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 1v6u_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 0.000 177.581 177.584 -0.005 0.000 1.274 501 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 501 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 502 E N 0.345 120.541 120.200 -0.007 0.000 2.412 502 E HA -0.080 4.270 4.350 -0.000 0.000 0.207 502 E C 0.933 177.524 176.600 -0.014 0.000 1.252 502 E CA 1.042 57.434 56.400 -0.014 0.000 1.004 502 E CB -0.511 29.181 29.700 -0.014 0.000 1.027 502 E HN 0.650 nan 8.360 nan 0.000 0.517 503 S N -0.736 114.961 115.700 -0.005 0.000 2.511 503 S HA 0.028 4.498 4.470 -0.000 0.000 0.214 503 S C 0.767 175.385 174.600 0.031 0.000 0.997 503 S CA 0.096 58.303 58.200 0.011 0.000 0.908 503 S CB 0.216 63.421 63.200 0.009 0.000 0.803 503 S HN 0.347 nan 8.310 nan 0.000 0.504 504 T N -1.112 113.444 114.554 0.003 0.000 2.906 504 T HA 0.644 4.994 4.350 -0.000 0.000 0.295 504 T C 0.873 175.525 174.700 -0.079 0.000 1.061 504 T CA -0.947 61.154 62.100 0.001 0.000 1.000 504 T CB 1.219 70.074 68.868 -0.022 0.000 1.103 504 T HN 0.001 nan 8.240 nan 0.000 0.486 505 L N 1.389 122.508 121.223 -0.173 0.000 1.990 505 L HA 0.018 4.358 4.340 -0.000 0.000 0.213 505 L C 3.002 179.826 176.870 -0.077 0.000 1.072 505 L CA 2.041 56.676 54.840 -0.342 0.000 0.755 505 L CB -1.132 40.511 42.059 -0.694 0.000 0.889 505 L HN 0.983 nan 8.230 nan 0.000 0.432 506 G N -0.547 108.276 108.800 0.038 0.000 2.446 506 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 506 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 506 G C 1.756 176.719 174.900 0.105 0.000 1.168 506 G CA 0.894 46.095 45.100 0.168 0.000 0.771 506 G HN 0.487 nan 8.290 nan 0.000 0.551 507 A N 0.991 123.836 122.820 0.041 0.000 1.930 507 A HA 0.334 4.654 4.320 -0.000 0.000 0.217 507 A C 2.783 180.382 177.584 0.025 0.000 1.175 507 A CA 2.154 54.208 52.037 0.029 0.000 0.627 507 A CB -0.673 18.331 19.000 0.006 0.000 0.815 507 A HN 0.766 nan 8.150 nan 0.000 0.443 508 A N -0.235 122.588 122.820 0.005 0.000 1.930 508 A HA 0.249 4.569 4.320 -0.000 0.000 0.217 508 A C 2.448 180.051 177.584 0.031 0.000 1.175 508 A CA 1.761 53.796 52.037 -0.004 0.000 0.627 508 A CB -0.858 18.111 19.000 -0.052 0.000 0.815 508 A HN 0.981 nan 8.150 nan 0.000 0.443 509 A N -0.072 122.794 122.820 0.077 0.000 1.930 509 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 509 A C 2.410 180.047 177.584 0.089 0.000 1.175 509 A CA 1.771 53.883 52.037 0.125 0.000 0.627 509 A CB -0.859 18.295 19.000 0.257 0.000 0.815 509 A HN 1.032 nan 8.150 nan 0.000 0.443 510 A N -0.571 122.303 122.820 0.089 0.000 2.070 510 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 510 A C 1.957 179.568 177.584 0.046 0.000 1.159 510 A CA 1.366 53.447 52.037 0.073 0.000 0.656 510 A CB -0.474 18.569 19.000 0.071 0.000 0.800 510 A HN 0.671 nan 8.150 nan 0.000 0.453 511 Q N -0.025 119.796 119.800 0.035 0.000 2.488 511 Q HA -0.050 4.290 4.340 -0.000 0.000 0.211 511 Q C 1.471 177.482 176.000 0.019 0.000 0.967 511 Q CA 1.166 56.983 55.803 0.022 0.000 0.926 511 Q CB -0.089 28.657 28.738 0.014 0.000 0.992 511 Q HN 0.781 nan 8.270 nan 0.000 0.506 512 S N -1.880 113.834 115.700 0.023 0.000 2.593 512 S HA 0.352 4.822 4.470 -0.000 0.000 0.236 512 S C 1.136 175.744 174.600 0.014 0.000 0.991 512 S CA 0.132 58.341 58.200 0.014 0.000 0.963 512 S CB 0.870 64.077 63.200 0.011 0.000 0.865 512 S HN 0.407 nan 8.310 nan 0.000 0.488 513 G N 1.424 110.239 108.800 0.025 0.000 2.148 513 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 513 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 513 G C 0.061 174.982 174.900 0.034 0.000 0.981 513 G CA 0.174 45.293 45.100 0.031 0.000 0.670 513 G HN 0.645 nan 8.290 nan 0.000 0.528 514 R N -1.059 119.457 120.500 0.026 0.000 2.875 514 R HA 0.723 5.063 4.340 -0.000 0.000 0.251 514 R C 0.025 176.366 176.300 0.069 0.000 1.123 514 R CA -0.754 55.333 56.100 -0.020 0.000 1.064 514 R CB 0.866 31.108 30.300 -0.097 0.000 1.205 514 R HN 0.453 nan 8.270 nan 0.000 0.503 515 Y N -1.317 119.032 120.300 0.082 0.000 2.567 515 Y HA 0.698 5.248 4.550 -0.000 0.000 0.333 515 Y C -1.134 174.860 175.900 0.158 0.000 1.106 515 Y CA -1.831 56.338 58.100 0.114 0.000 1.157 515 Y CB 1.019 39.523 38.460 0.073 0.000 1.277 515 Y HN 0.429 nan 8.280 nan 0.000 0.490 516 F N 1.538 121.742 119.950 0.423 0.000 2.553 516 F HA 0.759 5.286 4.527 -0.000 0.000 0.335 516 F C -0.026 176.067 175.800 0.488 0.000 1.148 516 F CA -0.837 57.395 58.000 0.388 0.000 0.963 516 F CB 1.412 40.584 39.000 0.287 0.000 1.217 516 F HN 0.944 nan 8.300 nan 0.000 0.441 517 G N 2.035 111.034 108.800 0.332 0.000 2.932 517 G HA2 0.637 4.597 3.960 -0.000 0.000 0.283 517 G HA3 0.637 4.597 3.960 -0.000 0.000 0.283 517 G C -1.238 173.480 174.900 -0.304 0.000 1.336 517 G CA -0.622 44.562 45.100 0.139 0.000 1.056 517 G HN 0.633 nan 8.290 nan 0.000 0.522 518 T N -2.176 112.074 114.554 -0.506 0.000 2.754 518 T HA 0.640 4.990 4.350 -0.000 0.000 0.296 518 T C -1.243 173.196 174.700 -0.434 0.000 1.205 518 T CA 0.172 61.857 62.100 -0.691 0.000 1.009 518 T CB 1.371 69.436 68.868 -1.337 0.000 1.368 518 T HN 1.287 nan 8.240 nan 0.000 0.509 519 A N 2.349 124.862 122.820 -0.511 0.000 2.288 519 A HA 0.727 5.047 4.320 -0.000 0.000 0.320 519 A C -0.634 176.684 177.584 -0.444 0.000 1.217 519 A CA -0.618 51.026 52.037 -0.655 0.000 0.840 519 A CB 0.223 18.368 19.000 -1.425 0.000 1.179 519 A HN 0.637 nan 8.150 nan 0.000 0.504 520 I N 1.922 122.304 120.570 -0.313 0.000 2.392 520 I HA 0.513 4.683 4.170 -0.000 0.000 0.295 520 I C 0.568 176.589 176.117 -0.160 0.000 0.985 520 I CA -0.324 60.866 61.300 -0.184 0.000 1.221 520 I CB 1.368 39.242 38.000 -0.210 0.000 1.366 520 I HN 0.704 nan 8.210 nan 0.000 0.467 