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 1isw_1_B DATA FIRST_RESID 501 DATA SEQUENCE AESTLGAAAA QSGRYFGTAI ASGKLGDSAY TTIASREFNM VTAENEMKID DATA SEQUENCE ATEPQRGQFN FSAGDRVYNW AVQNGKQVRG HTLAWHSQQP GWMQSLSGST DATA SEQUENCE LRQAMIDHIN GVMGHYKGKI AQWDVVNEAF SDDGSGGRRD SNLQRTGNDW DATA SEQUENCE IEVAFRTARA ADPAAKLcYN DYNIENWTWA KTQGVYNMVR DFKQRGVPID DATA SEQUENCE cVGFQSHFNS GSPYNSNFRT TLQNFAALGV DVAITELDIQ GASSSTYAAV DATA SEQUENCE TNDcLAVSRc LGITVWGVRD TDSWRSGDTP LLFNGDGSKK AAYTAVLNAL DATA SEQUENCE NGGSSTPPPS GGGQIKGVGS GRcLDVPNAS TTDGTQVQLY DcHSATNQQW DATA SEQUENCE TYTDAGELRV YGDKcLDAAG TGNGTKVQIY ScWGGDNQKW RLNSDGSIVG DATA SEQUENCE VQSGLcLDAV GGGTANGTLI QLYScSNGSN QRWTRT 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 501 A HA 0.000 nan 4.320 nan 0.000 0.244 501 A C 0.000 177.579 177.584 -0.008 0.000 1.274 501 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 501 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 502 E N -0.291 119.902 120.200 -0.011 0.000 2.846 502 E HA 0.370 4.720 4.350 -0.000 0.000 0.211 502 E C 0.588 177.178 176.600 -0.016 0.000 0.975 502 E CA 0.730 57.120 56.400 -0.018 0.000 1.211 502 E CB 0.654 30.344 29.700 -0.016 0.000 1.052 502 E HN 0.289 nan 8.360 nan 0.000 0.487 503 S N 0.578 116.273 115.700 -0.007 0.000 2.492 503 S HA 0.056 4.526 4.470 -0.000 0.000 0.218 503 S C 0.841 175.460 174.600 0.032 0.000 1.016 503 S CA 0.904 59.110 58.200 0.011 0.000 0.916 503 S CB 0.218 63.421 63.200 0.005 0.000 0.791 503 S HN 0.504 nan 8.310 nan 0.000 0.513 504 T N -1.032 113.524 114.554 0.003 0.000 2.924 504 T HA 0.554 4.904 4.350 -0.000 0.000 0.291 504 T C 1.142 175.792 174.700 -0.083 0.000 1.045 504 T CA -0.791 61.309 62.100 0.000 0.000 1.015 504 T CB 1.153 70.004 68.868 -0.027 0.000 1.103 504 T HN 0.061 nan 8.240 nan 0.000 0.496 505 L N 1.292 122.408 121.223 -0.179 0.000 2.012 505 L HA 0.049 4.389 4.340 -0.000 0.000 0.210 505 L C 2.980 179.784 176.870 -0.110 0.000 1.073 505 L CA 1.885 56.507 54.840 -0.364 0.000 0.748 505 L CB -1.120 40.496 42.059 -0.739 0.000 0.891 505 L HN 0.985 nan 8.230 nan 0.000 0.431 506 G N -0.383 108.419 108.800 0.004 0.000 2.421 506 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.216 506 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.216 506 G C 1.774 176.727 174.900 0.088 0.000 1.171 506 G CA 0.856 46.039 45.100 0.139 0.000 0.775 506 G HN 0.470 nan 8.290 nan 0.000 0.543 507 A N 1.052 123.889 122.820 0.029 0.000 1.930 507 A HA 0.310 4.630 4.320 -0.000 0.000 0.217 507 A C 2.806 180.399 177.584 0.015 0.000 1.175 507 A CA 2.193 54.243 52.037 0.020 0.000 0.627 507 A CB -0.742 18.259 19.000 0.001 0.000 0.815 507 A HN 0.765 nan 8.150 nan 0.000 0.443 508 A N -0.008 122.806 122.820 -0.009 0.000 1.877 508 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 508 A C 2.518 180.110 177.584 0.014 0.000 1.186 508 A CA 2.100 54.126 52.037 -0.019 0.000 0.620 508 A CB -1.098 17.860 19.000 -0.071 0.000 0.822 508 A HN 1.090 nan 8.150 nan 0.000 0.443 509 A N -0.174 122.678 122.820 0.052 0.000 1.978 509 A HA 0.140 4.460 4.320 -0.000 0.000 0.220 509 A C 2.407 180.037 177.584 0.076 0.000 1.170 509 A CA 2.002 54.101 52.037 0.102 0.000 0.636 509 A CB -0.914 18.221 19.000 0.225 0.000 0.810 509 A HN 1.132 nan 8.150 nan 0.000 0.448 510 A N -0.744 122.122 122.820 0.077 0.000 2.125 510 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 510 A C 1.926 179.533 177.584 0.040 0.000 1.156 510 A CA 1.285 53.361 52.037 0.066 0.000 0.671 510 A CB -0.429 18.609 19.000 0.063 0.000 0.794 510 A HN 0.675 nan 8.150 nan 0.000 0.459 511 Q N -0.081 119.736 119.800 0.028 0.000 2.482 511 Q HA -0.025 4.315 4.340 -0.000 0.000 0.209 511 Q C 1.252 177.260 176.000 0.014 0.000 0.961 511 Q CA 1.075 56.888 55.803 0.017 0.000 0.945 511 Q CB -0.033 28.710 28.738 0.008 0.000 1.012 511 Q HN 0.767 nan 8.270 nan 0.000 0.515 512 S N -2.041 113.670 115.700 0.018 0.000 2.730 512 S HA 0.364 4.834 4.470 -0.000 0.000 0.244 512 S C 1.058 175.664 174.600 0.010 0.000 1.022 512 S CA 0.098 58.304 58.200 0.010 0.000 1.014 512 S CB 0.910 64.113 63.200 0.006 0.000 0.963 512 S HN 0.379 nan 8.310 nan 0.000 0.540 513 G N 1.496 110.309 108.800 0.021 0.000 2.147 513 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 513 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 513 G C 0.012 174.929 174.900 0.029 0.000 1.005 513 G CA 0.160 45.277 45.100 0.028 0.000 0.713 513 G HN 0.650 nan 8.290 nan 0.000 0.515 514 R N -1.205 119.308 120.500 0.021 0.000 2.923 514 R HA 0.722 5.062 4.340 -0.000 0.000 0.252 514 R C -0.033 176.301 176.300 0.056 0.000 1.130 514 R CA -0.834 55.248 56.100 -0.029 0.000 1.043 514 R CB 1.006 31.244 30.300 -0.103 0.000 1.205 514 R HN 0.436 nan 8.270 nan 0.000 0.495 515 Y N -1.251 119.101 120.300 0.088 0.000 2.602 515 Y HA 0.720 5.270 4.550 -0.000 0.000 0.330 515 Y C -1.113 174.894 175.900 0.179 0.000 1.114 515 Y CA -1.786 56.387 58.100 0.121 0.000 1.182 515 Y CB 1.019 39.526 38.460 0.078 0.000 1.305 515 Y HN 0.440 nan 8.280 nan 0.000 0.502 516 F N 1.308 121.509 119.950 0.420 0.000 2.612 516 F HA 0.750 5.277 4.527 -0.000 0.000 0.332 516 F C -0.089 176.026 175.800 0.526 0.000 1.167 516 F CA -0.804 57.431 58.000 0.393 0.000 0.970 516 F CB 1.476 40.635 39.000 0.265 0.000 1.234 516 F HN 0.951 nan 8.300 nan 0.000 0.453 517 G N 2.026 111.053 108.800 0.379 0.000 2.932 517 G HA2 0.642 4.602 3.960 -0.000 0.000 0.283 517 G HA3 0.642 4.602 3.960 -0.000 0.000 0.283 517 G C -1.296 173.446 174.900 -0.263 0.000 1.336 517 G CA -0.654 44.559 45.100 0.188 0.000 1.056 517 G HN 0.634 nan 8.290 nan 0.000 0.522 518 T N -2.100 112.112 114.554 -0.569 0.000 2.754 518 T HA 0.641 4.991 4.350 -0.000 0.000 0.296 518 T C -1.159 173.257 174.700 -0.474 0.000 1.205 518 T CA 0.179 61.831 62.100 -0.747 0.000 1.009 518 T CB 1.367 69.335 68.868 -1.500 0.000 1.368 518 T HN 1.267 nan 8.240 nan 0.000 0.509 519 A N 2.369 124.871 122.820 -0.531 0.000 2.276 519 A HA 0.718 5.038 4.320 -0.000 0.000 0.316 519 A C -0.524 176.779 177.584 -0.467 0.000 1.229 519 A CA -0.610 51.030 52.037 -0.662 0.000 0.851 519 A CB 0.153 18.304 19.000 -1.415 0.000 1.165 519 A HN 0.644 nan 8.150 nan 0.000 0.513 520 I N 1.949 122.316 120.570 -0.338 0.000 2.392 520 I HA 0.498 4.668 4.170 -0.000 0.000 0.295 520 I C 0.579 176.580 176.117 -0.193 0.000 0.985 520 I CA -0.240 60.931 61.300 -0.216 0.000 1.221 520 I CB 1.332 39.182 38.000 -0.249 0.000 1.366 520 I HN 0.702 nan 8.210 nan 0.000 0.467 521 A N 4.213 126.940 122.820 -0.154 0.000 2.271 521 A HA 0.472 4.792 4.320 -0.000 0.000 0.317 521 A C 1.031 178.481 177.584 -0.223 0.000 1.245 521 A CA -0.328 51.596 52.037 -0.189 0.000 0.857 521 A CB 0.744 19.618 19.000 -0.210 0.000 1.175 521 A HN 0.828 nan 8.150 nan 0.000 0.512 522 S N 2.627 118.239 115.700 -0.146 0.000 2.387 522 S HA -0.152 4.318 4.470 -0.000 0.000 0.230 522 S C 1.780 176.287 174.600 -0.155 0.000 1.035 522 S CA 1.642 59.766 58.200 -0.127 0.000 1.014 522 S CB -0.681 62.496 63.200 -0.038 0.000 0.836 522 S HN 1.249 nan 8.310 nan 0.000 0.466 523 G N 1.252 109.961 108.800 -0.152 0.000 2.559 523 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.216 523 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.216 523 G C 1.351 176.112 174.900 -0.232 0.000 1.126 523 G CA 0.347 45.357 45.100 -0.150 0.000 0.778 523 G HN 0.599 nan 8.290 nan 0.000 0.543 524 K N -0.426 119.742 120.400 -0.387 0.000 2.353 524 K HA 0.326 4.646 4.320 -0.000 0.000 0.195 524 K C 1.823 178.104 176.600 -0.531 0.000 1.031 524 K CA -0.320 55.597 56.287 -0.617 0.000 1.079 524 K CB 0.245 31.998 32.500 -1.244 0.000 0.857 524 K HN 0.225 nan 8.250 nan 0.000 0.535 525 L N 0.370 121.383 121.223 -0.350 0.000 2.456 525 L HA -0.055 4.285 4.340 -0.000 0.000 0.224 525 L C 1.950 178.770 176.870 -0.083 0.000 1.148 525 L CA 0.849 55.551 54.840 -0.230 0.000 0.825 525 L CB -0.278 41.611 42.059 -0.283 0.000 0.937 525 L HN 0.282 nan 8.230 nan 0.000 0.450 526 G N -1.686 107.058 108.800 -0.094 0.000 2.880 526 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.209 526 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.209 526 G C 0.345 175.230 174.900 -0.025 0.000 1.157 526 G CA -0.179 44.900 45.100 -0.035 0.000 0.779 526 G HN 0.166 nan 8.290 nan 0.000 0.539 527 D N 0.682 121.051 120.400 -0.052 0.000 2.365 527 D HA 0.220 4.860 4.640 -0.000 0.000 0.237 527 D C 1.406 177.743 176.300 0.062 0.000 1.190 527 D CA -0.137 53.854 54.000 -0.014 0.000 0.867 527 D CB 1.315 42.078 40.800 -0.063 0.000 1.050 527 D HN -0.030 nan 8.370 nan 0.000 0.491 528 S N 3.139 118.872 115.700 0.055 0.000 2.370 528 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 528 S C 1.909 176.553 174.600 0.073 0.000 1.033 528 S CA 1.596 59.838 58.200 0.069 0.000 1.011 528 S CB 0.003 63.230 63.200 0.046 0.000 0.852 528 S HN 0.624 nan 8.310 nan 0.000 0.457 529 A N -0.334 122.523 122.820 0.062 0.000 1.972 529 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 529 A C 1.973 179.589 177.584 0.053 0.000 1.169 529 A CA 1.579 53.642 52.037 0.044 0.000 0.635 529 A CB -0.984 18.038 19.000 0.037 0.000 0.810 529 A HN 0.771 nan 8.150 nan 0.000 0.446 530 Y N 1.652 121.920 120.300 -0.053 0.000 2.133 530 Y HA -0.215 4.335 4.550 -0.000 0.000 0.287 530 Y C 2.920 178.784 175.900 -0.060 0.000 1.134 530 Y CA 2.646 60.698 58.100 -0.081 0.000 1.133 530 Y CB -0.566 37.833 38.460 -0.101 0.000 0.987 530 Y HN 0.432 nan 8.280 nan 0.000 0.502 531 T N -3.251 111.409 114.554 0.177 0.000 2.788 531 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 531 T C 1.809 176.603 174.700 0.156 0.000 1.044 531 T CA 1.818 64.039 62.100 0.202 0.000 1.139 531 T CB -1.164 67.897 68.868 0.321 0.000 0.867 531 T HN 0.351 nan 8.240 nan 0.000 0.454 532 T N 2.257 116.852 114.554 0.069 0.000 2.684 532 T HA 0.018 4.368 4.350 -0.000 0.000 0.267 532 T C 1.914 176.575 174.700 -0.064 0.000 1.036 532 T CA 1.605 63.713 62.100 0.013 0.000 1.148 532 T CB -0.471 68.391 68.868 -0.008 0.000 0.863 532 T HN 0.429 nan 8.240 nan 0.000 0.436 533 I N 1.109 121.581 120.570 -0.163 0.000 2.163 533 I HA -0.124 4.046 4.170 -0.000 0.000 0.240 533 I C 2.990 178.945 176.117 -0.270 0.000 1.081 533 I CA 1.058 62.154 61.300 -0.341 0.000 1.353 533 I CB -0.608 37.023 38.000 -0.615 0.000 1.054 533 I HN 0.181 nan 8.210 nan 0.000 0.407 534 A N 0.017 122.735 122.820 -0.170 0.000 1.892 534 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 534 A C 2.516 180.297 177.584 0.329 0.000 1.188 534 A CA 2.515 54.626 52.037 0.122 0.000 0.631 534 A CB -0.936 17.982 19.000 -0.137 0.000 0.822 534 A HN 0.406 nan 8.150 nan 0.000 0.447 535 S N -1.119 114.760 115.700 0.298 0.000 2.383 535 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 535 S C 2.223 176.822 174.600 -0.003 0.000 1.026 535 S CA 1.460 59.739 58.200 0.132 0.000 0.981 535 S CB -0.350 62.878 63.200 0.047 0.000 0.818 535 S HN 0.625 nan 8.310 nan 0.000 0.472 536 R N 0.296 120.766 120.500 -0.050 0.000 2.073 536 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 536 R C 1.807 178.016 176.300 -0.152 0.000 1.120 536 R CA 1.473 57.516 56.100 -0.095 0.000 0.967 536 R CB -0.139 30.102 30.300 -0.099 0.000 0.862 536 R HN 0.349 nan 8.270 nan 0.000 0.436 537 E N -0.388 119.619 120.200 -0.321 0.000 2.250 537 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 537 E C -0.154 176.070 176.600 -0.627 0.000 0.986 537 E CA 0.534 56.602 56.400 -0.553 0.000 0.849 537 E CB 0.225 29.403 29.700 -0.870 0.000 0.797 537 E HN 0.146 nan 8.360 nan 0.000 0.482 538 F N 1.300 121.327 119.950 0.127 0.000 2.538 538 F HA 0.261 4.788 4.527 -0.000 0.000 0.325 538 F C 0.973 176.840 175.800 0.111 0.000 1.066 538 F CA -1.195 56.910 58.000 0.176 0.000 0.946 538 F CB 0.830 39.941 39.000 0.185 0.000 1.199 538 F HN -0.192 nan 8.300 nan 0.000 0.473 539 N N 0.357 119.244 118.700 0.312 0.000 2.197 539 N HA 0.323 5.063 4.740 -0.000 0.000 0.228 539 N C -0.691 174.870 175.510 0.085 0.000 1.212 539 N CA -0.085 53.057 53.050 0.154 0.000 0.883 539 N CB 0.754 39.321 38.487 0.132 0.000 1.107 539 N HN 0.574 nan 8.380 nan 0.000 0.519 540 M N 0.560 120.220 119.600 0.100 0.000 2.378 540 M HA 0.587 5.067 4.480 -0.000 0.000 0.289 540 M C -2.138 174.124 176.300 -0.063 0.000 1.136 540 M CA -0.825 54.410 55.300 -0.108 0.000 0.917 540 M CB 2.399 34.757 32.600 -0.404 0.000 1.669 540 M HN -0.160 nan 8.290 nan 0.000 0.461 541 V N 2.949 122.797 119.914 -0.109 0.000 2.789 541 V HA 0.809 4.929 4.120 -0.000 0.000 0.311 541 V C -0.746 175.262 176.094 -0.142 0.000 1.073 541 V CA -0.511 61.736 62.300 -0.088 0.000 0.921 541 V CB 2.624 34.465 31.823 0.029 0.000 1.009 541 V HN 0.901 nan 8.190 nan 0.000 0.426 542 T N 3.143 117.597 114.554 -0.167 0.000 2.848 542 T HA 0.640 4.990 4.350 -0.000 0.000 0.285 542 T C -0.103 174.490 174.700 -0.179 0.000 0.995 542 T CA -0.296 61.710 62.100 -0.157 0.000 0.970 542 T CB 1.666 70.466 68.868 -0.113 0.000 0.976 542 T HN 0.948 nan 8.240 nan 0.000 0.441 543 A N 1.982 124.746 122.820 -0.092 0.000 2.451 543 A HA 0.274 4.594 4.320 -0.000 0.000 0.266 543 A C 1.349 178.898 177.584 -0.058 0.000 1.119 543 A CA -0.318 51.683 52.037 -0.059 0.000 0.786 543 A CB -0.046 18.971 19.000 0.028 0.000 1.061 543 A HN 1.060 nan 8.150 nan 0.000 0.503 544 E N 2.151 122.232 120.200 -0.198 0.000 2.153 544 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 544 E C 0.630 177.301 176.600 0.117 0.000 0.988 544 E CA 1.687 57.938 56.400 -0.248 0.000 0.811 544 E CB 0.093 29.552 29.700 -0.402 0.000 0.746 544 E HN 0.809 nan 8.360 nan 0.000 0.466 545 N N -1.264 117.505 118.700 0.115 0.000 1.983 545 N HA -0.026 4.714 4.740 -0.000 0.000 0.234 545 N C 0.630 176.241 175.510 0.169 0.000 1.339 545 N CA 0.175 53.332 53.050 0.179 0.000 0.826 545 N CB 0.292 38.855 38.487 0.127 0.000 1.156 545 N HN -0.021 nan 8.380 nan 0.000 0.468 546 E N 0.767 121.048 120.200 0.135 0.000 2.401 546 E HA 0.068 4.418 4.350 -0.000 0.000 0.199 546 E C 1.078 177.818 176.600 0.233 0.000 1.023 546 E CA 0.958 57.454 56.400 0.159 0.000 0.859 546 E CB -0.024 29.756 29.700 0.133 0.000 0.780 546 E HN 0.357 nan 8.360 nan 0.000 0.523 547 M N -0.249 119.502 119.600 0.252 0.000 2.412 547 M HA 0.163 4.643 4.480 -0.000 0.000 0.315 547 M C -0.086 176.436 176.300 0.369 0.000 1.092 547 M CA -0.121 55.386 55.300 0.346 0.000 0.974 547 M CB 0.686 33.453 32.600 0.278 0.000 1.437 547 M HN -0.167 nan 8.290 nan 0.000 0.524 548 K N 0.514 121.090 120.400 0.293 0.000 2.118 548 K HA 0.289 4.609 4.320 -0.000 0.000 0.240 548 K C 1.092 177.861 176.600 0.282 0.000 1.035 548 K CA -0.278 56.172 56.287 0.271 0.000 0.899 548 K CB 1.230 33.883 32.500 0.256 0.000 1.085 548 K HN 0.065 nan 8.250 nan 0.000 0.498 549 I N 1.292 121.976 120.570 0.190 0.000 2.099 549 I HA -0.340 3.830 4.170 -0.000 0.000 0.239 549 I C 2.027 178.152 176.117 0.012 0.000 1.066 549 I CA 1.602 62.898 61.300 -0.006 0.000 1.324 549 I CB -0.551 37.270 38.000 -0.300 0.000 1.037 549 I HN 0.749 nan 8.210 nan 0.000 0.401 550 D N 1.767 122.145 120.400 -0.037 0.000 2.182 550 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 550 D C 1.936 178.270 176.300 0.056 0.000 0.986 550 D CA 1.582 55.565 54.000 -0.028 0.000 0.847 550 D CB -0.346 40.410 40.800 -0.073 0.000 0.942 550 D HN 0.386 nan 8.370 nan 0.000 0.467 551 A N 0.356 123.236 122.820 0.100 0.000 2.021 551 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 551 A C 2.260 179.913 177.584 0.114 0.000 1.163 551 A CA 1.755 53.858 52.037 0.109 0.000 0.676 551 A CB -0.611 18.472 19.000 0.137 0.000 0.818 551 A HN 0.437 nan 8.150 nan 0.000 0.453 552 T N -3.344 111.327 114.554 0.196 0.000 3.037 552 T HA 0.203 4.553 4.350 -0.000 0.000 0.251 552 T C 0.535 175.290 174.700 0.091 0.000 1.079 552 T CA 0.721 62.912 62.100 0.151 0.000 1.067 552 T CB 0.114 69.223 68.868 0.402 0.000 0.948 552 T HN 0.434 nan 