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_D DATA FIRST_RESID 467 DATA SEQUENCE DITFRNIRFR YKPDSPVILD NINLSIKQGE VIGIVGRSGS GKSTLTKLIQ DATA SEQUENCE RFYIPENGQV LIDGHDLALA DPNWLRRQVG VVLQDNVLLN RSIIDNISLA DATA SEQUENCE NPGMSVEKVI YAAKLAGAHD FISELREGYN TIVGEQGAGL SGGQRQRIAI DATA SEQUENCE ARALVNNPKI 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 40.802 40.800 0.004 0.000 0.688 468 I N 0.521 121.099 120.570 0.013 0.000 2.498 468 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 468 I C -0.634 175.475 176.117 -0.013 0.000 1.032 468 I CA -0.321 60.970 61.300 -0.015 0.000 1.073 468 I CB 2.317 40.326 38.000 0.015 0.000 1.251 468 I HN 0.042 nan 8.210 nan 0.000 0.426 469 T N 5.698 120.189 114.554 -0.104 0.000 2.848 469 T HA 0.555 4.905 4.350 -0.000 0.000 0.285 469 T C -0.912 173.658 174.700 -0.216 0.000 0.995 469 T CA -0.357 61.707 62.100 -0.060 0.000 0.970 469 T CB 0.854 69.703 68.868 -0.032 0.000 0.976 469 T HN 0.120 nan 8.240 nan 0.000 0.441 470 F N 2.898 122.851 119.950 0.004 0.000 2.375 470 F HA 0.490 5.016 4.527 -0.001 0.000 0.361 470 F C 0.969 176.773 175.800 0.006 0.000 1.117 470 F CA -0.851 57.151 58.000 0.004 0.000 1.037 470 F CB 1.113 40.114 39.000 0.001 0.000 1.192 470 F HN 0.118 nan 8.300 nan 0.000 0.452 471 R N 3.310 123.885 120.500 0.125 0.000 2.310 471 R HA 0.250 4.590 4.340 -0.000 0.000 0.324 471 R C -0.373 175.983 176.300 0.092 0.000 0.955 471 R CA -0.728 55.425 56.100 0.088 0.000 0.830 471 R CB 0.897 31.221 30.300 0.040 0.000 1.154 471 R HN 0.635 nan 8.270 nan 0.000 0.458 472 N N 2.533 121.286 118.700 0.088 0.000 2.686 472 N HA -0.202 4.538 4.740 -0.000 0.000 0.261 472 N C -0.493 175.072 175.510 0.092 0.000 1.001 472 N CA 0.875 53.970 53.050 0.074 0.000 0.764 472 N CB -0.535 37.983 38.487 0.052 0.000 0.898 472 N HN 0.504 nan 8.380 nan 0.000 0.544 473 I N 0.627 121.272 120.570 0.125 0.000 2.379 473 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 473 I C 1.170 177.361 176.117 0.122 0.000 1.063 473 I CA 0.143 61.533 61.300 0.150 0.000 1.351 473 I CB 0.664 38.808 38.000 0.240 0.000 1.410 473 I HN 0.074 nan 8.210 nan 0.000 0.505 474 R N 6.645 127.220 120.500 0.125 0.000 2.387 474 R HA 0.490 4.830 4.340 -0.000 0.000 0.314 474 R C -1.835 174.574 176.300 0.181 0.000 0.958 474 R CA -0.509 55.659 56.100 0.114 0.000 0.846 474 R CB 1.366 31.707 30.300 0.067 0.000 1.147 474 R HN 0.409 nan 8.270 nan 0.000 0.447 475 F N 4.750 124.688 119.950 -0.020 0.000 2.569 475 F HA 0.493 5.020 4.527 -0.000 0.000 0.312 475 F C -1.221 174.524 175.800 -0.092 0.000 1.109 475 F CA -0.742 57.217 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 0.567 nan 8.300 nan 0.000 0.446 476 R N 3.986 123.797 120.500 -1.149 0.000 2.725 476 R HA 0.403 4.743 4.340 -0.000 0.000 0.277 476 R C -1.051 174.504 176.300 -1.242 0.000 0.987 476 R CA -0.658 54.919 56.100 -0.872 0.000 0.901 476 R CB 1.151 31.238 30.300 -0.356 0.000 1.207 476 R HN 0.696 nan 8.270 nan 0.000 0.463 477 Y N 0.871 120.735 120.300 -0.726 0.000 2.286 477 Y HA 0.191 4.741 4.550 -0.000 0.000 0.293 477 Y C 0.527 176.301 175.900 -0.211 0.000 1.124 477 Y CA 1.155 58.957 58.100 -0.497 0.000 1.178 477 Y CB 0.513 38.818 38.460 -0.259 0.000 1.010 477 Y HN 0.272 nan 8.280 nan 0.000 0.536 478 K N -1.228 119.169 120.400 -0.006 0.000 2.400 478 K HA 0.240 4.560 4.320 -0.000 0.000 0.246 478 K C -2.125 174.461 176.600 -0.024 0.000 0.995 478 K CA -1.868 54.432 56.287 0.022 0.000 0.840 478 K CB 1.607 34.134 32.500 0.044 0.000 1.293 478 K HN -0.308 nan 8.250 nan 0.000 0.445 479 P HA -0.171 nan 4.420 nan 0.000 0.215 479 P C -0.260 177.028 177.300 -0.019 0.000 1.163 479 P CA 1.579 64.673 63.100 -0.010 0.000 0.894 479 P CB 0.206 31.911 31.700 0.008 0.000 0.791 480 D N -1.409 118.985 120.400 -0.011 0.000 2.895 480 D HA 0.116 4.756 4.640 -0.000 0.000 0.258 480 D C 0.069 176.360 176.300 -0.015 0.000 1.311 480 D CA 0.034 54.027 54.000 -0.012 0.000 0.843 480 D CB -0.350 40.447 40.800 -0.004 0.000 1.055 480 D HN 0.154 nan 8.370 nan 0.000 0.486 481 S N -0.893 114.791 115.700 -0.026 0.000 2.681 481 S HA 0.781 5.251 4.470 -0.000 0.000 0.299 481 S C -2.692 171.889 174.600 -0.031 0.000 1.113 481 S CA -1.567 56.619 58.200 -0.023 0.000 1.013 481 S CB 1.798 64.990 63.200 -0.014 0.000 1.076 481 S HN -0.212 nan 8.310 nan 0.000 0.534 482 P HA 0.202 nan 4.420 nan 0.000 0.268 482 P C -0.784 176.505 177.300 -0.020 0.000 1.204 482 P CA -0.476 62.617 63.100 -0.011 0.000 0.768 482 P CB 0.256 31.957 31.700 0.003 0.000 0.842 483 V N 5.319 125.219 119.914 -0.023 0.000 2.458 483 V HA -0.085 4.034 4.120 -0.000 0.000 0.287 483 V C 1.704 177.806 176.094 0.012 0.000 1.009 483 V CA 0.625 62.908 62.300 -0.028 0.000 1.091 483 V CB -0.395 31.421 31.823 -0.012 0.000 0.960 483 V HN 0.490 nan 8.190 nan 0.000 0.476 484 I N 5.046 125.633 120.570 0.028 0.000 2.429 484 I HA 0.114 4.284 4.170 -0.000 0.000 0.247 484 I C 0.769 176.953 176.117 0.111 0.000 1.099 484 I CA 1.255 62.621 61.300 0.110 0.000 1.422 484 I CB -0.196 37.943 38.000 0.231 0.000 1.112 484 I HN 0.389 nan 8.210 nan 0.000 0.430 485 L N 1.608 122.908 121.223 0.129 0.000 2.319 485 L HA 0.381 4.720 4.340 -0.000 0.000 0.281 485 L C -0.840 176.076 176.870 0.076 0.000 1.005 485 L CA -0.530 54.369 54.840 0.098 0.000 0.828 485 L CB 1.814 43.942 42.059 0.115 0.000 1.227 485 L HN -0.026 nan 8.230 nan 0.000 0.415 486 D N 3.848 124.276 120.400 0.046 0.000 2.344 486 D HA 0.150 4.789 4.640 -0.000 0.000 0.239 486 D C 0.272 176.591 176.300 0.032 0.000 1.064 486 D CA -0.138 53.885 54.000 0.038 0.000 0.829 486 D CB 0.859 41.675 40.800 0.026 0.000 1.129 486 D HN 0.412 nan 8.370 nan 0.000 0.506 487 N N 3.614 122.338 118.700 0.041 0.000 2.705 487 N HA -0.166 4.573 4.740 -0.000 0.000 0.255 487 N C -0.696 174.833 175.510 0.032 0.000 1.008 487 N CA 0.297 53.370 53.050 0.038 0.000 0.742 487 N CB -0.665 37.839 38.487 0.028 0.000 0.906 487 N HN 0.469 nan 8.380 nan 0.000 0.541 488 I N 1.097 121.688 120.570 0.035 0.000 2.496 488 I HA 0.101 4.271 4.170 -0.000 0.000 0.285 488 I C 0.564 176.713 176.117 0.053 0.000 1.080 488 I CA 0.246 61.548 61.300 0.004 0.000 1.404 488 I CB 0.661 38.617 38.000 -0.074 0.000 1.403 488 I HN 0.156 nan 8.210 nan 0.000 0.539 489 N N 6.975 125.696 118.700 0.034 0.000 2.531 489 N HA 0.426 5.165 4.740 -0.000 0.000 0.268 489 N C -1.345 174.206 175.510 0.067 0.000 1.023 489 N CA -0.431 52.663 53.050 0.074 0.000 0.896 489 N CB 2.631 41.148 38.487 0.051 0.000 1.233 489 N HN 0.338 nan 8.380 nan 0.000 0.512 490 L N 1.276 122.588 121.223 0.148 0.000 2.436 490 L HA 0.484 4.823 4.340 -0.000 0.000 0.268 490 L C -0.881 176.106 176.870 0.195 0.000 0.974 490 L CA -0.272 54.652 54.840 0.140 0.000 0.826 490 L CB 2.096 44.200 42.059 0.076 0.000 1.291 490 L HN 0.250 nan 8.230 nan 0.000 0.406 491 S N 5.694 121.463 115.700 0.114 0.000 2.667 491 S HA 0.604 5.074 4.470 -0.000 0.000 0.304 491 S C -0.417 174.227 174.600 0.072 0.000 1.135 491 S CA -0.328 57.925 58.200 0.088 0.000 1.125 491 S CB 0.414 63.645 63.200 0.051 0.000 0.996 491 S HN 0.446 nan 8.310 nan 0.000 0.474 492 I N 2.945 123.566 120.570 0.085 0.000 2.325 492 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 492 I C 0.493 176.633 176.117 0.038 0.000 1.019 492 I CA -0.485 60.852 61.300 0.062 0.000 1.302 492 I CB 0.821 38.869 38.000 0.080 0.000 1.401 492 I HN 0.355 nan 8.210 nan 0.000 0.485 493 K N 4.707 125.122 120.400 0.025 0.000 2.202 493 K HA 0.111 4.431 4.320 -0.000 0.000 0.264 493 K C 0.003 176.611 176.600 0.013 0.000 1.010 493 K CA -0.393 55.903 56.287 0.016 0.000 0.940 493 K CB 0.639 33.145 32.500 0.010 0.000 0.983 493 K HN 0.486 nan 8.250 nan 0.000 0.475 494 Q N 1.215 121.021 119.800 0.010 0.000 2.255 494 Q HA 0.104 4.444 4.340 -0.000 0.000 0.280 494 Q C 0.434 176.437 176.000 0.004 0.000 1.068 494 Q CA 1.320 57.128 55.803 0.009 0.000 0.911 494 Q CB 0.234 28.977 28.738 0.010 0.000 1.157 494 Q HN 0.848 nan 8.270 nan 0.000 0.380 495 G N 3.023 111.824 108.800 0.001 0.000 2.175 495 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.244 495 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.244 495 G C -0.044 174.852 174.900 -0.007 0.000 0.982 495 G CA 0.187 45.284 45.100 -0.004 0.000 0.641 495 G HN 0.659 nan 8.290 nan 0.000 0.527 496 E N 0.217 120.415 120.200 -0.003 0.000 2.373 496 E HA 0.443 4.793 4.350 -0.000 0.000 0.267 496 E C -0.015 176.578 176.600 -0.011 0.000 1.032 496 E CA -0.432 55.965 56.400 -0.004 0.000 0.889 496 E CB 0.865 30.567 29.700 0.003 0.000 0.984 496 E HN 0.134 nan 8.360 nan 0.000 0.425 497 V N 6.978 126.881 119.914 -0.018 0.000 2.311 497 V HA 0.296 4.416 4.120 -0.000 0.000 0.275 497 V C 0.035 176.118 