521 A N 4.144 126.893 122.820 -0.118 0.000 2.271 521 A HA 0.458 4.778 4.320 -0.000 0.000 0.317 521 A C 1.019 178.489 177.584 -0.190 0.000 1.245 521 A CA -0.265 51.675 52.037 -0.162 0.000 0.857 521 A CB 0.727 19.607 19.000 -0.200 0.000 1.175 521 A HN 0.832 nan 8.150 nan 0.000 0.512 522 S N 2.586 118.213 115.700 -0.122 0.000 2.383 522 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 522 S C 1.735 176.253 174.600 -0.136 0.000 1.030 522 S CA 1.633 59.769 58.200 -0.107 0.000 1.002 522 S CB -0.627 62.558 63.200 -0.024 0.000 0.829 522 S HN 1.248 nan 8.310 nan 0.000 0.467 523 G N 1.103 109.820 108.800 -0.137 0.000 2.625 523 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.214 523 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.214 523 G C 1.318 176.087 174.900 -0.218 0.000 1.132 523 G CA 0.281 45.298 45.100 -0.139 0.000 0.782 523 G HN 0.608 nan 8.290 nan 0.000 0.538 524 K N -0.428 119.754 120.400 -0.363 0.000 2.358 524 K HA 0.338 4.658 4.320 -0.000 0.000 0.200 524 K C 1.765 178.086 176.600 -0.464 0.000 1.030 524 K CA -0.342 55.604 56.287 -0.569 0.000 1.097 524 K CB 0.330 32.131 32.500 -1.165 0.000 0.862 524 K HN 0.219 nan 8.250 nan 0.000 0.534 525 L N 0.310 121.360 121.223 -0.288 0.000 2.362 525 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 525 L C 1.947 178.783 176.870 -0.058 0.000 1.134 525 L CA 1.011 55.741 54.840 -0.182 0.000 0.807 525 L CB -0.271 41.644 42.059 -0.239 0.000 0.927 525 L HN 0.275 nan 8.230 nan 0.000 0.447 526 G N -1.567 107.193 108.800 -0.066 0.000 2.985 526 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.209 526 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.209 526 G C 0.248 175.141 174.900 -0.013 0.000 1.165 526 G CA -0.160 44.929 45.100 -0.018 0.000 0.776 526 G HN 0.151 nan 8.290 nan 0.000 0.541 527 D N 0.483 120.864 120.400 -0.030 0.000 2.428 527 D HA 0.291 4.931 4.640 -0.000 0.000 0.221 527 D C 1.336 177.675 176.300 0.064 0.000 1.123 527 D CA -0.245 53.753 54.000 -0.004 0.000 0.869 527 D CB 1.141 41.908 40.800 -0.055 0.000 1.032 527 D HN -0.059 nan 8.370 nan 0.000 0.506 528 S N 2.462 118.193 115.700 0.053 0.000 2.402 528 S HA -0.213 4.257 4.470 -0.000 0.000 0.233 528 S C 1.901 176.536 174.600 0.058 0.000 1.030 528 S CA 1.346 59.583 58.200 0.062 0.000 1.003 528 S CB 0.055 63.279 63.200 0.040 0.000 0.813 528 S HN 0.693 nan 8.310 nan 0.000 0.477 529 A N 0.125 122.976 122.820 0.051 0.000 1.930 529 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 529 A C 1.922 179.529 177.584 0.039 0.000 1.175 529 A CA 1.360 53.415 52.037 0.031 0.000 0.627 529 A CB -0.803 18.214 19.000 0.028 0.000 0.815 529 A HN 0.592 nan 8.150 nan 0.000 0.443 530 Y N 1.703 121.962 120.300 -0.069 0.000 2.133 530 Y HA -0.218 4.332 4.550 -0.000 0.000 0.287 530 Y C 2.935 178.786 175.900 -0.081 0.000 1.134 530 Y CA 2.659 60.701 58.100 -0.097 0.000 1.133 530 Y CB -0.597 37.795 38.460 -0.114 0.000 0.987 530 Y HN 0.432 nan 8.280 nan 0.000 0.502 531 T N -3.519 111.099 114.554 0.107 0.000 2.821 531 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 531 T C 1.809 176.580 174.700 0.119 0.000 1.046 531 T CA 1.702 63.883 62.100 0.134 0.000 1.139 531 T CB -1.092 67.949 68.868 0.287 0.000 0.871 531 T HN 0.343 nan 8.240 nan 0.000 0.454 532 T N 2.412 116.991 114.554 0.041 0.000 2.684 532 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 532 T C 1.904 176.553 174.700 -0.084 0.000 1.036 532 T CA 1.638 63.734 62.100 -0.006 0.000 1.148 532 T CB -0.477 68.375 68.868 -0.025 0.000 0.863 532 T HN 0.425 nan 8.240 nan 0.000 0.436 533 I N 1.229 121.688 120.570 -0.185 0.000 2.163 533 I HA -0.153 4.017 4.170 -0.000 0.000 0.240 533 I C 3.008 178.932 176.117 -0.321 0.000 1.081 533 I CA 1.180 62.258 61.300 -0.370 0.000 1.353 533 I CB -0.622 36.996 38.000 -0.636 0.000 1.054 533 I HN 0.189 nan 8.210 nan 0.000 0.407 534 A N -0.093 122.604 122.820 -0.204 0.000 1.908 534 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 534 A C 2.511 180.261 177.584 0.278 0.000 1.181 534 A CA 2.405 54.494 52.037 0.088 0.000 0.627 534 A CB -0.864 18.064 19.000 -0.122 0.000 0.818 534 A HN 0.406 nan 8.150 nan 0.000 0.445 535 S N -1.083 114.776 115.700 0.266 0.000 2.383 535 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 535 S C 2.213 176.792 174.600 -0.035 0.000 1.026 535 S CA 1.436 59.694 58.200 0.096 0.000 0.981 535 S CB -0.339 62.879 63.200 0.030 0.000 0.818 535 S HN 0.636 nan 8.310 nan 0.000 0.472 536 R N 0.267 120.720 120.500 -0.079 0.000 2.075 536 R HA 0.024 4.364 4.340 -0.000 0.000 0.226 536 R C 1.804 178.006 176.300 -0.163 0.000 1.114 536 R CA 1.408 57.441 56.100 -0.112 0.000 0.972 536 R CB -0.126 30.107 30.300 -0.112 0.000 0.869 536 R HN 0.351 nan 8.270 nan 0.000 0.437 537 E N -0.339 119.659 120.200 -0.337 0.000 2.250 537 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 537 E C -0.180 176.078 176.600 -0.571 0.000 0.986 537 E CA 0.524 56.599 56.400 -0.541 0.000 0.849 537 E CB 0.234 29.409 29.700 -0.875 0.000 0.797 537 E HN 0.142 nan 8.360 nan 0.000 0.482 538 F N 1.491 121.517 119.950 0.127 0.000 2.522 538 F HA 0.256 4.783 4.527 -0.000 0.000 0.324 538 F C 0.881 176.749 175.800 0.114 0.000 1.077 538 F CA -1.312 56.794 58.000 0.177 0.000 0.944 538 F CB 0.839 39.955 39.000 0.192 0.000 1.175 538 F HN -0.180 nan 8.300 nan 0.000 0.468 539 N N 0.631 119.523 118.700 0.320 0.000 2.235 539 N HA 0.363 5.103 4.740 -0.000 0.000 0.231 539 N C -0.709 174.853 175.510 0.087 0.000 1.177 539 N CA -0.112 53.033 53.050 0.159 0.000 0.874 539 N CB 0.759 39.328 38.487 0.137 0.000 1.097 539 N HN 0.576 nan 8.380 nan 0.000 0.518 540 M N 0.321 119.980 119.600 0.099 0.000 2.371 540 M HA 0.564 5.044 4.480 -0.000 0.000 0.287 540 M C -2.215 174.057 176.300 -0.046 0.000 1.149 540 M CA -0.806 54.433 