8.240 nan 0.000 0.496 553 E N 1.376 121.680 120.200 0.173 0.000 3.352 553 E HA 0.280 4.630 4.350 -0.000 0.000 0.254 553 E C -2.426 174.294 176.600 0.200 0.000 1.229 553 E CA -1.959 54.451 56.400 0.018 0.000 0.949 553 E CB 1.330 31.103 29.700 0.121 0.000 1.373 553 E HN 0.045 nan 8.360 nan 0.000 0.392 554 P HA -0.170 nan 4.420 nan 0.000 0.216 554 P C -0.105 177.316 177.300 0.202 0.000 1.153 554 P CA 1.231 64.409 63.100 0.130 0.000 0.858 554 P CB 0.272 31.978 31.700 0.010 0.000 0.789 555 Q N -1.477 118.251 119.800 -0.119 0.000 2.413 555 Q HA 0.281 4.621 4.340 -0.000 0.000 0.276 555 Q C -0.266 175.110 176.000 -1.040 0.000 1.099 555 Q CA -0.983 54.522 55.803 -0.498 0.000 0.814 555 Q CB 1.781 30.333 28.738 -0.310 0.000 1.379 555 Q HN -0.019 nan 8.270 nan 0.000 0.436 556 R N -0.123 119.316 120.500 -1.768 0.000 2.480 556 R HA 0.176 4.516 4.340 -0.000 0.000 0.303 556 R C 0.840 176.643 176.300 -0.829 0.000 0.985 556 R CA 1.713 56.773 56.100 -1.735 0.000 1.051 556 R CB -0.315 29.110 30.300 -1.459 0.000 0.935 556 R HN 0.928 nan 8.270 nan 0.000 0.410 557 G N 2.797 111.179 108.800 -0.696 0.000 2.199 557 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 557 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 557 G C 0.003 174.659 174.900 -0.406 0.000 0.982 557 G CA 0.403 45.254 45.100 -0.415 0.000 0.632 557 G HN 0.609 nan 8.290 nan 0.000 0.529 558 Q N 0.293 119.770 119.800 -0.537 0.000 2.425 558 Q HA 0.652 4.992 4.340 -0.000 0.000 0.254 558 Q C -0.633 175.079 176.000 -0.480 0.000 1.032 558 Q CA -0.867 54.714 55.803 -0.370 0.000 0.798 558 Q CB 0.217 28.792 28.738 -0.271 0.000 1.210 558 Q HN 0.176 nan 8.270 nan 0.000 0.491 559 F N 2.224 122.061 119.950 -0.188 0.000 2.371 559 F HA 0.411 4.938 4.527 -0.000 0.000 0.329 559 F C 0.735 176.206 175.800 -0.548 0.000 1.107 559 F CA -0.396 57.367 58.000 -0.394 0.000 1.137 559 F CB 1.082 39.842 39.000 -0.401 0.000 1.214 559 F HN 0.486 nan 8.300 nan 0.000 0.536 560 N N 2.019 120.336 118.700 -0.638 0.000 2.519 560 N HA 0.210 4.950 4.740 -0.000 0.000 0.291 560 N C -1.159 173.973 175.510 -0.631 0.000 1.107 560 N CA -0.272 52.492 53.050 -0.477 0.000 0.904 560 N CB 0.761 39.128 38.487 -0.200 0.000 1.500 560 N HN 0.390 nan 8.380 nan 0.000 0.510 561 F N 1.030 120.943 119.950 -0.062 0.000 2.683 561 F HA 0.151 4.678 4.527 -0.000 0.000 0.306 561 F C 2.227 178.073 175.800 0.075 0.000 1.102 561 F CA -0.255 57.711 58.000 -0.057 0.000 1.244 561 F CB 0.129 38.804 39.000 -0.543 0.000 1.029 561 F HN 0.447 nan 8.300 nan 0.000 0.545 562 S N 0.849 116.645 115.700 0.160 0.000 2.359 562 S HA -0.285 4.185 4.470 -0.000 0.000 0.223 562 S C 2.386 177.092 174.600 0.178 0.000 1.039 562 S CA 1.288 59.581 58.200 0.155 0.000 1.042 562 S CB -0.914 62.340 63.200 0.090 0.000 0.915 562 S HN 0.273 nan 8.310 nan 0.000 0.439 563 A N 2.036 124.949 122.820 0.155 0.000 1.902 563 A HA 0.226 4.546 4.320 -0.000 0.000 0.217 563 A C 2.467 180.175 177.584 0.207 0.000 1.181 563 A CA 1.639 53.765 52.037 0.147 0.000 0.623 563 A CB -1.803 17.266 19.000 0.114 0.000 0.818 563 A HN 0.693 nan 8.150 nan 0.000 0.443 564 G N -0.309 108.670 108.800 0.299 0.000 2.422 564 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 564 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 564 G C 1.079 176.236 174.900 0.428 0.000 1.146 564 G CA 1.260 46.588 45.100 0.381 0.000 0.769 564 G HN 0.456 nan 8.290 nan 0.000 0.547 565 D N 0.184 120.865 120.400 0.468 0.000 2.219 565 D HA -0.005 4.635 4.640 -0.000 0.000 0.205 565 D C 2.683 179.196 176.300 0.354 0.000 0.970 565 D CA 0.349 54.627 54.000 0.462 0.000 0.851 565 D CB -0.139 40.898 40.800 0.395 0.000 0.943 565 D HN 0.271 nan 8.370 nan 0.000 0.488 566 R N 0.250 120.907 120.500 0.261 0.000 2.081 566 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 566 R C 2.280 178.709 176.300 0.215 0.000 1.131 566 R CA 0.797 57.018 56.100 0.202 0.000 0.960 566 R CB -0.463 29.916 30.300 0.133 0.000 0.856 566 R HN 0.108 nan 8.270 nan 0.000 0.436 567 V N 0.315 120.344 119.914 0.192 0.000 2.270 567 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 567 V C 2.005 178.239 176.094 0.234 0.000 1.043 567 V CA 1.818 64.216 62.300 0.163 0.000 1.014 567 V CB -0.715 31.163 31.823 0.093 0.000 0.645 567 V HN 0.268 nan 8.190 nan 0.000 0.447 568 Y N 2.057 122.441 120.300 0.140 0.000 2.081 568 Y HA -0.314 4.236 4.550 -0.000 0.000 0.280 568 Y C 2.593 178.578 175.900 0.141 0.000 1.163 568 Y CA 2.271 60.438 58.100 0.112 0.000 1.135 568 Y CB -0.511 38.036 38.460 0.145 0.000 0.970 568 Y HN 0.293 nan 8.280 nan 0.000 0.498 569 N N -0.482 118.349 118.700 0.219 0.000 2.094 569 N HA -0.270 4.470 4.740 -0.000 0.000 0.191 569 N C 1.575 177.108 175.510 0.040 0.000 1.023 569 N CA 1.774 54.893 53.050 0.115 0.000 0.857 569 N CB -1.219 37.390 38.487 0.203 0.000 1.013 569 N HN 0.686 nan 8.380 nan 0.000 0.426 570 W N 1.788 123.062 121.300 -0.043 0.000 2.388 570 W HA -0.014 4.646 4.660 -0.000 0.000 0.294 570 W C 2.335 178.796 176.519 -0.098 0.000 1.212 570 W CA 1.979 59.298 57.345 -0.044 0.000 1.271 570 W CB -0.281 29.177 29.460 -0.003 0.000 1.126 570 W HN 0.090 nan 8.180 nan 0.000 0.535 571 A N 0.281 123.166 122.820 0.108 0.000 1.858 571 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 571 A C 2.097 179.491 177.584 -0.316 0.000 1.190 571 A CA 3.115 55.103 52.037 -0.082 0.000 0.617 571 A CB -1.620 17.334 19.000 -0.078 0.000 0.827 571 A HN 0.536 nan 8.150 nan 0.000 0.443 572 V N -1.958 117.713 119.914 -0.405 0.000 2.358 572 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 572 V C 2.399 178.330 176.094 -0.273 0.000 1.047 572 V CA 2.471 64.561 62.300 -0.350 0.000 1.035 572 V CB -1.336 30.247 31.823 -0.401 0.000 0.658 572 V HN 0.572 nan 8.190 nan 0.000 0.452 573 Q N 1.284 120.916 119.800 -0.281 0.000 2.297 573 Q HA -0.129 4.211 4.340 -0.000 0.000 0.208 573 Q C 1.606 177.405 176.000 -0.335 0.000 0.981 573 Q CA 1.991 57.639 55.803 -0.257 0.000 0.876 573 Q CB -0.286 28.312 28.738 -0.233 0.000 0.921 573 Q HN 0.769 nan 8.270 nan 0.000 0.446 574 N N -0.915 117.499 118.700 -0.477 0.000 2.275 574 N HA 0.162 4.902 4.740 -0.000 0.000 0.236 574 N C -0.241 175.079 175.510 -0.317 0.000 1.154 574 N CA 0.670 53.428 53.050 -0.486 0.000 0.866 574 N CB 1.135 39.096 38.487 -0.877 0.000 1.093 574 N HN 0.342 nan 8.380 nan 0.000 0.515 575 G N 1.470 110.125 108.800 -0.242 0.000 2.273 575 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.280 575 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.280 575 G C -0.159 174.664 174.900 -0.130 0.000 1.047 575 G CA 0.574 45.579 45.100 -0.159 0.000 0.869 575 G HN 0.244 nan 8.290 nan 0.000 0.502 576 K N -0.285 120.022 120.400 -0.155 0.000 2.208 576 K HA 0.649 4.969 4.320 -0.000 0.000 0.247 576 K C 0.603 177.129 176.600 -0.122 0.000 0.953 576 K CA -0.603 55.626 56.287 -0.098 0.000 0.837 576 K CB 1.447 33.918 32.500 -0.048 0.000 1.131 576 K HN 0.366 nan 8.250 nan 0.000 0.431 577 Q N 0.281 120.012 119.800 -0.115 0.000 2.249 577 Q HA 0.550 4.890 4.340 -0.000 0.000 0.226 577 Q C -0.755 175.144 176.000 -0.167 0.000 0.983 577 Q CA -0.933 54.788 55.803 -0.136 0.000 0.930 577 Q CB 1.440 30.090 28.738 -0.147 0.000 1.193 577 Q HN 0.225 nan 8.270 nan 0.000 0.508 578 V N 1.021 120.836 119.914 -0.165 0.000 2.735 578 V HA 0.439 4.559 4.120 -0.000 0.000 0.310 578 V C -0.758 175.172 176.094 -0.274 0.000 1.061 578 V CA -0.837 61.350 62.300 -0.189 0.000 0.913 578 V CB 1.974 33.731 31.823 -0.109 0.000 1.005 578 V HN 0.652 nan 8.190 nan 0.000 0.428 579 R N 2.306 122.630 120.500 -0.293 0.000 2.295 579 R HA 0.570 4.910 4.340 -0.000 0.000 0.324 579 R C 0.270 176.304 176.300 -0.444 0.000 0.968 579 R CA -0.489 55.416 56.100 -0.324 0.000 0.837 579 R CB 1.819 31.995 30.300 -0.206 0.000 1.133 579 R HN 0.905 nan 8.270 nan 0.000 0.450 580 G N 1.763 110.057 108.800 -0.843 0.000 2.355 580 G HA2 0.156 4.116 3.960 -0.000 0.000 0.276 580 G HA3 0.156 4.116 3.960 -0.000 0.000 0.276 580 G C -0.909 173.800 174.900 -0.318 0.000 1.198 580 G CA 0.015 44.332 45.100 -1.305 0.000 0.876 580 G HN 0.635 nan 8.290 nan 0.000 0.478 581 H N 0.355 119.366 119.070 -0.099 0.000 2.924 581 H HA 0.622 5.178 4.556 -0.000 0.000 0.333 581 H C -0.708 174.758 175.328 0.230 0.000 0.979 581 H CA -0.308 55.802 56.048 0.103 0.000 1.326 581 H CB 2.107 31.896 29.762 0.045 0.000 1.600 581 H HN 0.620 nan 8.280 nan 0.000 0.520 582 T N 4.522 119.062 114.554 -0.024 0.000 2.894 582 T HA 0.267 4.617 4.350 -0.000 0.000 0.309 582 T C 0.578 175.373 174.700 0.159 0.000 1.208 582 T CA -0.672 61.392 62.100 -0.060 0.000 1.016 582 T CB 1.090 69.549 68.868 -0.682 0.000 1.192 582 T HN 0.566 nan 8.240 nan 0.000 0.491 583 L N 1.895 123.208 121.223 0.148 0.000 2.162 583 L HA 0.515 4.855 4.340 -0.000 0.000 0.205 583 L C 1.219 178.224 176.870 0.225 0.000 1.086 583 L CA 0.383 55.312 54.840 0.149 0.000 0.778 583 L CB -0.152 41.859 42.059 -0.080 0.000 0.928 583 L HN 0.676 nan 8.230 nan 0.000 0.446 584 A N -1.112 121.830 122.820 0.204 0.000 2.375 584 A HA 0.562 4.882 4.320 -0.000 0.000 0.295 584 A C -2.056 175.785 177.584 0.428 0.000 1.066 584 A CA -0.199 52.023 52.037 0.308 0.000 0.722 584 A CB 1.080 20.325 19.000 0.408 0.000 1.206 584 A HN 0.168 nan 8.150 nan 0.000 0.435 585 W N 3.942 125.300 121.300 0.098 0.000 3.571 585 W HA 0.358 5.018 4.660 -0.000 0.000 0.294 585 W C 0.556 177.052 176.519 -0.038 0.000 1.257 585 W CA -0.856 56.536 57.345 0.078 0.000 1.206 585 W CB 0.849 30.287 29.460 -0.036 0.000 1.325 585 W HN 0.841 nan 8.180 nan 0.000 0.546 586 H N 1.158 120.265 119.070 0.061 0.000 2.495 586 H HA 0.120 4.676 4.556 -0.000 0.000 0.287 586 H C 0.269 175.321 175.328 -0.460 0.000 1.033 586 H CA 1.117 57.046 56.048 -0.198 0.000 1.307 586 H CB -0.030 29.679 29.762 -0.089 0.000 1.401 586 H HN 0.097 nan 8.280 nan 0.000 0.555 587 S N 0.019 114.644 115.700 -1.792 0.000 2.654 587 S HA 0.156 4.626 4.470 -0.000 0.000 0.283 587 S C 0.118 173.946 174.600 -1.288 0.000 1.180 587 S CA -0.431 56.761 58.200 -1.679 0.000 1.021 587 S CB 0.855 62.759 63.200 -2.160 0.000 1.018 587 S HN 0.547 nan 8.310 nan 0.000 0.532 588 Q N 0.579 119.895 119.800 -0.806 0.000 2.435 588 Q HA -0.219 4.121 4.340 -0.000 0.000 0.286 588 Q C -0.579 175.206 176.000 -0.357 0.000 1.229 588 Q CA 0.745 56.269 55.803 -0.465 0.000 0.884 588 Q CB -1.206 27.326 28.738 -0.344 0.000 1.245 588 Q HN 0.651 nan 8.270 nan 0.000 0.488 589 Q N 0.965 120.524 119.800 -0.402 0.000 2.299 589 Q HA 0.352 4.692 4.340 -0.000 0.000 0.246 589 Q C -1.946 173.811 176.000 -0.405 0.000 0.935 589 Q CA -1.768 53.790 55.803 -0.408 0.000 0.887 589 Q CB 0.721 29.197 28.738 -0.438 0.000 1.223 589 Q HN 0.125 nan 8.270 nan 0.000 0.439 590 P HA -0.073 nan 4.420 nan 0.000 0.271 590 P C 0.310 177.318 177.300 -0.487 0.000 1.233 590 P CA 0.084 62.923 63.100 -0.434 0.000 0.789 590 P CB 0.581 31.998 31.700 -0.472 0.000 0.951 591 G N 1.194 109.842 108.800 -0.253 0.000 2.442 591 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 591 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 591 G C 1.414 176.226 174.900 -0.147 0.000 1.141 591 G CA 0.359 45.358 45.100 -0.168 0.000 0.763 591 G HN 0.761 nan 8.290 nan 0.000 0.554 592 W N -0.047 121.205 121.300 -0.082 0.000 2.374 592 W HA 0.028 4.688 4.660 -0.000 0.000 0.288 592 W C 2.014 178.484 176.519 -0.082 0.000 1.218 592 W CA 1.003 58.301 57.345 -0.078 0.000 1.245 592 W CB -0.723 28.688 29.460 -0.083 0.000 1.126 592 W HN 0.288 nan 8.180 nan 0.000 0.545 593 M N 1.333 120.395 119.600 -0.897 0.000 2.334 593 M HA -0.107 4.373 4.480 -0.000 0.000 0.266 593 M C 2.421 178.484 176.300 -0.395 0.000 1.082 593 M CA 1.440 56.251 55.300 -0.814 0.000 1.141 593 M CB -0.244 31.579 32.600 -1.296 0.000 1.380 593 M HN -0.044 nan 8.290 nan 0.000 0.440 594 Q N -0.403 119.181 119.800 -0.360 0.000 2.181 594 Q HA -0.136 4.204 4.340 -0.000 0.000 0.205 594 Q C 1.852 177.766 176.000 -0.144 0.000 0.980 594 Q CA 1.803 57.467 55.803 -0.232 0.000 0.862 594 Q CB -0.102 28.513 28.738 -0.204 0.000 0.905 594 Q HN 0.497 nan 8.270 nan 0.000 0.429 595 S N 0.376 116.014 115.700 -0.103 0.000 2.453 595 S HA 0.031 4.501 4.470 -0.000 0.000 0.231 595 S C 0.835 175.417 174.600 -0.030 0.000 1.005 595 S CA 0.289 58.462 58.200 -0.044 0.000 0.949 595 S CB 0.021 63.222 63.200 0.002 0.000 0.774 595 S HN 0.218 nan 8.310 nan 0.000 0.510 596 L N 1.949 123.149 121.223 -0.037 0.000 2.453 596 L HA 0.426 4.766 4.340 -0.000 0.000 0.261 596 L C 0.487 177.329 176.870 -0.047 0.000 1.179 596 L CA -0.404 54.427 54.840 -0.016 0.000 0.813 596 L CB 0.756 42.825 42.059 0.017 0.000 1.110 596 L HN 0.210 nan 8.230 nan 0.000 0.466 597 S N -0.178 115.504 115.700 -0.030 0.000 2.611 597 S HA 0.787 5.257 4.470 -0.000 0.000 0.268 597 S C -0.179 174.407 174.600 -0.024 0.000 1.156 597 S CA -0.264 57.910 58.200 -0.044 0.000 0.817 597 S CB 1.263 64.438 63.200 -0.043 0.000 1.122 597 S HN 1.288 nan 8.310 nan 0.000 0.466 598 G N 1.819 110.603 108.800 -0.027 0.000 2.578 598 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.275 598 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.275 598 G C 1.012 175.916 174.900 0.007 0.000 1.271 598 G CA 1.280 46.376 45.100 -0.008 0.000 0.941 598 G HN 2.234 nan 8.290 nan 0.000 0.564 599 S N -1.523 114.188 115.700 0.018 0.000 2.419 599 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 599 S C 2.179 176.801 174.600 0.036 0.000 1.019 599 S CA 2.545 60.763 58.200 0.030 0.000 0.982 599 S CB -0.698 62.520 63.200 0.029 0.000 0.789 599 S HN 1.134 nan 8.310 nan 0.000 0.490 600 T N 2.700 117.272 114.554 0.031 0.000 2.777 600 T HA 0.108 4.458 4.350 -0.000 0.000 0.266 600 T C 1.685 176.422 174.700 0.060 0.000 1.040 600 T CA 1.079 63.206 62.100 0.044 0.000 1.141 600 T CB -0.461 68.431 68.868 0.040 0.000 0.868 600 T HN 0.303 nan 8.240 nan 0.000 0.444 601 L N 0.778 122.024 121.223 0.037 0.000 2.056 601 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 601 L C 2.811 179.708 176.870 0.044 0.000 1.078 601 L CA 1.443 56.298 54.840 0.026 0.000 0.749 601 L CB -0.234 41.803 42.059 -0.037 0.000 0.901 601 L HN 0.127 nan 8.230 nan 0.000 0.433 602 R N -0.040 120.487 120.500 0.046 0.000 2.083 602 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 602 R C 2.221 178.581 176.300 0.100 0.000 1.137 602 R CA 1.728 57.874 56.100 0.078 0.000 0.951 602 R CB -0.511 29.836 30.300 0.078 0.000 0.851 602 R HN 0.370 nan 8.270 nan 0.000 0.434 603 Q N -0.422 119.432 119.800 0.090 0.000 2.172 603 Q HA 0.056 4.396 4.340 -0.000 0.000 0.200 603 Q C 2.005 178.084 176.000 0.131 0.000 0.964 603 Q CA 1.501 57.362 55.803 0.097 0.000 0.855 603 Q CB -0.235 28.548 28.738 0.075 0.000 0.918 603 Q HN 0.458 nan 8.270 nan 0.000 0.444 604 A N 1.042 123.952 122.820 0.151 0.000 1.902 604 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 604 A C 2.124 179.859 177.584 0.252 0.000 1.181 604 A CA 1.646 53.822 52.037 0.232 0.000 0.623 604 A CB -0.601 18.582 19.000 0.304 0.000 0.818 604 A HN 0.408 nan 8.150 nan 0.000 0.443 605 M N -0.330 119.380 119.600 0.183 0.000 2.065 605 M HA -0.167 4.313 4.480 -0.000 0.000 0.259 605 M C 2.002 178.432 176.300 0.217 0.000 1.069 605 M CA 2.088 57.503 55.300 0.192 0.000 1.110 605 M CB -0.372 32.327 32.600 0.165 0.000 1.328 605 M HN 0.447 nan 8.290 nan 0.000 0.405 606 I N 0.403 121.075 120.570 0.170 0.000 2.179 606 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 606 I C 1.839 178.043 176.117 0.145 0.000 1.088 606 I CA 1.355 62.734 61.300 0.132 0.000 1.357 606 I CB -0.837 37.223 38.000 0.101 0.000 1.051 606 I HN 0.317 nan 8.210 nan 0.000 0.409 607 D N -0.284 120.228 120.400 0.186 0.000 2.144 607 D HA -0.236 4.404 4.640 -0.000 0.000 0.199 607 D C 1.994 178.511 176.300 0.361 0.000 0.984 607 D CA 1.499 55.635 54.000 0.227 0.000 0.834 607 D CB -0.391 40.541 40.800 0.220 0.000 0.955 607 D HN 0.452 