176.094 -0.018 0.000 1.022 497 V CA -0.428 61.855 62.300 -0.029 0.000 0.830 497 V CB 0.692 32.489 31.823 -0.044 0.000 1.012 497 V HN 0.600 nan 8.190 nan 0.000 0.452 498 I N 4.011 124.576 120.570 -0.008 0.000 2.378 498 I HA 0.763 4.932 4.170 -0.000 0.000 0.291 498 I C 0.657 176.779 176.117 0.009 0.000 0.992 498 I CA -0.243 61.058 61.300 0.000 0.000 1.154 498 I CB 1.317 39.324 38.000 0.012 0.000 1.315 498 I HN 0.670 nan 8.210 nan 0.000 0.448 499 G N 7.869 116.675 108.800 0.010 0.000 2.377 499 G HA2 0.600 4.560 3.960 -0.000 0.000 0.299 499 G HA3 0.600 4.560 3.960 -0.000 0.000 0.299 499 G C -0.755 174.164 174.900 0.031 0.000 1.150 499 G CA -0.551 44.568 45.100 0.032 0.000 0.847 499 G HN 0.577 nan 8.290 nan 0.000 0.501 500 I N 2.174 122.769 120.570 0.041 0.000 2.410 500 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 500 I C -0.109 176.033 176.117 0.043 0.000 1.009 500 I CA -0.944 60.374 61.300 0.030 0.000 1.111 500 I CB 1.712 39.719 38.000 0.012 0.000 1.262 500 I HN 0.366 nan 8.210 nan 0.000 0.443 501 V N 2.629 122.591 119.914 0.079 0.000 3.001 501 V HA 1.128 5.248 4.120 -0.000 0.000 0.314 501 V C -0.133 176.036 176.094 0.126 0.000 1.099 501 V CA -0.404 61.968 62.300 0.119 0.000 0.989 501 V CB 1.763 33.730 31.823 0.240 0.000 1.040 501 V HN 0.967 nan 8.190 nan 0.000 0.434 502 G N 1.583 110.478 108.800 0.158 0.000 2.339 502 G HA2 0.316 4.275 3.960 -0.000 0.000 0.302 502 G HA3 0.316 4.275 3.960 -0.000 0.000 0.302 502 G C -1.112 173.930 174.900 0.236 0.000 1.425 502 G CA -1.173 44.029 45.100 0.171 0.000 0.899 502 G HN 0.925 nan 8.290 nan 0.000 0.619 503 R N -0.055 120.554 120.500 0.181 0.000 2.758 503 R HA 0.304 4.644 4.340 -0.000 0.000 0.263 503 R C 1.058 177.466 176.300 0.180 0.000 1.010 503 R CA 0.502 56.694 56.100 0.154 0.000 1.114 503 R CB 0.458 30.821 30.300 0.105 0.000 0.985 503 R HN 0.552 nan 8.270 nan 0.000 0.439 504 S N 0.503 116.272 115.700 0.115 0.000 2.537 504 S HA 0.200 4.670 4.470 -0.000 0.000 0.286 504 S C 1.112 175.766 174.600 0.091 0.000 1.299 504 S CA 0.863 59.131 58.200 0.113 0.000 1.067 504 S CB 0.301 63.511 63.200 0.017 0.000 0.864 504 S HN 0.807 nan 8.310 nan 0.000 0.494 505 G N 2.997 111.858 108.800 0.102 0.000 2.157 505 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.248 505 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.248 505 G C 0.694 175.641 174.900 0.079 0.000 0.979 505 G CA 0.646 45.791 45.100 0.076 0.000 0.650 505 G HN 1.541 nan 8.290 nan 0.000 0.529 506 S N -0.433 115.321 115.700 0.090 0.000 2.593 506 S HA 0.444 4.914 4.470 -0.000 0.000 0.217 506 S C 1.919 176.563 174.600 0.072 0.000 0.966 506 S CA 1.130 59.377 58.200 0.077 0.000 0.914 506 S CB 0.430 63.678 63.200 0.081 0.000 0.776 506 S HN 2.313 nan 8.310 nan 0.000 0.523 507 G N 1.448 110.300 108.800 0.087 0.000 2.131 507 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.201 507 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.201 507 G C 0.617 175.551 174.900 0.056 0.000 1.000 507 G CA 0.242 45.395 45.100 0.089 0.000 0.680 507 G HN 0.493 nan 8.290 nan 0.000 0.514 508 K N 0.628 121.060 120.400 0.054 0.000 2.026 508 K HA -0.051 4.268 4.320 -0.000 0.000 0.208 508 K C 2.842 179.466 176.600 0.039 0.000 1.048 508 K CA 1.896 58.199 56.287 0.027 0.000 0.929 508 K CB -0.229 32.279 32.500 0.013 0.000 0.713 508 K HN 0.621 nan 8.250 nan 0.000 0.439 509 S N 0.059 115.802 115.700 0.073 0.000 2.470 509 S HA -0.035 4.434 4.470 -0.000 0.000 0.225 509 S C 1.948 176.624 174.600 0.126 0.000 1.006 509 S CA 0.958 59.217 58.200 0.099 0.000 0.934 509 S CB -0.205 63.062 63.200 0.112 0.000 0.778 509 S HN 0.100 nan 8.310 nan 0.000 0.517 510 T N 3.057 117.689 114.554 0.131 0.000 2.708 510 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 510 T C 1.604 176.299 174.700 -0.007 0.000 1.037 510 T CA 1.461 63.623 62.100 0.104 0.000 1.146 510 T CB -0.680 68.281 68.868 0.156 0.000 0.865 510 T HN 0.260 nan 8.240 nan 0.000 0.435 511 L N 1.392 122.602 121.223 -0.022 0.000 2.021 511 L HA -0.203 4.136 4.340 -0.000 0.000 0.215 511 L C 2.842 179.750 176.870 0.063 0.000 1.074 511 L CA 2.387 57.179 54.840 -0.081 0.000 0.760 511 L CB -1.022 40.931 42.059 -0.178 0.000 0.889 511 L HN 0.519 nan 8.230 nan 0.000 0.433 512 T N -4.533 110.068 114.554 0.079 0.000 2.985 512 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 512 T C 1.895 176.660 174.700 0.109 0.000 1.076 512 T CA 0.886 63.056 62.100 0.116 0.000 1.135 512 T CB -0.342 68.589 68.868 0.105 0.000 0.890 512 T HN 0.304 nan 8.240 nan 0.000 0.480 513 K N 0.831 121.313 120.400 0.136 0.000 2.211 513 K HA 0.097 4.416 4.320 -0.000 0.000 0.204 513 K C 2.088 178.721 176.600 0.055 0.000 1.047 513 K CA 1.075 57.487 56.287 0.208 0.000 0.935 513 K CB -0.374 32.335 32.500 0.348 0.000 0.728 513 K HN 0.395 nan 8.250 nan 0.000 0.452 514 L N 0.410 121.628 121.223 -0.008 0.000 2.313 514 L HA -0.059 4.281 4.340 -0.000 0.000 0.214 514 L C 1.982 178.816 176.870 -0.060 0.000 1.119 514 L CA 0.581 55.388 54.840 -0.056 0.000 0.809 514 L CB -0.187 41.858 42.059 -0.024 0.000 0.933 514 L HN 0.136 nan 8.230 nan 0.000 0.449 515 I N -0.698 119.861 120.570 -0.019 0.000 2.761 515 I HA -0.194 3.975 4.170 -0.000 0.000 0.261 515 I C 1.997 178.026 176.117 -0.147 0.000 1.198 515 I CA 0.986 62.243 61.300 -0.071 0.000 1.482 515 I CB -0.019 37.990 38.000 0.016 0.000 1.100 515 I HN 0.302 nan 8.210 nan 0.000 0.445 516 Q N 0.130 119.784 119.800 -0.243 0.000 2.319 516 Q HA 0.181 4.521 4.340 -0.000 0.000 0.209 516 Q C 0.330 176.000 176.000 -0.550 0.000 0.884 516 Q CA -0.172 55.353 55.803 -0.464 0.000 0.938 516 Q CB 0.531 28.810 28.738 -0.765 0.000 1.098 516 Q HN 0.173 nan 8.270 nan 0.000 0.517 517 R N 0.059 120.353 120.500 -0.344 0.000 3.422 517 R HA -0.188 4.151 4.340 -0.000 0.000 0.267 517 R C -0.507 175.679 176.300 -0.190 0.000 1.074 517 R CA -0.018 55.965 56.100 -0.196 0.000 0.718 517 R CB -1.505 28.726 30.300 -0.115 0.000 1.157 517 R HN 0.245 nan 8.270 nan 0.000 0.440 518 F N -0.977 118.935 119.950 -0.064 0.000 2.365 518 F HA 0.035 4.562 4.527 -0.000 0.000 0.300 518 F C 0.865 176.373 175.800 -0.486 0.000 1.090 518 F CA 1.044 58.901 58.000 -0.238 0.000 1.408 518 F CB -0.036 38.833 39.000 -0.219 0.000 1.060 518 F HN 0.113 nan 8.300 nan 0.000 0.534 519 Y N -1.161 119.219 120.300 0.134 0.000 2.553 519 Y HA 0.521 5.071 4.550 -0.001 0.000 0.347 519 Y C -0.149 175.770 175.900 0.030 0.000 1.019 519 Y CA -2.250 55.917 58.100 0.112 0.000 1.032 519 Y CB 1.606 40.120 38.460 0.092 0.000 1.284 519 Y HN -0.263 nan 8.280 nan 0.000 0.466 520 I N 1.082 121.823 120.570 0.285 0.000 2.441 520 I HA 0.693 4.863 4.170 -0.000 0.000 0.295 520 I C -2.713 173.574 176.117 0.284 0.000 0.994 520 I CA -2.351 59.061 61.300 0.187 0.000 1.144 520 I CB 1.561 39.638 38.000 0.129 0.000 1.314 520 I HN 0.253 nan 8.210 nan 0.000 0.445 521 P HA 0.135 nan 4.420 nan 0.000 0.274 521 P C -0.055 177.359 177.300 0.191 0.000 1.237 521 P CA -0.242 63.041 63.100 0.304 0.000 0.793 521 P CB 0.910 32.730 31.700 0.201 0.000 0.977 522 E N 0.599 120.891 120.200 0.154 0.000 2.435 522 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 522 E C 0.225 176.867 176.600 0.068 0.000 1.029 522 E CA 0.082 56.531 56.400 0.083 0.000 0.865 522 E CB 0.257 29.980 29.700 0.037 0.000 0.833 522 E HN 0.400 nan 8.360 nan 0.000 0.510 523 N N -0.230 118.520 118.700 0.083 0.000 2.308 523 N HA 0.352 5.091 4.740 -0.000 0.000 0.283 523 N C -0.309 175.247 175.510 0.076 0.000 1.105 523 N CA 0.409 53.499 53.050 0.067 0.000 0.840 523 N CB 2.032 40.552 38.487 0.056 0.000 1.633 523 N HN 0.197 nan 8.380 nan 0.000 0.476 524 G N 1.575 110.410 108.800 0.059 0.000 2.741 524 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.222 524 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.222 524 G C -1.595 173.333 174.900 0.045 0.000 1.364 524 G CA -0.369 44.764 45.100 0.056 0.000 0.866 524 G HN 0.732 nan 8.290 nan 0.000 0.555 525 Q N -1.928 117.890 119.800 0.030 0.000 2.416 525 Q HA 0.678 5.018 4.340 -0.000 0.000 0.281 525 Q C -0.657 175.306 176.000 -0.061 0.000 1.067 525 Q CA -0.943 54.857 55.803 -0.006 0.000 0.809 525 Q CB 2.514 31.243 28.738 -0.016 0.000 1.418 525 Q HN 0.916 nan 8.270 nan 0.000 0.411 526 V N 2.052 121.888 119.914 -0.131 0.000 2.398 526 V HA 0.571 4.690 4.120 -0.000 0.000 0.286 526 V C -0.811 175.159 176.094 -0.207 0.000 1.026 526 V CA -0.633 61.477 62.300 -0.316 0.000 0.868 526 V CB 0.896 32.446 31.823 -0.456 0.000 0.982 526 V HN 0.559 nan 8.190 nan 0.000 0.443 527 L N 5.519 126.616 121.223 -0.209 0.000 2.354 527 L HA 0.647 4.987 4.340 -0.000 0.000 0.269 527 L C -0.478 176.357 176.870 -0.059 0.000 1.005 527 L CA -0.184 