55.300 -0.102 0.000 0.929 540 M CB 2.387 34.758 32.600 -0.381 0.000 1.683 540 M HN -0.158 nan 8.290 nan 0.000 0.470 541 V N 2.933 122.793 119.914 -0.088 0.000 2.709 541 V HA 0.797 4.917 4.120 -0.000 0.000 0.308 541 V C -0.732 175.292 176.094 -0.118 0.000 1.062 541 V CA -0.513 61.750 62.300 -0.061 0.000 0.901 541 V CB 2.510 34.367 31.823 0.056 0.000 1.003 541 V HN 0.905 nan 8.190 nan 0.000 0.425 542 T N 3.296 117.762 114.554 -0.145 0.000 2.841 542 T HA 0.654 5.004 4.350 -0.000 0.000 0.283 542 T C -0.057 174.549 174.700 -0.158 0.000 1.000 542 T CA -0.311 61.709 62.100 -0.133 0.000 0.977 542 T CB 1.710 70.528 68.868 -0.083 0.000 0.979 542 T HN 0.932 nan 8.240 nan 0.000 0.446 543 A N 1.989 124.767 122.820 -0.069 0.000 2.396 543 A HA 0.291 4.611 4.320 -0.000 0.000 0.279 543 A C 1.353 178.919 177.584 -0.030 0.000 1.165 543 A CA -0.376 51.638 52.037 -0.039 0.000 0.824 543 A CB -0.071 18.956 19.000 0.045 0.000 1.100 543 A HN 1.063 nan 8.150 nan 0.000 0.516 544 E N 2.208 122.294 120.200 -0.190 0.000 2.160 544 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 544 E C 0.636 177.317 176.600 0.136 0.000 0.991 544 E CA 1.789 58.053 56.400 -0.226 0.000 0.810 544 E CB 0.110 29.586 29.700 -0.375 0.000 0.742 544 E HN 0.807 nan 8.360 nan 0.000 0.466 545 N N -1.363 117.412 118.700 0.125 0.000 1.983 545 N HA -0.017 4.723 4.740 -0.000 0.000 0.234 545 N C 0.603 176.216 175.510 0.171 0.000 1.339 545 N CA 0.171 53.331 53.050 0.184 0.000 0.826 545 N CB 0.309 38.873 38.487 0.128 0.000 1.156 545 N HN -0.005 nan 8.380 nan 0.000 0.468 546 E N 0.660 120.944 120.200 0.140 0.000 2.401 546 E HA 0.093 4.443 4.350 -0.000 0.000 0.199 546 E C 1.112 177.849 176.600 0.229 0.000 1.023 546 E CA 0.886 57.382 56.400 0.160 0.000 0.859 546 E CB 0.016 29.798 29.700 0.137 0.000 0.780 546 E HN 0.328 nan 8.360 nan 0.000 0.523 547 M N -0.138 119.613 119.600 0.251 0.000 2.412 547 M HA 0.159 4.639 4.480 -0.000 0.000 0.315 547 M C -0.025 176.487 176.300 0.353 0.000 1.092 547 M CA -0.102 55.401 55.300 0.339 0.000 0.974 547 M CB 0.651 33.424 32.600 0.289 0.000 1.437 547 M HN -0.147 nan 8.290 nan 0.000 0.524 548 K N 0.607 121.174 120.400 0.279 0.000 2.132 548 K HA 0.253 4.573 4.320 -0.000 0.000 0.240 548 K C 1.118 177.879 176.600 0.267 0.000 1.036 548 K CA -0.227 56.215 56.287 0.259 0.000 0.888 548 K CB 1.183 33.833 32.500 0.250 0.000 1.071 548 K HN 0.072 nan 8.250 nan 0.000 0.502 549 I N 1.206 121.883 120.570 0.179 0.000 2.127 549 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 549 I C 2.070 178.184 176.117 -0.005 0.000 1.075 549 I CA 1.559 62.849 61.300 -0.017 0.000 1.334 549 I CB -0.583 37.226 38.000 -0.318 0.000 1.040 549 I HN 0.745 nan 8.210 nan 0.000 0.405 550 D N 1.986 122.356 120.400 -0.051 0.000 2.149 550 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 550 D C 1.995 178.322 176.300 0.045 0.000 0.990 550 D CA 1.706 55.681 54.000 -0.041 0.000 0.839 550 D CB -0.469 40.282 40.800 -0.081 0.000 0.948 550 D HN 0.371 nan 8.370 nan 0.000 0.460 551 A N 0.267 123.137 122.820 0.083 0.000 2.014 551 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 551 A C 2.306 179.948 177.584 0.097 0.000 1.163 551 A CA 2.154 54.249 52.037 0.096 0.000 0.652 551 A CB -0.758 18.317 19.000 0.126 0.000 0.808 551 A HN 0.484 nan 8.150 nan 0.000 0.449 552 T N -3.579 111.076 114.554 0.169 0.000 3.037 552 T HA 0.192 4.542 4.350 -0.000 0.000 0.252 552 T C 0.632 175.341 174.700 0.015 0.000 1.073 552 T CA 0.731 62.899 62.100 0.113 0.000 1.091 552 T CB 0.125 69.202 68.868 0.348 0.000 0.935 552 T HN 0.417 nan 8.240 nan 0.000 0.488 553 E N 1.559 121.832 120.200 0.120 0.000 3.386 553 E HA 0.279 4.629 4.350 -0.000 0.000 0.236 553 E C -2.363 174.329 176.600 0.152 0.000 1.227 553 E CA -2.140 54.224 56.400 -0.060 0.000 0.970 553 E CB 1.419 31.143 29.700 0.039 0.000 1.343 553 E HN 0.094 nan 8.360 nan 0.000 0.397 554 P HA -0.160 nan 4.420 nan 0.000 0.216 554 P C -0.322 177.069 177.300 0.152 0.000 1.150 554 P CA 1.291 64.458 63.100 0.111 0.000 0.843 554 P CB 0.271 31.969 31.700 -0.003 0.000 0.787 555 Q N -1.717 117.976 119.800 -0.177 0.000 2.394 555 Q HA 0.353 4.692 4.340 -0.000 0.000 0.273 555 Q C -0.373 174.976 176.000 -1.085 0.000 1.089 555 Q CA -1.139 54.324 55.803 -0.567 0.000 0.812 555 Q CB 2.162 30.693 28.738 -0.346 0.000 1.353 555 Q HN -0.136 nan 8.270 nan 0.000 0.438 556 R N 0.287 119.738 120.500 -1.748 0.000 2.480 556 R HA 0.115 4.455 4.340 -0.000 0.000 0.303 556 R C 0.695 176.524 176.300 -0.787 0.000 0.985 556 R CA 1.737 56.838 56.100 -1.664 0.000 1.051 556 R CB -0.399 29.116 30.300 -1.307 0.000 0.935 556 R HN 0.955 nan 8.270 nan 0.000 0.410 557 G N 2.821 111.233 108.800 -0.646 0.000 2.199 557 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.254 557 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.254 557 G C -0.009 174.703 174.900 -0.313 0.000 0.982 557 G CA 0.420 45.322 45.100 -0.330 0.000 0.632 557 G HN 0.613 nan 8.290 nan 0.000 0.529 558 Q N 0.246 119.746 119.800 -0.499 0.000 2.425 558 Q HA 0.640 4.980 4.340 -0.000 0.000 0.254 558 Q C -0.753 174.968 176.000 -0.466 0.000 1.032 558 Q CA -0.876 54.728 55.803 -0.332 0.000 0.798 558 Q CB 0.188 28.769 28.738 -0.261 0.000 1.210 558 Q HN 0.180 nan 8.270 nan 0.000 0.491 559 F N 2.344 122.177 119.950 -0.194 0.000 2.384 559 F HA 0.380 4.907 4.527 -0.000 0.000 0.338 559 F C 0.719 176.183 175.800 -0.560 0.000 1.103 559 F CA -0.490 57.269 58.000 -0.402 0.000 1.157 559 F CB 1.053 39.794 39.000 -0.431 0.000 1.167 559 F HN 0.467 nan 8.300 nan 0.000 0.529 560 N N 2.737 121.081 118.700 -0.594 0.000 2.461 560 N HA 0.251 4.991 4.740 -0.000 0.000 0.284 560 N C -1.018 174.143 175.510 -0.581 0.000 1.049 560 N CA -0.313 52.469 53.050 -0.446 0.000 0.889 560 N CB 0.825 39.197 38.487 -0.193 0.000 1.365 560 N HN 0.401 nan 8.380 nan 0.000 0.499 561 F N 1.056 120.967 119.950 -0.064 0.000 2.683 561 F HA 0.309 4.836 4.527 -0.000 0.000 0.306 561 F C 2.030 177.854 175.800 0.040 0.000 1.102 561 F CA -0.292 57.654 58.000 -0.088 0.000 1.244 561 F CB 0.354 39.000 39.000 -0.590 0.000 1.029 561 F HN 0.362 nan 8.300 nan 0.000 0.545 562 S N 0.792 116.585 115.700 0.156 0.000 2.353 562 S HA -0.232 4.237 4.470 -0.000 0.000 0.222 562 S C 2.471 177.175 174.600 0.174 0.000 1.035 562 S CA 1.678 59.969 58.200 0.153 0.000 1.025 562 S CB -0.379 62.877 63.200 0.092 0.000 0.902 562 S HN 0.425 nan 8.310 nan 0.000 0.440 563 A N 1.150 124.061 122.820 0.153 0.000 1.877 563 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 563 A C 2.330 180.039 177.584 0.207 0.000 1.186 563 A CA 1.829 53.954 52.037 0.147 0.000 0.620 563 A CB -1.485 17.584 19.000 0.115 0.000 0.822 563 A HN 0.539 nan 8.150 nan 0.000 0.443 564 G N -0.065 108.911 108.800 0.293 0.000 2.446 564 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 564 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 564 G C 1.115 176.273 174.900 0.430 0.000 1.168 564 G CA 1.284 46.616 45.100 0.387 0.000 0.771 564 G HN 0.458 nan 8.290 nan 0.000 0.551 565 D N 0.350 121.028 120.400 0.463 0.000 2.178 565 D HA -0.038 4.602 4.640 -0.000 0.000 0.201 565 D C 2.687 179.202 176.300 0.358 0.000 0.980 565 D CA 0.466 54.742 54.000 0.459 0.000 0.842 565 D CB -0.198 40.836 40.800 0.390 0.000 0.948 565 D HN 0.303 nan 8.370 nan 0.000 0.472 566 R N 0.271 120.929 120.500 0.263 0.000 2.081 566 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 566 R C 2.364 178.797 176.300 0.220 0.000 1.131 566 R CA 0.793 57.016 56.100 0.206 0.000 0.960 566 R CB -0.414 29.969 30.300 0.138 0.000 0.856 566 R HN 0.094 nan 8.270 nan 0.000 0.436 567 V N 0.179 120.216 119.914 0.204 0.000 2.270 567 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 567 V C 1.975 178.217 176.094 0.247 0.000 1.043 567 V CA 1.748 64.154 62.300 0.177 0.000 1.014 567 V CB -0.677 31.211 31.823 0.108 0.000 0.645 567 V HN 0.277 nan 8.190 nan 0.000 0.447 568 Y N 2.105 122.495 120.300 0.149 0.000 2.081 568 Y HA -0.298 4.252 4.550 -0.000 0.000 0.280 568 Y C 2.556 178.545 175.900 0.149 0.000 1.163 568 Y CA 2.215 60.389 58.100 0.123 0.000 1.135 568 Y CB -0.513 38.047 38.460 0.167 0.000 0.970 568 Y HN 0.284 nan 8.280 nan 0.000 0.498 569 N N -0.407 118.414 118.700 0.202 0.000 2.094 569 N HA -0.267 4.473 4.740 -0.000 0.000 0.191 569 N C 1.538 177.066 175.510 0.030 0.000 1.023 569 N CA 1.763 54.867 53.050 0.089 0.000 0.857 569 N CB -1.193 37.410 38.487 0.194 0.000 1.013 569 N HN 0.691 nan 8.380 nan 0.000 0.426 570 W N 1.694 122.968 121.300 -0.044 0.000 2.388 570 W HA 0.000 4.660 4.660 0.000 0.000 0.294 570 W C 2.293 178.754 176.519 -0.096 0.000 1.212 570 W CA 1.937 59.256 57.345 -0.044 0.000 1.271 570 W CB -0.290 29.170 29.460 0.000 0.000 1.126 570 W HN 0.089 nan 8.180 nan 0.000 0.535 571 A N 0.297 123.177 122.820 0.101 0.000 1.845 571 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 571 A C 2.084 179.484 177.584 -0.308 0.000 1.195 571 A CA 3.138 55.127 52.037 -0.079 0.000 0.616 571 A CB -1.635 17.332 19.000 -0.054 0.000 0.832 571 A HN 0.538 nan 8.150 nan 0.000 0.443 572 V N -1.887 117.783 119.914 -0.406 0.000 2.490 572 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 572 V C 2.369 178.295 176.094 -0.279 0.000 1.061 572 V CA 2.495 64.579 62.300 -0.361 0.000 1.064 572 V CB -1.259 30.290 31.823 -0.456 0.000 0.670 572 V HN 0.579 nan 8.190 nan 0.000 0.461 573 Q N 1.544 121.168 119.800 -0.292 0.000 2.291 573 Q HA -0.075 4.265 4.340 -0.000 0.000 0.205 573 Q C 1.498 177.296 176.000 -0.337 0.000 0.970 573 Q CA 1.824 57.470 55.803 -0.261 0.000 0.876 573 Q CB -0.327 28.273 28.738 -0.232 0.000 0.935 573 Q HN 0.774 nan 8.270 nan 0.000 0.455 574 N N -0.750 117.668 118.700 -0.469 0.000 2.338 574 N HA 0.196 4.936 4.740 -0.000 0.000 0.251 574 N C -0.226 175.092 175.510 -0.320 0.000 1.199 574 N CA 0.594 53.356 53.050 -0.480 0.000 0.879 574 N CB 1.131 39.103 38.487 -0.859 0.000 1.159 574 N HN 0.347 nan 8.380 nan 0.000 0.514 575 G N 1.339 109.996 108.800 -0.239 0.000 2.198 575 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 575 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 575 G C -0.106 174.716 174.900 -0.129 0.000 1.025 575 G CA 0.552 45.558 45.100 -0.157 0.000 0.769 575 G HN 0.275 nan 8.290 nan 0.000 0.507 576 K N 0.019 120.324 120.400 -0.159 0.000 2.156 576 K HA 0.622 4.942 4.320 -0.000 0.000 0.254 576 K C 0.675 177.204 176.600 -0.119 0.000 0.950 576 K CA -0.592 55.634 56.287 -0.102 0.000 0.849 576 K CB 1.409 33.874 32.500 -0.058 0.000 1.100 576 K HN 0.359 nan 8.250 nan 0.000 0.434 577 Q N 0.424 120.159 119.800 -0.109 0.000 2.316 577 Q HA 0.486 4.826 4.340 -0.000 0.000 0.215 577 Q C -0.693 175.219 176.000 -0.148 0.000 1.020 577 Q CA -0.843 54.885 55.803 -0.125 0.000 0.970 577 Q CB 1.335 29.989 28.738 -0.141 0.000 1.187 577 Q HN 0.225 nan 8.270 nan 0.000 0.546 578 V N 1.143 120.971 119.914 -0.144 0.000 2.709 578 V HA 0.392 4.512 4.120 -0.000 0.000 0.308 578 V C -0.699 175.238 176.094 -0.262 0.000 1.062 578 V CA -0.788 61.413 62.300 -0.166 0.000 0.901 578 V CB 1.924 33.707 31.823 -0.068 0.000 1.003 578 V HN 0.639 nan 8.190 nan 0.000 0.425 579 R N 2.566 122.900 120.500 -0.277 0.000 2.255 579 R HA 0.536 4.876 4.340 -0.000 0.000 0.326 579 R C 0.375 176.421 176.300 -0.425 0.000 0.986 579 R CA -0.436 55.479 56.100 -0.308 0.000 0.847 579 R CB 1.737 31.924 30.300 -0.188 0.000 1.111 579 R HN 0.904 nan 8.270 nan 0.000 0.452 580 G N 1.811 110.117 108.800 -0.824 0.000 2.364 580 G HA2 0.133 4.093 3.960 -0.000 0.000 0.267 580 G HA3 0.133 4.093 3.960 -0.000 0.000 0.267 580 G C -0.843 173.873 