nan 8.370 nan 0.000 0.465 608 H N 0.575 119.835 119.070 0.317 0.000 2.326 608 H HA 0.015 4.571 4.556 -0.000 0.000 0.301 608 H C 2.169 177.647 175.328 0.251 0.000 1.081 608 H CA 1.184 57.487 56.048 0.425 0.000 1.334 608 H CB -0.301 29.651 29.762 0.316 0.000 1.385 608 H HN 0.045 nan 8.280 nan 0.000 0.504 609 I N 0.283 120.916 120.570 0.105 0.000 2.163 609 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 609 I C 2.022 178.025 176.117 -0.189 0.000 1.085 609 I CA 1.313 62.557 61.300 -0.093 0.000 1.347 609 I CB -0.334 37.635 38.000 -0.051 0.000 1.044 609 I HN 0.367 nan 8.210 nan 0.000 0.408 610 N N 1.115 119.752 118.700 -0.105 0.000 2.120 610 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 610 N C 1.914 177.264 175.510 -0.266 0.000 1.024 610 N CA 1.661 54.625 53.050 -0.144 0.000 0.852 610 N CB -0.735 37.715 38.487 -0.063 0.000 1.003 610 N HN 0.439 nan 8.380 nan 0.000 0.424 611 G N 0.891 109.448 108.800 -0.405 0.000 2.421 611 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 611 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 611 G C 1.740 176.214 174.900 -0.711 0.000 1.171 611 G CA 0.818 45.318 45.100 -0.999 0.000 0.775 611 G HN 0.193 nan 8.290 nan 0.000 0.543 612 V N 0.954 120.594 119.914 -0.456 0.000 2.323 612 V HA -0.133 3.987 4.120 -0.000 0.000 0.244 612 V C 2.895 178.906 176.094 -0.138 0.000 1.041 612 V CA 1.930 64.170 62.300 -0.100 0.000 1.025 612 V CB -0.404 31.392 31.823 -0.045 0.000 0.656 612 V HN 0.339 nan 8.190 nan 0.000 0.451 613 M N 0.227 119.637 119.600 -0.316 0.000 2.175 613 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 613 M C 2.287 178.501 176.300 -0.143 0.000 1.063 613 M CA 1.926 57.066 55.300 -0.265 0.000 1.119 613 M CB -0.854 31.499 32.600 -0.412 0.000 1.377 613 M HN 0.506 nan 8.290 nan 0.000 0.415 614 G N -0.679 107.993 108.800 -0.213 0.000 2.446 614 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 614 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 614 G C 1.173 175.923 174.900 -0.250 0.000 1.168 614 G CA 1.562 46.543 45.100 -0.198 0.000 0.771 614 G HN 0.485 nan 8.290 nan 0.000 0.551 615 H N -0.414 118.342 119.070 -0.523 0.000 2.352 615 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 615 H C 1.465 176.346 175.328 -0.744 0.000 1.097 615 H CA 1.465 57.013 56.048 -0.834 0.000 1.311 615 H CB -0.186 28.500 29.762 -1.793 0.000 1.377 615 H HN 0.418 nan 8.280 nan 0.000 0.504 616 Y N 0.511 120.595 120.300 -0.361 0.000 2.493 616 Y HA 0.205 4.755 4.550 -0.000 0.000 0.275 616 Y C 0.697 176.517 175.900 -0.134 0.000 1.183 616 Y CA -0.360 57.565 58.100 -0.291 0.000 1.258 616 Y CB -0.179 38.279 38.460 -0.003 0.000 1.108 616 Y HN 0.023 nan 8.280 nan 0.000 0.521 617 K N 0.770 121.150 120.400 -0.034 0.000 2.473 617 K HA 0.073 4.393 4.320 -0.000 0.000 0.277 617 K C 1.256 177.859 176.600 0.004 0.000 1.052 617 K CA 1.296 57.583 56.287 -0.000 0.000 1.114 617 K CB -0.319 32.147 32.500 -0.057 0.000 0.869 617 K HN 0.628 nan 8.250 nan 0.000 0.481 618 G N 3.676 112.508 108.800 0.054 0.000 2.184 618 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 618 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 618 G C 0.508 175.438 174.900 0.051 0.000 0.975 618 G CA 0.743 45.869 45.100 0.044 0.000 0.642 618 G HN 0.732 nan 8.290 nan 0.000 0.536 619 K N -0.686 119.750 120.400 0.060 0.000 2.360 619 K HA 0.357 4.677 4.320 -0.000 0.000 0.196 619 K C 0.550 177.203 176.600 0.089 0.000 1.049 619 K CA 0.006 56.344 56.287 0.085 0.000 1.049 619 K CB 0.875 33.356 32.500 -0.032 0.000 0.881 619 K HN 0.331 nan 8.250 nan 0.000 0.542 620 I N 1.162 121.746 120.570 0.023 0.000 2.354 620 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 620 I C 1.170 177.234 176.117 -0.089 0.000 0.989 620 I CA -0.281 60.937 61.300 -0.137 0.000 1.188 620 I CB 1.054 38.772 38.000 -0.470 0.000 1.342 620 I HN -0.011 nan 8.210 nan 0.000 0.457 621 A N 6.375 129.126 122.820 -0.116 0.000 1.855 621 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 621 A C 0.836 178.394 177.584 -0.044 0.000 1.191 621 A CA 1.181 53.179 52.037 -0.065 0.000 0.613 621 A CB -0.008 18.933 19.000 -0.097 0.000 0.829 621 A HN 0.782 nan 8.150 nan 0.000 0.442 622 Q N -2.955 116.773 119.800 -0.119 0.000 2.372 622 Q HA 0.473 4.813 4.340 -0.000 0.000 0.273 622 Q C -2.000 173.927 176.000 -0.122 0.000 1.078 622 Q CA -0.311 55.469 55.803 -0.039 0.000 0.806 622 Q CB 2.145 30.878 28.738 -0.009 0.000 1.332 622 Q HN 0.564 nan 8.270 nan 0.000 0.435 623 W N 1.586 122.900 121.300 0.024 0.000 2.532 623 W HA 0.298 4.958 4.660 -0.000 0.000 0.321 623 W C -0.616 175.904 176.519 0.001 0.000 1.037 623 W CA -0.473 56.875 57.345 0.006 0.000 1.220 623 W CB 1.609 31.063 29.460 -0.011 0.000 1.361 623 W HN 0.459 nan 8.180 nan 0.000 0.468 624 D N 3.789 124.386 120.400 0.328 0.000 2.470 624 D HA 0.043 4.683 4.640 -0.000 0.000 0.226 624 D C 1.254 177.629 176.300 0.126 0.000 1.196 624 D CA 0.244 54.345 54.000 0.169 0.000 0.979 624 D CB 1.039 41.929 40.800 0.149 0.000 1.059 624 D HN 0.122 nan 8.370 nan 0.000 0.515 625 V N 1.615 121.534 119.914 0.008 0.000 2.255 625 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 625 V C 1.153 177.146 176.094 -0.169 0.000 1.051 625 V CA 1.159 63.314 62.300 -0.241 0.000 1.018 625 V CB -0.027 31.294 31.823 -0.837 0.000 0.641 625 V HN 0.255 nan 8.190 nan 0.000 0.445 626 V N 0.347 120.210 119.914 -0.085 0.000 2.604 626 V HA 0.508 4.628 4.120 -0.000 0.000 0.305 626 V C -0.718 175.345 176.094 -0.051 0.000 1.043 626 V CA -0.731 61.633 62.300 0.107 0.000 0.888 626 V CB 1.821 33.844 31.823 0.333 0.000 0.995 626 V HN 0.463 nan 8.190 nan 0.000 0.429 627 N N 1.956 120.629 118.700 -0.045 0.000 2.284 627 N HA 0.368 5.108 4.740 -0.000 0.000 0.300 627 N C -0.304 175.221 175.510 0.024 0.000 1.047 627 N CA -0.559 52.299 53.050 -0.321 0.000 0.821 627 N CB 1.420 39.401 38.487 -0.843 0.000 1.337 627 N HN 0.766 nan 8.380 nan 0.000 0.482 628 E N 0.905 121.108 120.200 0.006 0.000 2.183 628 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 628 E C -0.181 176.731 176.600 0.520 0.000 1.364 628 E CA 0.583 57.181 56.400 0.331 0.000 0.700 628 E CB -1.570 28.509 29.700 0.632 0.000 1.106 628 E HN 0.548 nan 8.360 nan 0.000 0.347 629 A N 0.063 123.272 122.820 0.647 0.000 2.218 629 A HA 0.232 4.552 4.320 -0.000 0.000 0.209 629 A C 0.251 178.038 177.584 0.338 0.000 1.168 629 A CA 0.223 52.637 52.037 0.628 0.000 0.804 629 A CB 0.255 19.642 19.000 0.644 0.000 0.834 629 A HN 0.242 nan 8.150 nan 0.000 0.482 630 F N -0.331 119.752 119.950 0.222 0.000 2.422 630 F HA 0.484 5.011 4.527 -0.000 0.000 0.333 630 F C 1.071 176.898 175.800 0.044 0.000 1.095 630 F CA -0.877 57.183 58.000 0.100 0.000 1.038 630 F CB 1.472 40.507 39.000 0.057 0.000 1.156 630 F HN -0.037 nan 8.300 nan 0.000 0.483 631 S N 0.720 116.489 115.700 0.116 0.000 2.569 631 S HA -0.035 4.435 4.470 -0.000 0.000 0.274 631 S C 0.411 175.072 174.600 0.102 0.000 1.353 631 S CA -0.050 58.195 58.200 0.075 0.000 1.023 631 S CB 0.303 63.526 63.200 0.039 0.000 0.876 631 S HN 0.707 nan 8.310 nan 0.000 0.540 632 D N -0.048 120.410 120.400 0.097 0.000 2.479 632 D HA 0.166 4.806 4.640 -0.000 0.000 0.218 632 D C 0.479 176.841 176.300 0.103 0.000 1.177 632 D CA -0.058 54.021 54.000 0.132 0.000 0.830 632 D CB 0.153 41.084 40.800 0.219 0.000 1.014 632 D HN 0.673 nan 8.370 nan 0.000 0.503 633 D N -0.875 119.562 120.400 0.061 0.000 2.363 633 D HA 0.093 4.733 4.640 -0.000 0.000 0.226 633 D C 1.551 177.846 176.300 -0.008 0.000 1.020 633 D CA 0.624 54.639 54.000 0.026 0.000 0.892 633 D CB -0.306 40.503 40.800 0.015 0.000 0.900 633 D HN 0.096 nan 8.370 nan 0.000 0.531 634 G N -0.619 108.180 108.800 -0.002 0.000 2.136 634 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.242 634 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.242 634 G C 0.900 175.775 174.900 -0.042 0.000 0.989 634 G CA 0.487 45.549 45.100 -0.063 0.000 0.682 634 G HN 0.476 nan 8.290 nan 0.000 0.522 635 S N -0.923 114.779 115.700 0.003 0.000 2.505 635 S HA 0.431 4.901 4.470 -0.000 0.000 0.216 635 S C 2.107 176.731 174.600 0.040 0.000 1.018 635 S CA 1.600 59.804 58.200 0.007 0.000 0.911 635 S CB -0.168 63.036 63.200 0.007 0.000 0.818 635 S HN 2.296 nan 8.310 nan 0.000 0.497 636 G N 0.535 109.387 108.800 0.087 0.000 2.159 636 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.256 636 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.256 636 G C 0.416 175.460 174.900 0.240 0.000 0.977 636 G CA 0.158 45.352 45.100 0.157 0.000 0.652 636 G HN 0.933 nan 8.290 nan 0.000 0.531 637 G N -0.957 107.920 108.800 0.128 0.000 2.537 637 G HA2 0.612 4.572 3.960 -0.000 0.000 0.297 637 G HA3 0.612 4.572 3.960 -0.000 0.000 0.297 637 G C 0.175 174.986 174.900 -0.149 0.000 1.310 637 G CA -0.830 44.282 45.100 0.022 0.000 1.027 637 G HN 0.307 nan 8.290 nan 0.000 0.505 638 R N -0.042 120.279 120.500 -0.298 0.000 2.594 638 R HA 0.142 4.481 4.340 -0.000 0.000 0.272 638 R C 0.680 176.888 176.300 -0.154 0.000 1.074 638 R CA -0.382 55.481 56.100 -0.395 0.000 1.105 638 R CB 0.622 30.771 30.300 -0.250 0.000 1.008 638 R HN 0.620 nan 8.270 nan 0.000 0.472 639 R N 1.388 121.830 120.500 -0.097 0.000 2.491 639 R HA -0.039 4.301 4.340 -0.000 0.000 0.283 639 R C -0.603 175.665 176.300 -0.052 0.000 1.072 639 R CA -0.182 55.888 56.100 -0.050 0.000 1.048 639 R CB 0.446 30.715 30.300 -0.052 0.000 0.983 639 R HN 0.417 nan 8.270 nan 0.000 0.450 640 D N 2.643 123.004 120.400 -0.065 0.000 2.393 640 D HA 0.115 4.755 4.640 -0.000 0.000 0.232 640 D C -1.052 175.195 176.300 -0.089 0.000 1.192 640 D CA 0.076 54.038 54.000 -0.064 0.000 0.882 640 D CB 0.583 41.354 40.800 -0.047 0.000 1.038 640 D HN 0.546 nan 8.370 nan 0.000 0.499 641 S N 2.465 118.097 115.700 -0.112 0.000 2.697 641 S HA 0.339 4.809 4.470 -0.000 0.000 0.289 641 S C 1.103 175.598 174.600 -0.174 0.000 1.149 641 S CA -0.825 57.297 58.200 -0.130 0.000 0.850 641 S CB 1.054 64.179 63.200 -0.125 0.000 1.151 641 S HN 0.325 nan 8.310 nan 0.000 0.491 642 N N 1.190 119.785 118.700 -0.174 0.000 2.166 642 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 642 N C 1.586 176.922 175.510 -0.289 0.000 1.019 642 N CA 1.508 54.446 53.050 -0.186 0.000 0.856 642 N CB -1.114 37.277 38.487 -0.161 0.000 0.993 642 N HN 0.629 nan 8.380 nan 0.000 0.426 643 L N -0.254 120.698 121.223 -0.452 0.000 1.989 643 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 643 L C 2.772 178.995 176.870 -1.077 0.000 1.071 643 L CA 1.676 56.008 54.840 -0.848 0.000 0.749 643 L CB -0.605 40.651 42.059 -1.338 0.000 0.890 643 L HN 0.244 nan 8.230 nan 0.000 0.431 644 Q N 0.538 119.835 119.800 -0.839 0.000 2.226 644 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 644 Q C 2.064 177.983 176.000 -0.136 0.000 0.975 644 Q CA 1.532 57.137 55.803 -0.329 0.000 0.866 644 Q CB -0.087 28.646 28.738 -0.008 0.000 0.915 644 Q HN 0.300 nan 8.270 nan 0.000 0.440 645 R N -0.550 119.848 120.500 -0.169 0.000 2.307 645 R HA -0.000 4.340 4.340 -0.000 0.000 0.199 645 R C 1.767 178.031 176.300 -0.060 0.000 1.000 645 R CA 1.226 57.275 56.100 -0.085 0.000 1.023 645 R CB -0.111 30.139 30.300 -0.084 0.000 0.908 645 R HN 0.460 nan 8.270 nan 0.000 0.473 646 T N -2.622 111.879 114.554 -0.088 0.000 3.088 646 T HA 0.191 4.541 4.350 -0.000 0.000 0.259 646 T C 0.817 175.548 174.700 0.052 0.000 1.122 646 T CA 0.459 62.545 62.100 -0.022 0.000 1.095 646 T CB 0.605 69.455 68.868 -0.029 0.000 0.930 646 T HN 0.302 nan 8.240 nan 0.000 0.508 647 G N 0.770 109.624 108.800 0.089 0.000 2.351 647 G HA2 0.018 3.978 3.960 -0.000 0.000 0.472 647 G HA3 0.018 3.978 3.960 -0.000 0.000 0.472 647 G C -0.131 174.930 174.900 0.268 0.000 1.570 647 G CA -0.305 44.880 45.100 0.142 0.000 0.921 647 G HN 0.084 nan 8.290 nan 0.000 0.674 648 N N 0.339 119.160 118.700 0.202 0.000 2.348 648 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 648 N C 1.795 177.418 175.510 0.188 0.000 1.019 648 N CA 2.069 55.243 53.050 0.207 0.000 0.880 648 N CB 0.169 38.719 38.487 0.105 0.000 0.965 648 N HN 0.653 nan 8.380 nan 0.000 0.437 649 D N -0.488 120.021 120.400 0.182 0.000 2.349 649 D HA -0.117 4.523 4.640 -0.000 0.000 0.224 649 D C 1.758 178.152 176.300 0.156 0.000 1.029 649 D CA -0.068 54.008 54.000 0.127 0.000 0.879 649 D CB -0.946 39.912 40.800 0.097 0.000 0.906 649 D HN 0.571 nan 8.370 nan 0.000 0.528 650 W N 1.572 122.931 121.300 0.097 0.000 2.338 650 W HA -0.136 4.524 4.660 -0.000 0.000 0.304 650 W C 1.534 178.152 176.519 0.165 0.000 1.212 650 W CA 0.237 57.648 57.345 0.109 0.000 1.264 650 W CB -1.097 28.421 29.460 0.097 0.000 1.142 650 W HN -0.085 nan 8.180 nan 0.000 0.512 651 I N 1.348 121.537 120.570 -0.635 0.000 2.179 651 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 651 I C 2.789 178.951 176.117 0.076 0.000 1.088 651 I CA 2.269 63.305 61.300 -0.439 0.000 1.357 651 I CB -0.801 36.963 38.000 -0.393 0.000 1.051 651 I HN 0.045 nan 8.210 nan 0.000 0.409 652 E N 1.114 121.292 120.200 -0.036 0.000 2.058 652 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 652 E C 2.331 178.886 176.600 -0.075 0.000 0.997 652 E CA 1.583 57.809 56.400 -0.290 0.000 0.801 652 E CB 0.115 29.619 29.700 -0.327 0.000 0.746 652 E HN 0.249 nan 8.360 nan 0.000 0.450 653 V N 1.164 121.088 119.914 0.016 0.000 2.392 653 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 653 V C 2.405 178.544 176.094 0.074 0.000 1.059 653 V CA 1.782 64.116 62.300 0.057 0.000 1.051 653 V CB -0.714 31.175 31.823 0.111 0.000 0.658 653 V HN 0.449 nan 8.190 nan 0.000 0.455 654 A N -0.693 122.190 122.820 0.104 0.000 1.898 654 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 654 A C 2.032 179.570 177.584 -0.077 0.000 1.181 654 A CA 1.723 53.784 52.037 0.039 0.000 0.620 654 A CB -0.653 18.377 19.000 0.049 0.000 0.819 654 A HN 0.471 nan 8.150 nan 0.000 0.442 655 F N -0.163 119.768 119.950 -0.033 0.000 2.146 655 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 655 F C 2.610 178.374 175.800 -0.059 0.000 1.096 655 F CA 1.595 59.570 58.000 -0.042 0.000 1.275 655 F CB -0.209 38.740 39.000 -0.085 0.000 1.008 655 F HN 0.086 nan 8.300 nan 0.000 0.480 656 R N -0.517 120.034 120.500 0.084 0.000 2.081 656 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 656 R C 2.068 178.375 176.300 0.011 0.000 1.131 656 R CA 1.885 58.000 56.100 0.026 0.000 0.960 656 R CB -1.018 29.277 30.300 -0.009 0.000 0.856 656 R HN 0.220 nan 8.270 nan 0.000 0.436 657 T N 0.984 115.539 114.554 0.002 0.000 2.708 657 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 657 T C 1.987 176.656 174.700 -0.052 0.000 1.037 657 T CA 1.432 63.521 62.100 -0.018 0.000 1.146 657 T CB -0.261 68.602 68.868 -0.009 0.000 0.865 657 T HN 0.380 nan 8.240 nan 0.000 0.435 658 A N 1.895 124.663 122.820 -0.086 0.000 1.883 658 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 658 A C 2.257 179.805 177.584 -0.059 0.000 1.186 658 A CA 2.121 54.078 52.037 -0.132 0.000 0.624 658 A CB -0.609 18.267 19.000 -0.208 0.000 0.822 658 A HN 0.353 nan 8.150 nan 0.000 0.444 659 R N 0.216 120.717 120.500 0.001 0.000 2.083 659 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 659 R C 2.114 178.419 176.300 0.009 0.000 1.137 659 R CA 2.173 58.291 56.100 0.031 0.000 0.951 659 R CB -0.868 29.463 30.300 0.052 0.000 0.851 659 R HN 0.403 nan 8.270 nan 0.000 0.434 660 A N -0.053 122.765 122.820 -0.005 0.000 1.930 660 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 660 A C 2.344 179.913 177.584 -0.025 0.000 1.175 660 A CA 1.611 53.642 52.037 -0.011 0.000 0.627 660 A CB -0.902 18.091 19.000 -0.011 0.000 0.815 660 A HN 0.512 nan 8.150 nan 0.000 0.443 661 A N -1.376 121.415 122.820 -0.047 0.000 1.930 661 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 661 A C 0.933 178.485 177.584 -0.053 0.000 1.175 661 A CA 1.647 53.641 52.037 -0.071 0.000 