54.600 54.840 -0.092 0.000 0.819 527 L CB 2.016 44.031 42.059 -0.073 0.000 1.311 527 L HN 0.464 nan 8.230 nan 0.000 0.423 528 I N 1.594 122.205 120.570 0.069 0.000 2.439 528 I HA 0.228 4.398 4.170 -0.000 0.000 0.285 528 I C -0.388 175.870 176.117 0.235 0.000 1.021 528 I CA -0.444 60.945 61.300 0.149 0.000 1.091 528 I CB 1.590 39.721 38.000 0.219 0.000 1.242 528 I HN 0.681 nan 8.210 nan 0.000 0.439 529 D N 5.257 125.725 120.400 0.113 0.000 2.702 529 D HA -0.219 4.421 4.640 -0.000 0.000 0.233 529 D C 1.111 177.310 176.300 -0.169 0.000 1.164 529 D CA 1.819 55.851 54.000 0.052 0.000 0.638 529 D CB -0.515 40.398 40.800 0.187 0.000 1.041 529 D HN 1.093 nan 8.370 nan 0.000 0.422 530 G N -1.017 107.682 108.800 -0.169 0.000 2.241 530 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.244 530 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.244 530 G C 0.111 174.819 174.900 -0.321 0.000 0.998 530 G CA 0.233 45.170 45.100 -0.273 0.000 0.621 530 G HN 0.664 nan 8.290 nan 0.000 0.519 531 H N 1.456 120.495 119.070 -0.051 0.000 2.668 531 H HA 0.487 5.042 4.556 -0.000 0.000 0.303 531 H C -0.045 175.235 175.328 -0.079 0.000 1.074 531 H CA -0.196 55.772 56.048 -0.133 0.000 1.406 531 H CB 1.190 30.749 29.762 -0.338 0.000 1.442 531 H HN 0.164 nan 8.280 nan 0.000 0.482 532 D N 3.385 123.791 120.400 0.010 0.000 2.401 532 D HA -0.055 4.585 4.640 -0.000 0.000 0.254 532 D C 0.874 177.178 176.300 0.007 0.000 1.192 532 D CA 0.169 54.165 54.000 -0.006 0.000 0.885 532 D CB 0.894 41.682 40.800 -0.020 0.000 1.147 532 D HN 0.566 nan 8.370 nan 0.000 0.478 533 L N 3.563 124.792 121.223 0.011 0.000 2.291 533 L HA -0.074 4.266 4.340 -0.000 0.000 0.214 533 L C 2.433 179.309 176.870 0.011 0.000 1.120 533 L CA 0.744 55.602 54.840 0.030 0.000 0.799 533 L CB -0.354 41.707 42.059 0.004 0.000 0.925 533 L HN 0.471 nan 8.230 nan 0.000 0.446 534 A N 0.547 123.367 122.820 -0.000 0.000 1.940 534 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 534 A C 2.018 179.603 177.584 0.002 0.000 1.176 534 A CA 1.743 53.783 52.037 0.006 0.000 0.631 534 A CB -0.403 18.602 19.000 0.009 0.000 0.814 534 A HN 0.395 nan 8.150 nan 0.000 0.446 535 L N -1.172 120.045 121.223 -0.011 0.000 2.590 535 L HA 0.360 4.700 4.340 -0.000 0.000 0.227 535 L C 1.288 178.132 176.870 -0.044 0.000 1.099 535 L CA 0.522 55.348 54.840 -0.024 0.000 0.872 535 L CB -0.309 41.731 42.059 -0.032 0.000 1.088 535 L HN 0.275 nan 8.230 nan 0.000 0.479 536 A N -0.034 122.761 122.820 -0.041 0.000 2.425 536 A HA 0.031 4.351 4.320 -0.000 0.000 0.242 536 A C 0.193 177.768 177.584 -0.014 0.000 1.077 536 A CA -0.193 51.797 52.037 -0.078 0.000 0.781 536 A CB -0.004 18.992 19.000 -0.006 0.000 1.020 536 A HN 0.230 nan 8.150 nan 0.000 0.494 537 D N 1.851 122.231 120.400 -0.035 0.000 2.417 537 D HA 0.123 4.763 4.640 -0.000 0.000 0.250 537 D C -1.526 174.856 176.300 0.136 0.000 1.166 537 D CA -1.292 52.733 54.000 0.040 0.000 0.881 537 D CB 1.018 41.828 40.800 0.016 0.000 1.164 537 D HN 0.137 nan 8.370 nan 0.000 0.467 538 P HA -0.108 nan 4.420 nan 0.000 0.216 538 P C 0.618 177.958 177.300 0.067 0.000 1.150 538 P CA 1.319 64.457 63.100 0.064 0.000 0.837 538 P CB 0.253 31.976 31.700 0.039 0.000 0.786 539 N N -2.040 116.706 118.700 0.078 0.000 2.171 539 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 539 N C 1.630 177.185 175.510 0.076 0.000 1.021 539 N CA 0.560 53.646 53.050 0.061 0.000 0.854 539 N CB -0.581 37.939 38.487 0.055 0.000 0.994 539 N HN 0.164 nan 8.380 nan 0.000 0.426 540 W N 1.957 123.222 121.300 -0.058 0.000 2.335 540 W HA -0.144 4.516 4.660 -0.001 0.000 0.311 540 W C 1.969 178.445 176.519 -0.072 0.000 1.213 540 W CA 0.879 58.179 57.345 -0.074 0.000 1.274 540 W CB -0.498 28.896 29.460 -0.110 0.000 1.148 540 W HN 0.041 nan 8.180 nan 0.000 0.498 541 L N 1.582 122.851 121.223 0.077 0.000 2.042 541 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 541 L C 2.413 179.132 176.870 -0.251 0.000 1.076 541 L CA 2.063 56.815 54.840 -0.145 0.000 0.749 541 L CB -0.929 41.160 42.059 0.051 0.000 0.893 541 L HN -0.016 nan 8.230 nan 0.000 0.432 542 R N -1.126 119.285 120.500 -0.149 0.000 2.235 542 R HA -0.004 4.336 4.340 -0.000 0.000 0.213 542 R C 2.213 178.422 176.300 -0.152 0.000 1.059 542 R CA 0.626 56.650 56.100 -0.126 0.000 0.997 542 R CB -0.107 30.158 30.300 -0.058 0.000 0.884 542 R HN 0.396 nan 8.270 nan 0.000 0.462 543 R N -0.032 120.340 120.500 -0.214 0.000 2.193 543 R HA -0.041 4.298 4.340 -0.000 0.000 0.213 543 R C 1.856 177.986 176.300 -0.283 0.000 1.055 543 R CA 0.735 56.703 56.100 -0.220 0.000 0.995 543 R CB 0.178 30.345 30.300 -0.222 0.000 0.893 543 R HN 0.211 nan 8.270 nan 0.000 0.459 544 Q N 0.003 119.551 119.800 -0.421 0.000 2.123 544 Q HA 0.056 4.396 4.340 -0.000 0.000 0.196 544 Q C 0.641 176.499 176.000 -0.235 0.000 0.958 544 Q CA 0.769 56.321 55.803 -0.417 0.000 0.841 544 Q CB 0.215 28.551 28.738 -0.670 0.000 0.915 544 Q HN 0.060 nan 8.270 nan 0.000 0.455 545 V N 0.928 120.722 119.914 -0.199 0.000 2.394 545 V HA 0.630 4.749 4.120 -0.000 0.000 0.282 545 V C 0.186 176.240 176.094 -0.067 0.000 1.031 545 V CA -0.673 61.558 62.300 -0.115 0.000 0.881 545 V CB 1.336 33.090 31.823 -0.116 0.000 0.982 545 V HN 0.191 nan 8.190 nan 0.000 0.451 546 G N 3.523 112.310 108.800 -0.022 0.000 2.422 546 G HA2 0.605 4.565 3.960 -0.000 0.000 0.317 546 G HA3 0.605 4.565 3.960 -0.000 0.000 0.317 546 G C -1.075 173.853 174.900 0.046 0.000 1.210 546 G CA -0.391 44.717 45.100 0.013 0.000 0.930 546 G HN 0.537 nan 8.290 nan 0.000 0.468 547 V N 2.761 122.701 119.914 0.043 0.000 2.495 547 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 547 V C -0.172 175.931 176.094 0.015 0.000 1.031 547 V CA -0.719 61.612 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 0.522 nan 8.190 nan 0.000 0.432 548 V N 6.359 126.250 119.914 -0.038 0.000 2.311 548 V HA 0.336 4.455 4.120 -0.000 0.000 0.275 548 V C 0.237 176.282 176.094 -0.081 0.000 1.022 548 V CA -0.233 61.991 62.300 -0.127 0.000 0.830 548 V CB 1.040 32.640 31.823 -0.371 0.000 1.012 548 V HN 0.631 nan 8.190 nan 0.000 0.452 549 L N 4.102 125.307 121.223 -0.030 0.000 2.598 549 L HA 0.335 4.675 4.340 -0.000 0.000 0.202 549 L C 0.786 177.648 176.870 -0.013 0.000 1.190 549 L CA 0.376 55.218 54.840 0.004 0.000 0.869 549 L CB 0.397 42.471 42.059 0.025 0.000 1.529 549 L HN 0.627 nan 8.230 nan 0.000 0.520 550 Q N 0.936 120.741 119.800 0.010 0.000 2.430 550 Q HA 0.346 4.686 4.340 -0.000 0.000 0.245 550 Q C -1.294 174.709 176.000 0.005 0.000 1.021 550 Q CA -0.380 55.429 55.803 0.009 0.000 0.867 550 Q CB 0.589 29.345 28.738 0.030 0.000 1.210 550 Q HN 0.503 nan 8.270 nan 0.000 0.487 551 D N 2.474 122.871 120.400 -0.005 0.000 5.989 551 D HA -0.141 4.499 4.640 -0.000 0.000 0.236 551 D C -1.622 174.674 176.300 -0.007 0.000 1.693 551 D CA 0.452 54.448 54.000 -0.007 0.000 1.470 551 D CB -0.128 40.670 40.800 -0.004 0.000 0.653 551 D HN 0.608 nan 8.370 nan 0.000 0.358 552 N N 1.936 120.630 118.700 -0.009 0.000 2.392 552 N HA 0.493 5.232 4.740 -0.000 0.000 0.283 552 N C -0.690 174.820 175.510 -0.001 0.000 1.003 552 N CA -0.861 52.186 53.050 -0.005 0.000 0.892 552 N CB 2.004 40.487 38.487 -0.008 0.000 1.193 552 N HN 0.139 nan 8.380 nan 0.000 0.487 553 V N 2.991 122.905 119.914 0.000 0.000 2.390 553 V HA 0.077 4.196 4.120 -0.000 0.000 0.260 553 V C 0.249 176.348 176.094 0.007 0.000 1.043 553 V CA -0.271 62.030 62.300 0.002 0.000 1.047 553 V CB -0.901 30.922 31.823 -0.001 0.000 1.066 553 V HN 0.519 nan 8.190 nan 0.000 0.481 554 L N 6.186 127.414 121.223 0.010 0.000 2.319 554 L HA 0.382 4.722 4.340 -0.000 0.000 0.280 554 L C 0.145 177.024 176.870 0.015 0.000 1.099 554 L CA -0.253 54.597 54.840 0.016 0.000 0.828 554 L CB 0.700 42.773 42.059 0.023 0.000 1.150 554 L HN 0.447 nan 8.230 nan 0.000 0.442 555 L N 2.773 124.006 121.223 0.017 0.000 2.464 555 L HA 0.078 4.417 4.340 -0.000 0.000 0.264 555 L C 0.995 177.875 176.870 0.016 0.000 1.199 555 L CA -0.198 54.651 54.840 0.015 0.000 0.818 555 L CB 0.047 42.116 42.059 0.016 0.000 1.102 555 L HN 0.521 nan 8.230 nan 0.000 0.473 556 N N 2.691 121.398 118.700 0.013 0.000 3.027 556 N HA 0.049 4.789 4.740 -0.000 0.000 0.309 556 N C -0.679 174.841 175.510 0.015 0.000 1.222 556 N CA -0.013 53.044 53.050 0.013 0.000 1.187 556 N CB -0.326 38.167 38.487 0.009 0.000 1.458 556 N HN 0.564 nan 8.380 nan 0.000 0.535 557 R N -1.386 119.126 120.500 0.020 0.000 2.902 557 R HA 0.378 4.718 4.340 -0.000 0.000 0.264 557 R C -0.594 175.724 176.300 0.030 0.000 1.059 557 R CA -0.836 55.277 56.100 0.023 0.000 0.935 557 R CB -0.365 29.948 30.300 0.022 0.000 1.325 557 R HN 0.175 nan 8.270 nan 