.000 0.268 490 L C -0.886 176.101 176.870 0.196 0.000 0.974 490 L CA -0.273 54.652 54.840 0.141 0.000 0.826 490 L CB 2.085 44.192 42.059 0.079 0.000 1.291 490 L HN 0.249 nan 8.230 nan 0.000 0.406 491 S N 5.712 121.480 115.700 0.115 0.000 2.667 491 S HA 0.610 5.046 4.470 -0.057 0.000 0.304 491 S C -0.419 174.225 174.600 0.072 0.000 1.135 491 S CA -0.322 57.930 58.200 0.088 0.000 1.125 491 S CB 0.415 63.646 63.200 0.051 0.000 0.996 491 S HN 0.443 nan 8.310 nan 0.000 0.474 492 I N 2.939 123.560 120.570 0.085 0.000 2.325 492 I HA 0.294 4.430 4.170 -0.057 0.000 0.291 492 I C 0.478 176.618 176.117 0.038 0.000 1.019 492 I CA -0.496 60.842 61.300 0.062 0.000 1.302 492 I CB 0.838 38.886 38.000 0.080 0.000 1.401 492 I HN 0.356 nan 8.210 nan 0.000 0.485 493 K N 4.639 125.054 120.400 0.025 0.000 2.258 493 K HA 0.113 4.398 4.320 -0.057 0.000 0.264 493 K C 0.008 176.615 176.600 0.013 0.000 1.007 493 K CA -0.393 55.903 56.287 0.016 0.000 0.941 493 K CB 0.629 33.135 32.500 0.010 0.000 0.966 493 K HN 0.490 nan 8.250 nan 0.000 0.480 494 Q N 1.184 120.990 119.800 0.010 0.000 2.255 494 Q HA 0.100 4.406 4.340 -0.057 0.000 0.280 494 Q C 0.438 176.441 176.000 0.004 0.000 1.068 494 Q CA 1.344 57.152 55.803 0.009 0.000 0.911 494 Q CB 0.221 28.965 28.738 0.010 0.000 1.157 494 Q HN 0.846 nan 8.270 nan 0.000 0.380 495 G N 3.032 111.833 108.800 0.001 0.000 2.175 495 G HA2 -0.310 3.616 3.960 -0.057 0.000 0.244 495 G HA3 -0.310 3.616 3.960 -0.057 0.000 0.244 495 G C -0.047 174.849 174.900 -0.007 0.000 0.982 495 G CA 0.172 45.270 45.100 -0.004 0.000 0.641 495 G HN 0.658 nan 8.290 nan 0.000 0.527 496 E N 0.251 120.449 120.200 -0.003 0.000 2.373 496 E HA 0.435 4.751 4.350 -0.057 0.000 0.267 496 E C 0.018 176.612 176.600 -0.011 0.000 1.032 496 E CA -0.412 55.985 56.400 -0.005 0.000 0.889 496 E CB 0.837 30.539 29.700 0.003 0.000 0.984 496 E HN 0.130 nan 8.360 nan 0.000 0.425 497 V N 7.110 127.013 119.914 -0.019 0.000 2.294 497 V HA 0.280 4.366 4.120 -0.057 0.000 0.272 497 V C 0.045 176.127 176.094 -0.019 0.000 1.027 497 V CA -0.397 61.885 62.300 -0.030 0.000 0.823 497 V CB 0.607 32.403 31.823 -0.045 0.000 1.030 497 V HN 0.598 nan 8.190 nan 0.000 0.457 498 I N 4.050 124.615 120.570 -0.009 0.000 2.362 498 I HA 0.755 4.891 4.170 -0.057 0.000 0.289 498 I C 0.684 176.806 176.117 0.010 0.000 0.994 498 I CA -0.233 61.068 61.300 0.001 0.000 1.158 498 I CB 1.246 39.253 38.000 0.012 0.000 1.315 498 I HN 0.659 nan 8.210 nan 0.000 0.451 499 G N 7.916 116.722 108.800 0.011 0.000 2.377 499 G HA2 0.590 4.516 3.960 -0.057 0.000 0.299 499 G HA3 0.590 4.516 3.960 -0.057 0.000 0.299 499 G C -0.731 174.190 174.900 0.035 0.000 1.150 499 G CA -0.546 44.575 45.100 0.034 0.000 0.847 499 G HN 0.582 nan 8.290 nan 0.000 0.501 500 I N 2.299 122.896 120.570 0.044 0.000 2.410 500 I HA 0.345 4.481 4.170 -0.057 0.000 0.286 500 I C -0.091 176.055 176.117 0.048 0.000 1.009 500 I CA -0.929 60.391 61.300 0.034 0.000 1.111 500 I CB 1.706 39.715 38.000 0.014 0.000 1.262 500 I HN 0.365 nan 8.210 nan 0.000 0.443 501 V N 2.658 122.623 119.914 0.085 0.000 3.001 501 V HA 1.129 5.215 4.120 -0.057 0.000 0.314 501 V C -0.113 176.059 176.094 0.131 0.000 1.099 501 V CA -0.413 61.962 62.300 0.125 0.000 0.989 501 V CB 1.758 33.727 31.823 0.244 0.000 1.040 501 V HN 0.961 nan 8.190 nan 0.000 0.434 502 G N 1.507 110.405 108.800 0.164 0.000 2.339 502 G HA2 0.305 4.231 3.960 -0.057 0.000 0.302 502 G HA3 0.305 4.231 3.960 -0.057 0.000 0.302 502 G C -1.098 173.944 174.900 0.237 0.000 1.425 502 G CA -1.163 44.042 45.100 0.175 0.000 0.899 502 G HN 0.925 nan 8.290 nan 0.000 0.619 503 R N -0.079 120.529 120.500 0.180 0.000 2.758 503 R HA 0.304 4.610 4.340 -0.057 0.000 0.263 503 R C 1.047 177.453 176.300 0.177 0.000 1.010 503 R CA 0.505 56.697 56.100 0.152 0.000 1.114 503 R CB 0.448 30.810 30.300 0.104 0.000 0.985 503 R HN 0.551 nan 8.270 nan 0.000 0.439 504 S N 0.461 116.229 115.700 0.113 0.000 2.537 504 S HA 0.208 4.644 4.470 -0.057 0.000 0.286 504 S C 1.107 175.763 174.600 0.093 0.000 1.299 504 S CA 0.854 59.123 58.200 0.115 0.000 1.067 504 S CB 0.314 63.527 63.200 0.022 0.000 0.864 504 S HN 0.805 nan 8.310 nan 0.000 0.494 505 G N 3.009 111.871 108.800 0.103 0.000 2.157 505 G HA2 -0.276 3.650 3.960 -0.057 0.000 0.248 505 G HA3 -0.276 3.650 3.960 -0.057 0.000 0.248 505 G C 0.687 175.635 174.900 0.080 0.000 0.979 505 G CA 0.621 45.767 45.100 0.077 0.000 0.650 505 G HN 1.529 nan 8.290 nan 0.000 0.529 506 S N -0.366 115.389 115.700 0.091 0.000 2.593 506 S HA 0.440 4.876 4.470 -0.057 0.000 0.217 506 S C 1.925 176.569 174.600 0.073 0.000 0.966 506 S CA 1.118 59.365 58.200 0.078 0.000 0.914 506 S CB 0.390 63.639 63.200 0.082 0.000 0.776 506 S HN 2.313 nan 8.310 nan 0.000 0.523 507 G N 1.462 110.314 108.800 0.088 0.000 2.130 507 G HA2 -0.240 3.686 3.960 -0.057 0.000 0.216 507 G HA3 -0.240 3.686 3.960 -0.057 0.000 0.216 507 G C 0.616 175.551 174.900 0.058 0.000 0.999 507 G CA 0.267 45.422 45.100 0.090 0.000 0.686 507 G HN 0.501 nan 8.290 nan 0.000 0.515 508 K N 0.576 121.010 120.400 0.056 0.000 2.025 508 K HA -0.041 4.245 4.320 -0.057 0.000 0.207 508 K C 2.822 179.446 176.600 0.039 0.000 1.049 508 K CA 1.863 58.167 56.287 0.029 0.000 0.933 508 K CB -0.222 32.287 32.500 0.014 0.000 0.714 508 K HN 0.619 nan 8.250 nan 0.000 0.438 509 S N 0.011 115.755 115.700 0.073 0.000 2.478 509 S HA -0.022 4.414 4.470 -0.057 0.000 0.222 509 S C 1.925 176.602 174.600 0.128 0.000 1.008 509 S CA 0.834 59.093 58.200 0.099 0.000 0.928 509 S CB -0.147 63.120 63.200 0.112 0.000 0.781 509 S HN 0.090 nan 8.310 nan 0.000 0.518 510 T N 3.062 117.696 114.554 0.134 0.000 2.708 510 T HA 0.005 4.321 4.350 -0.057 0.000 0.266 510 T C 1.596 176.293 174.700 -0.005 0.000 1.037 510 T CA 1.439 63.605 62.100 0.110 0.000 1.146 510 T CB -0.650 68.317 68.868 0.165 0.000 0.865 510 T HN 0.258 nan 8.240 nan 0.000 0.435 511 L N 1.410 122.621 121.223 -0.019 0.000 2.051 511 L HA -0.191 4.115 4.340 -0.057 0.000 0.214 511 L C 2.840 179.744 176.870 0.058 0.000 1.076 511 L CA 2.341 57.132 54.840 -0.082 0.000 0.758 511 L CB -0.994 40.960 42.059 -0.175 0.000 0.890 511 L HN 0.509 nan 8.230 nan 0.000 0.433 512 T N -4.518 110.082 114.554 0.077 0.000 2.985 512 T HA -0.141 4.175 4.350 -0.057 0.000 0.266 512 T C 1.897 176.662 174.700 0.108 0.000 1.076 512 T CA 0.866 63.035 62.100 0.115 0.000 1.135 512 T CB -0.340 68.591 68.868 0.104 0.000 0.890 512 T HN 0.297 nan 8.240 nan 0.000 0.480 513 K N 0.799 121.281 120.400 0.136 0.000 2.211 513 K HA 0.102 4.388 4.320 -0.057 0.000 0.204 513 K C 2.064 178.697 176.600 0.055 0.000 1.047 513 K CA 1.050 57.462 56.287 0.210 0.000 0.935 513 K CB -0.355 32.359 32.500 0.356 0.000 0.728 513 K HN 0.398 nan 8.250 nan 0.000 0.452 514 L N 0.351 121.569 121.223 -0.008 0.000 2.313 514 L HA -0.044 4.262 4.340 -0.057 0.000 0.214 514 L C 1.960 178.795 176.870 -0.059 0.000 1.119 514 L CA 0.530 55.336 54.840 -0.057 0.000 0.809 514 L CB -0.155 41.886 42.059 -0.029 0.000 0.933 514 L HN 0.130 nan 8.230 nan 0.000 0.449 515 I N -0.673 119.887 120.570 -0.017 0.000 2.761 515 I HA -0.195 3.941 4.170 -0.057 0.000 0.261 515 I C 1.998 178.027 176.117 -0.146 0.000 1.198 515 I CA 1.002 62.261 61.300 -0.068 0.000 1.482 515 I CB -0.011 38.000 38.000 0.019 0.000 1.100 515 I HN 0.301 nan 8.210 nan 0.000 0.445 516 Q N 0.112 119.766 119.800 -0.244 0.000 2.356 516 Q HA 0.180 4.486 4.340 -0.057 0.000 0.205 516 Q C 0.334 176.003 176.000 -0.553 0.000 0.901 516 Q CA -0.169 55.354 55.803 -0.466 0.000 0.938 516 Q CB 0.533 28.810 28.738 -0.768 0.000 1.081 516 Q HN 0.172 nan 8.270 nan 0.000 0.517 517 R N 0.037 120.329 120.500 -0.347 0.000 3.422 517 R HA -0.189 4.117 4.340 -0.057 0.000 0.267 517 R C -0.494 