0.627 661 A CB -0.012 18.913 19.000 -0.124 0.000 0.815 661 A HN 0.385 nan 8.150 nan 0.000 0.443 662 D N -2.600 117.783 120.400 -0.028 0.000 2.411 662 D HA 0.298 4.938 4.640 -0.000 0.000 0.239 662 D C -2.572 173.755 176.300 0.045 0.000 1.307 662 D CA -1.352 52.657 54.000 0.016 0.000 0.930 662 D CB 1.035 41.868 40.800 0.055 0.000 1.395 662 D HN -0.081 nan 8.370 nan 0.000 0.536 663 P HA 0.006 nan 4.420 nan 0.000 0.225 663 P C 0.995 178.331 177.300 0.061 0.000 1.148 663 P CA 0.709 63.836 63.100 0.046 0.000 0.779 663 P CB 0.409 32.128 31.700 0.031 0.000 0.780 664 A N -0.602 122.257 122.820 0.065 0.000 2.072 664 A HA 0.319 4.639 4.320 -0.000 0.000 0.216 664 A C 1.353 178.993 177.584 0.093 0.000 1.156 664 A CA 0.550 52.628 52.037 0.069 0.000 0.701 664 A CB -0.897 18.138 19.000 0.058 0.000 0.816 664 A HN 0.237 nan 8.150 nan 0.000 0.458 665 A N 0.367 123.265 122.820 0.130 0.000 2.354 665 A HA 0.487 4.807 4.320 -0.000 0.000 0.269 665 A C 0.112 177.796 177.584 0.167 0.000 1.109 665 A CA -0.415 51.728 52.037 0.176 0.000 0.800 665 A CB 0.155 19.358 19.000 0.338 0.000 1.045 665 A HN 0.383 nan 8.150 nan 0.000 0.489 666 K N 1.567 122.059 120.400 0.154 0.000 2.276 666 K HA 0.365 4.685 4.320 -0.000 0.000 0.283 666 K C -0.954 175.774 176.600 0.213 0.000 1.044 666 K CA 0.095 56.477 56.287 0.159 0.000 0.944 666 K CB 0.657 33.236 32.500 0.131 0.000 1.012 666 K HN 0.586 nan 8.250 nan 0.000 0.472 667 L N 4.284 125.655 121.223 0.247 0.000 2.257 667 L HA 0.316 4.656 4.340 -0.000 0.000 0.290 667 L C -0.392 176.738 176.870 0.433 0.000 1.044 667 L CA -0.876 54.162 54.840 0.330 0.000 0.810 667 L CB 0.816 43.114 42.059 0.399 0.000 1.193 667 L HN 0.654 nan 8.230 nan 0.000 0.425 668 c N 2.123 120.944 118.600 0.368 0.000 2.454 668 c HA 0.458 5.028 4.570 -0.000 0.000 0.336 668 c C -0.180 174.175 174.090 0.442 0.000 1.189 668 c CA -0.923 55.609 56.329 0.338 0.000 1.877 668 c CB 1.412 44.020 42.510 0.163 0.000 2.348 668 c HN 0.627 nan 8.230 nan 0.000 0.508 669 Y N 2.555 123.026 120.300 0.286 0.000 2.331 669 Y HA 0.523 5.073 4.550 -0.000 0.000 0.338 669 Y C -0.214 175.675 175.900 -0.017 0.000 0.976 669 Y CA -0.231 58.017 58.100 0.247 0.000 1.137 669 Y CB 0.420 38.955 38.460 0.125 0.000 1.172 669 Y HN 0.793 nan 8.280 nan 0.000 0.478 670 N N 3.966 122.191 118.700 -0.792 0.000 2.370 670 N HA 0.498 5.238 4.740 -0.000 0.000 0.303 670 N C -1.920 173.144 175.510 -0.744 0.000 1.103 670 N CA -0.242 52.438 53.050 -0.616 0.000 0.848 670 N CB 1.323 39.605 38.487 -0.341 0.000 1.235 670 N HN 0.791 nan 8.380 nan 0.000 0.496 671 D N -0.323 119.805 120.400 -0.454 0.000 2.755 671 D HA 0.188 4.828 4.640 -0.000 0.000 0.277 671 D C -1.564 174.660 176.300 -0.128 0.000 1.261 671 D CA -0.324 53.523 54.000 -0.255 0.000 0.759 671 D CB 0.522 41.197 40.800 -0.208 0.000 1.279 671 D HN 0.395 nan 8.370 nan 0.000 0.420 672 Y N -0.123 120.141 120.300 -0.060 0.000 2.621 672 Y HA 0.564 5.114 4.550 -0.000 0.000 0.334 672 Y C 0.843 176.734 175.900 -0.016 0.000 1.074 672 Y CA -0.853 57.214 58.100 -0.055 0.000 1.149 672 Y CB 0.602 39.083 38.460 0.035 0.000 1.302 672 Y HN 0.605 nan 8.280 nan 0.000 0.501 673 N N 0.249 118.952 118.700 0.005 0.000 2.741 673 N HA -0.229 4.511 4.740 -0.000 0.000 0.251 673 N C -0.093 175.335 175.510 -0.137 0.000 1.112 673 N CA 0.951 53.925 53.050 -0.127 0.000 0.750 673 N CB -1.020 37.531 38.487 0.106 0.000 1.119 673 N HN 0.795 nan 8.380 nan 0.000 0.561 674 I N -3.519 117.009 120.570 -0.070 0.000 3.856 674 I HA 0.296 4.466 4.170 -0.000 0.000 0.330 674 I C 0.702 176.986 176.117 0.278 0.000 1.546 674 I CA -0.363 60.972 61.300 0.058 0.000 1.132 674 I CB 0.512 38.502 38.000 -0.017 0.000 1.157 674 I HN -0.123 nan 8.210 nan 0.000 0.440 675 E N 0.992 121.257 120.200 0.108 0.000 2.166 675 E HA 0.086 4.436 4.350 -0.000 0.000 0.192 675 E C 0.681 177.382 176.600 0.169 0.000 0.967 675 E CA 0.271 56.788 56.400 0.194 0.000 0.840 675 E CB 0.078 29.668 29.700 -0.183 0.000 0.795 675 E HN 0.358 nan 8.360 nan 0.000 0.470 676 N N 0.866 119.493 118.700 -0.122 0.000 2.406 676 N HA -0.070 4.670 4.740 -0.000 0.000 0.251 676 N C 0.174 175.738 175.510 0.090 0.000 1.069 676 N CA -0.088 52.898 53.050 -0.106 0.000 0.947 676 N CB 0.310 38.512 38.487 -0.475 0.000 1.111 676 N HN 0.267 nan 8.380 nan 0.000 0.497 677 W N 3.815 125.170 121.300 0.091 0.000 2.331 677 W HA -0.227 4.433 4.660 -0.000 0.000 0.291 677 W C 1.234 177.834 176.519 0.136 0.000 1.214 677 W CA 2.128 59.538 57.345 0.108 0.000 1.228 677 W CB -0.112 29.373 29.460 0.042 0.000 1.135 677 W HN 0.628 nan 8.180 nan 0.000 0.537 678 T N -2.647 111.966 114.554 0.098 0.000 3.035 678 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 678 T C 0.360 175.130 174.700 0.116 0.000 1.109 678 T CA 0.236 62.385 62.100 0.080 0.000 1.119 678 T CB -0.728 68.257 68.868 0.196 0.000 0.900 678 T HN -0.052 nan 8.240 nan 0.000 0.503 679 W N 1.486 122.697 121.300 -0.147 0.000 2.190 679 W HA 0.670 5.330 4.660 -0.000 0.000 0.330 679 W C 1.590 178.002 176.519 -0.177 0.000 1.299 679 W CA -1.056 56.222 57.345 -0.111 0.000 1.215 679 W CB 0.238 29.671 29.460 -0.044 0.000 1.147 679 W HN 0.193 nan 8.180 nan 0.000 0.563 680 A N 3.071 125.914 122.820 0.039 0.000 1.972 680 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 680 A C 2.047 179.643 177.584 0.020 0.000 1.169 680 A CA 1.747 53.773 52.037 -0.019 0.000 0.635 680 A CB -0.469 18.519 19.000 -0.019 0.000 0.810 680 A HN 0.724 nan 8.150 nan 0.000 0.446 681 K N -0.749 119.717 120.400 0.109 0.000 2.026 681 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 681 K C 2.020 178.618 176.600 -0.004 0.000 1.048 681 K CA 1.848 58.197 56.287 0.104 0.000 0.929 681 K CB -0.343 32.255 32.500 0.163 0.000 0.713 681 K HN 0.460 nan 8.250 nan 0.000 0.439 682 T N 1.717 116.283 114.554 0.019 0.000 2.720 682 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 682 T C 1.773 176.409 174.700 -0.107 0.000 1.037 682 T CA 1.561 63.665 62.100 0.008 0.000 1.144 682 T CB -0.175 68.684 68.868 -0.014 0.000 0.864 682 T HN 0.407 nan 8.240 nan 0.000 0.444 683 Q N 0.377 119.992 119.800 -0.308 0.000 2.119 683 Q HA 0.013 4.353 4.340 -0.000 0.000 0.201 683 Q C 2.806 178.744 176.000 -0.105 0.000 0.972 683 Q CA 1.288 56.892 55.803 -0.330 0.000 0.847 683 Q CB -0.498 28.020 28.738 -0.367 0.000 0.903 683 Q HN 0.608 nan 8.270 nan 0.000 0.433 684 G N 0.953 109.689 108.800 -0.106 0.000 2.418 684 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.217 684 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.217 684 G C 1.568 176.177 174.900 -0.485 0.000 1.158 684 G CA 0.795 45.846 45.100 -0.081 0.000 0.771 684 G HN 0.205 nan 8.290 nan 0.000 0.545 685 V N -0.192 119.261 119.914 -0.767 0.000 2.427 685 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 685 V C 2.242 178.202 176.094 -0.224 0.000 1.051 685 V CA 1.635 63.432 62.300 -0.839 0.000 1.048 685 V CB -0.666 30.838 31.823 -0.532 0.000 0.666 685 V HN 0.490 nan 8.190 nan 0.000 0.456 686 Y N 1.950 122.195 120.300 -0.093 0.000 2.097 686 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 686 Y C 2.571 178.334 175.900 -0.230 0.000 1.152 686 Y CA 2.137 60.071 58.100 -0.277 0.000 1.136 686 Y CB -0.338 37.904 38.460 -0.363 0.000 0.975 686 Y HN 0.277 nan 8.280 nan 0.000 0.498 687 N N 0.253 118.916 118.700 -0.063 0.000 2.104 687 N HA -0.258 4.482 4.740 -0.000 0.000 0.190 687 N C 2.045 177.404 175.510 -0.253 0.000 1.024 687 N CA 1.860 54.847 53.050 -0.106 0.000 0.853 687 N CB -0.587 37.903 38.487 0.005 0.000 1.008 687 N HN 0.538 nan 8.380 nan 0.000 0.424 688 M N 0.685 120.090 119.600 -0.326 0.000 2.067 688 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 688 M C 1.767 177.585 176.300 -0.803 0.000 1.069 688 M CA 1.387 56.363 55.300 -0.540 0.000 1.117 688 M CB -0.054 32.203 32.600 -0.571 0.000 1.334 688 M HN -0.122 nan 8.290 nan 0.000 0.407 689 V N 0.788 120.310 119.914 -0.654 0.000 2.332 689 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 689 V C 2.517 178.388 176.094 -0.372 0.000 1.055 689 V CA 2.404 64.403 62.300 -0.501 0.000 1.038 689 V CB -1.126 30.561 31.823 -0.226 0.000 0.651 689 V HN 0.576 nan 8.190 nan 0.000 0.450 690 R N 0.349 120.573 120.500 -0.460 0.000 2.091 690 R HA -0.257 4.083 4.340 -0.000 0.000 0.238 690 R C 2.105 178.294 176.300 -0.186 0.000 1.136 690 R CA 2.369 58.247 56.100 -0.370 0.000 0.959 690 R CB -0.473 29.548 30.300 -0.464 0.000 0.856 690 R HN 0.652 nan 8.270 nan 0.000 0.437 691 D N -0.545 119.748 120.400 -0.178 0.000 2.144 691 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 691 D C 1.596 177.971 176.300 0.124 0.000 0.978 691 D CA 1.117 55.095 54.000 -0.037 0.000 0.833 691 D CB -0.059 40.719 40.800 -0.036 0.000 0.961 691 D HN 0.181 nan 8.370 nan 0.000 0.470 692 F N 1.109 120.970 119.950 -0.148 0.000 2.134 692 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 692 F C 2.284 178.014 175.800 -0.116 0.000 1.097 692 F CA 0.866 58.776 58.000 -0.150 0.000 1.264 692 F CB -0.721 38.137 39.000 -0.236 0.000 1.001 692 F HN -0.004 nan 8.300 nan 0.000 0.479 693 K N 0.749 121.198 120.400 0.081 0.000 2.057 693 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 693 K C 1.956 178.562 176.600 0.011 0.000 1.049 693 K CA 1.506 57.806 56.287 0.021 0.000 0.931 693 K CB -1.068 31.420 32.500 -0.019 0.000 0.714 693 K HN 0.533 nan 8.250 nan 0.000 0.440 694 Q N 0.412 120.215 119.800 0.005 0.000 2.170 694 Q HA -0.070 4.270 4.340 -0.000 0.000 0.203 694 Q C 1.641 177.647 176.000 0.011 0.000 0.976 694 Q CA 1.215 57.020 55.803 0.003 0.000 0.858 694 Q CB -0.211 28.525 28.738 -0.003 0.000 0.907 694 Q HN 0.182 nan 8.270 nan 0.000 0.433 695 R N -0.012 120.502 120.500 0.023 0.000 2.317 695 R HA 0.152 4.492 4.340 -0.000 0.000 0.208 695 R C 0.549 176.843 176.300 -0.010 0.000 0.914 695 R CA 0.463 56.569 56.100 0.011 0.000 1.060 695 R CB 0.633 30.945 30.300 0.021 0.000 1.015 695 R HN 0.534 nan 8.270 nan 0.000 0.498 696 G N 1.235 110.030 108.800 -0.009 0.000 2.149 696 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.235 696 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.235 696 G C 0.035 174.901 174.900 -0.057 0.000 1.018 696 G CA -0.137 44.950 45.100 -0.022 0.000 0.728 696 G HN 0.116 nan 8.290 nan 0.000 0.508 697 V N 2.422 122.273 119.914 -0.105 0.000 2.530 697 V HA 0.392 4.512 4.120 -0.000 0.000 0.282 697 V C -1.020 174.986 176.094 -0.148 0.000 1.048 697 V CA -1.086 61.066 62.300 -0.246 0.000 0.997 697 V CB 1.331 32.742 31.823 -0.688 0.000 0.987 697 V HN 0.307 nan 8.190 nan 0.000 0.477 698 P HA 0.319 nan 4.420 nan 0.000 0.269 698 P C -0.707 176.644 177.300 0.085 0.000 1.252 698 P CA 0.281 63.399 63.100 0.029 0.000 0.780 698 P CB 0.931 32.674 31.700 0.073 0.000 0.829 699 I N 3.041 123.644 120.570 0.054 0.000 2.649 699 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 699 I C -0.178 176.003 176.117 0.106 0.000 1.222 699 I CA -0.530 60.804 61.300 0.058 0.000 1.046 699 I CB 2.382 40.262 38.000 -0.199 0.000 1.272 699 I HN 0.091 nan 8.210 nan 0.000 0.425 700 D N 5.521 126.023 120.400 0.170 0.000 2.423 700 D HA 0.155 4.795 4.640 -0.000 0.000 0.208 700 D C 0.127 176.510 176.300 0.138 0.000 1.068 700 D CA 0.445 54.529 54.000 0.139 0.000 0.860 700 D CB 0.927 41.814 40.800 0.145 0.000 0.992 700 D HN 0.470 nan 8.370 nan 0.000 0.504 701 c N -0.224 118.472 118.600 0.160 0.000 3.311 701 c HA 0.695 5.265 4.570 -0.000 0.000 0.325 701 c C -1.664 172.498 174.090 0.119 0.000 1.352 701 c CA -0.514 55.901 56.329 0.142 0.000 1.308 701 c CB 1.352 43.948 42.510 0.143 0.000 1.619 701 c HN -0.097 nan 8.230 nan 0.000 0.469 702 V N 2.726 122.673 119.914 0.055 0.000 2.483 702 V HA 0.726 4.846 4.120 -0.000 0.000 0.297 702 V C 0.747 176.711 176.094 -0.217 0.000 1.027 702 V CA 0.397 62.614 62.300 -0.138 0.000 0.855 702 V CB 1.548 33.149 31.823 -0.370 0.000 0.995 702 V HN 1.316 nan 8.190 nan 0.000 0.424 703 G N 3.524 112.161 108.800 -0.273 0.000 2.322 703 G HA2 0.610 4.570 3.960 -0.000 0.000 0.309 703 G HA3 0.610 4.570 3.960 -0.000 0.000 0.309 703 G C -1.024 173.642 174.900 -0.389 0.000 1.121 703 G CA -0.232 44.754 45.100 -0.190 0.000 0.886 703 G HN 0.435 nan 8.290 nan 0.000 0.447 704 F N 1.445 121.333 119.950 -0.103 0.000 2.334 704 F HA 0.278 4.805 4.527 -0.000 0.000 0.367 704 F C 1.702 177.396 175.800 -0.177 0.000 1.115 704 F CA -0.593 57.351 58.000 -0.093 0.000 1.116 704 F CB 1.862 40.921 39.000 0.098 0.000 1.230 704 F HN 0.546 nan 8.300 nan 0.000 0.484 705 Q N 1.288 120.987 119.800 -0.169 0.000 2.152 705 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 705 Q C 0.744 176.407 176.000 -0.561 0.000 0.985 705 Q CA 1.600 57.170 55.803 -0.389 0.000 0.863 705 Q CB -0.154 28.386 28.738 -0.330 0.000 0.904 705 Q HN 0.777 nan 8.270 nan 0.000 0.422 706 S N 0.252 115.628 115.700 -0.541 0.000 3.706 706 S HA -0.124 4.346 4.470 -0.000 0.000 0.363 706 S C -0.742 173.245 174.600 -1.020 0.000 0.999 706 S CA 0.120 57.737 58.200 -0.972 0.000 1.143 706 S CB -1.495 61.429 63.200 -0.458 0.000 0.902 706 S HN 0.412 nan 8.310 nan 0.000 0.476 707 H N 0.641 119.339 119.070 -0.620 0.000 2.914 707 H HA 0.317 4.873 4.556 -0.000 0.000 0.264 707 H C 0.064 175.194 175.328 -0.330 0.000 1.433 707 H CA -0.243 55.634 56.048 -0.286 0.000 1.342 707 H CB -0.335 29.394 29.762 -0.055 0.000 1.582 707 H HN 0.292 nan 8.280 nan 0.000 0.525 708 F N 2.935 122.914 119.950 0.048 0.000 2.410 708 F HA 0.152 4.679 4.527 -0.000 0.000 0.348 708 F C 0.872 176.688 175.800 0.026 0.000 1.106 708 F CA -0.524 57.475 58.000 -0.000 0.000 1.163 708 F CB 0.777 39.743 39.000 -0.058 0.000 1.129 708 F HN 0.517 nan 8.300 nan 0.000 0.516 709 N N -1.929 116.909 118.700 0.231 0.000 3.106 709 N HA 0.214 4.954 4.740 -0.000 0.000 0.253 709 N C 0.057 175.648 175.510 0.136 0.000 1.506 709 N CA -0.397 52.738 53.050 0.141 0.000 0.876 709 N CB 0.458 38.996 38.487 0.086 0.000 1.452 709 N HN 0.205 nan 8.380 nan 0.000 0.542 710 S N -2.360 113.401 115.700 0.101 0.000 2.469 710 S HA 0.021 4.491 4.470 -0.000 0.000 0.238 710 S C 1.560 176.235 174.600 0.125 0.000 0.998 710 S CA 0.980 59.240 58.200 0.099 0.000 0.957 710 S CB -1.104 62.139 63.200 0.072 0.000 0.764 710 S HN 0.787 nan 8.310 nan 0.000 0.514 711 G N 0.393 109.274 108.800 0.136 0.000 2.453 711 G HA2 0.201 4.161 3.960 -0.000 0.000 0.215 711 G HA3 0.201 4.161 3.960 -0.000 0.000 0.215 711 G C 0.495 175.565 174.900 0.284 0.000 1.147 711 G CA 0.259 45.465 45.100 0.176 0.000 0.802 711 G HN 0.546 nan 8.290 nan 0.000 0.535 712 S N 1.967 117.814 115.700 0.245 0.000 2.216 712 S HA 0.373 4.843 4.470 -0.000 0.000 0.156 712 S C -2.780 171.941 174.600 0.201 0.000 1.665 712 S CA -0.778 57.551 58.200 0.215 0.000 1.262 712 S CB 2.239 65.501 63.200 0.105 0.000 1.207 712 S HN 0.175 nan 8.310 nan 0.000 0.427 713 P HA 0.083 nan 4.420 nan 0.000 0.275 713 P C -0.429 176.859 177.300 -0.021 0.000 1.228 713 P CA -0.362 62.810 63.100 0.121 0.000 0.786 713 P CB 0.525 32.276 31.700 0.086 0.000 0.927 714 Y N 3.060 123.102 120.300 -0.429 0.000 2.578 714 Y HA 0.151 4.701 4.550 -0.000 0.000 0.339 714 Y C 0.046 175.696 175.900 -0.416 0.000 1.231 714 Y CA 0.430 57.934 58.100 -0.994 0.000 1.461 714 Y CB 0.289 38.017 38.460 -1.220 0.000 1.323 714 Y HN 0.374 nan 8.280 nan 0.000 0.590 715 N N 2.374 120.254 118.700 -1.367 0.000 2.260 715 N HA 0.080 4.820 4.740 -0.000 0.000 0.293 715 N C 0.221 175.098 175.510 -1.055 0.000 1.058 715 N CA 0.198 52.730 53.050 -0.863 0.000 0.824 715 N CB 2.068 40.346 38.487 -0.350 0.000 1.551 715 N HN 0.821 nan 8.380 nan 0.000 0.475 716 S N 2.552 117.919 115.700 -0.555 0.000 2.420 716 S HA -0.253 4.217 4.470 -0.000 0.000 0.237 716 S C 1.237 175.779 174.600 -0.098 0.000 1.023 716 S CA 1.587 59.666 58.200 -0.202 0.000 0.991 716 S CB -0.596 62.594 63.200 -0.017 0.000 0.792 716 S HN 0.795 nan 8.310 nan 0.000 0.488 717 N N 1.038 119.682 