0.000 0.438 558 S N -0.352 115.369 115.700 0.035 0.000 2.569 558 S HA 0.074 4.544 4.470 -0.000 0.000 0.274 558 S C 1.443 176.078 174.600 0.058 0.000 1.353 558 S CA -0.475 57.753 58.200 0.046 0.000 1.023 558 S CB 0.200 63.431 63.200 0.052 0.000 0.876 558 S HN 0.522 nan 8.310 nan 0.000 0.540 559 I N 1.751 122.362 120.570 0.068 0.000 2.099 559 I HA -0.158 4.011 4.170 -0.000 0.000 0.239 559 I C 2.480 178.675 176.117 0.129 0.000 1.066 559 I CA 1.669 63.019 61.300 0.082 0.000 1.324 559 I CB -0.422 37.601 38.000 0.037 0.000 1.037 559 I HN 0.780 nan 8.210 nan 0.000 0.401 560 I N 0.824 121.508 120.570 0.190 0.000 2.236 560 I HA -0.386 3.784 4.170 -0.000 0.000 0.249 560 I C 1.905 178.071 176.117 0.082 0.000 1.102 560 I CA 1.870 63.267 61.300 0.162 0.000 1.365 560 I CB -0.230 37.839 38.000 0.116 0.000 1.051 560 I HN 0.274 nan 8.210 nan 0.000 0.420 561 D N 0.473 120.913 120.400 0.067 0.000 2.117 561 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 561 D C 1.923 178.249 176.300 0.043 0.000 0.987 561 D CA 1.348 55.375 54.000 0.044 0.000 0.829 561 D CB -0.404 40.419 40.800 0.037 0.000 0.961 561 D HN 0.445 nan 8.370 nan 0.000 0.460 562 N N -0.263 118.468 118.700 0.052 0.000 2.166 562 N HA -0.050 4.690 4.740 -0.000 0.000 0.186 562 N C 1.818 177.357 175.510 0.049 0.000 1.019 562 N CA 0.599 53.677 53.050 0.047 0.000 0.856 562 N CB 0.050 38.566 38.487 0.050 0.000 0.993 562 N HN 0.148 nan 8.380 nan 0.000 0.426 563 I N -0.540 120.068 120.570 0.062 0.000 2.286 563 I HA -0.170 3.999 4.170 -0.000 0.000 0.245 563 I C 2.007 178.148 176.117 0.041 0.000 1.104 563 I CA 0.829 62.165 61.300 0.059 0.000 1.397 563 I CB -0.099 37.952 38.000 0.085 0.000 1.072 563 I HN 0.054 nan 8.210 nan 0.000 0.417 564 S N 0.512 116.233 115.700 0.034 0.000 2.447 564 S HA -0.104 4.366 4.470 -0.000 0.000 0.233 564 S C 1.872 176.482 174.600 0.018 0.000 1.006 564 S CA 0.471 58.683 58.200 0.020 0.000 0.957 564 S CB -0.346 62.862 63.200 0.013 0.000 0.773 564 S HN 0.263 nan 8.310 nan 0.000 0.507 565 L N 2.118 123.354 121.223 0.022 0.000 2.201 565 L HA -0.378 3.962 4.340 -0.000 0.000 0.233 565 L C 2.206 179.084 176.870 0.014 0.000 1.115 565 L CA 2.492 57.344 54.840 0.019 0.000 0.840 565 L CB -1.297 40.775 42.059 0.022 0.000 0.924 565 L HN 0.313 nan 8.230 nan 0.000 0.450 566 A N -1.287 121.541 122.820 0.013 0.000 1.845 566 A HA -0.199 4.120 4.320 -0.000 0.000 0.215 566 A C 1.546 179.132 177.584 0.004 0.000 1.195 566 A CA 1.686 53.728 52.037 0.008 0.000 0.616 566 A CB -0.602 18.401 19.000 0.005 0.000 0.832 566 A HN 0.647 nan 8.150 nan 0.000 0.443 567 N N 0.336 119.038 118.700 0.002 0.000 2.976 567 N HA 0.311 5.051 4.740 -0.000 0.000 0.255 567 N C -2.975 172.535 175.510 0.000 0.000 1.312 567 N CA -2.109 50.941 53.050 -0.001 0.000 0.897 567 N CB 0.972 39.456 38.487 -0.005 0.000 1.184 567 N HN 0.142 nan 8.380 nan 0.000 0.497 568 P HA 0.222 nan 4.420 nan 0.000 0.271 568 P C 0.298 177.597 177.300 -0.002 0.000 1.218 568 P CA 0.333 63.434 63.100 0.003 0.000 0.780 568 P CB 0.707 32.410 31.700 0.006 0.000 0.901 569 G N 1.934 110.731 108.800 -0.004 0.000 2.417 569 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.291 569 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.291 569 G C -0.284 174.609 174.900 -0.012 0.000 1.094 569 G CA 0.145 45.240 45.100 -0.008 0.000 1.146 569 G HN 0.764 nan 8.290 nan 0.000 0.519 570 M N 1.247 120.837 119.600 -0.016 0.000 2.393 570 M HA 0.666 5.146 4.480 -0.000 0.000 0.316 570 M C 0.756 177.039 176.300 -0.029 0.000 1.087 570 M CA -0.301 54.987 55.300 -0.020 0.000 0.937 570 M CB 1.790 34.381 32.600 -0.016 0.000 1.668 570 M HN 1.008 nan 8.290 nan 0.000 0.438 571 S N 2.956 118.637 115.700 -0.033 0.000 2.702 571 S HA 0.029 4.499 4.470 -0.000 0.000 0.314 571 S C 0.988 175.555 174.600 -0.055 0.000 1.244 571 S CA -0.476 57.699 58.200 -0.042 0.000 1.058 571 S CB -0.026 63.148 63.200 -0.042 0.000 0.783 571 S HN 0.649 nan 8.310 nan 0.000 0.503 572 V N 3.294 123.168 119.914 -0.067 0.000 2.453 572 V HA -0.232 3.887 4.120 -0.000 0.000 0.252 572 V C 2.889 178.913 176.094 -0.117 0.000 1.068 572 V CA 2.113 64.350 62.300 -0.105 0.000 1.070 572 V CB -1.242 30.515 31.823 -0.110 0.000 0.664 572 V HN 1.036 nan 8.190 nan 0.000 0.461 573 E N 1.381 121.531 120.200 -0.083 0.000 2.110 573 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 573 E C 1.975 178.553 176.600 -0.037 0.000 0.988 573 E CA 1.593 57.952 56.400 -0.069 0.000 0.804 573 E CB -0.355 29.307 29.700 -0.063 0.000 0.745 573 E HN 0.590 nan 8.360 nan 0.000 0.458 574 K N 0.629 121.007 120.400 -0.037 0.000 2.155 574 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 574 K C 2.309 178.928 176.600 0.032 0.000 1.052 574 K CA 0.880 57.170 56.287 0.005 0.000 0.948 574 K CB 0.083 32.571 32.500 -0.020 0.000 0.728 574 K HN -0.048 nan 8.250 nan 0.000 0.448 575 V N 1.363 121.260 119.914 -0.029 0.000 2.261 575 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 575 V C 2.072 178.136 176.094 -0.049 0.000 1.047 575 V CA 1.595 63.868 62.300 -0.045 0.000 1.015 575 V CB -0.309 31.446 31.823 -0.114 0.000 0.642 575 V HN 0.185 nan 8.190 nan 0.000 0.446 576 I N -1.004 119.487 120.570 -0.132 0.000 2.179 576 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 576 I C 2.293 178.387 176.117 -0.039 0.000 1.088 576 I CA 1.728 62.958 61.300 -0.117 0.000 1.357 576 I CB -0.708 37.178 38.000 -0.189 0.000 1.051 576 I HN 0.392 nan 8.210 nan 0.000 0.409 577 Y N 1.187 121.414 120.300 -0.121 0.000 2.165 577 Y HA -0.303 4.247 4.550 -0.000 0.000 0.286 577 Y C 2.425 178.296 175.900 -0.050 0.000 1.155 577 Y CA 1.684 59.726 58.100 -0.097 0.000 1.164 577 Y CB -0.452 37.959 38.460 -0.082 0.000 0.978 577 Y HN 0.159 nan 8.280 nan 0.000 0.513 578 A N 0.330 123.183 122.820 0.055 0.000 1.902 578 A HA -0.143 4.176 4.320 -0.000 0.000 0.217 578 A C 2.388 179.955 177.584 -0.028 0.000 1.181 578 A CA 1.918 53.963 52.037 0.013 0.000 0.623 578 A CB -1.460 17.581 19.000 0.068 0.000 0.818 578 A HN 0.592 nan 8.150 nan 0.000 0.443 579 A N -0.499 122.332 122.820 0.019 0.000 2.014 579 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 579 A C 2.066 179.652 177.584 0.004 0.000 1.163 579 A CA 1.529 53.599 52.037 0.056 0.000 0.652 579 A CB -0.306 18.814 19.000 0.200 0.000 0.808 579 A HN 0.555 nan 8.150 nan 0.000 0.449 580 K N -0.266 120.075 120.400 -0.098 0.000 2.062 580 K HA 0.042 4.362 4.320 -0.000 0.000 0.205 580 K C 1.724 178.224 176.600 -0.167 0.000 1.051 580 K CA 1.136 57.337 56.287 -0.144 0.000 0.941 580 K CB -0.357 31.976 32.500 -0.280 0.000 0.719 580 K HN 0.442 nan 8.250 nan 0.000 0.440 581 L N 0.579 121.641 121.223 -0.268 0.000 2.131 581 L HA -0.152 4.187 4.340 -0.000 0.000 0.210 581 L C 2.339 179.176 176.870 -0.055 0.000 1.092 581 L CA 0.949 55.667 54.840 -0.204 0.000 0.759 581 L CB -0.402 41.511 42.059 -0.244 0.000 0.903 581 L HN 0.192 nan 8.230 nan 0.000 0.435 582 A N -0.604 122.210 122.820 -0.011 0.000 2.178 582 A HA 0.284 4.603 4.320 -0.000 0.000 0.211 582 A C 1.685 179.314 177.584 0.075 0.000 1.157 582 A CA 0.650 52.722 52.037 0.058 0.000 0.780 582 A CB -0.297 18.744 19.000 0.068 0.000 0.828 582 A HN 0.471 nan 8.150 nan 0.000 0.476 583 G N -1.629 107.201 108.800 0.050 0.000 2.221 583 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.265 583 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.265 583 G C 0.792 175.760 174.900 0.113 0.000 1.041 583 G CA 0.639 45.787 45.100 0.081 0.000 0.807 583 G HN 1.404 nan 8.290 nan 0.000 0.502 584 A N -1.192 121.644 122.820 0.027 0.000 2.197 584 A HA 0.430 4.749 4.320 -0.000 0.000 0.210 584 A C 1.514 178.782 177.584 -0.527 0.000 1.180 584 A CA 1.500 53.409 52.037 -0.214 0.000 0.846 584 A CB -0.134 18.777 19.000 -0.149 0.000 0.884 584 A HN 0.914 nan 8.150 nan 0.000 0.487 585 H N 1.167 120.080 119.070 -0.263 0.000 2.352 585 H HA -0.136 4.419 4.556 -0.000 0.000 0.299 585 H C 1.358 176.548 175.328 -0.230 0.000 1.097 585 H CA 2.220 58.151 56.048 -0.195 0.000 1.311 585 H CB 0.055 29.803 29.762 -0.023 0.000 1.377 585 H HN 0.389 nan 8.280 nan 0.000 0.504 586 D N 0.173 120.432 120.400 -0.234 0.000 2.077 586 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 586 D C 2.247 178.428 176.300 -0.199 0.000 0.989 586 D CA 1.676 55.554 54.000 -0.202 0.000 0.831 586 D CB -0.972 39.816 40.800 -0.021 0.000 0.979 586 D HN 0.578 nan 8.370 nan 0.000 0.449 587 F N 1.107 120.986 119.950 -0.118 0.000 2.161 587 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 587 F C 2.126 177.819 175.800 -0.178 0.000 1.089 587 F CA 0.839 58.768 58.000 -0.118 0.000 1.282 587 F CB -0.939 38.013 39.000 -0.080 0.000 1.010 587 F HN -0.089 nan 8.300 nan 