174.900 -0.306 0.000 1.233 580 G CA 0.053 44.373 45.100 -1.301 0.000 0.885 580 G HN 0.662 nan 8.290 nan 0.000 0.490 581 H N 0.225 119.243 119.070 -0.088 0.000 3.018 581 H HA 0.605 5.161 4.556 -0.000 0.000 0.334 581 H C -0.778 174.692 175.328 0.238 0.000 0.983 581 H CA -0.319 55.798 56.048 0.116 0.000 1.363 581 H CB 2.073 31.867 29.762 0.054 0.000 1.668 581 H HN 0.634 nan 8.280 nan 0.000 0.513 582 T N 4.592 119.101 114.554 -0.074 0.000 2.894 582 T HA 0.271 4.621 4.350 -0.000 0.000 0.309 582 T C 0.554 175.346 174.700 0.155 0.000 1.208 582 T CA -0.679 61.380 62.100 -0.068 0.000 1.016 582 T CB 1.128 69.607 68.868 -0.649 0.000 1.192 582 T HN 0.566 nan 8.240 nan 0.000 0.491 583 L N 1.887 123.197 121.223 0.144 0.000 2.162 583 L HA 0.503 4.843 4.340 -0.000 0.000 0.205 583 L C 1.249 178.249 176.870 0.216 0.000 1.086 583 L CA 0.401 55.327 54.840 0.144 0.000 0.778 583 L CB -0.170 41.837 42.059 -0.086 0.000 0.928 583 L HN 0.682 nan 8.230 nan 0.000 0.446 584 A N -1.094 121.840 122.820 0.190 0.000 2.357 584 A HA 0.545 4.865 4.320 -0.000 0.000 0.295 584 A C -1.988 175.845 177.584 0.416 0.000 1.121 584 A CA -0.198 52.015 52.037 0.292 0.000 0.742 584 A CB 0.946 20.172 19.000 0.376 0.000 1.181 584 A HN 0.185 nan 8.150 nan 0.000 0.454 585 W N 3.943 125.297 121.300 0.089 0.000 3.363 585 W HA 0.370 5.030 4.660 -0.000 0.000 0.306 585 W C 0.523 177.019 176.519 -0.038 0.000 1.253 585 W CA -0.880 56.509 57.345 0.073 0.000 1.195 585 W CB 0.901 30.341 29.460 -0.033 0.000 1.366 585 W HN 0.816 nan 8.180 nan 0.000 0.551 586 H N 1.075 120.197 119.070 0.086 0.000 2.529 586 H HA 0.164 4.720 4.556 -0.000 0.000 0.277 586 H C 0.019 175.069 175.328 -0.462 0.000 0.999 586 H CA 0.967 56.902 56.048 -0.188 0.000 1.256 586 H CB 0.195 29.914 29.762 -0.072 0.000 1.402 586 H HN 0.083 nan 8.280 nan 0.000 0.566 587 S N 0.010 114.661 115.700 -1.749 0.000 2.638 587 S HA 0.203 4.673 4.470 -0.000 0.000 0.298 587 S C -0.036 173.771 174.600 -1.322 0.000 1.111 587 S CA -0.483 56.717 58.200 -1.667 0.000 1.027 587 S CB 1.022 62.970 63.200 -2.087 0.000 1.064 587 S HN 0.531 nan 8.310 nan 0.000 0.525 588 Q N 0.614 119.925 119.800 -0.816 0.000 2.453 588 Q HA -0.209 4.131 4.340 -0.000 0.000 0.294 588 Q C -0.613 175.161 176.000 -0.377 0.000 1.295 588 Q CA 0.661 56.173 55.803 -0.484 0.000 0.853 588 Q CB -1.152 27.357 28.738 -0.383 0.000 1.193 588 Q HN 0.644 nan 8.270 nan 0.000 0.461 589 Q N 1.044 120.594 119.800 -0.416 0.000 2.261 589 Q HA 0.304 4.644 4.340 -0.000 0.000 0.252 589 Q C -1.963 173.788 176.000 -0.415 0.000 0.915 589 Q CA -1.778 53.773 55.803 -0.420 0.000 0.915 589 Q CB 0.946 29.422 28.738 -0.436 0.000 1.204 589 Q HN 0.140 nan 8.270 nan 0.000 0.421 590 P HA -0.066 nan 4.420 nan 0.000 0.270 590 P C 0.354 177.349 177.300 -0.510 0.000 1.223 590 P CA 0.140 62.972 63.100 -0.446 0.000 0.785 590 P CB 0.663 32.093 31.700 -0.450 0.000 0.923 591 G N 2.084 110.730 108.800 -0.257 0.000 2.513 591 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 591 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 591 G C 1.400 176.198 174.900 -0.170 0.000 1.160 591 G CA 0.678 45.676 45.100 -0.170 0.000 0.767 591 G HN 0.765 nan 8.290 nan 0.000 0.571 592 W N -0.003 121.245 121.300 -0.085 0.000 2.364 592 W HA -0.034 4.625 4.660 -0.000 0.000 0.281 592 W C 2.076 178.544 176.519 -0.085 0.000 1.219 592 W CA 1.158 58.455 57.345 -0.081 0.000 1.220 592 W CB -0.809 28.600 29.460 -0.085 0.000 1.127 592 W HN 0.306 nan 8.180 nan 0.000 0.556 593 M N 1.278 120.324 119.600 -0.923 0.000 2.287 593 M HA -0.117 4.363 4.480 -0.000 0.000 0.266 593 M C 2.485 178.541 176.300 -0.406 0.000 1.079 593 M CA 1.500 56.304 55.300 -0.827 0.000 1.146 593 M CB -0.272 31.570 32.600 -1.263 0.000 1.374 593 M HN -0.055 nan 8.290 nan 0.000 0.435 594 Q N -0.388 119.190 119.800 -0.370 0.000 2.234 594 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 594 Q C 1.668 177.575 176.000 -0.154 0.000 0.980 594 Q CA 1.727 57.386 55.803 -0.240 0.000 0.869 594 Q CB -0.097 28.513 28.738 -0.213 0.000 0.912 594 Q HN 0.494 nan 8.270 nan 0.000 0.436 595 S N 0.208 115.838 115.700 -0.117 0.000 2.561 595 S HA 0.084 4.554 4.470 -0.000 0.000 0.225 595 S C 0.708 175.285 174.600 -0.038 0.000 0.977 595 S CA 0.228 58.395 58.200 -0.055 0.000 0.926 595 S CB 0.095 63.289 63.200 -0.010 0.000 0.769 595 S HN 0.200 nan 8.310 nan 0.000 0.533 596 L N 1.718 122.907 121.223 -0.056 0.000 2.399 596 L HA 0.597 4.937 4.340 -0.000 0.000 0.265 596 L C 0.379 177.214 176.870 -0.058 0.000 1.089 596 L CA -0.492 54.330 54.840 -0.030 0.000 0.802 596 L CB 1.265 43.322 42.059 -0.002 0.000 1.180 596 L HN 0.183 nan 8.230 nan 0.000 0.454 597 S N -0.523 115.154 115.700 -0.038 0.000 2.611 597 S HA 0.788 5.258 4.470 -0.000 0.000 0.268 597 S C -0.228 174.355 174.600 -0.028 0.000 1.156 597 S CA -0.247 57.923 58.200 -0.051 0.000 0.817 597 S CB 1.223 64.393 63.200 -0.049 0.000 1.122 597 S HN 1.320 nan 8.310 nan 0.000 0.466 598 G N 1.837 110.619 108.800 -0.031 0.000 2.575 598 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.267 598 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.267 598 G C 1.037 175.940 174.900 0.006 0.000 1.264 598 G CA 1.283 46.377 45.100 -0.010 0.000 0.935 598 G HN 2.249 nan 8.290 nan 0.000 0.568 599 S N -1.714 113.996 115.700 0.017 0.000 2.383 599 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 599 S C 2.310 176.931 174.600 0.035 0.000 1.030 599 S CA 2.790 61.008 58.200 0.029 0.000 1.002 599 S CB -0.776 62.441 63.200 0.028 0.000 0.829 599 S HN 1.641 nan 8.310 nan 0.000 0.467 600 T N 1.372 115.945 114.554 0.031 0.000 2.821 600 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 600 T C 1.649 176.383 174.700 0.057 0.000 1.046 600 T CA 1.304 63.430 62.100 0.044 0.000 1.139 600 T CB -0.584 