118.700 -0.092 0.000 2.609 717 N HA -0.068 4.672 4.740 -0.000 0.000 0.190 717 N C 0.996 176.556 175.510 0.083 0.000 1.157 717 N CA 0.486 53.542 53.050 0.010 0.000 0.918 717 N CB -0.978 37.552 38.487 0.072 0.000 0.978 717 N HN 0.430 nan 8.380 nan 0.000 0.448 718 F N 1.711 121.568 119.950 -0.156 0.000 2.171 718 F HA 0.010 4.537 4.527 -0.000 0.000 0.300 718 F C 2.331 178.096 175.800 -0.058 0.000 1.090 718 F CA 0.913 58.859 58.000 -0.091 0.000 1.293 718 F CB -0.363 38.588 39.000 -0.082 0.000 1.013 718 F HN 0.102 nan 8.300 nan 0.000 0.486 719 R N -0.124 120.333 120.500 -0.072 0.000 2.081 719 R HA -0.171 4.168 4.340 -0.000 0.000 0.235 719 R C 2.374 178.561 176.300 -0.187 0.000 1.131 719 R CA 2.200 58.185 56.100 -0.191 0.000 0.960 719 R CB -0.658 29.595 30.300 -0.079 0.000 0.856 719 R HN 0.480 nan 8.270 nan 0.000 0.436 720 T N -2.403 112.076 114.554 -0.125 0.000 2.821 720 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 720 T C 1.849 176.445 174.700 -0.174 0.000 1.046 720 T CA 1.756 63.751 62.100 -0.176 0.000 1.139 720 T CB -0.544 68.195 68.868 -0.215 0.000 0.871 720 T HN 0.194 nan 8.240 nan 0.000 0.454 721 T N 2.542 117.084 114.554 -0.020 0.000 2.684 721 T HA 0.031 4.381 4.350 -0.000 0.000 0.267 721 T C 1.892 176.662 174.700 0.118 0.000 1.036 721 T CA 1.592 63.827 62.100 0.226 0.000 1.148 721 T CB -0.560 68.545 68.868 0.395 0.000 0.863 721 T HN 0.325 nan 8.240 nan 0.000 0.436 722 L N 0.682 121.739 121.223 -0.276 0.000 2.017 722 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 722 L C 2.942 179.773 176.870 -0.064 0.000 1.073 722 L CA 1.526 56.169 54.840 -0.328 0.000 0.745 722 L CB -0.710 41.010 42.059 -0.566 0.000 0.894 722 L HN 0.348 nan 8.230 nan 0.000 0.432 723 Q N -0.149 119.584 119.800 -0.110 0.000 2.061 723 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 723 Q C 2.071 178.050 176.000 -0.036 0.000 0.984 723 Q CA 1.585 57.342 55.803 -0.077 0.000 0.846 723 Q CB -0.282 28.382 28.738 -0.122 0.000 0.902 723 Q HN 0.500 nan 8.270 nan 0.000 0.421 724 N N 0.376 119.021 118.700 -0.092 0.000 2.061 724 N HA -0.157 4.583 4.740 -0.000 0.000 0.193 724 N C 1.596 177.182 175.510 0.127 0.000 1.030 724 N CA 1.334 54.303 53.050 -0.135 0.000 0.856 724 N CB -0.476 37.689 38.487 -0.536 0.000 1.023 724 N HN 0.178 nan 8.380 nan 0.000 0.424 725 F N 1.345 121.444 119.950 0.248 0.000 2.113 725 F HA -0.047 4.480 4.527 -0.000 0.000 0.297 725 F C 2.443 178.328 175.800 0.142 0.000 1.103 725 F CA 1.032 59.203 58.000 0.286 0.000 1.248 725 F CB -0.646 38.587 39.000 0.389 0.000 0.999 725 F HN 0.014 nan 8.300 nan 0.000 0.475 726 A N 0.133 123.114 122.820 0.269 0.000 1.948 726 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 726 A C 2.357 179.996 177.584 0.092 0.000 1.177 726 A CA 1.910 54.032 52.037 0.142 0.000 0.636 726 A CB -1.335 17.706 19.000 0.069 0.000 0.815 726 A HN 0.337 nan 8.150 nan 0.000 0.449 727 A N -0.552 122.312 122.820 0.074 0.000 2.067 727 A HA 0.057 4.377 4.320 -0.000 0.000 0.219 727 A C 1.957 179.561 177.584 0.034 0.000 1.158 727 A CA 1.223 53.283 52.037 0.039 0.000 0.661 727 A CB -0.513 18.499 19.000 0.019 0.000 0.801 727 A HN 0.496 nan 8.150 nan 0.000 0.452 728 L N -1.206 120.039 121.223 0.037 0.000 2.551 728 L HA 0.082 4.422 4.340 -0.000 0.000 0.228 728 L C 1.497 178.369 176.870 0.004 0.000 1.153 728 L CA 0.628 55.454 54.840 -0.023 0.000 0.851 728 L CB -0.396 41.595 42.059 -0.113 0.000 0.959 728 L HN 0.600 nan 8.230 nan 0.000 0.451 729 G N 0.755 109.577 108.800 0.037 0.000 2.207 729 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 729 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 729 G C -0.155 174.779 174.900 0.057 0.000 1.053 729 G CA 0.001 45.124 45.100 0.039 0.000 0.764 729 G HN 0.239 nan 8.290 nan 0.000 0.495 730 V N -3.673 116.292 119.914 0.085 0.000 3.078 730 V HA 0.882 5.002 4.120 -0.000 0.000 0.311 730 V C -0.345 175.821 176.094 0.119 0.000 1.138 730 V CA -1.512 60.851 62.300 0.105 0.000 1.007 730 V CB 2.193 34.091 31.823 0.126 0.000 1.045 730 V HN 0.056 nan 8.190 nan 0.000 0.432 731 D N 1.182 121.651 120.400 0.116 0.000 2.348 731 D HA 0.636 5.276 4.640 -0.000 0.000 0.249 731 D C -0.120 176.265 176.300 0.141 0.000 1.110 731 D CA 0.092 54.158 54.000 0.111 0.000 0.967 731 D CB 2.154 43.015 40.800 0.102 0.000 1.139 731 D HN 0.972 nan 8.370 nan 0.000 0.466 732 V N -2.933 117.060 119.914 0.130 0.000 2.914 732 V HA 0.951 5.071 4.120 -0.000 0.000 0.314 732 V C -0.944 175.230 176.094 0.133 0.000 1.084 732 V CA -0.940 61.473 62.300 0.188 0.000 0.963 732 V CB 1.559 33.489 31.823 0.178 0.000 1.025 732 V HN 0.700 nan 8.190 nan 0.000 0.432 733 A N 3.260 126.199 122.820 0.198 0.000 2.517 733 A HA 0.835 5.155 4.320 -0.000 0.000 0.297 733 A C -1.333 176.360 177.584 0.181 0.000 1.050 733 A CA -0.526 51.590 52.037 0.131 0.000 0.694 733 A CB 1.499 20.589 19.000 0.151 0.000 1.277 733 A HN 0.913 nan 8.150 nan 0.000 0.400 734 I N 2.696 123.328 120.570 0.104 0.000 2.308 734 I HA 0.226 4.396 4.170 -0.000 0.000 0.293 734 I C 1.718 177.854 176.117 0.032 0.000 1.078 734 I CA 0.606 61.977 61.300 0.118 0.000 1.292 734 I CB 1.130 39.194 38.000 0.107 0.000 1.423 734 I HN 0.792 nan 8.210 nan 0.000 0.493 735 T N 1.183 115.728 114.554 -0.014 0.000 3.044 735 T HA 0.181 4.531 4.350 -0.000 0.000 0.255 735 T C 0.762 175.390 174.700 -0.119 0.000 1.073 735 T CA 0.398 62.458 62.100 -0.066 0.000 1.125 735 T CB 0.001 68.794 68.868 -0.125 0.000 0.908 735 T HN 0.530 nan 8.240 nan 0.000 0.480 736 E N 0.949 120.980 120.200 -0.282 0.000 4.017 736 E HA 0.328 4.678 4.350 -0.000 0.000 0.205 736 E C -1.080 175.303 176.600 -0.362 0.000 1.054 736 E CA -0.499 55.679 56.400 -0.369 0.000 1.398 736 E CB 0.673 29.736 29.700 -1.061 0.000 1.164 736 E HN 0.213 nan 8.360 nan 0.000 0.445 737 L N 3.040 124.198 121.223 -0.108 0.000 2.559 737 L HA 0.084 4.424 4.340 -0.000 0.000 0.274 737 L C -0.701 176.283 176.870 0.190 0.000 1.205 737 L CA 0.740 55.571 54.840 -0.014 0.000 0.907 737 L CB 0.020 42.136 42.059 0.094 0.000 1.153 737 L HN 0.174 nan 8.230 nan 0.000 0.490 738 D N 4.254 124.752 120.400 0.164 0.000 2.836 738 D HA 0.415 5.055 4.640 -0.000 0.000 0.215 738 D C -1.017 175.386 176.300 0.172 0.000 1.255 738 D CA -0.355 53.827 54.000 0.303 0.000 0.822 738 D CB 0.406 41.490 40.800 0.475 0.000 1.656 738 D HN 0.379 nan 8.370 nan 0.000 0.511 739 I N 0.887 121.520 120.570 0.105 0.000 2.418 739 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 739 I C 0.093 176.285 176.117 0.126 0.000 1.008 739 I CA -1.007 60.326 61.300 0.055 0.000 1.104 739 I CB 2.031 39.904 38.000 -0.212 0.000 1.264 739 I HN 0.409 nan 8.210 nan 0.000 0.438 740 Q N 4.981 124.851 119.800 0.117 0.000 2.239 740 Q HA 0.151 4.491 4.340 -0.000 0.000 0.286 740 Q C 1.111 177.161 176.000 0.083 0.000 1.102 740 Q CA 1.362 57.219 55.803 0.091 0.000 0.936 740 Q CB 0.383 29.163 28.738 0.070 0.000 1.127 740 Q HN 1.023 nan 8.270 nan 0.000 0.380 741 G N 3.244 112.097 108.800 0.087 0.000 2.241 741 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.244 741 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.244 741 G C 0.500 175.463 174.900 0.105 0.000 0.998 741 G CA 0.112 45.256 45.100 0.074 0.000 0.621 741 G HN 1.859 nan 8.290 nan 0.000 0.519 742 A N -0.946 121.975 122.820 0.168 0.000 2.687 742 A HA 0.102 4.422 4.320 -0.000 0.000 0.299 742 A C 1.272 179.003 177.584 0.246 0.000 1.497 742 A CA 1.815 54.037 52.037 0.309 0.000 0.751 742 A CB -1.997 17.182 19.000 0.300 0.000 1.048 742 A HN 2.482 nan 8.150 nan 0.000 0.464 743 S N -0.128 115.653 115.700 0.135 0.000 2.563 743 S HA 0.284 4.754 4.470 -0.000 0.000 0.294 743 S C 1.589 176.270 174.600 0.135 0.000 1.279 743 S CA 0.473 58.720 58.200 0.079 0.000 1.069 743 S CB 0.520 63.731 63.200 0.019 0.000 0.828 743 S HN 1.088 nan 8.310 nan 0.000 0.497 744 S N 4.039 119.789 115.700 0.084 0.000 2.368 744 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 744 S C 2.205 176.857 174.600 0.086 0.000 1.030 744 S CA 1.522 59.782 58.200 0.100 0.000 0.999 744 S CB -0.425 62.820 63.200 0.075 0.000 0.844 744 S HN 0.791 nan 8.310 nan 0.000 0.459 745 S N 1.237 116.961 115.700 0.040 0.000 2.368 745 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 745 S C 2.138 176.694 174.600 -0.073 0.000 1.030 745 S CA 1.550 59.753 58.200 0.005 0.000 0.999 745 S CB -0.642 62.562 63.200 0.006 0.000 0.844 745 S HN 0.594 nan 8.310 nan 0.000 0.459 746 T N 0.747 115.230 114.554 -0.119 0.000 2.777 746 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 746 T C 1.516 176.007 174.700 -0.349 0.000 1.040 746 T CA 1.104 62.997 62.100 -0.345 0.000 1.141 746 T CB -0.427 68.253 68.868 -0.313 0.000 0.868 746 T HN 0.338 nan 8.240 nan 0.000 0.444 747 Y N 1.570 121.788 120.300 -0.137 0.000 2.224 747 Y HA -0.003 4.547 4.550 -0.000 0.000 0.289 747 Y C 2.675 178.534 175.900 -0.069 0.000 1.146 747 Y CA 0.667 58.731 58.100 -0.060 0.000 1.182 747 Y CB -0.684 37.779 38.460 0.005 0.000 0.983 747 Y HN 0.208 nan 8.280 nan 0.000 0.524 748 A N -0.500 122.368 122.820 0.079 0.000 1.930 748 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 748 A C 2.419 179.986 177.584 -0.027 0.000 1.175 748 A CA 1.521 53.577 52.037 0.031 0.000 0.627 748 A CB -1.160 17.855 19.000 0.023 0.000 0.815 748 A HN 0.398 nan 8.150 nan 0.000 0.443 749 A N -0.392 122.346 122.820 -0.136 0.000 1.877 749 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 749 A C 2.223 179.723 177.584 -0.140 0.000 1.186 749 A CA 1.801 53.731 52.037 -0.178 0.000 0.620 749 A CB -1.016 17.751 19.000 -0.388 0.000 0.822 749 A HN 0.378 nan 8.150 nan 0.000 0.443 750 V N -0.017 119.741 119.914 -0.261 0.000 2.287 750 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 750 V C 2.768 178.928 176.094 0.109 0.000 1.053 750 V CA 2.563 64.870 62.300 0.012 0.000 1.027 750 V CB -1.413 30.409 31.823 -0.001 0.000 0.646 750 V HN 0.630 nan 8.190 nan 0.000 0.447 751 T N 0.400 115.012 114.554 0.096 0.000 2.684 751 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 751 T C 1.810 176.548 174.700 0.062 0.000 1.036 751 T CA 1.766 63.937 62.100 0.118 0.000 1.148 751 T CB -0.433 68.516 68.868 0.135 0.000 0.863 751 T HN 0.438 nan 8.240 nan 0.000 0.436 752 N N 1.277 120.001 118.700 0.040 0.000 2.223 752 N HA -0.089 4.651 4.740 -0.000 0.000 0.185 752 N C 1.528 177.046 175.510 0.013 0.000 1.016 752 N CA 0.925 53.989 53.050 0.023 0.000 0.863 752 N CB -0.383 38.116 38.487 0.019 0.000 0.983 752 N HN 0.401 nan 8.380 nan 0.000 0.429 753 D N 0.379 120.797 120.400 0.030 0.000 2.117 753 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 753 D C 2.043 178.288 176.300 -0.092 0.000 0.982 753 D CA 0.551 54.540 54.000 -0.018 0.000 0.828 753 D CB -0.524 40.294 40.800 0.031 0.000 0.967 753 D HN 0.201 nan 8.370 nan 0.000 0.464 754 c N 0.862 119.424 118.600 -0.062 0.000 2.432 754 c HA -0.069 4.501 4.570 -0.000 0.000 0.277 754 c C 2.553 176.603 174.090 -0.068 0.000 1.249 754 c CA 0.249 56.524 56.329 -0.089 0.000 1.725 754 c CB -1.153 41.327 42.510 -0.050 0.000 2.028 754 c HN 0.278 nan 8.230 nan 0.000 0.477 755 L N 1.055 122.259 121.223 -0.033 0.000 2.362 755 L HA -0.039 4.301 4.340 -0.000 0.000 0.219 755 L C 2.688 179.539 176.870 -0.032 0.000 1.134 755 L CA 1.822 56.647 54.840 -0.025 0.000 0.807 755 L CB -1.451 40.606 42.059 -0.004 0.000 0.927 755 L HN 0.542 nan 8.230 nan 0.000 0.447 756 A N -0.830 121.965 122.820 -0.043 0.000 2.178 756 A HA 0.140 4.460 4.320 -0.000 0.000 0.211 756 A C 0.886 178.435 177.584 -0.059 0.000 1.157 756 A CA 0.175 52.185 52.037 -0.045 0.000 0.780 756 A CB 0.130 19.103 19.000 -0.045 0.000 0.828 756 A HN 0.115 nan 8.150 nan 0.000 0.476 757 V N 1.288 121.158 119.914 -0.073 0.000 2.350 757 V HA 0.167 4.287 4.120 -0.000 0.000 0.285 757 V C 1.433 177.497 176.094 -0.050 0.000 1.014 757 V CA 0.154 62.411 62.300 -0.072 0.000 0.831 757 V CB 0.989 32.746 31.823 -0.109 0.000 1.000 757 V HN 0.560 nan 8.190 nan 0.000 0.433 758 S N 4.538 120.219 115.700 -0.033 0.000 2.402 758 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 758 S C 1.567 176.159 174.600 -0.012 0.000 1.030 758 S CA 1.017 59.205 58.200 -0.019 0.000 1.003 758 S CB -0.222 62.971 63.200 -0.011 0.000 0.813 758 S HN 0.664 nan 8.310 nan 0.000 0.477 759 R N 0.188 120.683 120.500 -0.008 0.000 2.313 759 R HA 0.186 4.526 4.340 -0.000 0.000 0.199 759 R C 0.416 176.718 176.300 0.003 0.000 0.958 759 R CA 0.093 56.200 56.100 0.011 0.000 1.047 759 R CB -1.108 29.212 30.300 0.033 0.000 0.955 759 R HN 0.503 nan 8.270 nan 0.000 0.481 760 c N 1.940 120.520 118.600 -0.034 0.000 2.520 760 c HA 0.185 4.755 4.570 -0.000 0.000 0.369 760 c C 2.092 176.132 174.090 -0.082 0.000 1.244 760 c CA -0.611 55.682 56.329 -0.061 0.000 1.677 760 c CB -1.156 41.292 42.510 -0.103 0.000 2.324 760 c HN 0.439 nan 8.230 nan 0.000 0.557 761 L N 5.275 126.455 121.223 -0.071 0.000 2.093 761 L HA 0.206 4.546 4.340 -0.000 0.000 0.208 761 L C 1.576 178.163 176.870 -0.472 0.000 1.085 761 L CA 1.360 56.134 54.840 -0.110 0.000 0.755 761 L CB -0.655 41.450 42.059 0.076 0.000 0.904 761 L HN 0.921 nan 8.230 nan 0.000 0.435 762 G N -0.982 107.412 108.800 -0.675 0.000 2.320 762 G HA2 0.441 4.401 3.960 -0.000 0.000 0.296 762 G HA3 0.441 4.401 3.960 -0.000 0.000 0.296 762 G C -1.830 172.675 174.900 -0.659 0.000 1.306 762 G CA -0.724 43.696 45.100 -1.133 0.000 0.836 762 G HN -0.097 nan 8.290 nan 0.000 0.517 763 I N 0.583 120.805 120.570 -0.579 0.000 2.466 763 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 763 I C -0.535 175.273 176.117 -0.515 0.000 1.026 763 I CA -0.610 60.419 61.300 -0.451 0.000 1.078 763 I CB 2.631 40.303 38.000 -0.547 0.000 1.249 763 I HN 0.337 nan 8.210 nan 0.000 0.429 764 T N 5.533 119.963 114.554 -0.207 0.000 2.786 764 T HA 0.428 4.778 4.350 -0.000 0.000 0.283 764 T C -0.222 174.447 174.700 -0.052 0.000 0.992 764 T CA -0.535 61.493 62.100 -0.120 0.000 0.954 764 T CB 1.538 70.421 68.868 0.024 0.000 0.934 764 T HN 0.367 nan 8.240 nan 0.000 0.440 765 V N 1.369 121.280 119.914 -0.006 0.000 2.567 765 V HA 0.446 4.566 4.120 -0.000 0.000 0.289 765 V C 0.338 176.535 176.094 0.170 0.000 1.049 765 V CA -1.128 61.284 62.300 0.186 0.000 0.969 765 V CB 1.166 33.214 31.823 0.375 0.000 0.995 765 V HN 0.999 nan 8.190 nan 0.000 0.471 766 W N 5.286 126.604 121.300 0.030 0.000 1.303 766 W HA 0.530 5.190 4.660 -0.000 0.000 0.478 766 W C 0.580 177.144 176.519 0.074 0.000 0.604 766 W CA 0.778 58.127 57.345 0.008 0.000 2.319 766 W CB -0.058 29.444 29.460 0.070 0.000 1.443 766 W HN 1.217 nan 8.180 nan 0.000 0.249 767 G N 0.012 108.735 108.800 -0.128 0.000 2.340 767 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.527 767 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.527 767 G C -0.597 174.302 174.900 -0.002 0.000 1.381 767 G CA -0.634 44.416 45.100 -0.083 0.000 1.001 767 G HN 0.046 nan 8.290 nan 0.000 0.626 768 V N 0.338 120.263 119.914 0.019 0.000 2.543 768 V HA 0.333 4.453 4.120 -0.000 0.000 0.232 768 V C 1.500 177.713 176.094 0.198 0.000 1.087 768 V CA 1.331 63.653 62.300 0.038 0.000 1.113 768 V CB -0.503 31.147 31.823 -0.289 0.000 0.779 768 V HN 0.692 nan 8.190 nan 0.000 0.495 769 R N 0.747 121.353 120.500 0.176 0.000 2.598 769 R HA 0.284 4.624 4.340 -0.000 0.000 0.279 769 R C 0.660 177.082 176.300 0.203 0.000 0.984 769 R CA -0.590 55.643 56.100 0.221 0.000 0.999 769 R CB 0.807 31.211 30.300 0.174 0.000 1.114 769 R HN 0.203 nan 8.270 nan 0.000 0.493 770 D N 0.696 121.210 120.400 0.189 0.000 2.158 770 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 770 D C 1.671 178.051 176.300 0.134 0.000 0.995 770 D CA 2.122 56.218 54.000 0.161 0.000 0.846 770 D CB -0.157 40.718 40.800 0.126 0.000 0.941 770 D HN 0.695 nan 8.370 nan 0.000 0.456 771 T N -1.750 112.874 114.554 0.117 0.000 3.007 771 T HA -0.101 4.249 4.350 -0.000 0.000 0.270 771 T C 