0.000 0.485 588 I N 0.382 120.422 120.570 -0.884 0.000 2.226 588 I HA -0.255 3.914 4.170 -0.000 0.000 0.245 588 I C 2.482 178.289 176.117 -0.518 0.000 1.100 588 I CA 1.522 62.371 61.300 -0.753 0.000 1.374 588 I CB -0.720 36.604 38.000 -1.127 0.000 1.057 588 I HN 0.200 nan 8.210 nan 0.000 0.413 589 S N 0.209 115.602 115.700 -0.512 0.000 2.383 589 S HA -0.157 4.312 4.470 -0.000 0.000 0.227 589 S C 1.791 176.285 174.600 -0.176 0.000 1.026 589 S CA 1.064 59.064 58.200 -0.334 0.000 0.981 589 S CB -0.263 62.688 63.200 -0.415 0.000 0.818 589 S HN 0.459 nan 8.310 nan 0.000 0.472 590 E N 0.733 120.850 120.200 -0.139 0.000 2.265 590 E HA -0.030 4.320 4.350 -0.000 0.000 0.196 590 E C 0.119 176.695 176.600 -0.039 0.000 0.996 590 E CA 0.296 56.660 56.400 -0.060 0.000 0.832 590 E CB -0.234 29.455 29.700 -0.019 0.000 0.756 590 E HN 0.456 nan 8.360 nan 0.000 0.491 591 L N 1.404 122.597 121.223 -0.050 0.000 2.467 591 L HA 0.026 4.366 4.340 -0.000 0.000 0.270 591 L C 1.758 178.611 176.870 -0.028 0.000 1.205 591 L CA -0.504 54.319 54.840 -0.028 0.000 0.828 591 L CB 0.401 42.442 42.059 -0.029 0.000 1.101 591 L HN -0.000 nan 8.230 nan 0.000 0.479 592 R N 1.254 121.746 120.500 -0.013 0.000 2.105 592 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 592 R C 0.827 177.125 176.300 -0.003 0.000 1.135 592 R CA 1.283 57.379 56.100 -0.007 0.000 0.967 592 R CB -0.273 30.026 30.300 -0.002 0.000 0.861 592 R HN 0.596 nan 8.270 nan 0.000 0.442 593 E N -0.491 119.706 120.200 -0.004 0.000 2.538 593 E HA 0.194 4.544 4.350 -0.000 0.000 0.207 593 E C 1.126 177.732 176.600 0.011 0.000 1.002 593 E CA 0.361 56.766 56.400 0.009 0.000 0.952 593 E CB 0.478 30.187 29.700 0.014 0.000 1.031 593 E HN 0.348 nan 8.360 nan 0.000 0.476 594 G N 1.819 110.602 108.800 -0.028 0.000 2.660 594 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.321 594 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.321 594 G C 0.846 175.678 174.900 -0.113 0.000 1.246 594 G CA 0.757 45.807 45.100 -0.083 0.000 1.000 594 G HN 0.349 nan 8.290 nan 0.000 0.550 595 Y N 1.767 122.050 120.300 -0.027 0.000 2.497 595 Y HA 0.057 4.607 4.550 -0.000 0.000 0.292 595 Y C 2.767 178.665 175.900 -0.003 0.000 1.137 595 Y CA 1.439 59.529 58.100 -0.017 0.000 1.285 595 Y CB 0.102 38.559 38.460 -0.006 0.000 0.991 595 Y HN 0.301 nan 8.280 nan 0.000 0.556 596 N N -0.522 118.253 118.700 0.125 0.000 2.322 596 N HA -0.001 4.739 4.740 -0.000 0.000 0.194 596 N C -0.127 175.410 175.510 0.044 0.000 1.126 596 N CA 0.301 53.398 53.050 0.078 0.000 0.845 596 N CB 0.061 38.587 38.487 0.064 0.000 0.976 596 N HN 0.089 nan 8.380 nan 0.000 0.475 597 T N 2.060 116.631 114.554 0.027 0.000 2.817 597 T HA 0.144 4.494 4.350 -0.000 0.000 0.295 597 T C 0.668 175.382 174.700 0.024 0.000 0.958 597 T CA -0.060 62.050 62.100 0.016 0.000 1.157 597 T CB 0.485 69.354 68.868 0.000 0.000 0.898 597 T HN -0.037 nan 8.240 nan 0.000 0.536 598 I N 4.856 125.439 120.570 0.022 0.000 2.452 598 I HA 0.160 4.330 4.170 -0.000 0.000 0.287 598 I C 0.732 176.861 176.117 0.020 0.000 1.079 598 I CA -0.238 61.075 61.300 0.022 0.000 1.387 598 I CB 0.493 38.504 38.000 0.018 0.000 1.404 598 I HN 0.435 nan 8.210 nan 0.000 0.522 599 V N 4.071 123.998 119.914 0.023 0.000 3.036 599 V HA 0.807 4.927 4.120 -0.000 0.000 0.308 599 V C 0.830 176.933 176.094 0.014 0.000 1.070 599 V CA -0.562 61.750 62.300 0.021 0.000 1.056 599 V CB 0.844 32.683 31.823 0.028 0.000 1.084 599 V HN 0.789 nan 8.190 nan 0.000 0.471 600 G N 0.812 109.617 108.800 0.009 0.000 2.684 600 G HA2 0.213 4.172 3.960 -0.000 0.000 0.255 600 G HA3 0.213 4.172 3.960 -0.000 0.000 0.255 600 G C 0.316 175.219 174.900 0.004 0.000 1.219 600 G CA -0.180 44.922 45.100 0.004 0.000 0.901 600 G HN 0.934 nan 8.290 nan 0.000 0.548 601 E N -0.635 119.566 120.200 0.002 0.000 2.510 601 E HA -0.059 4.291 4.350 -0.000 0.000 0.202 601 E C 1.335 177.936 176.600 0.001 0.000 1.072 601 E CA 0.684 57.086 56.400 0.002 0.000 0.883 601 E CB 0.212 29.913 29.700 0.001 0.000 0.818 601 E HN 0.524 nan 8.360 nan 0.000 0.548 602 Q N -3.092 116.708 119.800 0.001 0.000 1.897 602 Q HA 0.125 4.465 4.340 -0.000 0.000 0.200 602 Q C 0.908 176.908 176.000 0.000 0.000 0.677 602 Q CA 0.491 56.294 55.803 -0.000 0.000 0.808 602 Q CB 1.759 30.495 28.738 -0.003 0.000 1.229 602 Q HN 0.220 nan 8.270 nan 0.000 0.421 603 G N -0.126 108.674 108.800 0.000 0.000 3.751 603 G HA2 0.140 4.099 3.960 -0.000 0.000 0.216 603 G HA3 0.140 4.099 3.960 -0.000 0.000 0.216 603 G C 0.093 174.991 174.900 -0.004 0.000 0.911 603 G CA -0.100 45.001 45.100 0.001 0.000 0.869 603 G HN 0.373 nan 8.290 nan 0.000 0.462 604 A N 0.118 122.933 122.820 -0.008 0.000 2.448 604 A HA 0.609 4.929 4.320 -0.000 0.000 0.239 604 A C 1.697 179.274 177.584 -0.011 0.000 1.080 604 A CA 1.829 53.857 52.037 -0.014 0.000 0.779 604 A CB 0.097 19.088 19.000 -0.015 0.000 1.026 604 A HN 2.240 nan 8.150 nan 0.000 0.499 605 G N -0.547 108.243 108.800 -0.018 0.000 2.541 605 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.201 605 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.201 605 G C -0.068 174.818 174.900 -0.023 0.000 1.026 605 G CA 0.061 45.153 45.100 -0.013 0.000 0.687 605 G HN 0.708 nan 8.290 nan 0.000 0.492 606 L N 1.918 123.122 121.223 -0.031 0.000 2.332 606 L HA 0.746 5.085 4.340 -0.000 0.000 0.269 606 L C 1.369 178.183 176.870 -0.094 0.000 1.016 606 L CA -0.022 54.777 54.840 -0.068 0.000 0.809 606 L CB 1.248 43.281 42.059 -0.043 0.000 1.280 606 L HN 0.595 nan 8.230 nan 0.000 0.447 607 S N -0.375 115.234 115.700 -0.153 0.000 2.624 607 S HA 0.269 4.739 4.470 -0.000 0.000 0.263 607 S C 1.281 175.809 174.600 -0.120 0.000 1.287 607 S CA -0.016 58.101 58.200 -0.138 0.000 0.990 607 S CB 1.064 64.158 63.200 -0.177 0.000 0.950 607 S HN 0.805 nan 8.310 nan 0.000 0.561 608 G N 0.880 109.626 108.800 -0.090 0.000 2.529 608 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.219 608 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.219 608 G C 1.355 176.208 174.900 -0.078 0.000 1.177 608 G CA 0.759 45.818 45.100 -0.069 0.000 0.773 608 G HN 1.054 nan 8.290 nan 0.000 0.573 609 G N -0.288 108.451 108.800 -0.102 0.000 2.421 609 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.217 609 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.217 609 G C 1.804 176.627 174.900 -0.127 0.000 1.143 609 G CA 1.007 46.050 45.100 -0.095 0.000 0.784 609 G HN 0.522 nan 8.290 nan 0.000 0.541 610 Q N -0.116 119.526 119.800 -0.264 0.000 2.046 610 Q HA -0.004 4.336 4.340 -0.000 0.000 0.200 610 Q C 2.821 178.805 176.000 -0.026 0.000 0.975 610 Q CA 0.890 56.456 55.803 -0.396 0.000 0.836 610 Q CB -0.127 28.115 28.738 -0.827 0.000 0.896 610 Q HN 0.372 nan 8.270 nan 0.000 0.428 611 R N 0.496 120.972 120.500 -0.040 0.000 2.091 611 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 611 R C 2.335 178.649 176.300 0.024 0.000 1.136 611 R CA 1.631 57.739 56.100 0.014 0.000 0.959 611 R CB -0.249 30.044 30.300 -0.011 0.000 0.856 611 R HN 0.341 nan 8.270 nan 0.000 0.437 612 Q N 0.743 120.543 119.800 0.001 0.000 2.124 612 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 612 Q C 1.908 177.914 176.000 0.010 0.000 0.977 612 Q CA 1.479 57.277 55.803 -0.009 0.000 0.850 612 Q CB 0.144 28.869 28.738 -0.022 0.000 0.901 612 Q HN 0.205 nan 8.270 nan 0.000 0.429 613 R N -0.105 120.436 120.500 0.068 0.000 2.115 613 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 613 R C 2.199 178.567 176.300 0.114 0.000 1.100 613 R CA 0.980 57.148 56.100 0.113 0.000 0.980 613 R CB -0.093 30.335 30.300 0.212 0.000 0.875 613 R HN 0.313 nan 8.270 nan 0.000 0.445 614 I N 0.645 121.298 120.570 0.139 0.000 2.208 614 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 614 I C 2.284 178.434 176.117 0.056 0.000 1.097 614 I CA 1.503 62.864 61.300 0.103 0.000 1.363 614 I CB -1.316 36.750 38.000 0.110 0.000 1.051 614 I HN 0.152 nan 8.210 nan 0.000 0.413 615 A N 0.807 123.644 122.820 0.028 0.000 1.969 615 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 615 A C 2.383 179.946 177.584 -0.035 0.000 1.169 615 A CA 0.985 53.018 52.037 -0.006 0.000 0.635 615 A CB -0.589 18.394 19.000 -0.028 0.000 0.810 615 A HN 0.360 nan 8.150 nan 0.000 0.445 616 I N -0.386 120.156 120.570 -0.046 0.000 2.252 616 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 616 I C 2.956 179.094 176.117 0.035 0.000 1.102 616 I CA 1.005 62.269 61.300 -0.059 0.000 1.385 616 I CB -0.245 37.733 38.000 -0.038 0.000 1.064 616 I HN 0.347 nan 8.210 nan 0.000 0.414 617 A N 0.572 123.421 122.820 0.048 0.000 1.877 617 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 617 A C 2.450 180.067 