68.308 68.868 0.039 0.000 0.871 600 T HN 0.357 nan 8.240 nan 0.000 0.454 601 L N 1.310 122.552 121.223 0.032 0.000 2.109 601 L HA 0.199 4.539 4.340 -0.000 0.000 0.207 601 L C 2.426 179.319 176.870 0.037 0.000 1.086 601 L CA 1.788 56.639 54.840 0.019 0.000 0.760 601 L CB -0.803 41.230 42.059 -0.043 0.000 0.910 601 L HN 0.104 nan 8.230 nan 0.000 0.437 602 R N -0.202 120.323 120.500 0.042 0.000 2.083 602 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 602 R C 2.333 178.689 176.300 0.094 0.000 1.137 602 R CA 2.022 58.166 56.100 0.073 0.000 0.951 602 R CB -0.798 29.547 30.300 0.074 0.000 0.851 602 R HN 0.510 nan 8.270 nan 0.000 0.434 603 Q N -0.328 119.524 119.800 0.086 0.000 2.123 603 Q HA 0.135 4.475 4.340 -0.000 0.000 0.199 603 Q C 1.852 177.929 176.000 0.129 0.000 0.966 603 Q CA 1.881 57.741 55.803 0.095 0.000 0.845 603 Q CB -0.383 28.401 28.738 0.076 0.000 0.907 603 Q HN 0.408 nan 8.270 nan 0.000 0.439 604 A N 0.449 123.358 122.820 0.148 0.000 1.902 604 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 604 A C 2.145 179.873 177.584 0.238 0.000 1.181 604 A CA 1.736 53.908 52.037 0.226 0.000 0.623 604 A CB -0.732 18.442 19.000 0.290 0.000 0.818 604 A HN 0.587 nan 8.150 nan 0.000 0.443 605 M N -0.365 119.336 119.600 0.169 0.000 2.065 605 M HA -0.168 4.312 4.480 -0.000 0.000 0.259 605 M C 1.991 178.414 176.300 0.204 0.000 1.069 605 M CA 2.079 57.484 55.300 0.176 0.000 1.110 605 M CB -0.356 32.336 32.600 0.153 0.000 1.328 605 M HN 0.443 nan 8.290 nan 0.000 0.405 606 I N 0.362 121.029 120.570 0.162 0.000 2.226 606 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 606 I C 1.815 178.015 176.117 0.138 0.000 1.100 606 I CA 1.286 62.661 61.300 0.125 0.000 1.374 606 I CB -0.784 37.272 38.000 0.095 0.000 1.057 606 I HN 0.315 nan 8.210 nan 0.000 0.413 607 D N -0.238 120.271 120.400 0.182 0.000 2.117 607 D HA -0.239 4.401 4.640 -0.000 0.000 0.197 607 D C 1.986 178.489 176.300 0.338 0.000 0.987 607 D CA 1.496 55.629 54.000 0.222 0.000 0.829 607 D CB -0.393 40.549 40.800 0.238 0.000 0.961 607 D HN 0.430 nan 8.370 nan 0.000 0.460 608 H N 0.536 119.790 119.070 0.307 0.000 2.293 608 H HA -0.010 4.546 4.556 -0.000 0.000 0.300 608 H C 2.195 177.660 175.328 0.228 0.000 1.082 608 H CA 1.335 57.624 56.048 0.402 0.000 1.308 608 H CB -0.373 29.567 29.762 0.296 0.000 1.375 608 H HN 0.041 nan 8.280 nan 0.000 0.495 609 I N 0.325 120.961 120.570 0.110 0.000 2.151 609 I HA -0.365 3.805 4.170 -0.000 0.000 0.243 609 I C 2.153 178.166 176.117 -0.173 0.000 1.080 609 I CA 1.474 62.720 61.300 -0.090 0.000 1.339 609 I CB -0.394 37.570 38.000 -0.060 0.000 1.039 609 I HN 0.388 nan 8.210 nan 0.000 0.409 610 N N 1.083 119.726 118.700 -0.095 0.000 2.069 610 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 610 N C 1.882 177.245 175.510 -0.246 0.000 1.031 610 N CA 1.760 54.730 53.050 -0.134 0.000 0.852 610 N CB -0.782 37.665 38.487 -0.066 0.000 1.018 610 N HN 0.467 nan 8.380 nan 0.000 0.423 611 G N 0.713 109.287 108.800 -0.377 0.000 2.421 611 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 611 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 611 G C 1.759 176.339 174.900 -0.535 0.000 1.171 611 G CA 0.812 45.380 45.100 -0.887 0.000 0.775 611 G HN 0.198 nan 8.290 nan 0.000 0.543 612 V N 1.091 120.823 119.914 -0.303 0.000 2.307 612 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 612 V C 2.913 178.962 176.094 -0.075 0.000 1.045 612 V CA 1.996 64.294 62.300 -0.003 0.000 1.024 612 V CB -0.410 31.399 31.823 -0.023 0.000 0.651 612 V HN 0.350 nan 8.190 nan 0.000 0.449 613 M N 0.187 119.629 119.600 -0.263 0.000 2.229 613 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 613 M C 2.260 178.500 176.300 -0.100 0.000 1.063 613 M CA 1.875 57.046 55.300 -0.214 0.000 1.114 613 M CB -0.830 31.547 32.600 -0.371 0.000 1.387 613 M HN 0.501 nan 8.290 nan 0.000 0.420 614 G N -0.736 107.960 108.800 -0.174 0.000 2.418 614 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 614 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 614 G C 1.180 175.943 174.900 -0.229 0.000 1.158 614 G CA 1.375 46.371 45.100 -0.173 0.000 0.771 614 G HN 0.493 nan 8.290 nan 0.000 0.545 615 H N -0.572 118.205 119.070 -0.489 0.000 2.353 615 H HA -0.063 4.493 4.556 -0.000 0.000 0.300 615 H C 1.547 176.443 175.328 -0.719 0.000 1.090 615 H CA 1.443 57.014 56.048 -0.795 0.000 1.327 615 H CB -0.130 28.599 29.762 -1.722 0.000 1.383 615 H HN 0.413 nan 8.280 nan 0.000 0.508 616 Y N 0.512 120.635 120.300 -0.295 0.000 2.468 616 Y HA 0.186 4.736 4.550 -0.000 0.000 0.268 616 Y C 0.754 176.589 175.900 -0.109 0.000 1.177 616 Y CA -0.292 57.666 58.100 -0.237 0.000 1.265 616 Y CB -0.140 38.338 38.460 0.030 0.000 1.103 616 Y HN 0.032 nan 8.280 nan 0.000 0.522 617 K N 0.795 121.194 120.400 -0.001 0.000 2.477 617 K HA 0.044 4.364 4.320 -0.000 0.000 0.275 617 K C 1.280 177.890 176.600 0.017 0.000 1.054 617 K CA 1.324 57.624 56.287 0.021 0.000 1.135 617 K CB -0.297 32.180 32.500 -0.040 0.000 0.854 617 K HN 0.613 nan 8.250 nan 0.000 0.484 618 G N 3.677 112.515 108.800 0.062 0.000 2.184 618 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.264 618 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.264 618 G C 0.458 175.392 174.900 0.056 0.000 0.975 618 G CA 0.753 45.882 45.100 0.048 0.000 0.642 618 G HN 0.732 nan 8.290 nan 0.000 0.536 619 K N -0.640 119.800 120.400 0.067 0.000 2.373 619 K HA 0.374 4.694 4.320 -0.000 0.000 0.200 619 K C 0.345 176.998 176.600 0.088 0.000 1.054 619 K CA -0.136 56.207 56.287 0.093 0.000 1.065 619 K CB 1.038 33.547 32.500 0.015 0.000 0.886 619 K HN 0.311 nan 8.250 nan 0.000 0.546 620 I N 1.169 121.755 120.570 0.026 0.000 2.362 620 I HA 0.206 4.376 4.170 -0.000 0.000 0.289 620 I C 1.123 177.191 