1.151 175.907 174.700 0.093 0.000 1.107 771 T CA 0.829 62.983 62.100 0.091 0.000 1.118 771 T CB 0.025 68.937 68.868 0.073 0.000 0.889 771 T HN -0.004 nan 8.240 nan 0.000 0.506 772 D N 1.190 121.664 120.400 0.124 0.000 2.354 772 D HA 0.140 4.780 4.640 -0.000 0.000 0.209 772 D C 0.906 177.289 176.300 0.139 0.000 1.015 772 D CA 0.159 54.228 54.000 0.115 0.000 0.867 772 D CB 0.080 40.990 40.800 0.183 0.000 0.933 772 D HN 0.421 nan 8.370 nan 0.000 0.520 773 S N 1.210 117.021 115.700 0.186 0.000 2.562 773 S HA 0.008 4.478 4.470 -0.000 0.000 0.281 773 S C 1.285 176.084 174.600 0.331 0.000 1.333 773 S CA -0.767 57.609 58.200 0.293 0.000 1.052 773 S CB 0.528 63.897 63.200 0.282 0.000 0.884 773 S HN 0.346 nan 8.310 nan 0.000 0.506 774 W N 5.107 126.491 121.300 0.139 0.000 2.721 774 W HA 0.156 4.816 4.660 0.000 0.000 0.245 774 W C 0.233 176.802 176.519 0.083 0.000 1.276 774 W CA -0.032 57.385 57.345 0.120 0.000 1.342 774 W CB -0.761 28.810 29.460 0.185 0.000 1.135 774 W HN 0.635 nan 8.180 nan 0.000 0.654 775 R N 1.261 121.646 120.500 -0.193 0.000 2.701 775 R HA 0.068 4.408 4.340 -0.000 0.000 0.281 775 R C 1.568 177.822 176.300 -0.078 0.000 1.367 775 R CA 0.508 56.408 56.100 -0.334 0.000 1.510 775 R CB 0.376 30.270 30.300 -0.677 0.000 1.306 775 R HN 0.034 nan 8.270 nan 0.000 0.682 776 S N -0.825 114.880 115.700 0.008 0.000 2.400 776 S HA -0.162 4.308 4.470 -0.000 0.000 0.232 776 S C 2.048 176.662 174.600 0.024 0.000 1.025 776 S CA 1.391 59.620 58.200 0.048 0.000 0.993 776 S CB -0.244 62.990 63.200 0.057 0.000 0.808 776 S HN 0.567 nan 8.310 nan 0.000 0.478 777 G N 1.792 110.586 108.800 -0.011 0.000 2.485 777 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.221 777 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.221 777 G C 0.914 175.812 174.900 -0.003 0.000 1.115 777 G CA 1.069 46.162 45.100 -0.011 0.000 0.751 777 G HN 0.547 nan 8.290 nan 0.000 0.567 778 D N 0.536 120.929 120.400 -0.011 0.000 2.328 778 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 778 D C 1.430 177.765 176.300 0.057 0.000 1.072 778 D CA 0.950 54.958 54.000 0.013 0.000 0.850 778 D CB -0.405 40.392 40.800 -0.004 0.000 0.922 778 D HN 0.376 nan 8.370 nan 0.000 0.516 779 T N -0.232 114.361 114.554 0.065 0.000 3.213 779 T HA -0.159 4.191 4.350 -0.000 0.000 0.427 779 T C -1.704 173.078 174.700 0.136 0.000 0.772 779 T CA 0.138 62.293 62.100 0.092 0.000 2.150 779 T CB -0.972 67.935 68.868 0.064 0.000 1.655 779 T HN 0.173 nan 8.240 nan 0.000 0.584 780 P HA 0.338 nan 4.420 nan 0.000 0.261 780 P C 0.659 178.186 177.300 0.377 0.000 1.268 780 P CA -0.270 62.984 63.100 0.258 0.000 0.833 780 P CB 0.424 32.265 31.700 0.235 0.000 1.231 781 L N -0.926 120.486 121.223 0.315 0.000 2.578 781 L HA 0.375 4.715 4.340 -0.000 0.000 0.259 781 L C 1.969 178.950 176.870 0.183 0.000 1.082 781 L CA -1.050 53.989 54.840 0.333 0.000 0.843 781 L CB 0.430 42.683 42.059 0.322 0.000 1.535 781 L HN -0.284 nan 8.230 nan 0.000 0.510 782 L N -0.674 120.639 121.223 0.150 0.000 2.529 782 L HA 0.201 4.540 4.340 -0.000 0.000 0.223 782 L C -0.510 176.229 176.870 -0.218 0.000 1.113 782 L CA 0.326 55.118 54.840 -0.081 0.000 0.861 782 L CB 0.112 42.118 42.059 -0.089 0.000 1.012 782 L HN 0.229 nan 8.230 nan 0.000 0.461 783 F N -0.465 119.535 119.950 0.084 0.000 2.532 783 F HA 0.322 4.849 4.527 -0.000 0.000 0.321 783 F C 0.501 176.321 175.800 0.034 0.000 1.089 783 F CA -0.887 57.133 58.000 0.035 0.000 0.926 783 F CB 1.048 40.068 39.000 0.033 0.000 1.168 783 F HN -0.163 nan 8.300 nan 0.000 0.459 784 N N 0.155 118.953 118.700 0.163 0.000 2.317 784 N HA 0.224 4.964 4.740 -0.000 0.000 0.245 784 N C 1.209 176.790 175.510 0.118 0.000 1.294 784 N CA 0.145 53.254 53.050 0.098 0.000 0.924 784 N CB 0.571 39.077 38.487 0.030 0.000 1.186 784 N HN 0.872 nan 8.380 nan 0.000 0.495 785 G N -0.027 108.821 108.800 0.080 0.000 2.443 785 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 785 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 785 G C 0.804 175.741 174.900 0.062 0.000 1.131 785 G CA 0.841 45.986 45.100 0.075 0.000 0.775 785 G HN 0.800 nan 8.290 nan 0.000 0.547 786 D N -0.759 119.669 120.400 0.047 0.000 2.349 786 D HA 0.210 4.849 4.640 -0.000 0.000 0.224 786 D C 1.719 178.044 176.300 0.041 0.000 1.029 786 D CA 0.713 54.732 54.000 0.032 0.000 0.879 786 D CB -0.481 40.325 40.800 0.011 0.000 0.906 786 D HN 0.484 nan 8.370 nan 0.000 0.528 787 G N 0.031 108.877 108.800 0.078 0.000 2.175 787 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 787 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 787 G C 0.337 175.341 174.900 0.172 0.000 0.982 787 G CA 0.312 45.474 45.100 0.104 0.000 0.641 787 G HN 0.810 nan 8.290 nan 0.000 0.527 788 S N -0.097 115.661 115.700 0.096 0.000 2.584 788 S HA 0.649 5.119 4.470 -0.000 0.000 0.273 788 S C 0.259 174.824 174.600 -0.059 0.000 1.311 788 S CA -0.376 57.835 58.200 0.018 0.000 1.034 788 S CB 1.694 64.865 63.200 -0.048 0.000 0.939 788 S HN 0.451 nan 8.310 nan 0.000 0.513 789 K N 1.709 121.957 120.400 -0.253 0.000 2.326 789 K HA 0.212 4.532 4.320 -0.000 0.000 0.275 789 K C 0.058 176.470 176.600 -0.315 0.000 1.018 789 K CA -0.115 55.826 56.287 -0.577 0.000 0.962 789 K CB 0.499 32.546 32.500 -0.755 0.000 0.953 789 K HN 0.553 nan 8.250 nan 0.000 0.475 790 K N 0.805 121.030 120.400 -0.291 0.000 2.090 790 K HA 0.239 4.559 4.320 -0.000 0.000 0.249 790 K C 1.050 177.606 176.600 -0.075 0.000 0.995 790 K CA -0.416 55.783 56.287 -0.146 0.000 0.914 790 K CB 1.080 33.509 32.500 -0.117 0.000 1.057 790 K HN 0.618 nan 8.250 nan 0.000 0.462 791 A N 1.172 123.978 122.820 -0.023 0.000 1.986 791 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 791 A C 2.097 179.706 177.584 0.041 0.000 1.171 791 A CA 2.284 54.358 52.037 0.062 0.000 0.640 791 A CB -0.887 18.159 19.000 0.076 0.000 0.811 791 A HN 0.787 nan 8.150 nan 0.000 0.451 792 A N -1.696 121.109 122.820 -0.026 0.000 2.014 792 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 792 A C 2.035 179.499 177.584 -0.199 0.000 1.163 792 A CA 1.445 53.433 52.037 -0.081 0.000 0.652 792 A CB -0.683 18.250 19.000 -0.113 0.000 0.808 792 A HN 0.754 nan 8.150 nan 0.000 0.449 793 Y N 1.260 121.367 120.300 -0.321 0.000 2.145 793 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 793 Y C 2.534 178.284 175.900 -0.250 0.000 1.145 793 Y CA 2.403 60.274 58.100 -0.382 0.000 1.148 793 Y CB -0.774 37.358 38.460 -0.546 0.000 0.981 793 Y HN 0.280 nan 8.280 nan 0.000 0.507 794 T N 0.906 115.491 114.554 0.051 0.000 2.746 794 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 794 T C 2.109 176.761 174.700 -0.080 0.000 1.039 794 T CA 1.476 63.590 62.100 0.024 0.000 1.142 794 T CB -0.795 68.126 68.868 0.087 0.000 0.866 794 T HN 0.519 nan 8.240 nan 0.000 0.444 795 A N 0.924 123.714 122.820 -0.050 0.000 1.902 795 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 795 A C 2.585 180.121 177.584 -0.081 0.000 1.181 795 A CA 1.431 53.453 52.037 -0.024 0.000 0.623 795 A CB -0.995 18.027 19.000 0.037 0.000 0.818 795 A HN 0.361 nan 8.150 nan 0.000 0.443 796 V N -0.302 119.508 119.914 -0.174 0.000 2.261 796 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 796 V C 2.483 178.420 176.094 -0.262 0.000 1.047 796 V CA 1.942 64.128 62.300 -0.190 0.000 1.015 796 V CB -0.859 30.778 31.823 -0.311 0.000 0.642 796 V HN 0.586 nan 8.190 nan 0.000 0.446 797 L N 1.057 122.021 121.223 -0.432 0.000 2.012 797 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 797 L C 2.133 178.898 176.870 -0.176 0.000 1.073 797 L CA 2.170 56.790 54.840 -0.367 0.000 0.748 797 L CB -1.067 40.739 42.059 -0.422 0.000 0.891 797 L HN 0.338 nan 8.230 nan 0.000 0.431 798 N N 0.094 118.719 118.700 -0.126 0.000 2.149 798 N HA -0.139 4.600 4.740 -0.000 0.000 0.188 798 N C 1.822 177.302 175.510 -0.049 0.000 1.019 798 N CA 1.630 54.641 53.050 -0.065 0.000 0.857 798 N CB -0.604 37.859 38.487 -0.041 0.000 0.997 798 N HN 0.552 nan 8.380 nan 0.000 0.426 799 A N 0.795 123.586 122.820 -0.049 0.000 1.873 799 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 799 A C 2.240 179.812 177.584 -0.020 0.000 1.186 799 A CA 0.892 52.917 52.037 -0.021 0.000 0.616 799 A CB -0.789 18.210 19.000 -0.002 0.000 0.823 799 A HN 0.220 nan 8.150 nan 0.000 0.442 800 L N -0.064 121.136 121.223 -0.038 0.000 2.079 800 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 800 L C 1.539 178.394 176.870 -0.025 0.000 1.081 800 L CA 1.142 55.967 54.840 -0.025 0.000 0.752 800 L CB -0.551 41.471 42.059 -0.061 0.000 0.896 800 L HN 0.378 nan 8.230 nan 0.000 0.433 801 N N -0.020 118.657 118.700 -0.039 0.000 2.515 801 N HA -0.002 4.738 4.740 -0.000 0.000 0.191 801 N C 1.359 176.858 175.510 -0.018 0.000 1.182 801 N CA 1.012 54.045 53.050 -0.028 0.000 0.879 801 N CB 0.725 39.192 38.487 -0.034 0.000 0.984 801 N HN 0.485 nan 8.380 nan 0.000 0.453 802 G N -0.458 108.333 108.800 -0.015 0.000 2.194 802 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.236 802 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.236 802 G C 0.605 175.500 174.900 -0.009 0.000 0.987 802 G CA 0.243 45.338 45.100 -0.010 0.000 0.635 802 G HN 0.769 nan 8.290 nan 0.000 0.520 803 G N -1.007 107.785 108.800 -0.013 0.000 2.642 803 G HA2 0.202 4.162 3.960 -0.000 0.000 0.231 803 G HA3 0.202 4.162 3.960 -0.000 0.000 0.231 803 G C 0.008 174.902 174.900 -0.010 0.000 1.338 803 G CA 0.360 45.453 45.100 -0.011 0.000 0.883 803 G HN 1.711 nan 8.290 nan 0.000 0.570 804 S N -0.587 115.109 115.700 -0.007 0.000 2.593 804 S HA 0.617 5.087 4.470 -0.000 0.000 0.297 804 S C 1.288 175.885 174.600 -0.004 0.000 1.112 804 S CA 0.320 58.516 58.200 -0.007 0.000 1.043 804 S CB 1.730 64.925 63.200 -0.008 0.000 1.054 804 S HN 1.727 nan 8.310 nan 0.000 0.516 805 S N 0.144 115.841 115.700 -0.005 0.000 2.603 805 S HA 0.029 4.499 4.470 -0.000 0.000 0.220 805 S C 0.674 175.273 174.600 -0.002 0.000 0.967 805 S CA -0.066 58.133 58.200 -0.003 0.000 0.920 805 S CB -0.621 62.576 63.200 -0.004 0.000 0.773 805 S HN 0.804 nan 8.310 nan 0.000 0.529 806 T N 0.392 114.945 114.554 -0.002 0.000 2.833 806 T HA 0.601 4.951 4.350 -0.000 0.000 0.297 806 T C -3.222 171.480 174.700 0.003 0.000 1.015 806 T CA -2.150 59.950 62.100 0.000 0.000 0.963 806 T CB 1.065 69.932 68.868 -0.002 0.000 0.955 806 T HN -0.126 nan 8.240 nan 0.000 0.449 807 P HA 0.259 nan 4.420 nan 0.000 0.264 807 P C -2.247 175.061 177.300 0.013 0.000 1.183 807 P CA -0.631 62.475 63.100 0.011 0.000 0.763 807 P CB -0.364 31.344 31.700 0.013 0.000 0.807 808 P HA 0.169 nan 4.420 nan 0.000 0.272 808 P C -2.330 174.988 177.300 0.029 0.000 1.223 808 P CA -1.074 62.038 63.100 0.020 0.000 0.784 808 P CB -0.722 30.997 31.700 0.032 0.000 0.923 809 P HA -0.013 nan 4.420 nan 0.000 0.252 809 P C -0.118 177.209 177.300 0.046 0.000 1.183 809 P CA 0.425 63.546 63.100 0.036 0.000 0.973 809 P CB -0.257 31.466 31.700 0.039 0.000 0.990 810 S N 4.430 120.153 115.700 0.037 0.000 2.670 810 S HA 0.365 4.835 4.470 -0.000 0.000 0.328 810 S C 0.732 175.353 174.600 0.035 0.000 1.179 810 S CA 0.506 58.729 58.200 0.038 0.000 1.194 810 S CB -1.654 61.564 63.200 0.030 0.000 1.359 810 S HN 0.807 nan 8.310 nan 0.000 0.555 811 G N 3.354 112.181 108.800 0.044 0.000 3.277 811 G HA2 0.335 4.295 3.960 -0.000 0.000 0.684 811 G HA3 0.335 4.295 3.960 -0.000 0.000 0.684 811 G C 0.552 175.469 174.900 0.029 0.000 0.923 811 G CA -0.379 44.742 45.100 0.036 0.000 0.779 811 G HN 1.946 nan 8.290 nan 0.000 0.508 812 G N 0.376 109.193 108.800 0.028 0.000 2.915 812 G HA2 0.509 4.469 3.960 -0.000 0.000 0.337 812 G HA3 0.509 4.469 3.960 -0.000 0.000 0.337 812 G C 1.347 176.265 174.900 0.030 0.000 1.477 812 G CA 0.839 45.946 45.100 0.011 0.000 0.916 812 G HN 3.199 nan 8.290 nan 0.000 0.550 813 G N -0.874 107.940 108.800 0.023 0.000 2.339 813 G HA2 0.557 4.517 3.960 -0.000 0.000 0.381 813 G HA3 0.557 4.517 3.960 -0.000 0.000 0.381 813 G C -0.793 174.156 174.900 0.081 0.000 1.400 813 G CA 0.239 45.365 45.100 0.042 0.000 1.002 813 G HN 1.053 nan 8.290 nan 0.000 0.633 814 Q N -0.793 119.055 119.800 0.080 0.000 2.248 814 Q HA 0.696 5.036 4.340 -0.000 0.000 0.263 814 Q C -0.445 175.614 176.000 0.099 0.000 1.007 814 Q CA -1.007 54.871 55.803 0.125 0.000 0.877 814 Q CB 2.211 30.997 28.738 0.080 0.000 1.315 814 Q HN 0.429 nan 8.270 nan 0.000 0.454 815 I N 2.364 122.986 120.570 0.087 0.000 2.411 815 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 815 I C -0.551 175.649 176.117 0.138 0.000 1.012 815 I CA -0.654 60.659 61.300 0.023 0.000 1.119 815 I CB 1.043 38.905 38.000 -0.231 0.000 1.261 815 I HN 0.587 nan 8.210 nan 0.000 0.448 816 K N 4.115 124.623 120.400 0.180 0.000 2.274 816 K HA 0.755 5.075 4.320 -0.000 0.000 0.262 816 K C 0.166 176.869 176.600 0.172 0.000 0.961 816 K CA -0.673 55.725 56.287 0.185 0.000 0.833 816 K CB 2.058 34.607 32.500 0.082 0.000 1.102 816 K HN 0.558 nan 8.250 nan 0.000 0.436 817 G N 1.768 110.608 108.800 0.066 0.000 2.432 817 G HA2 0.225 4.185 3.960 -0.000 0.000 0.257 817 G HA3 0.225 4.185 3.960 -0.000 0.000 0.257 817 G C 1.018 175.725 174.900 -0.322 0.000 1.238 817 G CA -0.560 44.239 45.100 -0.502 0.000 0.838 817 G HN 0.596 nan 8.290 nan 0.000 0.547 818 V N 1.743 121.447 119.914 -0.351 0.000 2.237 818 V HA 0.047 4.167 4.120 -0.000 0.000 0.245 818 V C 1.965 177.939 176.094 -0.200 0.000 1.046 818 V CA 1.691 63.862 62.300 -0.215 0.000 1.007 818 V CB -1.145 30.564 31.823 -0.191 0.000 0.638 818 V HN 0.733 nan 8.190 nan 0.000 0.445 819 G N -0.796 107.855 108.800 -0.248 0.000 3.401 819 G HA2 0.419 4.379 3.960 -0.000 0.000 0.251 819 G HA3 0.419 4.379 3.960 -0.000 0.000 0.251 819 G C 0.511 175.299 174.900 -0.187 0.000 0.960 819 G CA 0.731 45.717 45.100 -0.190 0.000 1.900 819 G HN 0.839 nan 8.290 nan 0.000 0.645 820 S N -0.873 114.731 115.700 -0.159 0.000 1.773 820 S HA 0.184 4.654 4.470 -0.000 0.000 0.203 820 S C 1.956 176.509 174.600 -0.077 0.000 0.762 820 S CA 1.315 59.444 58.200 -0.117 0.000 1.503 820 S CB -0.842 62.273 63.200 -0.142 0.000 0.926 820 S HN 1.724 nan 8.310 nan 0.000 0.380 821 G N 2.346 111.097 108.800 -0.081 0.000 2.382 821 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.259 821 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.259 821 G C 0.157 175.050 174.900 -0.012 0.000 1.009 821 G CA 0.957 46.029 45.100 -0.046 0.000 0.625 821 G HN 0.636 nan 8.290 nan 0.000 0.541 822 R N -0.030 120.471 120.500 0.001 0.000 2.582 822 R HA 0.524 4.864 4.340 -0.000 0.000 0.271 822 R C 0.301 176.673 176.300 0.120 0.000 1.078 822 R CA -0.338 55.791 56.100 0.050 0.000 1.127 822 R CB 0.267 30.606 30.300 0.064 0.000 1.038 822 R HN 0.273 nan 8.270 nan 0.000 0.500 823 c N 2.031 120.719 118.600 0.146 0.000 2.358 823 c HA 0.277 4.847 4.570 -0.000 0.000 0.342 823 c C 0.367 174.570 174.090 0.188 0.000 1.234 823 c CA -0.854 55.575 56.329 0.167 0.000 1.969 823 c CB 0.768 43.355 42.510 0.130 0.000 2.346 823 c HN 0.630 nan 8.230 nan 0.000 0.525 824 L N 4.296 125.591 121.223 0.121 0.000 2.660 824 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 824 L C 0.150 177.163 176.870 0.238 0.000 1.194 824 L CA 1.387 56.232 54.840 0.008 0.000 0.945 824 L CB -0.272 41.504 42.059 -0.471 0.000 1.212 824 L HN 0.676 nan 8.230 nan 0.000 0.490 825 D N 3.853 124.388 120.400 0.225 0.000 2.738 825 D HA 0.270 4.910 4.640 -0.000 0.000 0.237 825 D C -1.323 175.107 176.300 0.217 0.000 1.123 825 D CA -0.482 53.663 54.000 0.241 0.000 0.856 825 D CB 2.295 43.236 40.800 0.235 0.000 1.552 825 D HN 0.239 nan 8.370 nan 0.000 0.480 826 V N 4.531 124.560 119.914 0.191 0.000 2.368 826 V HA 0.252 4.372 4.120 -0.000 0.000 0.266 826 V C -2.051 174.114 176.094 0.119 0.000 1.045 826 V CA -1.560 60.848 62.300 0.180 0.000 0.899 826 V CB 0.984 32.919 31.823 0.187 0.000 1.006 826 V HN 0.492 nan 8.190 nan 0.000 0.470 