177.584 0.055 0.000 1.186 617 A CA 1.432 53.504 52.037 0.059 0.000 0.620 617 A CB -0.644 18.395 19.000 0.065 0.000 0.822 617 A HN 0.286 nan 8.150 nan 0.000 0.443 618 R N -0.235 120.292 120.500 0.046 0.000 2.117 618 R HA -0.190 4.150 4.340 -0.000 0.000 0.243 618 R C 2.171 178.493 176.300 0.035 0.000 1.143 618 R CA 1.677 57.800 56.100 0.039 0.000 0.968 618 R CB -0.401 29.919 30.300 0.032 0.000 0.863 618 R HN 0.481 nan 8.270 nan 0.000 0.444 619 A N 0.548 123.389 122.820 0.035 0.000 1.970 619 A HA -0.000 4.319 4.320 -0.000 0.000 0.216 619 A C 2.238 179.861 177.584 0.066 0.000 1.170 619 A CA 0.512 52.575 52.037 0.044 0.000 0.645 619 A CB -0.218 18.805 19.000 0.039 0.000 0.816 619 A HN 0.275 nan 8.150 nan 0.000 0.447 620 L N -0.873 120.399 121.223 0.082 0.000 2.072 620 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 620 L C 2.466 179.374 176.870 0.064 0.000 1.079 620 L CA 0.931 55.823 54.840 0.086 0.000 0.752 620 L CB -0.516 41.601 42.059 0.096 0.000 0.906 620 L HN 0.282 nan 8.230 nan 0.000 0.436 621 V N 0.840 120.787 119.914 0.055 0.000 2.568 621 V HA -0.262 3.858 4.120 -0.000 0.000 0.253 621 V C 2.051 178.160 176.094 0.026 0.000 1.072 621 V CA 1.710 64.037 62.300 0.045 0.000 1.084 621 V CB -0.485 31.361 31.823 0.039 0.000 0.676 621 V HN 0.533 nan 8.190 nan 0.000 0.469 622 N N 0.369 119.082 118.700 0.021 0.000 2.331 622 N HA -0.095 4.645 4.740 -0.000 0.000 0.180 622 N C 1.005 176.513 175.510 -0.004 0.000 1.019 622 N CA 0.966 54.018 53.050 0.004 0.000 0.881 622 N CB -0.634 37.852 38.487 -0.001 0.000 0.972 622 N HN 0.723 nan 8.380 nan 0.000 0.435 623 N N -0.072 118.632 118.700 0.006 0.000 2.771 623 N HA -0.098 4.641 4.740 -0.000 0.000 0.249 623 N C -2.465 173.034 175.510 -0.019 0.000 1.069 623 N CA -0.259 52.791 53.050 -0.001 0.000 0.688 623 N CB -0.247 38.235 38.487 -0.007 0.000 0.928 623 N HN 0.162 nan 8.380 nan 0.000 0.551 624 P HA 0.090 nan 4.420 nan 0.000 0.272 624 P C 0.356 177.629 177.300 -0.045 0.000 1.223 624 P CA -0.240 62.832 63.100 -0.046 0.000 0.784 624 P CB 0.765 32.444 31.700 -0.035 0.000 0.923 625 K N 0.769 121.125 120.400 -0.073 0.000 2.296 625 K HA 0.160 4.480 4.320 -0.000 0.000 0.200 625 K C 0.804 177.379 176.600 -0.043 0.000 1.048 625 K CA 0.704 56.957 56.287 -0.057 0.000 0.966 625 K CB -0.089 32.369 32.500 -0.070 0.000 0.754 625 K HN 0.515 nan 8.250 nan 0.000 0.466 626 I N 1.151 121.691 120.570 -0.051 0.000 2.498 626 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 626 I C -1.091 175.026 176.117 0.000 0.000 1.032 626 I CA -1.083 60.202 61.300 -0.025 0.000 1.073 626 I CB 2.034 40.011 38.000 -0.037 0.000 1.251 626 I HN -0.240 nan 8.210 nan 0.000 0.426 627 L N 7.793 129.035 121.223 0.032 0.000 2.343 627 L HA 0.581 4.921 4.340 -0.000 0.000 0.278 627 L C -0.792 176.159 176.870 0.135 0.000 0.996 627 L CA -0.102 54.792 54.840 0.090 0.000 0.831 627 L CB 1.171 43.287 42.059 0.095 0.000 1.232 627 L HN 0.406 nan 8.230 nan 0.000 0.413 628 I N 4.911 125.573 120.570 0.152 0.000 2.321 628 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 628 I C -0.908 175.363 176.117 0.257 0.000 0.998 628 I CA -0.225 61.178 61.300 0.171 0.000 1.227 628 I CB 0.974 39.040 38.000 0.110 0.000 1.368 628 I HN 0.481 nan 8.210 nan 0.000 0.466 629 F N 5.027 124.994 119.950 0.028 0.000 2.363 629 F HA 0.242 4.769 4.527 -0.000 0.000 0.366 629 F C 0.178 175.996 175.800 0.030 0.000 1.083 629 F CA -0.811 57.206 58.000 0.029 0.000 1.176 629 F CB 0.445 39.461 39.000 0.026 0.000 1.432 629 F HN 0.345 nan 8.300 nan 0.000 0.482 630 D N 4.423 124.849 120.400 0.043 0.000 2.441 630 D HA 0.110 4.750 4.640 -0.000 0.000 0.221 630 D C 0.143 176.448 176.300 0.009 0.000 1.156 630 D CA 0.364 54.388 54.000 0.040 0.000 0.896 630 D CB 0.371 41.197 40.800 0.042 0.000 1.028 630 D HN 0.600 nan 8.370 nan 0.000 0.509 631 Q N 1.750 121.570 119.800 0.033 0.000 2.416 631 Q HA -0.257 4.082 4.340 -0.000 0.000 0.319 631 Q C 0.422 176.432 176.000 0.016 0.000 1.318 631 Q CA 0.656 56.481 55.803 0.036 0.000 0.915 631 Q CB -1.240 27.519 28.738 0.035 0.000 1.184 631 Q HN 0.535 nan 8.270 nan 0.000 0.444 632 A N 0.011 122.820 122.820 -0.019 0.000 2.238 632 A HA 0.053 4.373 4.320 -0.000 0.000 0.208 632 A C 1.650 179.212 177.584 -0.037 0.000 1.177 632 A CA 1.049 52.998 52.037 -0.148 0.000 0.804 632 A CB 0.083 18.735 19.000 -0.581 0.000 0.823 632 A HN 0.558 nan 8.150 nan 0.000 0.482 633 T N -3.461 111.131 114.554 0.062 0.000 3.132 633 T HA 0.102 4.452 4.350 -0.000 0.000 0.274 633 T C 1.457 176.206 174.700 0.081 0.000 1.011 633 T CA 0.699 62.853 62.100 0.089 0.000 0.899 633 T CB -0.440 68.516 68.868 0.147 0.000 1.089 633 T HN 0.462 nan 8.240 nan 0.000 0.543 634 S N 1.328 117.065 115.700 0.062 0.000 2.442 634 S HA 0.134 4.603 4.470 -0.000 0.000 0.236 634 S C 1.775 176.396 174.600 0.035 0.000 1.007 634 S CA 0.507 58.745 58.200 0.063 0.000 0.965 634 S CB -0.487 62.751 63.200 0.062 0.000 0.773 634 S HN 0.740 nan 8.310 nan 0.000 0.504 635 A N 0.323 123.153 122.820 0.016 0.000 2.574 635 A HA 0.648 4.967 4.320 -0.000 0.000 0.283 635 A C -0.211 177.363 177.584 -0.017 0.000 1.270 635 A CA -0.470 51.562 52.037 -0.009 0.000 0.945 635 A CB -0.008 18.980 19.000 -0.020 0.000 1.127 635 A HN 0.374 nan 8.150 nan 0.000 0.522 636 L N 1.574 122.800 121.223 0.005 0.000 2.346 636 L HA 0.354 4.694 4.340 -0.000 0.000 0.274 636 L C 0.095 176.954 176.870 -0.018 0.000 1.007 636 L CA -1.046 53.799 54.840 0.008 0.000 0.818 636 L CB 1.531 43.624 42.059 0.056 0.000 1.284 636 L HN 0.473 nan 8.230 nan 0.000 0.424 637 D N 0.972 121.341 120.400 -0.052 0.000 2.354 637 D HA -0.126 4.514 4.640 -0.000 0.000 0.238 637 D C 0.530 176.844 176.300 0.024 0.000 1.250 637 D CA -0.017 53.912 54.000 -0.120 0.000 0.911 637 D CB 0.727 41.474 40.800 -0.088 0.000 1.163 637 D HN 0.383 nan 8.370 nan 0.000 0.456 638 Y N -0.641 119.674 120.300 0.024 0.000 2.352 638 Y HA -0.090 4.459 4.550 -0.000 0.000 0.292 638 Y C 2.518 178.457 175.900 0.065 0.000 1.136 638 Y CA 0.709 58.830 58.100 0.035 0.000 1.227 638 Y CB -0.622 37.840 38.460 0.003 0.000 0.991 638 Y HN 0.573 nan 8.280 nan 0.000 0.545 639 E N -0.339 119.976 120.200 0.192 0.000 2.076 639 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 639 E C 2.092 178.795 176.600 0.173 0.000 0.979 639 E CA 1.066 57.567 56.400 0.168 0.000 0.807 639 E CB 0.137 29.901 29.700 0.107 0.000 0.761 639 E HN 0.332 nan 8.360 nan 0.000 0.454 640 S N 0.855 116.635 115.700 0.133 0.000 2.368 640 S HA -0.196 4.273 4.470 -0.000 0.000 0.225 640 S C 1.833 176.520 174.600 0.146 0.000 1.030 640 S CA 1.371 59.644 58.200 0.122 0.000 0.999 640 S CB -0.231 63.022 63.200 0.089 0.000 0.844 640 S HN 0.349 nan 8.310 nan 0.000 0.459 641 E N 0.176 120.482 120.200 0.177 0.000 2.072 641 E HA -0.237 4.112 4.350 -0.000 0.000 0.191 641 E C 2.012 178.727 176.600 0.192 0.000 0.985 641 E CA 1.036 57.549 56.400 0.189 0.000 0.801 641 E CB -0.123 29.715 29.700 0.230 0.000 0.750 641 E HN 0.559 nan 8.360 nan 0.000 0.452 642 H N -0.096 119.036 119.070 0.103 0.000 2.319 642 H HA -0.110 4.445 4.556 -0.001 0.000 0.299 642 H C 1.964 177.333 175.328 0.069 0.000 1.092 642 H CA 1.865 57.957 56.048 0.074 0.000 1.302 642 H CB -0.270 29.532 29.762 0.068 0.000 1.373 642 H HN 0.023 nan 8.280 nan 0.000 0.497 643 V N 0.479 120.448 119.914 0.091 0.000 2.287 643 V HA -0.284 3.835 4.120 -0.000 0.000 0.248 643 V C 2.582 178.675 176.094 -0.000 0.000 1.053 643 V CA 2.127 64.442 62.300 0.025 0.000 1.027 643 V CB -0.581 31.285 31.823 0.071 0.000 0.646 643 V HN 0.423 nan 8.190 nan 0.000 0.447 644 I N -0.965 119.633 120.570 0.047 0.000 2.163 644 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 644 I C 2.561 178.687 176.117 0.017 0.000 1.085 644 I CA 1.414 62.749 61.300 0.058 0.000 1.347 644 I CB -0.434 37.648 38.000 0.137 0.000 1.044 644 I HN 0.253 nan 8.210 nan 0.000 0.408 645 M N 0.154 119.756 119.600 0.003 0.000 2.149 645 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 645 M C 2.223 178.483 176.300 -0.066 0.000 1.064 645 M CA 1.657 56.937 55.300 -0.033 0.000 1.102 645 M CB -1.264 31.323 32.600 -0.022 0.000 1.369 645 M HN 0.188 nan 8.290 nan 0.000 0.408 646 R N -0.387 120.038 120.500 -0.125 0.000 2.276 646 R HA -0.016 4.324 4.340 -0.000 0.000 0.203 646 R C 0.956 177.301 176.300 0.076 0.000 1.017 646 R CA 0.487 56.539 56.100 -0.081 0.000 1.010 646 R CB -0.130 30.068 30.300 -0.170 0.000 0.900 646 R HN 0.422 nan 8.270 nan 0.000 0.469 647 N N -0.042 118.667 118.700 0.016 0.000 2.280 647 N HA -0.016 4.724 4.740 -0.000 0.000 0.192 647 N C 1.228 176.666 175.510 -0.120 0.000 1.109 647 N CA 0.214 53.230 53.050 -0.057 0.000 0.855 647 N CB 0.288 38.720 38.487 -0.091 