175.692 176.300 -0.191 0.000 1.074 517 R CA -0.020 55.961 56.100 -0.197 0.000 0.718 517 R CB -1.507 28.724 30.300 -0.115 0.000 1.157 517 R HN 0.244 nan 8.270 nan 0.000 0.440 518 F N -0.976 118.935 119.950 -0.066 0.000 2.365 518 F HA 0.029 4.522 4.527 -0.057 0.000 0.300 518 F C 0.878 176.384 175.800 -0.490 0.000 1.090 518 F CA 1.065 58.920 58.000 -0.242 0.000 1.408 518 F CB -0.045 38.820 39.000 -0.225 0.000 1.060 518 F HN 0.114 nan 8.300 nan 0.000 0.534 519 Y N -1.187 119.195 120.300 0.137 0.000 2.553 519 Y HA 0.522 5.037 4.550 -0.058 0.000 0.347 519 Y C -0.146 175.773 175.900 0.031 0.000 1.019 519 Y CA -2.245 55.923 58.100 0.114 0.000 1.032 519 Y CB 1.603 40.123 38.460 0.100 0.000 1.284 519 Y HN -0.265 nan 8.280 nan 0.000 0.466 520 I N 1.061 121.801 120.570 0.284 0.000 2.441 520 I HA 0.688 4.824 4.170 -0.057 0.000 0.295 520 I C -2.705 173.580 176.117 0.280 0.000 0.994 520 I CA -2.352 59.058 61.300 0.184 0.000 1.144 520 I CB 1.536 39.613 38.000 0.129 0.000 1.314 520 I HN 0.253 nan 8.210 nan 0.000 0.445 521 P HA 0.128 nan 4.420 nan 0.000 0.274 521 P C -0.057 177.357 177.300 0.190 0.000 1.237 521 P CA -0.229 63.051 63.100 0.300 0.000 0.793 521 P CB 0.880 32.698 31.700 0.198 0.000 0.977 522 E N 0.520 120.813 120.200 0.155 0.000 2.442 522 E HA -0.013 4.303 4.350 -0.057 0.000 0.195 522 E C 0.239 176.881 176.600 0.069 0.000 1.030 522 E CA 0.065 56.516 56.400 0.084 0.000 0.869 522 E CB 0.261 29.985 29.700 0.040 0.000 0.857 522 E HN 0.398 nan 8.360 nan 0.000 0.505 523 N N -0.203 118.547 118.700 0.084 0.000 2.308 523 N HA 0.351 5.057 4.740 -0.057 0.000 0.283 523 N C -0.299 175.257 175.510 0.076 0.000 1.105 523 N CA 0.417 53.507 53.050 0.067 0.000 0.840 523 N CB 2.030 40.551 38.487 0.056 0.000 1.633 523 N HN 0.200 nan 8.380 nan 0.000 0.476 524 G N 1.619 110.455 108.800 0.058 0.000 2.741 524 G HA2 -0.188 3.738 3.960 -0.057 0.000 0.222 524 G HA3 -0.188 3.738 3.960 -0.057 0.000 0.222 524 G C -1.591 173.336 174.900 0.045 0.000 1.364 524 G CA -0.367 44.766 45.100 0.056 0.000 0.866 524 G HN 0.731 nan 8.290 nan 0.000 0.555 525 Q N -1.931 117.887 119.800 0.030 0.000 2.416 525 Q HA 0.678 4.984 4.340 -0.057 0.000 0.281 525 Q C -0.676 175.287 176.000 -0.061 0.000 1.067 525 Q CA -0.940 54.860 55.803 -0.006 0.000 0.809 525 Q CB 2.525 31.254 28.738 -0.016 0.000 1.418 525 Q HN 0.913 nan 8.270 nan 0.000 0.411 526 V N 2.046 121.882 119.914 -0.130 0.000 2.398 526 V HA 0.571 4.657 4.120 -0.057 0.000 0.286 526 V C -0.829 175.140 176.094 -0.208 0.000 1.026 526 V CA -0.635 61.474 62.300 -0.317 0.000 0.868 526 V CB 0.931 32.477 31.823 -0.461 0.000 0.982 526 V HN 0.559 nan 8.190 nan 0.000 0.443 527 L N 5.534 126.630 121.223 -0.211 0.000 2.354 527 L HA 0.646 4.952 4.340 -0.057 0.000 0.269 527 L C -0.477 176.357 176.870 -0.060 0.000 1.005 527 L CA -0.174 54.610 54.840 -0.093 0.000 0.819 527 L CB 2.005 44.020 42.059 -0.074 0.000 1.311 527 L HN 0.463 nan 8.230 nan 0.000 0.423 528 I N 1.614 122.225 120.570 0.070 0.000 2.439 528 I HA 0.232 4.368 4.170 -0.057 0.000 0.285 528 I C -0.360 175.900 176.117 0.238 0.000 1.021 528 I CA -0.468 60.922 61.300 0.150 0.000 1.091 528 I CB 1.597 39.729 38.000 0.220 0.000 1.242 528 I HN 0.675 nan 8.210 nan 0.000 0.439 529 D N 5.269 125.739 120.400 0.117 0.000 2.702 529 D HA -0.220 4.386 4.640 -0.057 0.000 0.233 529 D C 1.121 177.323 176.300 -0.163 0.000 1.164 529 D CA 1.816 55.851 54.000 0.058 0.000 0.638 529 D CB -0.520 40.396 40.800 0.194 0.000 1.041 529 D HN 1.092 nan 8.370 nan 0.000 0.422 530 G N -0.989 107.711 108.800 -0.166 0.000 2.241 530 G HA2 -0.342 3.584 3.960 -0.057 0.000 0.244 530 G HA3 -0.342 3.584 3.960 -0.057 0.000 0.244 530 G C 0.114 174.821 174.900 -0.323 0.000 0.998 530 G CA 0.254 45.191 45.100 -0.272 0.000 0.621 530 G HN 0.668 nan 8.290 nan 0.000 0.519 531 H N 1.403 120.442 119.070 -0.053 0.000 2.668 531 H HA 0.490 5.012 4.556 -0.057 0.000 0.303 531 H C -0.049 175.231 175.328 -0.079 0.000 1.074 531 H CA -0.202 55.766 56.048 -0.133 0.000 1.406 531 H CB 1.206 30.764 29.762 -0.340 0.000 1.442 531 H HN 0.162 nan 8.280 nan 0.000 0.482 532 D N 3.375 123.781 120.400 0.010 0.000 2.401 532 D HA -0.053 4.553 4.640 -0.057 0.000 0.254 532 D C 0.878 177.183 176.300 0.008 0.000 1.192 532 D CA 0.163 54.159 54.000 -0.006 0.000 0.885 532 D CB 0.887 41.675 40.800 -0.020 0.000 1.147 532 D HN 0.566 nan 8.370 nan 0.000 0.478 533 L N 3.575 124.805 121.223 0.011 0.000 2.291 533 L HA -0.080 4.226 4.340 -0.057 0.000 0.214 533 L C 2.439 179.316 176.870 0.011 0.000 1.120 533 L CA 0.754 55.612 54.840 0.030 0.000 0.799 533 L CB -0.371 41.690 42.059 0.004 0.000 0.925 533 L HN 0.473 nan 8.230 nan 0.000 0.446 534 A N 0.602 123.422 122.820 0.001 0.000 1.908 534 A HA -0.172 4.114 4.320 -0.057 0.000 0.218 534 A C 2.020 179.605 177.584 0.002 0.000 1.181 534 A CA 1.788 53.829 52.037 0.007 0.000 0.627 534 A CB -0.429 18.576 19.000 0.009 0.000 0.818 534 A HN 0.397 nan 8.150 nan 0.000 0.445 535 L N -1.168 120.049 121.223 -0.010 0.000 2.590 535 L HA 0.361 4.667 4.340 -0.057 0.000 0.227 535 L C 1.288 178.132 176.870 -0.042 0.000 1.099 535 L CA 0.518 55.344 54.840 -0.023 0.000 0.872 535 L CB -0.319 41.721 42.059 -0.031 0.000 1.088 535 L HN 0.281 nan 8.230 nan 0.000 0.479 536 A N -0.073 122.725 122.820 -0.038 0.000 2.425 536 A HA 0.040 4.326 4.320 -0.057 0.000 0.242 536 A C 0.179 177.757 177.584 -0.011 0.000 1.077 536 A CA -0.211 51.782 52.037 -0.074 0.000 0.781 536 A CB 0.007 19.004 19.000 -0.005 0.000 1.020 536 A HN 0.226 nan 8.150 nan 0.000 0.494 537 D N 1.776 122.159 120.400 -0.029 0.000 2.417 537 D HA 0.127 4.733 4.640 -0.057 0.000 0.250 537 D C -1.531 174.852 176.300 0.138 0.000 1.166 537 D CA -1.304 52.723 54.000 0.044 0.000 0.881 537 D CB 1.028 41.840 40.800 0.021 0.000 1.164 537 D HN 0.133 nan 8.370 nan 0.000 0.467 538 P HA -0.109 nan 4.420 nan 0.000 0.215 538 P C 0.633 177.972 177.300 0.066 0.000 1.153 538 P CA 1.315 64.453 63.100 0.063 0.000 0.853 538 P CB 0.254 31.977 31.700 0.038 0.000 0.788 539 N N -1.990 116.756 118.700 0.077 0.000 2.171 539 N HA -0.163 4.543 4.740 -0.057 0.000 0.184 539 N C 1.638 177.192 175.510 0.073 0.000 1.021 539 N CA 0.596 53.682 53.050 0.060 0.000 0.854 539 N CB -0.596 37.923 38.487 0.055 0.000 0.994 539 N HN 0.158 nan 8.380 nan 0.000 0.426 540 W N 1.997 123.262 121.300 -0.058 0.000 2.335 540 W HA -0.163 4.464 4.660 -0.055 0.000 0.311 540 W C 1.988 178.463 176.519 -0.072 0.000 1.213 540 W CA 0.942 58.242 57.345 -0.075 0.000 1.274 540 W CB -0.537 28.857 29.460 -0.110 0.000 1.148 540 W HN 0.047 nan 8.180 nan 0.000 0.498 541 L N 1.569 122.830 121.223 0.064 0.000 2.042 541 L HA -0.142 4.164 4.340 -0.057 0.000 0.210 541 L C 2.428 179.143 176.870 -0.257 0.000 1.076 541 L CA 2.079 56.825 54.840 -0.157 0.000 0.749 541 L CB -0.948 41.138 42.059 0.044 0.000 0.893 541 L HN -0.010 nan 8.230 nan 0.000 0.432 542 R N -1.118 119.290 120.500 -0.153 0.000 2.189 542 R HA -0.007 4.299 4.340 -0.057 0.000 0.218 542 R C 2.213 178.421 176.300 -0.154 0.000 1.074 542 R CA 0.655 56.678 56.100 -0.129 0.000 0.991 542 R CB -0.113 30.151 30.300 -0.060 0.000 0.883 542 R HN 0.397 nan 8.270 nan 0.000 0.457 543 R N -0.024 120.347 120.500 -0.215 0.000 2.193 543 R HA -0.045 4.261 4.340 -0.057 0.000 0.213 543 R C 1.837 177.966 176.300 -0.286 0.000 1.055 543 R CA 0.735 56.702 56.100 -0.222 0.000 0.995 543 R CB 0.174 30.340 30.300 -0.223 0.000 0.893 543 R HN 0.213 nan 8.270 nan 0.000 0.459 544 Q N -0.037 119.511 119.800 -0.421 0.000 2.123 544 Q HA 0.064 4.370 4.340 -0.057 0.000 0.196 544 Q C 0.614 176.472 176.000 -0.236 0.000 0.958 544 Q CA 0.754 56.306 55.803 -0.419 0.000 0.841 544 Q CB 0.269 28.603 28.738 -0.673 0.000 0.915 544 Q HN 0.057 nan 8.270 nan 0.000 0.455 