827 P HA -0.073 nan 4.420 nan 0.000 0.257 827 P C 0.408 177.724 177.300 0.028 0.000 1.153 827 P CA 0.790 63.912 63.100 0.037 0.000 0.762 827 P CB -0.052 31.676 31.700 0.048 0.000 0.743 828 N N 3.086 121.775 118.700 -0.018 0.000 2.678 828 N HA -0.252 4.488 4.740 -0.000 0.000 0.249 828 N C 0.565 176.091 175.510 0.026 0.000 1.119 828 N CA 1.267 54.309 53.050 -0.013 0.000 0.718 828 N CB -1.900 36.579 38.487 -0.013 0.000 1.060 828 N HN 0.646 nan 8.380 nan 0.000 0.552 829 A N -2.064 120.800 122.820 0.074 0.000 2.798 829 A HA -0.280 4.040 4.320 -0.000 0.000 0.282 829 A C 1.017 178.649 177.584 0.080 0.000 1.464 829 A CA 1.404 53.529 52.037 0.146 0.000 0.844 829 A CB -1.884 17.187 19.000 0.118 0.000 1.006 829 A HN 1.039 nan 8.150 nan 0.000 0.577 830 S N -0.816 114.916 115.700 0.053 0.000 2.580 830 S HA 0.434 4.904 4.470 -0.000 0.000 0.266 830 S C 1.351 175.873 174.600 -0.130 0.000 1.354 830 S CA 1.110 59.293 58.200 -0.028 0.000 1.008 830 S CB 0.491 63.699 63.200 0.014 0.000 0.898 830 S HN 1.673 nan 8.310 nan 0.000 0.555 831 T N -0.779 113.653 114.554 -0.204 0.000 3.209 831 T HA 0.266 4.616 4.350 -0.000 0.000 0.295 831 T C -0.075 174.556 174.700 -0.116 0.000 0.977 831 T CA -0.423 61.493 62.100 -0.307 0.000 0.922 831 T CB -0.299 68.279 68.868 -0.484 0.000 1.152 831 T HN 0.479 nan 8.240 nan 0.000 0.527 832 T N 3.546 118.074 114.554 -0.044 0.000 2.794 832 T HA 0.317 4.667 4.350 -0.000 0.000 0.296 832 T C -0.311 174.416 174.700 0.045 0.000 0.949 832 T CA -0.420 61.675 62.100 -0.007 0.000 1.101 832 T CB 0.621 69.491 68.868 0.004 0.000 0.905 832 T HN 0.210 nan 8.240 nan 0.000 0.516 833 D N 2.021 122.444 120.400 0.039 0.000 2.488 833 D HA 0.363 5.003 4.640 -0.000 0.000 0.238 833 D C 1.437 177.842 176.300 0.174 0.000 1.138 833 D CA 1.404 55.469 54.000 0.108 0.000 0.873 833 D CB 0.411 41.218 40.800 0.012 0.000 1.183 833 D HN 0.860 nan 8.370 nan 0.000 0.458 834 G N 1.587 110.531 108.800 0.239 0.000 2.176 834 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.232 834 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.232 834 G C 0.513 175.500 174.900 0.145 0.000 0.986 834 G CA 0.109 45.324 45.100 0.190 0.000 0.643 834 G HN 0.573 nan 8.290 nan 0.000 0.522 835 T N 1.780 116.421 114.554 0.145 0.000 2.751 835 T HA 0.398 4.748 4.350 -0.000 0.000 0.290 835 T C 0.502 175.285 174.700 0.139 0.000 0.919 835 T CA 0.430 62.605 62.100 0.126 0.000 1.136 835 T CB 1.213 70.154 68.868 0.122 0.000 0.875 835 T HN 0.563 nan 8.240 nan 0.000 0.532 836 Q N 3.733 123.601 119.800 0.114 0.000 2.311 836 Q HA 0.274 4.614 4.340 -0.000 0.000 0.272 836 Q C 0.289 176.354 176.000 0.108 0.000 1.012 836 Q CA -0.645 55.222 55.803 0.107 0.000 0.891 836 Q CB 0.528 29.318 28.738 0.087 0.000 1.201 836 Q HN 0.637 nan 8.270 nan 0.000 0.391 837 V N 1.892 121.868 119.914 0.103 0.000 3.133 837 V HA 0.363 4.483 4.120 -0.000 0.000 0.305 837 V C -0.291 175.850 176.094 0.079 0.000 1.084 837 V CA -0.206 62.157 62.300 0.104 0.000 1.089 837 V CB 1.134 32.995 31.823 0.064 0.000 1.073 837 V HN 1.023 nan 8.190 nan 0.000 0.477 838 Q N 2.378 122.238 119.800 0.100 0.000 2.991 838 Q HA 0.752 5.091 4.340 -0.000 0.000 0.322 838 Q C -1.405 174.685 176.000 0.151 0.000 0.978 838 Q CA -1.166 54.706 55.803 0.116 0.000 0.787 838 Q CB 2.192 31.006 28.738 0.125 0.000 1.492 838 Q HN 0.663 nan 8.270 nan 0.000 0.498 839 L N 0.443 121.777 121.223 0.186 0.000 2.334 839 L HA 0.734 5.074 4.340 -0.000 0.000 0.273 839 L C -1.340 175.712 176.870 0.303 0.000 1.013 839 L CA -0.928 54.043 54.840 0.218 0.000 0.816 839 L CB 1.556 43.722 42.059 0.177 0.000 1.278 839 L HN 0.676 nan 8.230 nan 0.000 0.431 840 Y N 0.103 120.474 120.300 0.119 0.000 2.702 840 Y HA 0.162 4.712 4.550 0.000 0.000 0.336 840 Y C -1.094 174.890 175.900 0.140 0.000 1.203 840 Y CA -1.216 56.960 58.100 0.127 0.000 1.072 840 Y CB 1.385 39.944 38.460 0.165 0.000 1.327 840 Y HN 0.555 nan 8.280 nan 0.000 0.456 841 D N 2.207 122.316 120.400 -0.485 0.000 2.533 841 D HA 0.006 4.646 4.640 -0.000 0.000 0.236 841 D C -0.261 176.152 176.300 0.188 0.000 1.137 841 D CA 0.730 54.617 54.000 -0.189 0.000 0.867 841 D CB 0.469 41.057 40.800 -0.353 0.000 1.170 841 D HN 0.512 nan 8.370 nan 0.000 0.474 842 c N 5.364 124.039 118.600 0.125 0.000 2.663 842 c HA 0.062 4.632 4.570 -0.000 0.000 0.379 842 c C 0.888 175.073 174.090 0.159 0.000 1.255 842 c CA -0.602 55.800 56.329 0.123 0.000 1.503 842 c CB -1.853 40.698 42.510 0.068 0.000 2.187 842 c HN 0.518 nan 8.230 nan 0.000 0.580 843 H N -0.104 119.029 119.070 0.105 0.000 2.676 843 H HA 0.384 4.940 4.556 -0.000 0.000 0.352 843 H C -0.047 175.320 175.328 0.066 0.000 1.193 843 H CA -1.027 55.072 56.048 0.085 0.000 1.243 843 H CB 0.996 30.824 29.762 0.110 0.000 1.751 843 H HN 0.330 nan 8.280 nan 0.000 0.567 844 S N 0.358 116.130 115.700 0.119 0.000 4.120 844 S HA 0.455 4.925 4.470 -0.000 0.000 0.215 844 S C -0.378 174.240 174.600 0.031 0.000 1.347 844 S CA -0.251 57.972 58.200 0.039 0.000 0.889 844 S CB -2.029 61.203 63.200 0.054 0.000 1.585 844 S HN 0.811 nan 8.310 nan 0.000 0.447 845 A N 2.116 124.892 122.820 -0.073 0.000 2.413 845 A HA 0.628 4.948 4.320 -0.000 0.000 0.307 845 A C 1.158 178.674 177.584 -0.113 0.000 1.087 845 A CA -0.273 51.738 52.037 -0.043 0.000 0.750 845 A CB 0.814 19.822 19.000 0.014 0.000 1.296 845 A HN 0.629 nan 8.150 nan 0.000 0.423 846 T N -0.806 113.702 114.554 -0.076 0.000 2.915 846 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 846 T C 0.997 175.498 174.700 -0.331 0.000 1.071 846 T CA 1.412 63.420 62.100 -0.153 0.000 1.132 846 T CB -0.544 68.294 68.868 -0.049 0.000 0.878 846 T HN 0.766 nan 8.240 nan 0.000 0.479 847 N N 1.088 119.665 118.700 -0.204 0.000 2.551 847 N HA -0.046 4.694 4.740 -0.000 0.000 0.199 847 N C 0.994 176.309 175.510 -0.325 0.000 1.277 847 N CA 0.266 53.137 53.050 -0.299 0.000 0.870 847 N CB -0.102 38.408 38.487 0.038 0.000 1.028 847 N HN 0.607 nan 8.380 nan 0.000 0.452 848 Q N -0.978 118.603 119.800 -0.366 0.000 1.988 848 Q HA 0.156 4.496 4.340 -0.000 0.000 0.202 848 Q C -0.685 175.180 176.000 -0.226 0.000 0.760 848 Q CA -0.223 55.473 55.803 -0.177 0.000 0.940 848 Q CB 0.734 29.391 28.738 -0.136 0.000 1.214 848 Q HN 0.204 nan 8.270 nan 0.000 0.432 849 Q N 0.259 119.782 119.800 -0.462 0.000 2.421 849 Q HA 0.151 4.491 4.340 -0.000 0.000 0.242 849 Q C -1.397 174.306 176.000 -0.496 0.000 1.024 849 Q CA 0.255 55.862 55.803 -0.326 0.000 0.891 849 Q CB 0.218 28.808 28.738 -0.246 0.000 1.222 849 Q HN 0.125 nan 8.270 nan 0.000 0.483 850 W N 1.411 122.635 121.300 -0.127 0.000 2.478 850 W HA 0.357 5.017 4.660 -0.000 0.000 0.318 850 W C 0.191 176.676 176.519 -0.056 0.000 1.062 850 W CA -0.512 56.763 57.345 -0.118 0.000 1.210 850 W CB 1.441 30.811 29.460 -0.151 0.000 1.325 850 W HN 0.150 nan 8.180 nan 0.000 0.496 851 T N 3.086 117.740 114.554 0.167 0.000 2.779 851 T HA 0.158 4.508 4.350 -0.000 0.000 0.280 851 T C -1.446 173.374 174.700 0.200 0.000 0.987 851 T CA -0.464 61.719 62.100 0.138 0.000 0.966 851 T CB 0.378 69.283 68.868 0.061 0.000 0.933 851 T HN 0.162 nan 8.240 nan 0.000 0.442 852 Y N 4.516 124.851 120.300 0.058 0.000 2.477 852 Y HA 0.363 4.913 4.550 -0.000 0.000 0.349 852 Y C 1.032 176.963 175.900 0.052 0.000 0.977 852 Y CA -0.994 57.139 58.100 0.054 0.000 1.214 852 Y CB 0.019 38.499 38.460 0.033 0.000 1.124 852 Y HN 0.712 nan 8.280 nan 0.000 0.521 853 T N 0.739 115.152 114.554 -0.234 0.000 2.849 853 T HA 0.101 4.451 4.350 -0.000 0.000 0.284 853 T C 0.869 175.378 174.700 -0.317 0.000 1.004 853 T CA -0.605 61.379 62.100 -0.194 0.000 1.021 853 T CB 0.885 69.685 68.868 -0.113 0.000 1.013 853 T HN 0.576 nan 8.240 nan 0.000 0.527 854 D N 0.839 121.148 120.400 -0.152 0.000 2.309 854 D HA 0.006 4.646 4.640 -0.000 0.000 0.212 854 D C 1.999 178.225 176.300 -0.124 0.000 0.968 854 D CA 1.133 55.066 54.000 -0.113 0.000 0.882 854 D CB -0.361 40.418 40.800 -0.034 0.000 0.918 854 D HN 0.761 nan 8.370 nan 0.000 0.503 855 A N -0.366 122.370 122.820 -0.140 0.000 2.208 855 A HA 0.386 4.705 4.320 -0.000 0.000 0.209 855 A C 1.765 179.253 177.584 -0.160 0.000 1.161 855 A CA 1.076 53.047 52.037 -0.110 0.000 0.782 855 A CB 0.070 19.023 19.000 -0.079 0.000 0.816 855 A HN 0.235 nan 8.150 nan 0.000 0.477 856 G N -0.615 107.995 108.800 -0.317 0.000 2.144 856 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 856 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 856 G C -0.205 174.619 174.900 -0.128 0.000 0.988 856 G CA 0.173 45.072 45.100 -0.334 0.000 0.659 856 G HN 0.609 nan 8.290 nan 0.000 0.522 857 E N -0.544 119.583 120.200 -0.123 0.000 2.283 857 E HA 0.682 5.032 4.350 -0.000 0.000 0.267 857 E C 0.112 176.821 176.600 0.181 0.000 1.045 857 E CA -0.637 55.838 56.400 0.125 0.000 0.884 857 E CB 1.394 31.138 29.700 0.073 0.000 1.106 857 E HN 0.190 nan 8.360 nan 0.000 0.408 858 L N 2.671 124.062 121.223 0.280 0.000 2.356 858 L HA 0.356 4.696 4.340 -0.000 0.000 0.264 858 L C -0.209 176.880 176.870 0.365 0.000 1.029 858 L CA -0.357 54.629 54.840 0.244 0.000 0.897 858 L CB 0.464 42.459 42.059 -0.107 0.000 1.256 858 L HN 0.291 nan 8.230 nan 0.000 0.444 859 R N 1.727 122.380 120.500 0.255 0.000 2.404 859 R HA 0.628 4.968 4.340 -0.000 0.000 0.291 859 R C -0.804 175.451 176.300 -0.075 0.000 1.025 859 R CA -0.544 55.637 56.100 0.136 0.000 0.991 859 R CB 2.696 33.036 30.300 0.066 0.000 1.053 859 R HN 0.230 nan 8.270 nan 0.000 0.479 860 V N 4.124 123.848 119.914 -0.317 0.000 2.760 860 V HA 0.252 4.372 4.120 -0.000 0.000 0.309 860 V C -1.063 174.724 176.094 -0.512 0.000 1.077 860 V CA -0.315 61.488 62.300 -0.829 0.000 0.910 860 V CB 1.143 31.903 31.823 -1.772 0.000 1.008 860 V HN 0.935 nan 8.190 nan 0.000 0.424 861 Y N 4.051 124.197 120.300 -0.258 0.000 4.936 861 Y HA -0.200 4.350 4.550 0.000 0.000 0.266 861 Y C 1.674 177.515 175.900 -0.098 0.000 0.909 861 Y CA 1.408 59.413 58.100 -0.157 0.000 1.828 861 Y CB -1.923 36.458 38.460 -0.133 0.000 1.283 861 Y HN 1.683 nan 8.280 nan 0.000 0.511 862 G N -0.549 108.258 108.800 0.011 0.000 2.317 862 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.227 862 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.227 862 G C 0.438 175.360 174.900 0.036 0.000 1.042 862 G CA 0.712 45.822 45.100 0.018 0.000 0.623 862 G HN 0.530 nan 8.290 nan 0.000 0.509 863 D N -0.144 120.293 120.400 0.063 0.000 2.651 863 D HA 0.266 4.906 4.640 -0.000 0.000 0.280 863 D C 0.116 176.469 176.300 0.088 0.000 1.496 863 D CA -0.065 53.974 54.000 0.064 0.000 0.792 863 D CB 0.172 40.999 40.800 0.045 0.000 1.144 863 D HN 0.188 nan 8.370 nan 0.000 0.470 864 K N 0.155 120.625 120.400 0.116 0.000 2.207 864 K HA 0.537 4.857 4.320 -0.000 0.000 0.255 864 K C -0.813 175.894 176.600 0.178 0.000 0.941 864 K CA -0.535 55.847 56.287 0.157 0.000 0.825 864 K CB 1.781 34.427 32.500 0.243 0.000 1.119 864 K HN 0.010 nan 8.250 nan 0.000 0.430 865 c N 2.259 121.008 118.600 0.248 0.000 2.456 865 c HA 0.368 4.938 4.570 -0.000 0.000 0.325 865 c C -0.111 174.211 174.090 0.386 0.000 1.217 865 c CA -0.975 55.536 56.329 0.304 0.000 1.687 865 c CB 0.954 43.628 42.510 0.273 0.000 2.270 865 c HN 0.736 nan 8.230 nan 0.000 0.499 866 L N 4.205 125.678 121.223 0.417 0.000 2.534 866 L HA 0.241 4.581 4.340 -0.000 0.000 0.271 866 L C 0.112 177.297 176.870 0.526 0.000 1.178 866 L CA 1.365 56.401 54.840 0.327 0.000 0.907 866 L CB -0.125 41.845 42.059 -0.148 0.000 1.164 866 L HN 0.660 nan 8.230 nan 0.000 0.482 867 D N 4.029 124.689 120.400 0.434 0.000 2.575 867 D HA 0.609 5.249 4.640 -0.000 0.000 0.236 867 D C -1.490 174.988 176.300 0.297 0.000 1.075 867 D CA -0.502 53.716 54.000 0.363 0.000 0.860 867 D CB 2.241 43.239 40.800 0.330 0.000 1.475 867 D HN 0.641 nan 8.370 nan 0.000 0.474 868 A N 1.941 124.861 122.820 0.168 0.000 2.291 868 A HA 0.610 4.930 4.320 -0.000 0.000 0.311 868 A C 0.043 177.648 177.584 0.036 0.000 1.224 868 A CA -0.511 51.589 52.037 0.105 0.000 0.821 868 A CB 1.121 20.126 19.000 0.008 0.000 1.172 868 A HN 0.495 nan 8.150 nan 0.000 0.494 869 A N 2.431 125.276 122.820 0.041 0.000 3.117 869 A HA 0.601 4.921 4.320 -0.000 0.000 0.255 869 A C 0.865 178.453 177.584 0.007 0.000 1.583 869 A CA 0.537 52.576 52.037 0.005 0.000 1.234 869 A CB -1.029 17.976 19.000 0.008 0.000 1.076 869 A HN 2.377 nan 8.150 nan 0.000 0.653 870 G N -1.374 107.427 108.800 0.000 0.000 2.356 870 G HA2 0.336 4.296 3.960 -0.000 0.000 0.300 870 G HA3 0.336 4.296 3.960 -0.000 0.000 0.300 870 G C 0.172 175.064 174.900 -0.014 0.000 1.331 870 G CA 0.393 45.491 45.100 -0.003 0.000 0.905 870 G HN 0.835 nan 8.290 nan 0.000 0.587 871 T N -2.504 112.039 114.554 -0.019 0.000 2.955 871 T HA 0.514 4.864 4.350 -0.000 0.000 0.251 871 T C 1.375 176.056 174.700 -0.031 0.000 1.002 871 T CA 1.374 63.454 62.100 -0.033 0.000 0.970 871 T CB 0.442 69.285 68.868 -0.042 0.000 1.091 871 T HN 1.661 nan 8.240 nan 0.000 0.495 872 G N 1.614 110.401 108.800 -0.021 0.000 2.616 872 G HA2 0.393 4.353 3.960 -0.000 0.000 0.268 872 G HA3 0.393 4.353 3.960 -0.000 0.000 0.268 872 G C -0.254 174.631 174.900 -0.024 0.000 1.213 872 G CA -0.721 44.360 45.100 -0.032 0.000 0.926 872 G HN 0.317 nan 8.290 nan 0.000 0.523 873 N N -0.248 118.413 118.700 -0.066 0.000 2.454 873 N HA 0.239 4.979 4.740 -0.000 0.000 0.254 873 N C 1.342 176.920 175.510 0.114 0.000 1.228 873 N CA 1.430 54.453 53.050 -0.045 0.000 0.900 873 N CB 1.189 39.515 38.487 -0.268 0.000 1.089 873 N HN 1.014 nan 8.380 nan 0.000 0.449 874 G N 0.843 109.778 108.800 0.225 0.000 2.253 874 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.251 874 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.251 874 G C 0.253 175.225 174.900 0.119 0.000 0.998 874 G CA 0.374 45.581 45.100 0.177 0.000 0.621 874 G HN 0.612 nan 8.290 nan 0.000 0.524 875 T N 2.671 117.285 114.554 0.099 0.000 2.849 875 T HA 0.359 4.709 4.350 -0.000 0.000 0.289 875 T C 0.866 175.625 174.700 0.097 0.000 1.010 875 T CA 1.075 63.224 62.100 0.081 0.000 1.161 875 T CB 0.419 69.326 68.868 0.064 0.000 0.989 875 T HN 0.831 nan 8.240 nan 0.000 0.523 876 K N 2.258 122.710 120.400 0.087 0.000 2.368 876 K HA 0.414 4.734 4.320 -0.000 0.000 0.282 876 K C -0.681 175.983 176.600 0.107 0.000 1.035 876 K CA -0.808 55.534 56.287 0.091 0.000 0.973 876 K CB 0.611 33.160 32.500 0.080 0.000 0.957 876 K HN 0.206 nan 8.250 nan 0.000 0.474 877 V N 4.473 124.451 119.914 0.107 0.000 2.432 877 V HA 0.106 4.226 4.120 -0.000 0.000 0.275 877 V C 0.129 176.286 176.094 0.106 0.000 1.043 877 V CA -0.238 62.135 62.300 0.121 0.000 0.925 877 V CB 0.440 32.298 31.823 0.058 0.000 0.985 877 V HN 1.009 nan 8.190 nan 0.000 0.466 878 Q N 5.414 125.307 119.800 0.155 0.000 2.991 878 Q HA 0.778 5.118 4.340 -0.000 0.000 0.322 878 Q C -0.762 175.386 176.000 0.246 0.000 0.978 878 Q CA -1.079 54.831 55.803 0.180 0.000 0.787 878 Q CB 2.538 31.384 28.738 0.179 0.000 1.492 878 Q HN 0.655 nan 8.270 nan 0.000 0.498 879 I N -2.182 118.556 120.570 0.281 0.000 2.562 879 I HA 0.779 4.949 4.170 -0.000 0.000 0.301 879 I C -1.458 174.881 176.117 0.369 0.000 1.003 879 I CA -1.060 60.438 61.300 0.332 0.000 1.127 879 I CB 1.710 39.901 38.000 0.318 0.000 1.304 879 I HN 0.741 nan 8.210 nan 0.000 0.446 880 Y N 2.358 122.788 120.300 0.217 0.000 2.609 880 Y HA 0.421 4.971 4.550 -0.000 0.000 0.336 880 Y C -0.506 175.523 175.900 0.215 0.000 1.129 880 Y CA -0.747 57.473 58.100 0.200 0.000 1.040 880 Y CB 2.166 40.761 38.460 0.225 0.000 1.310 880 Y HN 0.756 nan 8.280 nan 0.000 0.460 881 S N 2.241 117.722 115.700 -0.364 0.000 2.575 881 S HA 0.036 4.506 4.470 -0.000 0.000 0.295 881 S C -0.435 174.304 174.600 0.231 0.000 1.267 881 S CA -0.126 58.002 58.200 -0.120 0.000 1.074 881 S CB -0.457 62.569 63.200 -0.290 0.000 0.829 881 S HN 0.622 nan 8.310 nan 0.000 0.497 882 c N 5.898 124.627 118.600 0.216 0.000 2.638 882 c HA 