176.117 -0.082 0.000 0.994 620 I CA -0.321 60.901 61.300 -0.129 0.000 1.158 620 I CB 1.098 38.859 38.000 -0.397 0.000 1.315 620 I HN -0.019 nan 8.210 nan 0.000 0.451 621 A N 6.210 128.965 122.820 -0.109 0.000 1.898 621 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 621 A C 0.820 178.383 177.584 -0.036 0.000 1.181 621 A CA 1.134 53.137 52.037 -0.056 0.000 0.620 621 A CB 0.062 19.012 19.000 -0.084 0.000 0.819 621 A HN 0.773 nan 8.150 nan 0.000 0.442 622 Q N -3.019 116.713 119.800 -0.114 0.000 2.359 622 Q HA 0.478 4.818 4.340 -0.000 0.000 0.274 622 Q C -2.034 173.887 176.000 -0.131 0.000 1.074 622 Q CA -0.335 55.447 55.803 -0.036 0.000 0.810 622 Q CB 2.151 30.883 28.738 -0.009 0.000 1.342 622 Q HN 0.547 nan 8.270 nan 0.000 0.427 623 W N 1.357 122.681 121.300 0.040 0.000 2.656 623 W HA 0.315 4.975 4.660 -0.000 0.000 0.327 623 W C -0.705 175.828 176.519 0.024 0.000 1.041 623 W CA -0.465 56.894 57.345 0.023 0.000 1.229 623 W CB 1.701 31.166 29.460 0.009 0.000 1.397 623 W HN 0.454 nan 8.180 nan 0.000 0.479 624 D N 3.557 124.162 120.400 0.343 0.000 2.483 624 D HA 0.065 4.705 4.640 -0.000 0.000 0.220 624 D C 1.211 177.593 176.300 0.136 0.000 1.173 624 D CA 0.210 54.317 54.000 0.177 0.000 0.964 624 D CB 1.141 42.026 40.800 0.142 0.000 1.046 624 D HN 0.108 nan 8.370 nan 0.000 0.517 625 V N 1.637 121.566 119.914 0.025 0.000 2.255 625 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 625 V C 1.123 177.113 176.094 -0.174 0.000 1.051 625 V CA 1.163 63.324 62.300 -0.232 0.000 1.018 625 V CB 0.021 31.352 31.823 -0.821 0.000 0.641 625 V HN 0.261 nan 8.190 nan 0.000 0.445 626 V N 0.380 120.233 119.914 -0.101 0.000 2.604 626 V HA 0.493 4.613 4.120 -0.000 0.000 0.305 626 V C -0.715 175.365 176.094 -0.025 0.000 1.043 626 V CA -0.741 61.615 62.300 0.094 0.000 0.888 626 V CB 1.800 33.785 31.823 0.268 0.000 0.995 626 V HN 0.456 nan 8.190 nan 0.000 0.429 627 N N 2.149 120.837 118.700 -0.020 0.000 2.314 627 N HA 0.375 5.115 4.740 -0.000 0.000 0.294 627 N C -0.257 175.283 175.510 0.051 0.000 1.029 627 N CA -0.492 52.385 53.050 -0.288 0.000 0.845 627 N CB 1.302 39.288 38.487 -0.835 0.000 1.321 627 N HN 0.757 nan 8.380 nan 0.000 0.481 628 E N 1.023 121.262 120.200 0.064 0.000 2.228 628 E HA -0.265 4.085 4.350 -0.000 0.000 0.213 628 E C -0.083 176.838 176.600 0.535 0.000 1.282 628 E CA 0.564 57.195 56.400 0.386 0.000 0.707 628 E CB -1.550 28.552 29.700 0.670 0.000 1.150 628 E HN 0.580 nan 8.360 nan 0.000 0.362 629 A N -0.214 122.998 122.820 0.653 0.000 2.206 629 A HA 0.176 4.496 4.320 -0.000 0.000 0.211 629 A C 0.400 178.117 177.584 0.221 0.000 1.158 629 A CA 0.496 52.875 52.037 0.570 0.000 0.761 629 A CB 0.155 19.476 19.000 0.535 0.000 0.801 629 A HN 0.239 nan 8.150 nan 0.000 0.473 630 F N -0.980 119.105 119.950 0.225 0.000 2.440 630 F HA 0.533 5.060 4.527 -0.000 0.000 0.328 630 F C 0.968 176.792 175.800 0.040 0.000 1.070 630 F CA -0.685 57.375 58.000 0.101 0.000 1.011 630 F CB 1.435 40.472 39.000 0.061 0.000 1.226 630 F HN -0.057 nan 8.300 nan 0.000 0.491 631 S N -0.075 115.718 115.700 0.156 0.000 2.645 631 S HA 0.208 4.678 4.470 -0.000 0.000 0.266 631 S C 0.264 174.921 174.600 0.095 0.000 1.258 631 S CA -0.517 57.736 58.200 0.087 0.000 0.990 631 S CB 0.546 63.774 63.200 0.047 0.000 0.967 631 S HN 0.642 nan 8.310 nan 0.000 0.556 632 D N 0.340 120.789 120.400 0.082 0.000 2.433 632 D HA 0.062 4.702 4.640 -0.000 0.000 0.211 632 D C 0.656 176.986 176.300 0.050 0.000 1.114 632 D CA 0.200 54.255 54.000 0.092 0.000 0.837 632 D CB 0.052 40.945 40.800 0.155 0.000 0.984 632 D HN 0.741 nan 8.370 nan 0.000 0.505 633 D N 0.569 120.990 120.400 0.034 0.000 2.389 633 D HA -0.075 4.565 4.640 -0.000 0.000 0.221 633 D C 1.569 177.853 176.300 -0.027 0.000 0.974 633 D CA 1.102 55.105 54.000 0.004 0.000 0.923 633 D CB -0.428 40.376 40.800 0.006 0.000 0.892 633 D HN 0.198 nan 8.370 nan 0.000 0.518 634 G N -0.636 108.147 108.800 -0.029 0.000 2.141 634 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.242 634 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.242 634 G C 0.998 175.870 174.900 -0.047 0.000 0.982 634 G CA 0.781 45.834 45.100 -0.078 0.000 0.662 634 G HN 0.770 nan 8.290 nan 0.000 0.527 635 S N -0.932 114.765 115.700 -0.005 0.000 2.517 635 S HA 0.439 4.908 4.470 -0.000 0.000 0.214 635 S C 2.184 176.807 174.600 0.038 0.000 0.991 635 S CA 1.332 59.536 58.200 0.007 0.000 0.906 635 S CB 0.480 63.687 63.200 0.011 0.000 0.789 635 S HN 2.288 nan 8.310 nan 0.000 0.513 636 G N 0.748 109.595 108.800 0.077 0.000 2.148 636 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.254 636 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.254 636 G C 0.449 175.505 174.900 0.259 0.000 0.981 636 G CA 0.035 45.221 45.100 0.143 0.000 0.670 636 G HN 1.062 nan 8.290 nan 0.000 0.528 637 G N -0.964 107.933 108.800 0.161 0.000 2.557 637 G HA2 0.597 4.557 3.960 -0.000 0.000 0.292 637 G HA3 0.597 4.557 3.960 -0.000 0.000 0.292 637 G C 0.277 175.149 174.900 -0.046 0.000 1.237 637 G CA -0.789 44.358 45.100 0.080 0.000 0.978 637 G HN 0.323 nan 8.290 nan 0.000 0.498 638 R N -0.210 120.157 120.500 -0.222 0.000 2.641 638 R HA 0.167 4.507 4.340 -0.000 0.000 0.269 638 R C 0.650 176.867 176.300 -0.139 0.000 1.074 638 R CA -0.456 55.425 56.100 -0.366 0.000 1.133 638 R CB 0.665 30.821 30.300 -0.240 0.000 1.029 638 R HN 0.627 nan 8.270 nan 0.000 0.488 639 R N 1.260 121.700 120.500 -0.100 0.000 2.491 639 R HA -0.037 4.303 4.340 -0.000 0.000 0.283 639 R C -0.586 175.677 176.300 -0.062 0.000 1.072 639 R CA -0.195 55.871 56.100 -0.058 0.000 1.048 639 R CB 0.451 30.706 30.300 -0.075 0.000 0.983 639 R HN 0.402 nan 8.270 nan 0.000 0.450 640 D N 2.751 123.111 120.400 -0.068 0.000 2.422 640 D HA 0.088 4.728 4.640 -0.000 0.000 