545 V N 0.917 120.712 119.914 -0.200 0.000 2.398 545 V HA 0.634 4.720 4.120 -0.057 0.000 0.286 545 V C 0.168 176.221 176.094 -0.068 0.000 1.026 545 V CA -0.698 61.533 62.300 -0.115 0.000 0.868 545 V CB 1.350 33.102 31.823 -0.117 0.000 0.982 545 V HN 0.187 nan 8.190 nan 0.000 0.443 546 G N 3.506 112.292 108.800 -0.023 0.000 2.422 546 G HA2 0.607 4.532 3.960 -0.057 0.000 0.317 546 G HA3 0.607 4.532 3.960 -0.057 0.000 0.317 546 G C -1.072 173.855 174.900 0.046 0.000 1.210 546 G CA -0.394 44.713 45.100 0.012 0.000 0.930 546 G HN 0.537 nan 8.290 nan 0.000 0.468 547 V N 2.751 122.691 119.914 0.043 0.000 2.495 547 V HA 0.381 4.467 4.120 -0.057 0.000 0.298 547 V C -0.174 175.930 176.094 0.016 0.000 1.031 547 V CA -0.723 61.608 62.300 0.052 0.000 0.871 547 V CB 1.919 33.787 31.823 0.076 0.000 0.988 547 V HN 0.524 nan 8.190 nan 0.000 0.432 548 V N 6.310 126.202 119.914 -0.037 0.000 2.318 548 V HA 0.337 4.423 4.120 -0.057 0.000 0.271 548 V C 0.208 176.254 176.094 -0.079 0.000 1.030 548 V CA -0.273 61.953 62.300 -0.124 0.000 0.844 548 V CB 1.076 32.680 31.823 -0.364 0.000 1.015 548 V HN 0.627 nan 8.190 nan 0.000 0.460 549 L N 3.280 124.486 121.223 -0.030 0.000 2.540 549 L HA 0.311 4.617 4.340 -0.057 0.000 0.215 549 L C 0.781 177.644 176.870 -0.011 0.000 1.204 549 L CA 0.470 55.313 54.840 0.005 0.000 0.841 549 L CB 0.292 42.366 42.059 0.025 0.000 1.420 549 L HN 0.674 nan 8.230 nan 0.000 0.519 550 Q N 1.470 121.278 119.800 0.012 0.000 2.390 550 Q HA 0.216 4.522 4.340 -0.057 0.000 0.249 550 Q C -1.245 174.759 176.000 0.008 0.000 0.996 550 Q CA -0.333 55.477 55.803 0.013 0.000 0.899 550 Q CB 0.198 28.956 28.738 0.033 0.000 1.216 550 Q HN 0.581 nan 8.270 nan 0.000 0.465 551 D N 2.860 123.259 120.400 -0.002 0.000 7.547 551 D HA -0.160 4.446 4.640 -0.057 0.000 0.255 551 D C -1.644 174.652 176.300 -0.007 0.000 2.090 551 D CA 0.643 54.640 54.000 -0.005 0.000 1.914 551 D CB -0.014 40.785 40.800 -0.002 0.000 0.809 551 D HN 0.680 nan 8.370 nan 0.000 0.513 552 N N 2.442 121.136 118.700 -0.010 0.000 2.314 552 N HA 0.476 5.182 4.740 -0.057 0.000 0.294 552 N C -0.753 174.755 175.510 -0.003 0.000 1.029 552 N CA -0.740 52.306 53.050 -0.006 0.000 0.845 552 N CB 2.022 40.503 38.487 -0.010 0.000 1.321 552 N HN 0.135 nan 8.380 nan 0.000 0.481 553 V N 3.243 123.157 119.914 -0.000 0.000 2.385 553 V HA 0.275 4.361 4.120 -0.057 0.000 0.269 553 V C 0.448 176.546 176.094 0.007 0.000 1.043 553 V CA -0.632 61.669 62.300 0.001 0.000 0.906 553 V CB 0.706 32.529 31.823 -0.001 0.000 0.995 553 V HN 0.419 nan 8.190 nan 0.000 0.467 554 L N 5.834 127.063 121.223 0.011 0.000 2.397 554 L HA 0.429 4.735 4.340 -0.057 0.000 0.271 554 L C 0.063 176.941 176.870 0.015 0.000 1.148 554 L CA -0.324 54.526 54.840 0.017 0.000 0.825 554 L CB 0.400 42.474 42.059 0.024 0.000 1.117 554 L HN 0.385 nan 8.230 nan 0.000 0.456 555 L N 1.945 123.178 121.223 0.017 0.000 2.418 555 L HA 0.120 4.426 4.340 -0.057 0.000 0.265 555 L C 0.815 177.695 176.870 0.016 0.000 1.143 555 L CA -0.163 54.686 54.840 0.015 0.000 0.809 555 L CB 0.512 42.580 42.059 0.015 0.000 1.124 555 L HN 0.568 nan 8.230 nan 0.000 0.456 556 N N 3.190 121.898 118.700 0.013 0.000 3.027 556 N HA 0.054 4.760 4.740 -0.057 0.000 0.309 556 N C -0.696 174.823 175.510 0.015 0.000 1.222 556 N CA -0.074 52.984 53.050 0.013 0.000 1.187 556 N CB -0.228 38.264 38.487 0.009 0.000 1.458 556 N HN 0.453 nan 8.380 nan 0.000 0.535 557 R N -0.920 119.592 120.500 0.020 0.000 3.006 557 R HA 0.392 4.698 4.340 -0.057 0.000 0.261 557 R C -0.594 175.725 176.300 0.030 0.000 1.113 557 R CA -0.711 55.403 56.100 0.023 0.000 0.973 557 R CB -0.661 29.652 30.300 0.022 0.000 1.341 557 R HN 0.207 nan 8.270 nan 0.000 0.437 558 S N -0.446 115.275 115.700 0.035 0.000 2.576 558 S HA 0.140 4.576 4.470 -0.057 0.000 0.272 558 S C 1.572 176.207 174.600 0.059 0.000 1.352 558 S CA -0.534 57.694 58.200 0.046 0.000 1.021 558 S CB 0.210 63.442 63.200 0.052 0.000 0.887 558 S HN 0.508 nan 8.310 nan 0.000 0.542 559 I N 1.372 121.984 120.570 0.070 0.000 2.142 559 I HA -0.150 3.986 4.170 -0.057 0.000 0.240 559 I C 2.462 178.656 176.117 0.128 0.000 1.078 559 I CA 1.539 62.890 61.300 0.085 0.000 1.343 559 I CB -0.383 37.646 38.000 0.048 0.000 1.046 559 I HN 0.766 nan 8.210 nan 0.000 0.405 560 I N 0.936 121.615 120.570 0.183 0.000 2.248 560 I HA -0.374 3.762 4.170 -0.057 0.000 0.248 560 I C 1.815 177.980 176.117 0.080 0.000 1.107 560 I CA 1.905 63.300 61.300 0.157 0.000 1.373 560 I CB -0.205 37.869 38.000 0.123 0.000 1.055 560 I HN 0.253 nan 8.210 nan 0.000 0.418 561 D N 0.463 120.902 120.400 0.065 0.000 2.144 561 D HA -0.158 4.448 4.640 -0.057 0.000 0.200 561 D C 1.901 178.226 176.300 0.042 0.000 0.978 561 D CA 1.259 55.285 54.000 0.043 0.000 0.833 561 D CB -0.354 40.468 40.800 0.037 0.000 0.961 561 D HN 0.455 nan 8.370 nan 0.000 0.470 562 N N -0.242 118.488 118.700 0.051 0.000 2.142 562 N HA -0.036 4.670 4.740 -0.057 0.000 0.186 562 N C 1.706 177.244 175.510 0.047 0.000 1.023 562 N CA 0.634 53.712 53.050 0.046 0.000 0.852 562 N CB 0.021 38.538 38.487 0.050 0.000 0.998 562 N HN 0.153 nan 8.380 nan 0.000 0.424 563 I N -0.669 119.937 120.570 0.060 0.000 2.546 563 I HA -0.126 4.010 4.170 -0.057 0.000 0.255 563 I C 1.754 177.893 176.117 0.038 0.000 1.163 563 I CA 0.758 62.092 61.300 0.056 0.000 1.457 563 I CB 0.006 38.054 38.000 0.080 0.000 1.092 563 I HN 0.072 nan 8.210 nan 0.000 0.434 564 S N 0.253 115.973 115.700 0.032 0.000 2.503 564 S HA 0.112 4.548 4.470 -0.057 0.000 0.217 564 S C 1.892 176.502 174.600 0.017 0.000 0.999 564 S CA -0.017 58.194 58.200 0.019 0.000 0.914 564 S CB -0.068 63.140 63.200 0.013 0.000 0.782 564 S HN 0.295 nan 8.310 nan 0.000 0.520 565 L N 1.493 122.729 121.223 0.021 0.000 2.058 565 L HA -0.363 3.943 4.340 -0.057 0.000 0.226 565 L C 2.476 179.354 176.870 0.013 0.000 1.089 565 L CA 1.988 56.839 54.840 0.018 0.000 0.799 565 L CB -0.482 41.589 42.059 0.021 0.000 0.900 565 L HN 0.399 nan 8.230 nan 0.000 0.442 566 A N -0.984 121.844 122.820 0.012 0.000 1.877 566 A HA -0.214 4.072 4.320 -0.057 0.000 0.216 566 A C 1.373 178.959 177.584 0.004 0.000 1.186 566 A CA 1.840 53.881 52.037 0.008 0.000 0.620 566 A CB -0.446 18.557 19.000 0.005 0.000 0.822 566 A HN 0.598 nan 8.150 nan 0.000 0.443 567 N N -0.185 118.516 118.700 0.003 0.000 2.904 567 N HA 0.357 5.063 4.740 -0.057 0.000 0.257 567 N C -3.257 172.253 175.510 -0.000 0.000 1.363 567 N CA -2.114 50.935 53.050 -0.001 0.000 0.856 567 N CB 0.870 39.354 38.487 -0.005 0.000 1.166 567 N HN 0.044 nan 8.380 nan 0.000 0.499 568 P HA 0.333 nan 4.420 nan 0.000 0.277 568 P C 0.583 177.882 177.300 -0.002 0.000 1.240 568 P CA 0.097 63.198 63.100 0.002 0.000 0.798 568 P CB 0.965 32.668 31.700 0.005 0.000 0.979 569 G N 1.053 109.851 108.800 -0.005 0.000 2.160 569 G HA2 -0.258 3.668 3.960 -0.057 0.000 0.244 569 G HA3 -0.258 3.668 3.960 -0.057 0.000 0.244 569 G C -0.040 174.852 174.900 -0.013 0.000 1.022 569 G CA 0.052 45.147 45.100 -0.008 0.000 0.741 569 G HN 0.641 nan 8.290 nan 0.000 0.508 570 M N 1.812 121.403 119.600 -0.014 0.000 2.249 570 M HA 0.566 5.012 4.480 -0.057 0.000 0.351 570 M C 1.118 177.401 176.300 -0.028 0.000 1.180 570 M CA -0.041 55.248 55.300 -0.019 0.000 1.127 570 M CB 0.856 33.446 32.600 -0.016 0.000 1.546 570 M HN 0.753 nan 8.290 nan 0.000 0.461 571 S N 3.287 118.968 115.700 -0.032 0.000 2.558 571 S HA 0.069 4.505 4.470 -0.057 0.000 0.288 571 S C 0.987 175.554 174.600 -0.055 0.000 1.318 571 S CA -0.821 57.355 58.200 -0.041 0.000 1.056 571 S CB 0.570 63.745 63.200 -0.041 0.000 0.853 571 S HN 0.665 nan 8.310 nan 0.000 0.505 572 V N 2.910 122.784 119.914 -0.067 0.000 2.392 572 V HA -0.207 3.879 4.120 -0.057 0.000 0.249 572 V C 2.910 