0.125 4.695 4.570 -0.000 0.000 0.410 882 c C 1.495 175.779 174.090 0.323 0.000 1.404 882 c CA -0.420 56.054 56.329 0.243 0.000 1.651 882 c CB -1.268 41.327 42.510 0.142 0.000 2.495 882 c HN 1.074 nan 8.230 nan 0.000 0.606 883 W N 1.522 122.893 121.300 0.118 0.000 2.079 883 W HA 0.381 5.041 4.660 0.000 0.000 0.285 883 W C 0.710 177.271 176.519 0.070 0.000 0.891 883 W CA 0.162 57.563 57.345 0.092 0.000 1.308 883 W CB -0.803 28.730 29.460 0.121 0.000 1.047 883 W HN 0.893 nan 8.180 nan 0.000 0.522 884 G N 1.313 109.863 108.800 -0.416 0.000 2.176 884 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.232 884 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.232 884 G C 0.690 175.121 174.900 -0.781 0.000 0.986 884 G CA -0.108 44.726 45.100 -0.443 0.000 0.643 884 G HN 0.663 nan 8.290 nan 0.000 0.522 885 G N -0.108 107.685 108.800 -1.679 0.000 2.559 885 G HA2 0.386 4.346 3.960 -0.000 0.000 0.235 885 G HA3 0.386 4.346 3.960 -0.000 0.000 0.235 885 G C 0.639 175.154 174.900 -0.641 0.000 1.266 885 G CA 0.478 44.724 45.100 -1.423 0.000 0.847 885 G HN 0.100 nan 8.290 nan 0.000 0.583 886 D N 0.324 120.486 120.400 -0.397 0.000 2.309 886 D HA -0.128 4.511 4.640 -0.000 0.000 0.212 886 D C 2.009 178.094 176.300 -0.359 0.000 0.968 886 D CA 0.806 54.620 54.000 -0.310 0.000 0.882 886 D CB 0.151 40.826 40.800 -0.207 0.000 0.918 886 D HN 0.611 nan 8.370 nan 0.000 0.503 887 N N 0.227 118.739 118.700 -0.313 0.000 2.449 887 N HA -0.096 4.644 4.740 -0.000 0.000 0.191 887 N C 0.833 176.134 175.510 -0.349 0.000 1.161 887 N CA 0.254 53.122 53.050 -0.304 0.000 0.863 887 N CB 0.110 38.523 38.487 -0.124 0.000 0.980 887 N HN 0.271 nan 8.380 nan 0.000 0.458 888 Q N -0.505 119.073 119.800 -0.371 0.000 2.164 888 Q HA 0.209 4.549 4.340 -0.000 0.000 0.226 888 Q C -0.448 175.393 176.000 -0.264 0.000 0.813 888 Q CA -0.186 55.509 55.803 -0.180 0.000 0.978 888 Q CB 0.977 29.644 28.738 -0.117 0.000 1.149 888 Q HN 0.153 nan 8.270 nan 0.000 0.489 889 K N 0.473 120.551 120.400 -0.537 0.000 2.138 889 K HA 0.383 4.703 4.320 -0.000 0.000 0.263 889 K C -0.963 175.253 176.600 -0.641 0.000 0.965 889 K CA -0.027 56.033 56.287 -0.378 0.000 0.868 889 K CB 1.201 33.541 32.500 -0.267 0.000 1.083 889 K HN -0.065 nan 8.250 nan 0.000 0.443 890 W N 0.929 122.253 121.300 0.040 0.000 3.033 890 W HA 0.459 5.119 4.660 -0.000 0.000 0.336 890 W C -0.044 176.574 176.519 0.165 0.000 1.173 890 W CA -0.812 56.579 57.345 0.077 0.000 1.185 890 W CB 1.207 30.708 29.460 0.068 0.000 1.425 890 W HN 0.205 nan 8.180 nan 0.000 0.536 891 R N 2.008 122.685 120.500 0.294 0.000 2.437 891 R HA 0.546 4.886 4.340 -0.000 0.000 0.310 891 R C -0.947 175.406 176.300 0.088 0.000 0.955 891 R CA -1.016 55.197 56.100 0.190 0.000 0.851 891 R CB 1.491 31.847 30.300 0.094 0.000 1.161 891 R HN 0.423 nan 8.270 nan 0.000 0.446 892 L N 3.987 125.193 121.223 -0.030 0.000 2.315 892 L HA 0.247 4.587 4.340 -0.000 0.000 0.278 892 L C 0.062 176.903 176.870 -0.047 0.000 1.088 892 L CA -0.650 54.113 54.840 -0.128 0.000 0.899 892 L CB 0.017 41.859 42.059 -0.362 0.000 1.277 892 L HN 0.426 nan 8.230 nan 0.000 0.431 893 N N 0.778 119.477 118.700 -0.001 0.000 2.415 893 N HA -0.025 4.715 4.740 -0.000 0.000 0.248 893 N C 1.293 176.802 175.510 -0.001 0.000 1.271 893 N CA 0.203 53.260 53.050 0.011 0.000 0.913 893 N CB 1.285 39.789 38.487 0.028 0.000 1.129 893 N HN 0.542 nan 8.380 nan 0.000 0.444 894 S N -0.188 115.511 115.700 -0.002 0.000 2.442 894 S HA -0.180 4.290 4.470 -0.000 0.000 0.236 894 S C 0.814 175.410 174.600 -0.006 0.000 1.007 894 S CA 1.037 59.232 58.200 -0.008 0.000 0.965 894 S CB -0.204 62.990 63.200 -0.010 0.000 0.773 894 S HN 0.706 nan 8.310 nan 0.000 0.504 895 D N 0.706 121.106 120.400 0.001 0.000 2.323 895 D HA 0.260 4.900 4.640 -0.000 0.000 0.239 895 D C 1.313 177.613 176.300 0.000 0.000 1.129 895 D CA 0.422 54.421 54.000 -0.002 0.000 0.865 895 D CB -0.793 40.008 40.800 0.001 0.000 0.913 895 D HN 0.534 nan 8.370 nan 0.000 0.517 896 G N 0.061 108.866 108.800 0.009 0.000 2.184 896 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 896 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 896 G C 0.359 175.317 174.900 0.096 0.000 0.975 896 G CA 0.514 45.631 45.100 0.027 0.000 0.642 896 G HN 0.868 nan 8.290 nan 0.000 0.536 897 S N -0.444 115.311 115.700 0.092 0.000 2.616 897 S HA 0.782 5.252 4.470 -0.000 0.000 0.277 897 S C -0.044 174.639 174.600 0.139 0.000 1.234 897 S CA -0.815 57.484 58.200 0.164 0.000 1.028 897 S CB 2.007 65.273 63.200 0.110 0.000 0.988 897 S HN 0.611 nan 8.310 nan 0.000 0.522 898 I N 2.624 123.292 120.570 0.163 0.000 2.390 898 I HA 0.381 4.551 4.170 -0.000 0.000 0.283 898 I C -0.531 175.690 176.117 0.174 0.000 1.016 898 I CA -0.911 60.426 61.300 0.062 0.000 1.151 898 I CB 1.640 39.525 38.000 -0.191 0.000 1.293 898 I HN 0.521 nan 8.210 nan 0.000 0.458 899 V N 5.930 125.959 119.914 0.190 0.000 2.532 899 V HA 0.712 4.832 4.120 -0.000 0.000 0.295 899 V C 0.537 176.743 176.094 0.187 0.000 1.041 899 V CA -0.212 62.198 62.300 0.184 0.000 0.926 899 V CB 1.739 33.611 31.823 0.082 0.000 0.992 899 V HN 0.786 nan 8.190 nan 0.000 0.457 900 G N 4.648 113.490 108.800 0.070 0.000 2.364 900 G HA2 0.382 4.342 3.960 -0.000 0.000 0.267 900 G HA3 0.382 4.342 3.960 -0.000 0.000 0.267 900 G C 0.790 175.528 174.900 -0.270 0.000 1.233 900 G CA 0.138 45.035 45.100 -0.339 0.000 0.885 900 G HN 0.848 nan 8.290 nan 0.000 0.490 901 V N 2.193 121.910 119.914 -0.328 0.000 2.231 901 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 901 V C 2.872 178.846 176.094 -0.200 0.000 1.054 901 V CA 2.506 64.671 62.300 -0.224 0.000 1.015 901 V CB -0.711 30.977 31.823 -0.225 0.000 0.638 901 V HN 0.870 nan 8.190 nan 0.000 0.444 902 Q N 0.120 119.774 119.800 -0.244 0.000 2.046 902 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 902 Q C 2.463 178.381 176.000 -0.137 0.000 0.975 902 Q CA 2.374 58.073 55.803 -0.174 0.000 0.836 902 Q CB -0.141 28.489 28.738 -0.181 0.000 0.896 902 Q HN 0.792 nan 8.270 nan 0.000 0.428 903 S N -1.488 114.115 115.700 -0.160 0.000 2.371 903 S HA 0.052 4.522 4.470 -0.000 0.000 0.224 903 S C 1.574 176.124 174.600 -0.084 0.000 1.029 903 S CA 1.057 59.193 58.200 -0.108 0.000 0.978 903 S CB -0.171 62.970 63.200 -0.098 0.000 0.833 903 S HN 0.724 nan 8.310 nan 0.000 0.466 904 G N 0.371 109.117 108.800 -0.090 0.000 2.157 904 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.248 904 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.248 904 G C -0.200 174.681 174.900 -0.032 0.000 0.979 904 G CA 0.359 45.422 45.100 -0.062 0.000 0.650 904 G HN 0.510 nan 8.290 nan 0.000 0.529 905 L N 0.157 121.369 121.223 -0.018 0.000 2.375 905 L HA 0.732 5.072 4.340 -0.000 0.000 0.268 905 L C 0.977 177.909 176.870 0.102 0.000 1.058 905 L CA -0.744 54.112 54.840 0.026 0.000 0.803 905 L CB 1.448 43.517 42.059 0.018 0.000 1.212 905 L HN 0.200 nan 8.230 nan 0.000 0.451 906 c N 1.277 119.960 118.600 0.138 0.000 2.364 906 c HA 0.473 5.043 4.570 -0.000 0.000 0.356 906 c C 0.356 174.586 174.090 0.234 0.000 1.201 906 c CA -1.088 55.357 56.329 0.193 0.000 2.227 906 c CB 0.665 43.283 42.510 0.179 0.000 2.387 906 c HN 0.527 nan 8.230 nan 0.000 0.546 907 L N 3.357 124.715 121.223 0.225 0.000 2.499 907 L HA 0.198 4.538 4.340 -0.000 0.000 0.273 907 L C 0.218 177.298 176.870 0.350 0.000 1.195 907 L CA 1.024 55.955 54.840 0.152 0.000 0.882 907 L CB 0.060 41.975 42.059 -0.239 0.000 1.133 907 L HN 0.682 nan 8.230 nan 0.000 0.483 908 D N 2.800 123.373 120.400 0.289 0.000 2.964 908 D HA 0.376 5.016 4.640 -0.000 0.000 0.234 908 D C -0.983 175.442 176.300 0.208 0.000 1.223 908 D CA -0.492 53.666 54.000 0.265 0.000 0.889 908 D CB 2.254 43.175 40.800 0.202 0.000 1.609 908 D HN 0.505 nan 8.370 nan 0.000 0.523 909 A N 3.488 126.409 122.820 0.168 0.000 2.396 909 A HA 0.405 4.725 4.320 -0.000 0.000 0.279 909 A C 0.563 178.166 177.584 0.031 0.000 1.165 909 A CA -0.442 51.661 52.037 0.111 0.000 0.824 909 A CB 0.210 19.242 19.000 0.052 0.000 1.100 909 A HN 0.437 nan 8.150 nan 0.000 0.516 910 V N 2.700 122.635 119.914 0.034 0.000 2.790 910 V HA 0.135 4.255 4.120 -0.000 0.000 0.304 910 V C 1.691 177.763 176.094 -0.037 0.000 1.142 910 V CA 1.437 63.733 62.300 -0.006 0.000 1.282 910 V CB -0.385 31.448 31.823 0.016 0.000 0.877 910 V HN 1.839 nan 8.190 nan 0.000 0.504 911 G N 4.071 112.823 108.800 -0.080 0.000 2.424 911 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.294 911 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.294 911 G C 1.136 175.996 174.900 -0.068 0.000 0.939 911 G CA 0.661 45.712 45.100 -0.082 0.000 1.143 911 G HN 2.504 nan 8.290 nan 0.000 0.507 912 G N -1.393 107.359 108.800 -0.079 0.000 2.269 912 G HA2 0.112 4.072 3.960 -0.000 0.000 0.277 912 G HA3 0.112 4.072 3.960 -0.000 0.000 0.277 912 G C 1.301 176.168 174.900 -0.054 0.000 1.008 912 G CA 0.948 46.005 45.100 -0.072 0.000 0.774 912 G HN 2.119 nan 8.290 nan 0.000 0.511 913 G N -1.323 107.456 108.800 -0.035 0.000 2.562 913 G HA2 0.489 4.449 3.960 -0.000 0.000 0.233 913 G HA3 0.489 4.449 3.960 -0.000 0.000 0.233 913 G C 1.043 175.929 174.900 -0.023 0.000 1.266 913 G CA 1.099 46.189 45.100 -0.016 0.000 0.852 913 G HN 1.430 nan 8.290 nan 0.000 0.581 914 T N -2.321 112.222 114.554 -0.018 0.000 3.073 914 T HA 0.536 4.886 4.350 -0.000 0.000 0.264 914 T C 0.919 175.612 174.700 -0.013 0.000 0.893 914 T CA 0.702 62.785 62.100 -0.028 0.000 0.863 914 T CB 0.025 68.864 68.868 -0.048 0.000 1.247 914 T HN 1.072 nan 8.240 nan 0.000 0.546 915 A N 2.217 125.036 122.820 -0.000 0.000 2.304 915 A HA 0.581 4.901 4.320 -0.000 0.000 0.271 915 A C 0.277 177.883 177.584 0.038 0.000 1.091 915 A CA -0.649 51.391 52.037 0.004 0.000 0.812 915 A CB 0.038 19.043 19.000 0.008 0.000 1.056 915 A HN 0.417 nan 8.150 nan 0.000 0.489 916 N N 0.092 118.811 118.700 0.031 0.000 2.293 916 N HA 0.184 4.924 4.740 -0.000 0.000 0.253 916 N C 1.177 176.805 175.510 0.197 0.000 1.248 916 N CA 1.884 55.012 53.050 0.131 0.000 0.845 916 N CB 0.631 39.166 38.487 0.080 0.000 1.073 916 N HN 1.318 nan 8.380 nan 0.000 0.464 917 G N 0.374 109.324 108.800 0.250 0.000 2.195 917 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 917 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 917 G C 0.241 175.211 174.900 0.117 0.000 0.984 917 G CA 0.433 45.633 45.100 0.167 0.000 0.633 917 G HN 0.838 nan 8.290 nan 0.000 0.525 918 T N 0.744 115.365 114.554 0.111 0.000 2.853 918 T HA 0.559 4.909 4.350 -0.000 0.000 0.298 918 T C 0.812 175.569 174.700 0.095 0.000 0.978 918 T CA -0.372 61.780 62.100 0.085 0.000 1.152 918 T CB 1.317 70.228 68.868 0.071 0.000 0.914 918 T HN 0.523 nan 8.240 nan 0.000 0.539 919 L N 3.158 124.428 121.223 0.079 0.000 2.436 919 L HA 0.363 4.703 4.340 -0.000 0.000 0.265 919 L C 0.550 177.470 176.870 0.083 0.000 1.168 919 L CA -1.057 53.830 54.840 0.078 0.000 0.815 919 L CB 0.304 42.403 42.059 0.068 0.000 1.109 919 L HN 0.514 nan 8.230 nan 0.000 0.462 920 I N 2.051 122.664 120.570 0.072 0.000 2.392 920 I HA 0.323 4.493 4.170 -0.000 0.000 0.295 920 I C 0.090 176.249 176.117 0.071 0.000 0.985 920 I CA -0.194 61.146 61.300 0.067 0.000 1.221 920 I CB 1.403 39.390 38.000 -0.022 0.000 1.366 920 I HN 0.756 nan 8.210 nan 0.000 0.467 921 Q N 5.644 125.505 119.800 0.101 0.000 2.882 921 Q HA 0.732 5.072 4.340 -0.000 0.000 0.315 921 Q C -1.756 174.342 176.000 0.164 0.000 1.004 921 Q CA -1.031 54.847 55.803 0.124 0.000 0.777 921 Q CB 2.344 31.159 28.738 0.128 0.000 1.506 921 Q HN 0.450 nan 8.270 nan 0.000 0.489 922 L N 1.433 122.764 121.223 0.179 0.000 2.282 922 L HA 0.617 4.957 4.340 -0.000 0.000 0.288 922 L C -1.381 175.628 176.870 0.232 0.000 1.033 922 L CA -0.759 54.195 54.840 0.190 0.000 0.807 922 L CB 0.944 43.085 42.059 0.136 0.000 1.209 922 L HN 0.622 nan 8.230 nan 0.000 0.423 923 Y N 0.792 121.139 120.300 0.079 0.000 2.571 923 Y HA 0.265 4.815 4.550 -0.000 0.000 0.341 923 Y C 0.104 176.036 175.900 0.053 0.000 1.076 923 Y CA -0.760 57.375 58.100 0.058 0.000 1.029 923 Y CB 2.091 40.584 38.460 0.055 0.000 1.308 923 Y HN 0.514 nan 8.280 nan 0.000 0.461 924 S N 2.367 117.904 115.700 -0.271 0.000 2.626 924 S HA -0.010 4.460 4.470 -0.000 0.000 0.303 924 S C -0.206 174.457 174.600 0.105 0.000 1.256 924 S CA -0.155 57.990 58.200 -0.093 0.000 1.069 924 S CB -0.529 62.566 63.200 -0.176 0.000 0.807 924 S HN 0.638 nan 8.310 nan 0.000 0.500 925 c N 3.424 122.068 118.600 0.074 0.000 2.665 925 c HA 0.290 4.860 4.570 -0.000 0.000 0.416 925 c C 1.633 175.773 174.090 0.083 0.000 1.305 925 c CA -0.026 56.357 56.329 0.090 0.000 1.903 925 c CB -0.380 42.167 42.510 0.061 0.000 2.704 925 c HN 1.025 nan 8.230 nan 0.000 0.629 926 S N -0.449 115.296 115.700 0.074 0.000 3.041 926 S HA 0.152 4.622 4.470 -0.000 0.000 0.244 926 S C 0.132 174.745 174.600 0.022 0.000 0.837 926 S CA -0.086 58.146 58.200 0.053 0.000 1.206 926 S CB -1.052 62.193 63.200 0.075 0.000 1.218 926 S HN 0.930 nan 8.310 nan 0.000 0.591 927 N N 0.815 119.524 118.700 0.015 0.000 2.717 927 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 927 N C 0.650 176.141 175.510 -0.033 0.000 1.099 927 N CA 0.592 53.636 53.050 -0.009 0.000 0.843 927 N CB -1.154 37.327 38.487 -0.009 0.000 1.155 927 N HN 0.785 nan 8.380 nan 0.000 0.580 928 G N 0.410 109.192 108.800 -0.030 0.000 2.441 928 G HA2 0.242 4.201 3.960 -0.000 0.000 0.243 928 G HA3 0.242 4.201 3.960 -0.000 0.000 0.243 928 G C 0.946 175.780 174.900 -0.111 0.000 1.281 928 G CA 0.220 45.285 45.100 -0.058 0.000 0.854 928 G HN 0.282 nan 8.290 nan 0.000 0.560 929 S N 0.581 116.203 115.700 -0.130 0.000 2.440 929 S HA -0.226 4.244 4.470 -0.000 0.000 0.240 929 S C 1.583 176.006 174.600 -0.295 0.000 1.014 929 S CA 1.360 59.445 58.200 -0.192 0.000 0.980 929 S CB -0.520 62.586 63.200 -0.156 0.000 0.775 929 S HN 0.867 nan 8.310 nan 0.000 0.499 930 N N 0.232 118.789 118.700 -0.238 0.000 2.362 930 N HA 0.079 4.819 4.740 -0.000 0.000 0.204 930 N C 0.945 176.291 175.510 -0.274 0.000 1.166 930 N CA -0.174 52.710 53.050 -0.276 0.000 0.831 930 N CB -0.037 38.363 38.487 -0.144 0.000 1.008 930 N HN 0.511 nan 8.380 nan 0.000 0.472 931 Q N -0.417 119.196 119.800 -0.311 0.000 2.036 931 Q HA 0.223 4.563 4.340 -0.000 0.000 0.208 931 Q C -0.673 175.190 176.000 -0.229 0.000 0.770 931 Q CA -0.306 55.435 55.803 -0.103 0.000 0.992 931 Q CB 0.908 29.680 28.738 0.057 0.000 1.209 931 Q HN 0.168 nan 8.270 nan 0.000 0.445 932 R N 0.077 120.240 120.500 -0.560 0.000 2.460 932 R HA 0.459 4.799 4.340 -0.000 0.000 0.303 932 R C -1.594 174.276 176.300 -0.717 0.000 0.968 932 R CA 0.163 56.027 56.100 -0.393 0.000 0.889 932 R CB 0.871 31.033 30.300 -0.229 0.000 1.123 932 R HN -0.044 nan 8.270 nan 0.000 0.455 933 W N 0.669 121.919 121.300 -0.082 0.000 2.915 933 W HA 0.521 5.181 4.660 -0.000 0.000 0.337 933 W C -0.536 175.930 176.519 -0.089 0.000 1.102 933 W CA -0.608 56.679 57.345 -0.097 0.000 1.224 933 W CB 1.776 31.152 29.460 -0.141 0.000 1.416 933 W HN 0.281 nan 8.180 nan 0.000 0.503 934 T N 3.093 117.719 114.554 0.121 0.000 2.912 934 T HA 0.766 5.116 4.350 -0.000 0.000 0.288 934 T C -0.592 174.141 174.700 0.056 0.000 1.030 934 T CA -1.061 61.071 62.100 0.054 0.000 1.020 934 T CB 1.406 70.283 68.868 0.015 0.000 1.056 934 T HN 0.472 nan 8.240 nan 0.000 0.480 935 R N 0.441 120.957 120.500 0.026 0.000 2.604 935 R HA 0.827 5.166 4.340 -0.000 0.000 0.281 935 R C -1.357 174.952 176.300 0.016 0.000 1.020 935 R CA -0.844 55.270 56.100 0.022 0.000 0.899 935 R CB 1.570 31.872 30.300 0.003 0.000 1.205 935 R HN 0.564 nan 8.270 nan 0.000 0.450 936 T N 0.000 114.567 114.554 0.022 0.000 3.816 936 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 936 T CA 0.000 62.111 62.100 0.018 0.000 1.349 936 T CB 0.000 68.877 68.868 0.015 0.000 0.612 936 T HN 0.000 nan 8.240 nan 0.000 0.658