0.000 0.974 647 N HN 0.026 nan 8.380 nan 0.000 0.482 648 M N 1.377 120.962 119.600 -0.024 0.000 2.202 648 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 648 M C 2.037 178.306 176.300 -0.052 0.000 1.063 648 M CA 1.475 56.733 55.300 -0.070 0.000 1.097 648 M CB -0.512 32.052 32.600 -0.060 0.000 1.382 648 M HN 0.316 nan 8.290 nan 0.000 0.413 649 H N -1.359 117.675 119.070 -0.059 0.000 2.387 649 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 649 H C 1.667 176.982 175.328 -0.022 0.000 1.090 649 H CA 1.719 57.743 56.048 -0.040 0.000 1.332 649 H CB -0.778 28.966 29.762 -0.030 0.000 1.386 649 H HN 0.385 nan 8.280 nan 0.000 0.516 650 K N 0.449 120.450 120.400 -0.664 0.000 2.103 650 K HA 0.084 4.403 4.320 -0.000 0.000 0.204 650 K C 2.574 179.084 176.600 -0.148 0.000 1.052 650 K CA 1.028 57.099 56.287 -0.360 0.000 0.945 650 K CB 0.190 32.460 32.500 -0.382 0.000 0.722 650 K HN 0.222 nan 8.250 nan 0.000 0.443 651 I N 0.626 121.103 120.570 -0.156 0.000 2.286 651 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 651 I C 2.047 178.112 176.117 -0.087 0.000 1.115 651 I CA 0.961 62.202 61.300 -0.097 0.000 1.392 651 I CB -0.257 37.664 38.000 -0.132 0.000 1.065 651 I HN 0.236 nan 8.210 nan 0.000 0.418 652 C N -0.017 119.224 119.300 -0.099 0.000 2.512 652 C HA 0.010 4.470 4.460 -0.000 0.000 0.276 652 C C 1.524 176.490 174.990 -0.041 0.000 1.368 652 C CA -0.657 58.314 59.018 -0.077 0.000 1.755 652 C CB -0.815 26.877 27.740 -0.080 0.000 2.008 652 C HN 0.343 nan 8.230 nan 0.000 0.511 653 K N 1.618 121.999 120.400 -0.031 0.000 2.477 653 K HA 0.100 4.420 4.320 -0.000 0.000 0.275 653 K C 1.034 177.626 176.600 -0.012 0.000 1.054 653 K CA 1.303 57.583 56.287 -0.013 0.000 1.135 653 K CB -0.375 32.120 32.500 -0.009 0.000 0.854 653 K HN 0.650 nan 8.250 nan 0.000 0.484 654 G N 3.532 112.327 108.800 -0.009 0.000 2.179 654 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.257 654 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.257 654 G C -0.221 174.672 174.900 -0.011 0.000 1.010 654 G CA 0.887 45.982 45.100 -0.009 0.000 0.736 654 G HN 0.935 nan 8.290 nan 0.000 0.513 655 R N -1.882 118.609 120.500 -0.015 0.000 2.710 655 R HA 0.661 5.001 4.340 -0.000 0.000 0.270 655 R C -0.986 175.304 176.300 -0.017 0.000 1.021 655 R CA -0.600 55.490 56.100 -0.016 0.000 0.889 655 R CB 0.549 30.839 30.300 -0.017 0.000 1.243 655 R HN 0.039 nan 8.270 nan 0.000 0.464 656 T N 1.779 116.325 114.554 -0.013 0.000 2.780 656 T HA 0.388 4.737 4.350 -0.000 0.000 0.294 656 T C -0.485 174.210 174.700 -0.009 0.000 0.949 656 T CA -0.365 61.730 62.100 -0.008 0.000 1.074 656 T CB 1.083 69.952 68.868 0.002 0.000 0.910 656 T HN 0.309 nan 8.240 nan 0.000 0.501 657 V N 5.248 125.151 119.914 -0.019 0.000 2.540 657 V HA 0.505 4.625 4.120 -0.000 0.000 0.302 657 V C -0.180 175.911 176.094 -0.005 0.000 1.035 657 V CA -0.880 61.402 62.300 -0.030 0.000 0.873 657 V CB 1.688 33.444 31.823 -0.111 0.000 0.992 657 V HN 0.791 nan 8.190 nan 0.000 0.428 658 I N 5.625 126.218 120.570 0.038 0.000 2.362 658 I HA 0.490 4.659 4.170 -0.000 0.000 0.289 658 I C -0.665 175.508 176.117 0.094 0.000 0.994 658 I CA -0.315 61.021 61.300 0.060 0.000 1.158 658 I CB 1.635 39.683 38.000 0.079 0.000 1.315 658 I HN 0.451 nan 8.210 nan 0.000 0.451 659 I N 7.435 128.048 120.570 0.072 0.000 2.371 659 I HA 0.354 4.523 4.170 -0.000 0.000 0.282 659 I C -0.010 176.163 176.117 0.093 0.000 1.031 659 I CA -0.347 61.020 61.300 0.113 0.000 1.180 659 I CB 0.821 38.859 38.000 0.063 0.000 1.336 659 I HN 0.382 nan 8.210 nan 0.000 0.467 660 I N 5.781 126.408 120.570 0.094 0.000 2.416 660 I HA 0.533 4.703 4.170 -0.000 0.000 0.288 660 I C 0.460 176.584 176.117 0.012 0.000 1.051 660 I CA -0.030 61.287 61.300 0.029 0.000 1.375 660 I CB 0.989 38.991 38.000 0.003 0.000 1.407 660 I HN 0.603 nan 8.210 nan 0.000 0.516 661 A N 5.281 128.081 122.820 -0.035 0.000 2.488 661 A HA 0.527 4.847 4.320 -0.000 0.000 0.298 661 A C -0.275 177.257 177.584 -0.086 0.000 1.044 661 A CA -0.575 51.455 52.037 -0.012 0.000 0.693 661 A CB 1.076 20.131 19.000 0.092 0.000 1.272 661 A HN 0.754 nan 8.150 nan 0.000 0.402 662 H N 1.237 120.365 119.070 0.098 0.000 2.557 662 H HA 0.138 4.694 4.556 -0.000 0.000 0.281 662 H C 0.208 175.581 175.328 0.075 0.000 0.990 662 H CA 0.631 56.727 56.048 0.080 0.000 1.278 662 H CB 0.372 30.171 29.762 0.062 0.000 1.451 662 H HN 0.590 nan 8.280 nan 0.000 0.516 663 R N 2.011 122.631 120.500 0.200 0.000 2.351 663 R HA 0.021 4.360 4.340 -0.000 0.000 0.321 663 R C 0.547 176.934 176.300 0.144 0.000 1.182 663 R CA -0.270 55.918 56.100 0.147 0.000 1.011 663 R CB 0.565 30.955 30.300 0.150 0.000 1.048 663 R HN 0.004 nan 8.270 nan 0.000 0.490 664 L N 2.069 123.381 121.223 0.148 0.000 2.265 664 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 664 L C 2.464 179.481 176.870 0.245 0.000 1.117 664 L CA 1.669 56.643 54.840 0.224 0.000 0.782 664 L CB -0.762 41.448 42.059 0.251 0.000 0.914 664 L HN 0.606 nan 8.230 nan 0.000 0.441 665 S N -1.582 114.219 115.700 0.168 0.000 2.419 665 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 665 S C 1.879 176.533 174.600 0.089 0.000 1.016 665 S CA 1.372 59.642 58.200 0.117 0.000 0.974 665 S CB -0.974 62.251 63.200 0.042 0.000 0.786 665 S HN 0.593 nan 8.310 nan 0.000 0.492 666 T N 0.019 114.639 114.554 0.109 0.000 3.113 666 T HA 0.124 4.474 4.350 -0.000 0.000 0.263 666 T C 1.416 176.163 174.700 0.078 0.000 1.143 666 T CA 0.686 62.844 62.100 0.097 0.000 1.090 666 T CB -0.341 68.604 68.868 0.128 0.000 0.922 666 T HN 0.701 nan 8.240 nan 0.000 0.521 667 V N -3.180 116.797 119.914 0.105 0.000 3.477 667 V HA 0.436 4.555 4.120 -0.000 0.000 0.297 667 V C 1.941 178.080 176.094 0.074 0.000 1.433 667 V CA -0.750 61.608 62.300 0.098 0.000 1.052 667 V CB -0.187 31.724 31.823 0.147 0.000 0.895 667 V HN 0.146 nan 8.190 nan 0.000 0.438 668 K N 1.992 122.391 120.400 -0.002 0.000 2.034 668 K HA -0.197 4.123 4.320 -0.000 0.000 0.214 668 K C 1.146 177.661 176.600 -0.141 0.000 1.051 668 K CA 2.577 58.717 56.287 -0.246 0.000 0.931 668 K CB -0.223 32.083 32.500 -0.324 0.000 0.715 668 K HN 0.671 nan 8.250 nan 0.000 0.446 669 N N -0.142 118.512 118.700 -0.076 0.000 2.279 669 N HA 0.138 4.877 4.740 -0.000 0.000 0.226 669 N C -0.687 174.804 175.510 -0.030 0.000 1.126 669 N CA -0.564 52.456 53.050 -0.051 0.000 0.846 669 N CB 0.895 39.353 38.487 -0.048 0.000 1.050 669 N HN 0.138 nan 8.380 nan 0.000 0.502 670 A N 0.373 123.181 122.820 -0.020 0.000 2.386 670 A HA 0.086 4.405 4.320 -0.000 0.000 0.248 670 A C 0.735 178.307 177.584 -0.019 0.000 1.082 670 A CA -0.254 51.772 52.037 -0.019 0.000 0.789 670 A CB 0.447 19.441 19.000 -0.009 0.000 1.025 670 A HN 0.145 nan 8.150 nan 0.000 0.490 671 D N -0.058 120.330 120.400 -0.020 0.000 2.144 671 D HA -0.021 4.619 4.640 -0.000 0.000 0.200 671 D C 0.756 177.041 176.300 -0.026 0.000 0.978 671 D CA 1.400 55.389 54.000 -0.019 0.000 0.833 671 D CB 0.157 40.948 40.800 -0.015 0.000 0.961 671 D HN 0.501 nan 8.370 nan 0.000 0.470 672 R N -0.242 120.240 120.500 -0.029 0.000 2.626 672 R HA 0.497 4.837 4.340 -0.000 0.000 0.274 672 R C -1.455 174.815 176.300 -0.049 0.000 1.031 672 R CA -0.533 55.541 56.100 -0.042 0.000 0.898 672 R CB 1.757 32.039 30.300 -0.029 0.000 1.222 672 R HN -0.124 nan 8.270 nan 0.000 0.455 673 I N 4.935 125.451 120.570 -0.089 0.000 2.389 673 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 673 I C -0.214 175.851 176.117 -0.087 0.000 0.999 673 I CA -0.871 60.370 61.300 -0.099 0.000 1.129 673 I CB 1.732 39.597 38.000 -0.224 0.000 1.288 673 I HN 0.347 nan 8.210 nan 0.000 0.444 674 I N 7.189 127.737 120.570 -0.038 0.000 2.336 674 I HA 0.305 4.474 4.170 -0.000 0.000 0.292 674 I C -0.030 176.091 176.117 0.006 0.000 0.991 674 I CA -0.650 60.635 61.300 -0.026 0.000 1.227 674 I CB 1.594 39.577 38.000 -0.027 0.000 1.366 674 I HN 0.136 nan 8.210 nan 0.000 0.466 675 V N 7.229 127.153 119.914 0.016 0.000 2.347 675 V HA 0.419 4.539 4.120 -0.000 0.000 0.280 675 V C 0.386 176.507 176.094 0.045 0.000 1.021 675 V CA -0.540 61.799 62.300 0.065 0.000 0.847 675 V CB 1.511 33.395 31.823 0.102 0.000 0.990 675 V HN 0.601 nan 8.190 nan 0.000 0.444 676 M N 4.145 123.777 119.600 0.053 0.000 2.300 676 M HA 0.613 5.092 4.480 -0.000 0.000 0.348 676 M C -0.549 175.783 176.300 0.053 0.000 1.151 676 M CA -0.436 54.887 55.300 0.037 0.000 1.046 676 M CB 1.829 34.445 32.600 0.026 0.000 1.647 676 M HN 0.699 nan 8.290 nan 0.000 0.451 677 E N 2.236 122.459 120.200 0.039 0.000 2.287 677 E HA 0.291 4.641 4.350 -0.000 0.000 0.274 677 E C -1.143 175.475 176.600 0.031 0.000 0.896 677 E CA -0.379 56.045 56.400 0.040 0.000 