178.934 176.094 -0.117 0.000 1.059 572 V CA 2.098 64.335 62.300 -0.105 0.000 1.051 572 V CB -1.278 30.482 31.823 -0.105 0.000 0.658 572 V HN 1.037 nan 8.190 nan 0.000 0.455 573 E N 1.441 121.592 120.200 -0.082 0.000 2.085 573 E HA -0.302 4.014 4.350 -0.057 0.000 0.194 573 E C 2.017 178.596 176.600 -0.036 0.000 0.994 573 E CA 1.666 58.026 56.400 -0.067 0.000 0.801 573 E CB -0.433 29.230 29.700 -0.062 0.000 0.743 573 E HN 0.583 nan 8.360 nan 0.000 0.453 574 K N 0.644 121.021 120.400 -0.038 0.000 2.148 574 K HA -0.033 4.253 4.320 -0.057 0.000 0.204 574 K C 2.353 178.970 176.600 0.028 0.000 1.050 574 K CA 1.188 57.476 56.287 0.002 0.000 0.942 574 K CB -0.022 32.465 32.500 -0.021 0.000 0.724 574 K HN -0.020 nan 8.250 nan 0.000 0.446 575 V N 1.301 121.194 119.914 -0.034 0.000 2.295 575 V HA -0.249 3.837 4.120 -0.057 0.000 0.246 575 V C 2.100 178.153 176.094 -0.068 0.000 1.049 575 V CA 1.549 63.816 62.300 -0.055 0.000 1.024 575 V CB -0.322 31.431 31.823 -0.116 0.000 0.648 575 V HN 0.180 nan 8.190 nan 0.000 0.447 576 I N -0.947 119.532 120.570 -0.153 0.000 2.179 576 I HA -0.259 3.877 4.170 -0.057 0.000 0.242 576 I C 2.307 178.393 176.117 -0.052 0.000 1.088 576 I CA 1.769 62.986 61.300 -0.139 0.000 1.357 576 I CB -0.678 37.203 38.000 -0.198 0.000 1.051 576 I HN 0.387 nan 8.210 nan 0.000 0.409 577 Y N 1.214 121.440 120.300 -0.125 0.000 2.165 577 Y HA -0.301 4.217 4.550 -0.054 0.000 0.286 577 Y C 2.447 178.313 175.900 -0.056 0.000 1.155 577 Y CA 1.707 59.747 58.100 -0.101 0.000 1.164 577 Y CB -0.496 37.913 38.460 -0.085 0.000 0.978 577 Y HN 0.152 nan 8.280 nan 0.000 0.513 578 A N 0.424 123.275 122.820 0.051 0.000 1.940 578 A HA -0.172 4.114 4.320 -0.057 0.000 0.219 578 A C 2.383 179.948 177.584 -0.032 0.000 1.176 578 A CA 1.994 54.036 52.037 0.008 0.000 0.631 578 A CB -1.481 17.557 19.000 0.064 0.000 0.814 578 A HN 0.615 nan 8.150 nan 0.000 0.446 579 A N -0.500 122.326 122.820 0.011 0.000 2.014 579 A HA -0.074 4.212 4.320 -0.057 0.000 0.218 579 A C 2.060 179.646 177.584 0.002 0.000 1.163 579 A CA 1.552 53.622 52.037 0.055 0.000 0.652 579 A CB -0.299 18.832 19.000 0.218 0.000 0.808 579 A HN 0.573 nan 8.150 nan 0.000 0.449 580 K N -0.230 120.107 120.400 -0.105 0.000 2.062 580 K HA 0.077 4.363 4.320 -0.057 0.000 0.205 580 K C 1.745 178.248 176.600 -0.161 0.000 1.051 580 K CA 1.029 57.230 56.287 -0.143 0.000 0.941 580 K CB -0.339 31.995 32.500 -0.277 0.000 0.719 580 K HN 0.429 nan 8.250 nan 0.000 0.440 581 L N 0.720 121.789 121.223 -0.257 0.000 2.042 581 L HA -0.184 4.122 4.340 -0.057 0.000 0.210 581 L C 2.465 179.304 176.870 -0.052 0.000 1.076 581 L CA 1.262 55.986 54.840 -0.194 0.000 0.749 581 L CB -0.549 41.375 42.059 -0.226 0.000 0.893 581 L HN 0.205 nan 8.230 nan 0.000 0.432 582 A N -0.513 122.300 122.820 -0.011 0.000 2.169 582 A HA 0.220 4.506 4.320 -0.057 0.000 0.212 582 A C 1.706 179.330 177.584 0.067 0.000 1.153 582 A CA 0.756 52.825 52.037 0.054 0.000 0.756 582 A CB -0.474 18.563 19.000 0.061 0.000 0.813 582 A HN 0.540 nan 8.150 nan 0.000 0.471 583 G N -1.946 106.879 108.800 0.042 0.000 2.198 583 G HA2 -0.022 3.904 3.960 -0.057 0.000 0.257 583 G HA3 -0.022 3.904 3.960 -0.057 0.000 0.257 583 G C 0.778 175.730 174.900 0.086 0.000 1.042 583 G CA 0.667 45.809 45.100 0.069 0.000 0.791 583 G HN 1.426 nan 8.290 nan 0.000 0.502 584 A N -1.181 121.636 122.820 -0.005 0.000 2.197 584 A HA 0.447 4.733 4.320 -0.057 0.000 0.210 584 A C 1.485 178.735 177.584 -0.555 0.000 1.180 584 A CA 1.490 53.360 52.037 -0.278 0.000 0.846 584 A CB -0.128 18.754 19.000 -0.196 0.000 0.884 584 A HN 0.958 nan 8.150 nan 0.000 0.487 585 H N 1.148 120.053 119.070 -0.275 0.000 2.319 585 H HA -0.144 4.377 4.556 -0.057 0.000 0.299 585 H C 1.371 176.556 175.328 -0.240 0.000 1.092 585 H CA 2.249 58.178 56.048 -0.198 0.000 1.302 585 H CB 0.030 29.781 29.762 -0.018 0.000 1.373 585 H HN 0.368 nan 8.280 nan 0.000 0.497 586 D N 0.154 120.407 120.400 -0.245 0.000 2.092 586 D HA -0.192 4.414 4.640 -0.057 0.000 0.193 586 D C 2.208 178.389 176.300 -0.198 0.000 0.994 586 D CA 1.690 55.565 54.000 -0.209 0.000 0.828 586 D CB -0.839 39.948 40.800 -0.022 0.000 0.963 586 D HN 0.597 nan 8.370 nan 0.000 0.450 587 F N 0.854 120.731 119.950 -0.121 0.000 2.216 587 F HA -0.013 4.487 4.527 -0.045 0.000 0.300 587 F C 2.075 177.765 175.800 -0.182 0.000 1.085 587 F CA 0.641 58.568 58.000 -0.121 0.000 1.326 587 F CB -0.913 38.039 39.000 -0.080 0.000 1.027 587 F HN -0.097 nan 8.300 nan 0.000 0.497 588 I N 0.440 120.509 120.570 -0.835 0.000 2.252 588 I HA -0.246 3.890 4.170 -0.057 0.000 0.245 588 I C 2.408 178.214 176.117 -0.518 0.000 1.102 588 I CA 1.515 62.386 61.300 -0.717 0.000 1.385 588 I CB -0.693 36.649 38.000 -1.098 0.000 1.064 588 I HN 0.174 nan 8.210 nan 0.000 0.414 589 S N 0.146 115.532 115.700 -0.524 0.000 2.423 589 S HA -0.141 4.295 4.470 -0.057 0.000 0.231 589 S C 1.718 176.212 174.600 -0.176 0.000 1.014 589 S CA 0.971 58.966 58.200 -0.341 0.000 0.965 589 S CB -0.263 62.692 63.200 -0.409 0.000 0.785 589 S HN 0.465 nan 8.310 nan 0.000 0.495 590 E N 0.629 120.747 120.200 -0.137 0.000 2.418 590 E HA 0.057 4.372 4.350 -0.057 0.000 0.197 590 E C 0.006 176.584 176.600 -0.037 0.000 1.026 590 E CA 0.118 56.483 56.400 -0.058 0.000 0.862 590 E CB -0.104 29.583 29.700 -0.021 0.000 0.799 590 E HN 0.455 nan 8.360 nan 0.000 0.518 591 L N 1.308 122.501 121.223 -0.050 0.000 2.452 591 L HA 0.072 4.378 4.340 -0.057 0.000 0.267 591 L C 1.710 178.563 176.870 -0.028 0.000 1.188 591 L CA -0.624 54.199 54.840 -0.028 0.000 0.821 591 L CB 0.513 42.555 42.059 -0.029 0.000 1.102 591 L HN -0.004 nan 8.230 nan 0.000 0.470 592 R N 1.205 121.697 120.500 -0.013 0.000 2.096 592 R HA -0.145 4.161 4.340 -0.057 0.000 0.240 592 R C 1.028 177.325 176.300 -0.004 0.000 1.139 592 R CA 1.456 57.552 56.100 -0.007 0.000 0.952 592 R CB -0.327 29.972 30.300 -0.002 0.000 0.854 592 R HN 0.593 nan 8.270 nan 0.000 0.436 593 E N -0.359 119.839 120.200 -0.004 0.000 2.498 593 E HA 0.173 4.489 4.350 -0.057 0.000 0.203 593 E C 1.138 177.742 176.600 0.006 0.000 1.013 593 E CA 0.379 56.784 56.400 0.007 0.000 0.927 593 E CB 0.469 30.177 29.700 0.013 0.000 1.012 593 E HN 0.379 nan 8.360 nan 0.000 0.482 594 G N 1.790 110.569 108.800 -0.035 0.000 2.651 594 G HA2 -0.416 3.510 3.960 -0.057 0.000 0.315 594 G HA3 -0.416 3.510 3.960 -0.057 0.000 0.315 594 G C 0.865 175.690 174.900 -0.125 0.000 1.258 594 G CA 0.842 45.880 45.100 -0.105 0.000 1.002 594 G HN 0.351 nan 8.290 nan 0.000 0.551 595 Y N 1.673 121.960 120.300 -0.022 0.000 2.403 595 Y HA 0.005 4.522 4.550 -0.055 0.000 0.291 595 Y C 2.850 178.750 175.900 0.001 0.000 1.143 595 Y CA 1.634 59.727 58.100 -0.013 0.000 1.257 595 Y CB 0.021 38.479 38.460 -0.003 0.000 0.984 595 Y HN 0.315 nan 8.280 nan 0.000 0.550 596 N N -0.508 118.269 118.700 0.128 0.000 2.398 596 N HA -0.019 4.687 4.740 -0.057 0.000 0.188 596 N C -0.100 175.437 175.510 0.045 0.000 1.122 596 N CA 0.374 53.471 53.050 0.079 0.000 0.866 596 N CB -0.100 38.426 38.487 0.065 0.000 0.970 596 N HN 0.110 nan 8.380 nan 0.000 0.462 597 T N 2.161 116.732 114.554 0.027 0.000 2.765 597 T HA 0.119 4.435 4.350 -0.057 0.000 0.284 597 T C 0.767 175.481 174.700 0.025 0.000 0.946 597 T CA -0.075 62.035 62.100 0.016 0.000 1.185 597 T CB 0.315 69.184 68.868 0.002 0.000 0.887 597 T HN -0.021 nan 8.240 nan 0.000 0.532 598 I N 4.582 125.165 120.570 0.022 0.000 2.556 598 I HA 0.153 4.288 4.170 -0.057 0.000 0.284 598 I C 0.539 176.668 176.117 0.020 0.000 1.114 598 I CA 0.015 61.329 61.300 0.022 0.000 1.418 598 I CB 0.621 38.632 38.000 0.018 0.000 1.394 598 I HN 0.422 nan 8.210 nan 0.000 0.552 599 V N 4.078 124.005 119.914 0.022 0.000 2.547 599 V HA 0.858 4.944 4.120 -0.057 0.000 0.299 599 V C 0.652 176.753 176.094 0.013 0.000 1.040 599 V CA -0.719 61.592 62.300 0.019 0.000 0.913 599 V CB 0.879 32.718 31.823 0.027 0.000 0.992 599 V HN 0.815 nan 8.190 nan 0.000 0.449 600 G N 2.226 111.030 108.800 0.007 0.000 2.750 600 G HA2 0.141 4.067 3.960 -0.057 0.000 0.250 600 G HA3 0.141 4.067 3.960 -0.057 0.000 0.250 600 G C 0.332 175.234 174.900 0.003 0.000 1.230 600 G CA -0.168 44.934 45.100 0.003 0.000 0.883 600 G HN 0.949 nan 8.290 nan 0.000 0.573 601 E N -0.275 119.926 120.200 0.001 0.000 2.520 601 E HA -0.039 4.277 4.350 -0.057 0.000 0.201 601 E C 1.224 177.824 176.600 0.000 0.000 1.122 601 E CA 0.510 56.911 56.400 0.001 0.000 0.896 601 E CB 0.182 29.883 29.700 0.000 0.000 0.891 601 E HN 0.456 nan 8.360 nan 0.000 0.533 602 Q N -2.476 117.324 119.800 -0.001 0.000 2.286 602 Q HA 0.189 4.495 4.340 -0.057 0.000 0.243 602 Q C 1.102 177.101 176.000 -0.001 0.000 0.752 602 Q CA 0.601 56.402 55.803 -0.002 0.000 0.950 602 Q CB 1.760 30.495 28.738 -0.006 0.000 1.253 602 Q HN 0.229 nan 8.270 nan 0.000 0.492 603 G N -0.089 108.712 108.800 0.000 0.000 3.110 603 G HA2 0.009 3.935 3.960 -0.057 0.000 0.205 603 G HA3 0.009 3.935 3.960 -0.057 0.000 0.205 603 G C 0.266 175.164 174.900 -0.003 0.000 1.019 603 G CA -0.253 44.848 45.100 0.002 0.000 0.826 603 G HN 0.476 nan 8.290 nan 0.000 0.481 604 A N 0.125 122.940 122.820 -0.009 0.000 2.492 604 A HA 0.603 4.889 4.320 -0.057 0.000 0.236 604 A C 1.871 179.447 177.584 -0.013 0.000 1.078 604 A CA 2.301 54.328 52.037 -0.016 0.000 0.773 604 A CB 0.007 18.997 19.000 -0.017 0.000 1.023 604 A HN 2.364 nan 8.150 nan 0.000 0.504 605 G N -0.678 108.109 108.800 -0.021 0.000 2.391 605 G HA2 -0.098 3.828 3.960 -0.057 0.000 0.204 605 G HA3 -0.098 3.828 3.960 -0.057 0.000 0.204 605 G C -0.046 174.835 174.900 -0.032 0.000 1.012 605 G CA 0.120 45.209 45.100 -0.018 0.000 0.651 605 G HN 0.741 nan 8.290 nan 0.000 0.494 606 L N 1.628 122.826 121.223 -0.041 0.000 2.304 606 L HA 0.783 5.089 4.340 -0.057 0.000 0.268 606 L C 1.272 178.078 176.870 -0.106 0.000 1.010 606 L CA -0.069 54.720 54.840 -0.085 0.000 0.813 606 L CB 1.190 43.211 42.059 -0.063 0.000 1.315 606 L HN 0.567 nan 8.230 nan 0.000 0.445 607 S N -0.854 114.746 115.700 -0.168 0.000 2.645 607 S HA 0.375 4.811 4.470 -0.057 0.000 0.266 607 S C 1.216 175.744 174.600 -0.120 0.000 1.258 607 S CA -0.055 58.059 58.200 -0.142 0.000 0.990 607 S CB 1.176 64.270 63.200 -0.176 0.000 0.967 607 S HN 0.799 nan 8.310 nan 0.000 0.556 608 G N 0.892 109.639 108.800 -0.089 0.000 2.553 608 G HA2 -0.139 3.787 3.960 -0.057 0.000 0.218 608 G HA3 -0.139 3.787 3.960 -0.057 0.000 0.218 608 G C 1.376 176.234 174.900 -0.070 0.000 1.195 608 G CA 0.821 45.882 45.100 -0.066 0.000 0.779 608 G HN 1.070 nan 8.290 nan 0.000 0.577 609 G N -0.269 108.476 108.800 -0.090 0.000 2.443 609 G HA2 -0.106 3.820 3.960 -0.057 0.000 0.219 609 G HA3 -0.106 3.820 3.960 -0.057 0.000 0.219 609 G C 1.819 176.659 174.900 -0.101 0.000 1.131 609 G CA 1.085 46.138 45.100 -0.079 0.000 0.775 609 G HN 0.534 nan 8.290 nan 0.000 0.547 610 Q N -0.281 119.379 119.800 -0.233 0.000 2.079 610 Q HA 0.029 4.335 4.340 -0.057 0.000 0.200 610 Q C 2.817 178.819 176.000 0.003 0.000 0.974 610 Q CA 0.728 56.325 55.803 -0.345 0.000 0.840 610 Q CB -0.087 28.154 28.738 -0.828 0.000 0.898 610 Q HN 0.381 nan 8.270 nan 0.000 0.430 611 R N 0.415 120.898 120.500 -0.029 0.000 2.081 611 R HA -0.183 4.123 4.340 -0.057 0.000 0.235 611 R C 2.314 178.630 176.300 0.028 0.000 1.131 611 R CA 1.492 57.602 56.100 0.017 0.000 0.960 611 R CB -0.191 30.103 30.300 -0.010 0.000 0.856 611 R HN 0.320 nan 8.270 nan 0.000 0.436 612 Q N 0.769 120.573 119.800 0.007 0.000 2.084 612 Q HA -0.174 4.132 4.340 -0.057 0.000 0.202 612 Q C 1.951 177.959 176.000 0.014 0.000 0.978 612 Q CA 1.552 57.352 55.803 -0.004 0.000 0.844 612 Q CB 0.128 28.857 28.738 -0.016 0.000 0.898 612 Q HN 0.185 nan 8.270 nan 0.000 0.426 613 R N -0.240 120.304 120.500 0.073 0.000 2.115 613 R HA -0.070 4.236 4.340 -0.057 0.000 0.230 613 R C 2.143 178.508 176.300 0.108 0.000 1.111 613 R CA 0.984 57.151 56.100 0.113 0.000 0.976 613 R CB -0.107 30.322 30.300 0.216 0.000 0.870 613 R HN 0.297 nan 8.270 nan 0.000 0.445 614 I N 0.670 121.321 120.570 0.135 0.000 2.226 614 I HA -0.195 3.941 4.170 -0.057 0.000 0.245 614 I C 2.291 178.441 176.117 0.054 0.000 1.100 614 I CA 1.369 62.730 61.300 0.101 0.000 1.374 614 I CB -1.429 36.640 38.000 0.115 0.000 1.057 614 I HN 0.135 nan 8.210 nan 0.000 0.413 615 A N 0.507 123.344 122.820 0.028 0.000 2.015 615 A HA -0.119 4.167 4.320 -0.057 0.000 0.219 615 A C 2.407 179.971 177.584 -0.035 0.000 1.163 615 A CA 1.131 53.164 52.037 -0.006 0.000 0.646 615 A CB -0.638 18.346 19.000 -0.027 0.000 0.806 615 A HN 0.380 nan 8.150 nan 0.000 0.448 616 I N -0.432 120.110 120.570 -0.047 0.000 2.202 616 I HA -0.239 3.897 4.170 -0.057 0.000 0.242 616 I C 2.985 179.120 176.117 0.029 0.000 1.091 616 I CA 0.981 62.244 61.300 -0.062 0.000 1.368 616 I CB -0.322 37.647 38.000 -0.051 0.000 1.058 616 I HN 0.342 nan 8.210 nan 0.000 0.410 617 A N 0.629 123.475 122.820 0.044 0.000 1.908 617 A HA -0.263 4.023 4.320 -0.057 0.000 0.218 617 A C 2.446 180.061 177.584 0.051 0.000 1.181 617 A CA 1.636 53.706 52.037 0.055 0.000 0.627 617 A CB -0.701 18.336 19.000 0.062 0.000 0.818 617 A HN 0.311 nan 8.150 nan 0.000 0.445 618 R N -0.435 120.090 120.500 0.042 0.000 2.117 618 R HA -0.171 4.135 4.340 -0.057 0.000 0.243 618 R C 2.224 178.544 176.300 0.033 0.000 1.143 618 R CA 1.552 57.673 56.100 0.036 0.000 0.968 618 R CB -0.365 29.952 30.300 0.029 0.000 0.863 618 R HN 0.500 nan 8.270 nan 0.000 0.444 619 A N 0.573 123.413 122.820 0.034 0.000 1.930 619 A HA -0.016 4.270 4.320 -0.057 0.000 0.215 619 A C 2.207 179.830 177.584 0.065 0.000 1.176 619 A CA 0.580 52.644 52.037 0.045 0.000 0.632 619 A CB -0.254 18.774 19.000 0.045 0.000 0.819 619 A HN 0.264 nan 8.150 nan 0.000 0.445 620 L N -0.844 120.427 121.223 0.081 0.000 2.072 620 L HA -0.083 4.223 4.340 -0.057 0.000 0.205 620 L C 2.395 179.302 176.870 0.062 0.000 1.079 620 L CA 0.890 55.780 54.840 0.084 0.000 0.752 620 L CB -0.499 41.616 42.059 0.094 0.000 0.906 620 L HN 0.270 nan 8.230 nan 0.000 0.436 621 V N 0.789 120.735 119.914 0.054 0.000 2.913 621 V HA -0.191 3.895 4.120 -0.057 0.000 0.260 621 V C 1.863 177.972 176.094 0.024 0.000 1.098 621 V CA 1.352 63.678 62.300 0.043 0.000 1.121 621 V CB -0.542 31.304 31.823 0.038 0.000 0.714 621 V HN 0.520 nan 8.190 nan 0.000 0.487 622 N N 0.468 119.180 118.700 0.019 0.000 2.446 622 N HA -0.039 4.667 4.740 -0.057 0.000 0.179 622 N C 0.880 176.386 175.510 -0.006 0.000 1.054 622 N CA 0.656 53.708 53.050 0.003 0.000 0.905 622 N CB -0.560 37.926 38.487 -0.002 0.000 0.973 622 N HN 0.696 nan 8.380 nan 0.000 0.448 623 N N 0.488 119.191 118.700 0.005 0.000 2.746 623 N HA -0.097 4.609 4.740 -0.057 0.000 0.250 623 N C -2.505 172.993 175.510 -0.021 0.000 1.055 623 N CA -0.273 52.775 53.050 -0.003 0.000 0.699 623 N CB -0.150 38.331 38.487 -0.010 0.000 0.919 623 N HN 0.159 nan 8.380 nan 0.000 0.548 624 P HA 0.129 nan 4.420 nan 0.000 0.277 624 P C 0.272 177.545 177.300 -0.046 0.000 1.240 624 P CA -0.322 62.749 63.100 -0.048 0.000 0.798 624 P CB 0.854 32.532 31.700 -0.037 0.000 0.979 625 K N 0.802 121.158 120.400 -0.074 0.000 2.296 625 K HA 0.161 4.447 4.320 -0.057 0.000 0.200 625 K C 0.796 177.370 176.600 -0.044 0.000 1.048 625 K CA 0.708 56.961 56.287 -0.057 0.000 0.966 625 K CB -0.104 32.354 32.500 -0.070 0.000 0.754 625 K HN 0.519 nan 8.250 nan 0.000 0.466 626 I N 1.115 121.654 120.570 -0.052 0.000 2.465 626 I HA 0.224 4.360 4.170 -0.057 0.000 0.291 626 I C -1.077 175.040 176.117 -0.001 0.000 1.014 626 I CA -1.101 