0.788 677 E CB 1.096 30.815 29.700 0.032 0.000 1.244 677 E HN 0.542 nan 8.360 nan 0.000 0.408 678 K N 3.376 123.797 120.400 0.037 0.000 3.035 678 K HA -0.258 4.062 4.320 -0.000 0.000 0.262 678 K C 0.650 177.270 176.600 0.033 0.000 1.024 678 K CA 0.985 57.292 56.287 0.033 0.000 0.748 678 K CB -1.581 30.933 32.500 0.024 0.000 1.247 678 K HN 1.056 nan 8.250 nan 0.000 0.482 679 G N -0.701 108.121 108.800 0.037 0.000 2.176 679 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.232 679 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.232 679 G C -0.198 174.710 174.900 0.014 0.000 0.986 679 G CA 0.500 45.620 45.100 0.035 0.000 0.643 679 G HN 0.279 nan 8.290 nan 0.000 0.522 680 K N -0.096 120.310 120.400 0.009 0.000 2.371 680 K HA 0.600 4.920 4.320 -0.000 0.000 0.251 680 K C -0.052 176.544 176.600 -0.007 0.000 0.934 680 K CA -1.089 55.197 56.287 -0.002 0.000 0.798 680 K CB 2.153 34.656 32.500 0.004 0.000 1.204 680 K HN 0.130 nan 8.250 nan 0.000 0.427 681 I N 3.357 123.915 120.570 -0.021 0.000 2.471 681 I HA -0.079 4.090 4.170 -0.000 0.000 0.294 681 I C 1.246 177.359 176.117 -0.007 0.000 1.123 681 I CA -0.045 61.243 61.300 -0.020 0.000 1.336 681 I CB 0.336 38.315 38.000 -0.036 0.000 1.430 681 I HN 0.460 nan 8.210 nan 0.000 0.533 682 V N 5.594 125.510 119.914 0.004 0.000 2.535 682 V HA 0.007 4.126 4.120 -0.000 0.000 0.246 682 V C 0.859 176.956 176.094 0.005 0.000 1.045 682 V CA 1.389 63.694 62.300 0.007 0.000 1.058 682 V CB -0.274 31.558 31.823 0.016 0.000 0.689 682 V HN 0.713 nan 8.190 nan 0.000 0.461 683 E N -0.596 119.608 120.200 0.007 0.000 2.367 683 E HA 0.623 4.972 4.350 -0.000 0.000 0.273 683 E C -1.168 175.416 176.600 -0.026 0.000 0.903 683 E CA -0.608 55.789 56.400 -0.005 0.000 0.764 683 E CB 2.253 31.959 29.700 0.011 0.000 1.252 683 E HN 0.463 nan 8.360 nan 0.000 0.446 684 Q N 0.323 120.097 119.800 -0.043 0.000 2.435 684 Q HA 0.798 5.138 4.340 -0.000 0.000 0.282 684 Q C -0.595 175.357 176.000 -0.080 0.000 1.020 684 Q CA -1.077 54.687 55.803 -0.065 0.000 0.820 684 Q CB 2.553 31.265 28.738 -0.044 0.000 1.436 684 Q HN 0.692 nan 8.270 nan 0.000 0.395 685 G N 1.055 109.791 108.800 -0.106 0.000 2.343 685 G HA2 0.164 4.124 3.960 -0.000 0.000 0.289 685 G HA3 0.164 4.124 3.960 -0.000 0.000 0.289 685 G C -1.697 173.123 174.900 -0.133 0.000 1.295 685 G CA -1.063 43.975 45.100 -0.104 0.000 0.869 685 G HN 0.496 nan 8.290 nan 0.000 0.522 686 K N -0.906 119.430 120.400 -0.107 0.000 2.126 686 K HA 0.357 4.677 4.320 -0.000 0.000 0.257 686 K C 1.231 177.752 176.600 -0.132 0.000 1.007 686 K CA -0.327 55.907 56.287 -0.089 0.000 0.928 686 K CB 1.283 33.759 32.500 -0.039 0.000 1.013 686 K HN 0.708 nan 8.250 nan 0.000 0.473 687 H N 2.020 120.981 119.070 -0.183 0.000 2.252 687 H HA -0.190 4.365 4.556 -0.001 0.000 0.292 687 H C 1.303 176.564 175.328 -0.112 0.000 1.082 687 H CA 2.148 58.092 56.048 -0.174 0.000 1.229 687 H CB 0.368 30.086 29.762 -0.073 0.000 1.353 687 H HN 0.362 nan 8.280 nan 0.000 0.488 688 K N 0.578 120.995 120.400 0.029 0.000 2.152 688 K HA -0.136 4.183 4.320 -0.000 0.000 0.206 688 K C 2.174 178.732 176.600 -0.070 0.000 1.048 688 K CA 1.638 57.917 56.287 -0.014 0.000 0.933 688 K CB -0.192 32.329 32.500 0.035 0.000 0.721 688 K HN 0.651 nan 8.250 nan 0.000 0.447 689 E N 0.548 120.701 120.200 -0.078 0.000 2.028 689 E HA -0.050 4.299 4.350 -0.000 0.000 0.190 689 E C 2.238 178.784 176.600 -0.089 0.000 0.984 689 E CA 0.622 56.978 56.400 -0.072 0.000 0.800 689 E CB -0.155 29.506 29.700 -0.066 0.000 0.758 689 E HN 0.125 nan 8.360 nan 0.000 0.448 690 L N 0.646 121.780 121.223 -0.148 0.000 2.046 690 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 690 L C 2.493 179.346 176.870 -0.028 0.000 1.077 690 L CA 0.471 55.237 54.840 -0.124 0.000 0.747 690 L CB -0.262 41.609 42.059 -0.313 0.000 0.896 690 L HN 0.152 nan 8.230 nan 0.000 0.432 691 L N -0.164 121.005 121.223 -0.090 0.000 2.217 691 L HA -0.118 4.221 4.340 -0.000 0.000 0.211 691 L C 2.552 179.391 176.870 -0.052 0.000 1.107 691 L CA 1.721 56.505 54.840 -0.093 0.000 0.783 691 L CB -0.485 41.377 42.059 -0.328 0.000 0.919 691 L HN 0.324 nan 8.230 nan 0.000 0.442 692 S N -1.966 113.705 115.700 -0.049 0.000 2.650 692 S HA 0.038 4.508 4.470 -0.000 0.000 0.219 692 S C 0.794 175.390 174.600 -0.006 0.000 0.960 692 S CA -0.180 58.007 58.200 -0.022 0.000 0.925 692 S CB -0.371 62.816 63.200 -0.022 0.000 0.775 692 S HN 0.316 nan 8.310 nan 0.000 0.525 693 E N 2.099 122.299 120.200 0.000 0.000 2.121 693 E HA 0.343 4.693 4.350 -0.000 0.000 0.255 693 E C -2.208 174.410 176.600 0.030 0.000 0.906 693 E CA -2.524 53.883 56.400 0.012 0.000 0.745 693 E CB 1.690 31.394 29.700 0.007 0.000 1.155 693 E HN 0.119 nan 8.360 nan 0.000 0.424 694 P HA -0.127 nan 4.420 nan 0.000 0.216 694 P C 0.388 177.719 177.300 0.053 0.000 1.150 694 P CA 1.155 64.281 63.100 0.043 0.000 0.837 694 P CB 0.389 32.109 31.700 0.033 0.000 0.786 695 E N -0.401 119.822 120.200 0.038 0.000 2.494 695 E HA 0.030 4.379 4.350 -0.000 0.000 0.193 695 E C 0.479 177.099 176.600 0.034 0.000 1.074 695 E CA -0.073 56.345 56.400 0.030 0.000 0.867 695 E CB -0.121 29.587 29.700 0.014 0.000 0.924 695 E HN 0.320 nan 8.360 nan 0.000 0.502 696 S N 0.148 115.883 115.700 0.058 0.000 2.601 696 S HA 0.103 4.572 4.470 -0.000 0.000 0.271 696 S C 0.894 175.563 174.600 0.115 0.000 1.305 696 S CA -0.747 57.497 58.200 0.074 0.000 1.022 696 S CB 1.658 64.909 63.200 0.086 0.000 0.940 696 S HN 0.120 nan 8.310 nan 0.000 0.525 697 L N 1.719 123.008 121.223 0.110 0.000 2.141 697 L HA 0.077 4.416 4.340 -0.000 0.000 0.209 697 L C 1.971 178.991 176.870 0.250 0.000 1.094 697 L CA 1.636 56.563 54.840 0.145 0.000 0.763 697 L CB -1.346 40.767 42.059 0.091 0.000 0.908 697 L HN 0.917 nan 8.230 nan 0.000 0.437 698 Y N -0.906 119.454 120.300 0.100 0.000 2.200 698 Y HA -0.202 4.348 4.550 -0.000 0.000 0.290 698 Y C 2.873 178.835 175.900 0.104 0.000 1.137 698 Y CA 1.835 59.989 58.100 0.090 0.000 1.163 698 Y CB -0.346 38.125 38.460 0.017 0.000 0.988 698 Y HN 0.291 nan 8.280 nan 0.000 0.518 699 S N -0.861 114.934 115.700 0.159 0.000 2.368 699 S HA -0.266 4.204 4.470 -0.000 0.000 0.224 699 S C 1.994 176.658 174.600 0.106 0.000 1.029 699 S CA 1.382 59.634 58.200 0.088 0.000 0.988 699 S CB -0.913 62.349 63.200 0.105 0.000 0.838 699 S HN 0.693 nan 8.310 nan 0.000 0.462 700 Y N 1.873 122.185 120.300 0.019 0.000 2.128 700 Y HA -0.102 4.448 4.550 -0.001 0.000 0.284 700 Y C 1.839 177.734 175.900 -0.008 0.000 1.154 700 Y CA 1.873 59.980 58.100 0.012 0.000 1.149 700 Y CB -0.410 38.061 38.460 0.018 0.000 0.976 700 Y HN 0.252 nan 8.280 nan 0.000 0.505 701 L N -1.270 119.943 121.223 -0.017 0.000 2.093 701 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 701 L C 2.164 178.933 176.870 -0.169 0.000 1.085 701 L CA 1.433 56.190 54.840 -0.138 0.000 0.755 701 L CB -0.725 41.337 42.059 0.005 0.000 0.904 701 L HN 0.276 nan 8.230 nan 0.000 0.435 702 Y N 0.432 120.553 120.300 -0.299 0.000 2.439 702 Y HA -0.236 4.313 4.550 -0.000 0.000 0.292 702 Y C 2.641 178.435 175.900 -0.177 0.000 1.130 702 Y CA 1.181 59.121 58.100 -0.267 0.000 1.254 702 Y CB 0.093 38.341 38.460 -0.353 0.000 1.000 702 Y HN 0.150 nan 8.280 nan 0.000 0.554 703 Q N 0.006 119.749 119.800 -0.096 0.000 2.172 703 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 703 Q C 1.875 177.757 176.000 -0.197 0.000 0.964 703 Q CA 1.481 57.214 55.803 -0.118 0.000 0.855 703 Q CB -0.197 28.490 28.738 -0.085 0.000 0.918 703 Q HN 0.581 nan 8.270 nan 0.000 0.444 704 L N 0.269 121.333 121.223 -0.266 0.000 2.131 704 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 704 L C 0.917 177.672 176.870 -0.193 0.000 1.087 704 L CA 0.339 55.034 54.840 -0.242 0.000 0.767 704 L CB -0.452 41.431 42.059 -0.294 0.000 0.917 704 L HN 0.263 nan 8.230 nan 0.000 0.441 705 Q N 0.410 120.076 119.800 -0.223 0.000 2.300 705 Q HA 0.123 4.463 4.340 -0.000 0.000 0.280 705 Q C -0.149 175.735 176.000 -0.194 0.000 1.033 705 Q CA 0.091 55.775 55.803 -0.199 0.000 0.903 705 Q CB 0.715 29.313 28.738 -0.233 0.000 1.195 705 Q HN 0.118 nan 8.270 nan 0.000 0.386 706 S N 2.394 118.018 115.700 -0.127 0.000 3.432 706 S HA -0.130 4.339 4.470 -0.000 0.000 0.521 706 S C -1.084 173.461 174.600 -0.092 0.000 0.696 706 S CA 0.902 59.043 58.200 -0.098 0.000 1.382 706 S CB -0.947 62.188 63.200 -0.108 0.000 0.981 706 S HN 0.881 nan 8.310 nan 0.000 0.813 707 D N 0.000 120.358 120.400 -0.070 0.000 6.856 707 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 707 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 707 D CB 0.000 40.763 40.800 -0.061 0.000 0.688 707 D HN 0.000 nan 8.370 nan 0.000 0.683