60.183 61.300 -0.026 0.000 1.093 626 I CB 2.030 40.007 38.000 -0.039 0.000 1.267 626 I HN -0.238 nan 8.210 nan 0.000 0.431 627 L N 7.759 129.001 121.223 0.031 0.000 2.343 627 L HA 0.584 4.890 4.340 -0.057 0.000 0.278 627 L C -0.832 176.119 176.870 0.134 0.000 0.996 627 L CA -0.090 54.803 54.840 0.089 0.000 0.831 627 L CB 1.193 43.309 42.059 0.094 0.000 1.232 627 L HN 0.406 nan 8.230 nan 0.000 0.413 628 I N 4.838 125.500 120.570 0.153 0.000 2.336 628 I HA 0.258 4.393 4.170 -0.057 0.000 0.292 628 I C -0.941 175.333 176.117 0.261 0.000 0.991 628 I CA -0.242 61.161 61.300 0.172 0.000 1.227 628 I CB 1.051 39.117 38.000 0.111 0.000 1.366 628 I HN 0.487 nan 8.210 nan 0.000 0.466 629 F N 4.970 124.936 119.950 0.028 0.000 2.363 629 F HA 0.246 4.740 4.527 -0.056 0.000 0.366 629 F C 0.081 175.899 175.800 0.029 0.000 1.083 629 F CA -0.834 57.184 58.000 0.029 0.000 1.176 629 F CB 0.506 39.522 39.000 0.026 0.000 1.432 629 F HN 0.340 nan 8.300 nan 0.000 0.482 630 D N 4.402 124.829 120.400 0.046 0.000 2.441 630 D HA 0.128 4.734 4.640 -0.057 0.000 0.221 630 D C 0.136 176.442 176.300 0.010 0.000 1.156 630 D CA 0.377 54.402 54.000 0.042 0.000 0.896 630 D CB 0.383 41.209 40.800 0.044 0.000 1.028 630 D HN 0.609 nan 8.370 nan 0.000 0.509 631 Q N 1.746 121.565 119.800 0.032 0.000 2.435 631 Q HA -0.257 4.049 4.340 -0.057 0.000 0.312 631 Q C 0.404 176.415 176.000 0.017 0.000 1.333 631 Q CA 0.667 56.491 55.803 0.035 0.000 0.883 631 Q CB -1.260 27.496 28.738 0.031 0.000 1.170 631 Q HN 0.541 nan 8.270 nan 0.000 0.443 632 A N -0.027 122.784 122.820 -0.016 0.000 2.259 632 A HA 0.054 4.340 4.320 -0.057 0.000 0.208 632 A C 1.650 179.214 177.584 -0.034 0.000 1.201 632 A CA 1.053 53.003 52.037 -0.146 0.000 0.824 632 A CB 0.053 18.703 19.000 -0.583 0.000 0.838 632 A HN 0.554 nan 8.150 nan 0.000 0.485 633 T N -3.456 111.137 114.554 0.065 0.000 3.132 633 T HA 0.097 4.413 4.350 -0.057 0.000 0.274 633 T C 1.481 176.230 174.700 0.081 0.000 1.011 633 T CA 0.706 62.861 62.100 0.091 0.000 0.899 633 T CB -0.437 68.520 68.868 0.148 0.000 1.089 633 T HN 0.472 nan 8.240 nan 0.000 0.543 634 S N 1.369 117.107 115.700 0.062 0.000 2.440 634 S HA 0.115 4.551 4.470 -0.057 0.000 0.238 634 S C 1.802 176.423 174.600 0.036 0.000 1.010 634 S CA 0.541 58.779 58.200 0.063 0.000 0.972 634 S CB -0.510 62.727 63.200 0.062 0.000 0.774 634 S HN 0.739 nan 8.310 nan 0.000 0.501 635 A N 0.245 123.076 122.820 0.018 0.000 2.574 635 A HA 0.644 4.930 4.320 -0.057 0.000 0.283 635 A C -0.172 177.404 177.584 -0.013 0.000 1.270 635 A CA -0.461 51.573 52.037 -0.006 0.000 0.945 635 A CB -0.001 18.989 19.000 -0.017 0.000 1.127 635 A HN 0.379 nan 8.150 nan 0.000 0.522 636 L N 1.656 122.884 121.223 0.008 0.000 2.346 636 L HA 0.341 4.647 4.340 -0.057 0.000 0.276 636 L C 0.140 177.001 176.870 -0.015 0.000 1.006 636 L CA -1.047 53.800 54.840 0.013 0.000 0.817 636 L CB 1.497 43.592 42.059 0.061 0.000 1.272 636 L HN 0.472 nan 8.230 nan 0.000 0.421 637 D N 1.103 121.473 120.400 -0.050 0.000 2.346 637 D HA -0.144 4.462 4.640 -0.057 0.000 0.236 637 D C 0.523 176.836 176.300 0.023 0.000 1.259 637 D CA 0.014 53.944 54.000 -0.118 0.000 0.898 637 D CB 0.718 41.468 40.800 -0.083 0.000 1.178 637 D HN 0.387 nan 8.370 nan 0.000 0.457 638 Y N -0.639 119.677 120.300 0.027 0.000 2.352 638 Y HA -0.093 4.449 4.550 -0.012 0.000 0.292 638 Y C 2.530 178.471 175.900 0.068 0.000 1.136 638 Y CA 0.753 58.876 58.100 0.038 0.000 1.227 638 Y CB -0.620 37.843 38.460 0.006 0.000 0.991 638 Y HN 0.575 nan 8.280 nan 0.000 0.545 639 E N -0.368 119.949 120.200 0.194 0.000 2.076 639 E HA -0.119 4.197 4.350 -0.057 0.000 0.190 639 E C 2.106 178.811 176.600 0.175 0.000 0.979 639 E CA 1.024 57.525 56.400 0.169 0.000 0.807 639 E CB 0.136 29.901 29.700 0.108 0.000 0.761 639 E HN 0.327 nan 8.360 nan 0.000 0.454 640 S N 0.902 116.684 115.700 0.136 0.000 2.370 640 S HA -0.205 4.231 4.470 -0.057 0.000 0.226 640 S C 1.833 176.522 174.600 0.148 0.000 1.033 640 S CA 1.426 59.702 58.200 0.127 0.000 1.011 640 S CB -0.246 63.012 63.200 0.096 0.000 0.852 640 S HN 0.351 nan 8.310 nan 0.000 0.457 641 E N 0.137 120.444 120.200 0.179 0.000 2.072 641 E HA -0.239 4.077 4.350 -0.057 0.000 0.191 641 E C 2.014 178.729 176.600 0.192 0.000 0.985 641 E CA 1.058 57.573 56.400 0.191 0.000 0.801 641 E CB -0.124 29.716 29.700 0.233 0.000 0.750 641 E HN 0.567 nan 8.360 nan 0.000 0.452 642 H N -0.172 118.961 119.070 0.105 0.000 2.352 642 H HA -0.104 4.417 4.556 -0.059 0.000 0.299 642 H C 1.948 177.318 175.328 0.069 0.000 1.097 642 H CA 1.826 57.919 56.048 0.075 0.000 1.311 642 H CB -0.218 29.585 29.762 0.069 0.000 1.377 642 H HN 0.024 nan 8.280 nan 0.000 0.504 643 V N 0.394 120.365 119.914 0.095 0.000 2.287 643 V HA -0.267 3.819 4.120 -0.057 0.000 0.248 643 V C 2.554 178.649 176.094 0.003 0.000 1.053 643 V CA 2.078 64.396 62.300 0.030 0.000 1.027 643 V CB -0.543 31.324 31.823 0.075 0.000 0.646 643 V HN 0.419 nan 8.190 nan 0.000 0.447 644 I N -0.967 119.632 120.570 0.048 0.000 2.179 644 I HA -0.275 3.861 4.170 -0.057 0.000 0.242 644 I C 2.548 178.676 176.117 0.019 0.000 1.088 644 I CA 1.349 62.685 61.300 0.060 0.000 1.357 644 I CB -0.420 37.663 38.000 0.138 0.000 1.051 644 I HN 0.248 nan 8.210 nan 0.000 0.409 645 M N 0.166 119.768 119.600 0.003 0.000 2.149 645 M HA -0.195 4.251 4.480 -0.057 0.000 0.261 645 M C 2.225 178.484 176.300 -0.069 0.000 1.064 645 M CA 1.666 56.944 55.300 -0.036 0.000 1.102 645 M CB -1.248 31.334 32.600 -0.031 0.000 1.369 645 M HN 0.183 nan 8.290 nan 0.000 0.408 646 R N -0.403 120.023 120.500 -0.124 0.000 2.276 646 R HA -0.015 4.291 4.340 -0.057 0.000 0.203 646 R C 0.907 177.254 176.300 0.078 0.000 1.017 646 R CA 0.488 56.541 56.100 -0.079 0.000 1.010 646 R CB -0.140 30.063 30.300 -0.162 0.000 0.900 646 R HN 0.419 nan 8.270 nan 0.000 0.469 647 N N -0.045 118.666 118.700 0.019 0.000 2.280 647 N HA -0.014 4.692 4.740 -0.057 0.000 0.192 647 N C 1.194 176.632 175.510 -0.119 0.000 1.109 647 N CA 0.207 53.224 53.050 -0.054 0.000 0.855 647 N CB 0.326 38.759 38.487 -0.089 0.000 0.974 647 N HN 0.032 nan 8.380 nan 0.000 0.482 648 M N 1.306 120.894 119.600 -0.019 0.000 2.202 648 M HA -0.136 4.310 4.480 -0.057 0.000 0.262 648 M C 2.051 178.320 176.300 -0.052 0.000 1.063 648 M CA 1.452 56.711 55.300 -0.069 0.000 1.097 648 M CB -0.509 32.054 32.600 -0.062 0.000 1.382 648 M HN 0.304 nan 8.290 nan 0.000 0.413 649 H N -1.241 117.793 119.070 -0.060 0.000 2.353 649 H HA -0.111 4.410 4.556 -0.058 0.000 0.300 649 H C 1.648 176.962 175.328 -0.023 0.000 1.090 649 H CA 1.774 57.798 56.048 -0.041 0.000 1.327 649 H CB -0.804 28.939 29.762 -0.031 0.000 1.383 649 H HN 0.384 nan 8.280 nan 0.000 0.508 650 K N 0.425 120.424 120.400 -0.668 0.000 2.103 650 K HA 0.086 4.372 4.320 -0.057 0.000 0.204 650 K C 2.578 179.088 176.600 -0.150 0.000 1.052 650 K CA 1.031 57.099 56.287 -0.364 0.000 0.945 650 K CB 0.188 32.454 32.500 -0.389 0.000 0.722 650 K HN 0.229 nan 8.250 nan 0.000 0.443 651 I N 0.572 121.049 120.570 -0.156 0.000 2.286 651 I HA -0.319 3.817 4.170 -0.057 0.000 0.248 651 I C 2.029 178.093 176.117 -0.088 0.000 1.115 651 I CA 0.929 62.171 61.300 -0.097 0.000 1.392 651 I CB -0.234 37.688 38.000 -0.130 0.000 1.065 651 I HN 0.233 nan 8.210 nan 0.000 0.418 652 C N -0.041 119.201 119.300 -0.098 0.000 2.551 652 C HA 0.012 4.438 4.460 -0.057 0.000 0.277 652 C C 1.524 176.490 174.990 -0.041 0.000 1.349 652 C CA -0.649 58.323 59.018 -0.077 0.000 1.750 652 C CB -0.768 26.924 27.740 -0.080 0.000 2.058 652 C HN 0.341 nan 8.230 nan 0.000 0.518 653 K N 1.593 121.974 120.400 -0.031 0.000 2.477 653 K HA 0.095 4.381 4.320 -0.057 0.000 0.275 653 K C 1.037 177.630 176.600 -0.013 0.000 1.054 653 K CA 1.306 57.585 56.287 -0.013 0.000 1.135 653 K CB -0.381 32.114 32.500 -0.009 0.000 0.854 653 K HN 0.658 nan 8.250 nan 0.000 0.484 654 G N 3.518 112.312 108.800 -0.009 0.000 2.160 654 G HA2 -0.329 3.597 3.960 -0.057 0.000 0.251 654 G HA3 -0.329 3.597 3.960 -0.057 0.000 0.251 654 G C -0.211 174.681 174.900 -0.012 0.000 1.008 654 G CA 0.892 45.986 45.100 -0.009 0.000 0.724 654 G HN 0.929 nan 8.290 nan 0.000 0.514 655 R N -1.863 118.628 120.500 -0.015 0.000 2.710 655 R HA 0.670 4.976 4.340 -0.057 0.000 0.270 655 R C -0.958 175.331 176.300 -0.018 0.000 1.021 655 R CA -0.598 55.492 56.100 -0.017 0.000 0.889 655 R CB 0.561 30.851 30.300 -0.018 0.000 1.243 655 R HN 0.037 nan 8.270 nan 0.000 0.464 656 T N 1.709 116.255 114.554 -0.013 0.000 2.780 656 T HA 0.390 4.706 4.350 -0.057 0.000 0.294 656 T C -0.474 174.220 174.700 -0.010 0.000 0.949 656 T CA -0.377 61.718 62.100 -0.008 0.000 1.074 656 T CB 1.101 69.970 68.868 0.002 0.000 0.910 656 T HN 0.310 nan 8.240 nan 0.000 0.501 657 V N 5.157 125.059 119.914 -0.020 0.000 2.540 657 V HA 0.502 4.588 4.120 -0.057 0.000 0.302 657 V C -0.197 175.893 176.094 -0.007 0.000 1.035 657 V CA -0.879 61.401 62.300 -0.032 0.000 0.873 657 V CB 1.687 33.442 31.823 -0.114 0.000 0.992 657 V HN 0.792 nan 8.190 nan 0.000 0.428 658 I N 5.630 126.221 120.570 0.035 0.000 2.362 658 I HA 0.490 4.626 4.170 -0.057 0.000 0.289 658 I C -0.664 175.508 176.117 0.092 0.000 0.994 658 I CA -0.306 61.029 61.300 0.058 0.000 1.158 658 I CB 1.618 39.665 38.000 0.078 0.000 1.315 658 I HN 0.453 nan 8.210 nan 0.000 0.451 659 I N 7.467 128.079 120.570 0.070 0.000 2.371 659 I HA 0.351 4.487 4.170 -0.057 0.000 0.282 659 I C -0.015 176.159 176.117 0.095 0.000 1.031 659 I CA -0.342 61.025 61.300 0.112 0.000 1.180 659 I CB 0.802 38.838 38.000 0.061 0.000 1.336 659 I HN 0.384 nan 8.210 nan 0.000 0.467 660 I N 5.748 126.376 120.570 0.096 0.000 2.416 660 I HA 0.515 4.651 4.170 -0.057 0.000 0.288 660 I C 0.485 176.611 176.117 0.014 0.000 1.051 660 I CA 0.013 61.332 61.300 0.031 0.000 1.375 660 I CB 0.929 38.931 38.000 0.004 0.000 1.407 660 I HN 0.602 nan 8.210 nan 0.000 0.516 661 A N 5.324 128.128 122.820 -0.028 0.000 2.486 661 A HA 0.542 4.828 4.320 -0.057 0.000 0.300 661 A C -0.275 177.265 177.584 -0.074 0.000 1.048 661 A CA -0.570 51.464 52.037 -0.005 0.000 0.696 661 A CB 1.114 20.171 19.000 0.096 0.000 1.278 661 A HN 0.750 nan 8.150 nan 0.000 0.405 662 H N 1.172 120.300 119.070 0.097 0.000 2.557 662 H HA 0.144 4.663 4.556 -0.062 0.000 0.281 662 H C 0.214 175.587 175.328 0.075 0.000 0.990 662 H CA 0.619 56.715 56.048 0.080 0.000 1.278 662 H CB 0.355 30.154 29.762 0.062 0.000 1.451 662 H HN 0.595 nan 8.280 nan 0.000 0.516 663 R N 2.088 122.710 120.500 0.203 0.000 2.387 663 R HA 0.012 4.318 4.340 -0.057 0.000 0.321 663 R C 0.552 176.940 176.300 0.145 0.000 1.174 663 R CA -0.260 55.929 56.100 0.149 0.000 1.002 663 R CB 0.464 30.855 30.300 0.153 0.000 1.028 663 R HN 0.009 nan 8.270 nan 0.000 0.482 664 L N 1.988 123.300 121.223 0.148 0.000 2.265 664 L HA -0.191 4.114 4.340 -0.057 0.000 0.215 664 L C 2.464 179.478 176.870 0.241 0.000 1.117 664 L CA 1.686 56.658 54.840 0.221 0.000 0.782 664 L CB -0.782 41.425 42.059 0.246 0.000 0.914 664 L HN 0.592 nan 8.230 nan 0.000 0.441 665 S N -1.629 114.171 115.700 0.166 0.000 2.419 665 S HA -0.175 4.261 4.470 -0.057 0.000 0.233 665 S C 1.884 176.536 174.600 0.086 0.000 1.016 665 S CA 1.322 59.590 58.200 0.115 0.000 0.974 665 S CB -0.962 62.264 63.200 0.044 0.000 0.786 665 S HN 0.595 nan 8.310 nan 0.000 0.492 666 T N -0.009 114.610 114.554 0.107 0.000 3.113 666 T HA 0.117 4.433 4.350 -0.057 0.000 0.263 666 T C 1.432 176.177 174.700 0.076 0.000 1.143 666 T CA 0.693 62.850 62.100 0.095 0.000 1.090 666 T CB -0.360 68.584 68.868 0.128 0.000 0.922 666 T HN 0.690 nan 8.240 nan 0.000 0.521 667 V N -3.172 116.803 119.914 0.102 0.000 3.477 667 V HA 0.429 4.515 4.120 -0.057 0.000 0.297 667 V C 1.985 178.120 176.094 0.068 0.000 1.433 667 V CA -0.720 61.638 62.300 0.096 0.000 1.052 667 V CB -0.209 31.703 31.823 0.148 0.000 0.895 667 V HN 0.152 nan 8.190 nan 0.000 0.438 668 K N 2.010 122.404 120.400 -0.011 0.000 2.052 668 K HA -0.215 4.071 4.320 -0.057 0.000 0.215 668 K C 1.189 177.703 176.600 -0.144 0.000 1.053 668 K CA 2.628 58.761 56.287 -0.257 0.000 0.934 668 K CB -0.249 32.054 32.500 -0.328 0.000 0.717 668 K HN 0.669 nan 8.250 nan 0.000 0.450 669 N N -0.151 118.502 118.700 -0.079 0.000 2.251 669 N HA 0.136 4.842 4.740 -0.057 0.000 0.217 669 N C -0.671 174.819 175.510 -0.032 0.000 1.124 669 N CA -0.560 52.458 53.050 -0.053 0.000 0.843 669 N CB 0.857 39.314 38.487 -0.050 0.000 1.024 669 N HN 0.144 nan 8.380 nan 0.000 0.501 670 A N 0.401 123.208 122.820 -0.022 0.000 2.386 670 A HA 0.083 4.369 4.320 -0.057 0.000 0.248 670 A C 0.733 178.305 177.584 -0.020 0.000 1.082 670 A CA -0.270 51.756 52.037 -0.019 0.000 0.789 670 A CB 0.446 19.441 19.000 -0.009 0.000 1.025 670 A HN 0.143 nan 8.150 nan 0.000 0.490 671 D N 0.009 120.397 120.400 -0.021 0.000 2.144 671 D HA -0.031 4.575 4.640 -0.057 0.000 0.200 671 D C 0.766 177.051 176.300 -0.025 0.000 0.978 671 D CA 1.422 55.410 54.000 -0.020 0.000 0.833 671 D CB 0.154 40.944 40.800 -0.016 0.000 0.961 671 D HN 0.507 nan 8.370 nan 0.000 0.470 672 R N -0.251 120.233 120.500 -0.028 0.000 2.626 672 R HA 0.509 4.815 4.340 -0.057 0.000 0.274 672 R C -1.415 174.857 176.300 -0.047 0.000 1.031 672 R CA -0.542 55.534 56.100 -0.041 0.000 0.898 672 R CB 1.785 32.068 30.300 -0.028 0.000 1.222 672 R HN -0.121 nan 8.270 nan 0.000 0.455 673 I N 4.868 125.387 120.570 -0.085 0.000 2.406 673 I HA 0.353 4.489 4.170 -0.057 0.000 0.290 673 I C -0.237 175.831 176.117 -0.080 0.000 0.999 673 I CA -0.875 60.370 61.300 -0.092 0.000 1.124 673 I CB 1.747 39.621 38.000 -0.210 0.000 1.289 673 I HN 0.348 nan 8.210 nan 0.000 0.441 674 I N 7.197 127.748 120.570 -0.032 0.000 2.336 674 I HA 0.303 4.439 4.170 -0.057 0.000 0.292 674 I C -0.042 176.082 176.117 0.012 0.000 0.991 674 I CA -0.657 60.631 61.300 -0.021 0.000 1.227 674 I CB 1.591 39.577 38.000 -0.024 0.000 1.366 674 I HN 0.132 nan 8.210 nan 0.000 0.466 675 V N 7.187 127.113 119.914 0.021 0.000 2.347 675 V HA 0.416 4.502 4.120 -0.057 0.000 0.280 675 V C 0.405 176.528 176.094 0.049 0.000 1.021 675 V CA -0.544 61.798 62.300 0.069 0.000 0.847 675 V CB 1.481 33.369 31.823 0.109 0.000 0.990 675 V HN 0.599 nan 8.190 nan 0.000 0.444 676 M N 4.140 123.773 119.600 0.056 0.000 2.300 676 M HA 0.608 5.054 4.480 -0.057 0.000 0.348 676 M C -0.522 175.811 176.300 0.055 0.000 1.151 676 M CA -0.405 54.918 55.300 0.040 0.000 1.046 676 M CB 1.782 34.399 32.600 0.029 0.000 1.647 676 M HN 0.702 nan 8.290 nan 0.000 0.451 677 E N 2.224 122.448 120.200 0.040 0.000 2.287 677 E HA 0.288 4.604 4.350 -0.057 0.000 0.274 677 E C -1.138 175.481 176.600 0.032 0.000 0.896 677 E CA -0.380 56.045 56.400 0.041 0.000 0.788 677 E CB 1.086 30.807 29.700 0.034 0.000 1.244 677 E HN 0.542 nan 8.360 nan 0.000 0.408 678 K N 3.358 123.780 120.400 0.037 0.000 3.035 678 K HA -0.259 4.027 4.320 -0.057 0.000 0.262 678 K C 0.645 177.265 176.600 0.034 0.000 1.024 678 K CA 0.994 57.302 56.287 0.034 0.000 0.748 678 K CB -1.579 30.935 32.500 0.024 0.000 1.247 678 K HN 1.052 nan 8.250 nan 0.000 0.482 679 G N -0.694 108.129 108.800 0.038 0.000 2.176 679 G HA2 -0.293 3.633 3.960 -0.057 0.000 0.232 679 G HA3 -0.293 3.633 3.960 -0.057 0.000 0.232 679 G C -0.209 174.700 174.900 0.015 0.000 0.986 679 G CA 0.474 45.596 45.100 0.036 0.000 0.643 679 G HN 0.279 nan 8.290 nan 0.000 0.522 680 K N -0.131 120.275 120.400 0.010 0.000 2.371 680 K HA 0.601 4.887 4.320 -0.057 0.000 0.251 680 K C -0.068 176.529 176.600 -0.005 0.000 0.934 680 K CA -1.096 55.190 56.287 -0.001 0.000 0.798 680 K CB 2.163 34.666 32.500 0.005 0.000 1.204 680 K HN 0.124 nan 8.250 nan 0.000 0.427 681 I N 3.306 123.865 120.570 -0.019 0.000 2.471 681 I HA -0.076 4.060 4.170 -0.057 0.000 0.294 681 I C 1.243 177.357 176.117 -0.005 0.000 1.123 681 I CA -0.049 61.240 61.300 -0.018 0.000 1.336 681 I CB 0.363 38.343 38.000 -0.034 0.000 1.430 681 I HN 0.458 nan 8.210 nan 0.000 0.533 682 V N 5.597 125.514 119.914 0.006 0.000 2.535 682 V HA 0.006 4.092 4.120 -0.057 0.000 0.246 682 V C 0.855 176.954 176.094 0.007 0.000 1.045 682 V CA 1.391 63.696 62.300 0.009 0.000 1.058 682 V CB -0.277 31.556 31.823 0.018 0.000 0.689 682 V HN 0.713 nan 8.190 nan 0.000 0.461 683 E N -0.613 119.592 120.200 0.008 0.000 2.367 683 E HA 0.622 4.938 4.350 -0.057 0.000 0.273 683 E C -1.174 175.412 176.600 -0.024 0.000 0.903 683 E CA -0.606 55.792 56.400 -0.003 0.000 0.764 683 E CB 2.259 31.967 29.700 0.013 0.000 1.252 683 E HN 0.465 nan 8.360 nan 0.000 0.446 684 Q N 0.321 120.096 119.800 -0.042 0.000 2.435 684 Q HA 0.801 5.107 4.340 -0.057 0.000 0.282 684 Q C -0.589 175.364 176.000 -0.079 0.000 1.020 684 Q CA -1.086 54.679 55.803 -0.063 0.000 0.820 684 Q CB 2.557 31.269 28.738 -0.042 0.000 1.436 684 Q HN 0.692 nan 8.270 nan 0.000 0.395 685 G N 1.023 109.760 108.800 -0.105 0.000 2.343 685 G HA2 0.163 4.089 3.960 -0.057 0.000 0.289 685 G HA3 0.163 4.089 3.960 -0.057 0.000 0.289 685 G C -1.689 173.131 174.900 -0.133 0.000 1.295 685 G CA -1.058 43.979 45.100 -0.104 0.000 0.869 685 G HN 0.497 nan 8.290 nan 0.000 0.522 686 K N -0.959 119.376 120.400 -0.109 0.000 2.107 686 K HA 0.358 4.644 4.320 -0.057 0.000 0.251 686 K C 1.244 177.761 176.600 -0.138 0.000 1.012 686 K CA -0.323 55.909 56.287 -0.091 0.000 0.920 686 K CB 1.224 33.699 32.500 -0.041 0.000 1.033 686 K HN 0.703 nan 8.250 nan 0.000 0.478 687 H N 1.882 120.839 119.070 -0.187 0.000 2.252 687 H HA -0.183 4.338 4.556 -0.058 0.000 0.292 687 H C 1.311 176.567 175.328 -0.120 0.000 1.082 687 H CA 2.139 58.078 56.048 -0.181 0.000 1.229 687 H CB 0.360 30.076 29.762 -0.077 0.000 1.353 687 H HN 0.357 nan 8.280 nan 0.000 0.488 688 K N 0.585 120.995 120.400 0.017 0.000 2.152 688 K HA -0.137 4.149 4.320 -0.057 0.000 0.206 688 K C 2.178 178.731 176.600 -0.078 0.000 1.048 688 K CA 1.632 57.904 56.287 -0.025 0.000 0.933 688 K CB -0.191 32.326 32.500 0.029 0.000 0.721 688 K HN 0.648 nan 8.250 nan 0.000 0.447 689 E N 0.521 120.670 120.200 -0.084 0.000 2.028 689 E HA -0.047 4.269 4.350 -0.057 0.000 0.190 689 E C 2.234 178.777 176.600 -0.094 0.000 0.984 689 E CA 0.609 56.963 56.400 -0.077 0.000 0.800 689 E CB -0.145 29.514 29.700 -0.069 0.000 0.758 689 E HN 0.123 nan 8.360 nan 0.000 0.448 690 L N 0.649 121.779 121.223 -0.156 0.000 2.046 690 L HA -0.184 4.122 4.340 -0.057 0.000 0.208 690 L C 2.492 179.340 176.870 -0.036 0.000 1.077 690 L CA 0.474 55.234 54.840 -0.133 0.000 0.747 690 L CB -0.261 41.600 42.059 -0.329 0.000 0.896 690 L HN 0.153 nan 8.230 nan 0.000 0.432 691 L N -0.167 120.996 121.223 -0.100 0.000 2.217 691 L HA -0.118 4.188 4.340 -0.057 0.000 0.211 691 L C 2.558 179.395 176.870 -0.054 0.000 1.107 691 L CA 1.719 56.501 54.840 -0.096 0.000 0.783 691 L CB -0.482 41.377 42.059 -0.334 0.000 0.919 691 L HN 0.324 nan 8.230 nan 0.000 0.442 692 S N -1.947 113.721 115.700 -0.052 0.000 2.650 692 S HA 0.033 4.469 4.470 -0.057 0.000 0.219 692 S C 0.806 175.401 174.600 -0.008 0.000 0.960 692 S CA -0.165 58.020 58.200 -0.024 0.000 0.925 692 S CB -0.375 62.810 63.200 -0.024 0.000 0.775 692 S HN 0.320 nan 8.310 nan 0.000 0.525 693 E N 2.088 122.288 120.200 -0.001 0.000 2.121 693 E HA 0.345 4.661 4.350 -0.057 0.000 0.255 693 E C -2.205 174.413 176.600 0.030 0.000 0.906 693 E CA -2.537 53.870 56.400 0.011 0.000 0.745 693 E CB 1.673 31.377 29.700 0.006 0.000 1.155 693 E HN 0.120 nan 8.360 nan 0.000 0.424 694 P HA -0.130 nan 4.420 nan 0.000 0.216 694 P C 0.393 177.725 177.300 0.054 0.000 1.150 694 P CA 1.165 64.291 63.100 0.043 0.000 0.843 694 P CB 0.391 32.111 31.700 0.034 0.000 0.787 695 E N -0.426 119.797 120.200 0.038 0.000 2.494 695 E HA 0.030 4.346 4.350 -0.057 0.000 0.193 695 E C 0.474 177.094 176.600 0.034 0.000 1.074 695 E CA -0.076 56.343 56.400 0.031 0.000 0.867 695 E CB -0.115 29.593 29.700 0.014 0.000 0.924 695 E HN 0.324 nan 8.360 nan 0.000 0.502 696 S N 0.125 115.860 115.700 0.059 0.000 2.601 696 S HA 0.102 4.538 4.470 -0.057 0.000 0.271 696 S C 0.902 175.571 174.600 0.115 0.000 1.305 696 S CA -0.748 57.497 58.200 0.075 0.000 1.022 696 S CB 1.659 64.911 63.200 0.087 0.000 0.940 696 S HN 0.114 nan 8.310 nan 0.000 0.525 697 L N 1.661 122.950 121.223 0.111 0.000 2.141 697 L HA 0.069 4.375 4.340 -0.057 0.000 0.209 697 L C 1.991 179.012 176.870 0.252 0.000 1.094 697 L CA 1.657 56.584 54.840 0.146 0.000 0.763 697 L CB -1.368 40.747 42.059 0.093 0.000 0.908 697 L HN 0.918 nan 8.230 nan 0.000 0.437 698 Y N -0.912 119.449 120.300 0.102 0.000 2.200 698 Y HA -0.209 4.308 4.550 -0.055 0.000 0.290 698 Y C 2.876 178.839 175.900 0.106 0.000 1.137 698 Y CA 1.853 60.008 58.100 0.092 0.000 1.163 698 Y CB -0.331 38.141 38.460 0.021 0.000 0.988 698 Y HN 0.294 nan 8.280 nan 0.000 0.518 699 S N -0.877 114.925 115.700 0.170 0.000 2.368 699 S HA -0.262 4.174 4.470 -0.057 0.000 0.224 699 S C 1.992 176.659 174.600 0.112 0.000 1.029 699 S CA 1.354 59.613 58.200 0.097 0.000 0.988 699 S CB -0.902 62.365 63.200 0.110 0.000 0.838 699 S HN 0.695 nan 8.310 nan 0.000 0.462 700 Y N 1.901 122.215 120.300 0.023 0.000 2.128 700 Y HA -0.091 4.427 4.550 -0.054 0.000 0.284 700 Y C 1.837 177.734 175.900 -0.006 0.000 1.154 700 Y CA 1.846 59.954 58.100 0.014 0.000 1.149 700 Y CB -0.430 38.041 38.460 0.020 0.000 0.976 700 Y HN 0.249 nan 8.280 nan 0.000 0.505 701 L N -1.199 120.012 121.223 -0.020 0.000 2.093 701 L HA -0.220 4.086 4.340 -0.057 0.000 0.208 701 L C 2.212 178.979 176.870 -0.171 0.000 1.085 701 L CA 1.573 56.327 54.840 -0.144 0.000 0.755 701 L CB -0.786 41.271 42.059 -0.003 0.000 0.904 701 L HN 0.278 nan 8.230 nan 0.000 0.435 702 Y N 0.453 120.574 120.300 -0.297 0.000 2.421 702 Y HA -0.250 4.267 4.550 -0.054 0.000 0.292 702 Y C 2.648 178.444 175.900 -0.173 0.000 1.136 702 Y CA 1.250 59.193 58.100 -0.262 0.000 1.255 702 Y CB 0.063 38.320 38.460 -0.339 0.000 0.991 702 Y HN 0.160 nan 8.280 nan 0.000 0.552 703 Q N -0.029 119.714 119.800 -0.096 0.000 2.172 703 Q HA -0.070 4.236 4.340 -0.057 0.000 0.200 703 Q C 1.895 177.777 176.000 -0.195 0.000 0.964 703 Q CA 1.476 57.209 55.803 -0.117 0.000 0.855 703 Q CB -0.197 28.492 28.738 -0.081 0.000 0.918 703 Q HN 0.580 nan 8.270 nan 0.000 0.444 704 L N 0.316 121.380 121.223 -0.265 0.000 2.072 704 L HA -0.073 4.233 4.340 -0.057 0.000 0.205 704 L C 0.942 177.696 176.870 -0.192 0.000 1.079 704 L CA 0.384 55.080 54.840 -0.241 0.000 0.752 704 L CB -0.497 41.386 42.059 -0.294 0.000 0.906 704 L HN 0.268 nan 8.230 nan 0.000 0.436 705 Q N 0.470 120.136 119.800 -0.222 0.000 2.300 705 Q HA 0.109 4.415 4.340 -0.057 0.000 0.280 705 Q C -0.140 175.745 176.000 -0.193 0.000 1.033 705 Q CA 0.114 55.798 55.803 -0.198 0.000 0.903 705 Q CB 0.663 29.262 28.738 -0.232 0.000 1.195 705 Q HN 0.128 nan 8.270 nan 0.000 0.386 706 S N 2.409 118.033 115.700 -0.126 0.000 3.432 706 S HA -0.134 4.302 4.470 -0.057 0.000 0.521 706 S C -1.068 173.477 174.600 -0.092 0.000 0.696 706 S CA 0.919 59.060 58.200 -0.098 0.000 1.382 706 S CB -0.932 62.203 63.200 -0.107 0.000 0.981 706 S HN 0.879 nan 8.310 nan 0.000 0.813 707 D N 0.000 120.358 120.400 -0.069 0.000 6.856 707 D HA 0.000 4.606 4.640 -0.057 0.000 0.175 707 D CA 0.000 53.965 54.000 -0.057 0.000 0.868 707 D CB 0.000 40.764 40.800 -0.061 0.000 0.688 707 D HN 0.000 nan 8.370 nan 0.000 0.683