0.227 640 D C -0.918 175.327 176.300 -0.093 0.000 1.190 640 D CA 0.073 54.033 54.000 -0.067 0.000 0.905 640 D CB 0.455 41.227 40.800 -0.047 0.000 1.034 640 D HN 0.536 nan 8.370 nan 0.000 0.507 641 S N 2.410 118.037 115.700 -0.122 0.000 2.709 641 S HA 0.340 4.810 4.470 -0.000 0.000 0.302 641 S C 1.188 175.677 174.600 -0.184 0.000 1.127 641 S CA -0.811 57.306 58.200 -0.139 0.000 0.905 641 S CB 1.115 64.233 63.200 -0.137 0.000 1.151 641 S HN 0.319 nan 8.310 nan 0.000 0.510 642 N N 0.963 119.553 118.700 -0.184 0.000 2.223 642 N HA -0.089 4.651 4.740 -0.000 0.000 0.185 642 N C 1.515 176.848 175.510 -0.296 0.000 1.016 642 N CA 1.262 54.197 53.050 -0.193 0.000 0.863 642 N CB -1.028 37.361 38.487 -0.165 0.000 0.983 642 N HN 0.637 nan 8.380 nan 0.000 0.429 643 L N -0.243 120.702 121.223 -0.463 0.000 2.005 643 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 643 L C 2.776 179.000 176.870 -1.077 0.000 1.072 643 L CA 1.472 55.803 54.840 -0.848 0.000 0.744 643 L CB -0.588 40.666 42.059 -1.342 0.000 0.895 643 L HN 0.214 nan 8.230 nan 0.000 0.433 644 Q N 0.680 119.962 119.800 -0.863 0.000 2.135 644 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 644 Q C 2.129 178.036 176.000 -0.154 0.000 0.981 644 Q CA 1.625 57.203 55.803 -0.375 0.000 0.856 644 Q CB -0.112 28.591 28.738 -0.059 0.000 0.902 644 Q HN 0.289 nan 8.270 nan 0.000 0.425 645 R N -0.549 119.847 120.500 -0.174 0.000 2.237 645 R HA -0.041 4.299 4.340 -0.000 0.000 0.219 645 R C 2.035 178.299 176.300 -0.061 0.000 1.080 645 R CA 1.389 57.436 56.100 -0.089 0.000 0.995 645 R CB -0.309 29.938 30.300 -0.089 0.000 0.875 645 R HN 0.500 nan 8.270 nan 0.000 0.462 646 T N -2.654 111.846 114.554 -0.089 0.000 3.055 646 T HA 0.162 4.512 4.350 -0.000 0.000 0.265 646 T C 0.848 175.578 174.700 0.050 0.000 1.111 646 T CA 0.532 62.618 62.100 -0.023 0.000 1.118 646 T CB 0.486 69.338 68.868 -0.027 0.000 0.909 646 T HN 0.329 nan 8.240 nan 0.000 0.501 647 G N 0.604 109.457 108.800 0.088 0.000 2.306 647 G HA2 0.080 4.040 3.960 -0.000 0.000 0.340 647 G HA3 0.080 4.040 3.960 -0.000 0.000 0.340 647 G C -0.175 174.885 174.900 0.265 0.000 1.630 647 G CA -0.321 44.864 45.100 0.141 0.000 0.937 647 G HN 0.064 nan 8.290 nan 0.000 0.693 648 N N 0.258 119.079 118.700 0.201 0.000 2.443 648 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 648 N C 1.820 177.443 175.510 0.188 0.000 1.037 648 N CA 1.940 55.117 53.050 0.212 0.000 0.896 648 N CB 0.190 38.743 38.487 0.110 0.000 0.959 648 N HN 0.628 nan 8.380 nan 0.000 0.442 649 D N -0.387 120.120 120.400 0.179 0.000 2.349 649 D HA -0.133 4.507 4.640 -0.000 0.000 0.224 649 D C 1.806 178.189 176.300 0.138 0.000 1.029 649 D CA 0.011 54.085 54.000 0.123 0.000 0.879 649 D CB -0.944 39.914 40.800 0.098 0.000 0.906 649 D HN 0.561 nan 8.370 nan 0.000 0.528 650 W N 1.832 123.185 121.300 0.087 0.000 2.325 650 W HA -0.171 4.489 4.660 -0.000 0.000 0.299 650 W C 1.493 178.098 176.519 0.143 0.000 1.215 650 W CA 0.304 57.705 57.345 0.094 0.000 1.244 650 W CB -1.075 28.433 29.460 0.080 0.000 1.140 650 W HN -0.067 nan 8.180 nan 0.000 0.523 651 I N 1.209 121.357 120.570 -0.703 0.000 2.252 651 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 651 I C 2.792 178.930 176.117 0.034 0.000 1.102 651 I CA 2.088 63.079 61.300 -0.515 0.000 1.385 651 I CB -0.714 37.005 38.000 -0.468 0.000 1.064 651 I HN 0.030 nan 8.210 nan 0.000 0.414 652 E N 1.122 121.301 120.200 -0.035 0.000 2.051 652 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 652 E C 2.318 178.863 176.600 -0.093 0.000 0.991 652 E CA 1.526 57.758 56.400 -0.280 0.000 0.799 652 E CB 0.156 29.671 29.700 -0.309 0.000 0.748 652 E HN 0.261 nan 8.360 nan 0.000 0.449 653 V N 1.297 121.208 119.914 -0.004 0.000 2.407 653 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 653 V C 2.462 178.584 176.094 0.047 0.000 1.055 653 V CA 1.768 64.090 62.300 0.037 0.000 1.049 653 V CB -0.826 31.053 31.823 0.093 0.000 0.662 653 V HN 0.426 nan 8.190 nan 0.000 0.455 654 A N -0.471 122.386 122.820 0.061 0.000 1.902 654 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 654 A C 2.042 179.561 177.584 -0.109 0.000 1.181 654 A CA 1.840 53.873 52.037 -0.006 0.000 0.623 654 A CB -0.696 18.292 19.000 -0.020 0.000 0.818 654 A HN 0.463 nan 8.150 nan 0.000 0.443 655 F N -0.205 119.719 119.950 -0.043 0.000 2.186 655 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 655 F C 2.597 178.356 175.800 -0.067 0.000 1.090 655 F CA 1.562 59.532 58.000 -0.050 0.000 1.307 655 F CB -0.214 38.731 39.000 -0.091 0.000 1.019 655 F HN 0.096 nan 8.300 nan 0.000 0.489 656 R N -0.571 119.973 120.500 0.073 0.000 2.081 656 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 656 R C 2.078 178.384 176.300 0.011 0.000 1.131 656 R CA 1.888 58.000 56.100 0.021 0.000 0.960 656 R CB -1.002 29.289 30.300 -0.014 0.000 0.856 656 R HN 0.201 nan 8.270 nan 0.000 0.436 657 T N 0.930 115.483 114.554 -0.001 0.000 2.746 657 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 657 T C 1.943 176.615 174.700 -0.047 0.000 1.039 657 T CA 1.427 63.517 62.100 -0.018 0.000 1.142 657 T CB -0.207 68.654 68.868 -0.012 0.000 0.866 657 T HN 0.378 nan 8.240 nan 0.000 0.444 658 A N 1.784 124.561 122.820 -0.071 0.000 1.873 658 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 658 A C 2.262 179.826 177.584 -0.033 0.000 1.186 658 A CA 1.884 53.856 52.037 -0.107 0.000 0.616 658 A CB -0.547 18.351 19.000 -0.169 0.000 0.823 658 A HN 0.341 nan 8.150 nan 0.000 0.442 659 R N 0.296 120.811 120.500 0.024 0.000 2.091 659 R HA -0.076 4.264 4.340 -0.000 0.000 0.238 659 R C 2.083 178.394 176.300 0.018 0.000 1.136 659 R CA 2.074 58.201 56.100 0.045 0.000 0.959 659 R CB -0.808 29.528 30.300 0.060 0.000 0.856 659 R HN 0.392 nan 8.270 nan 0.000 0.437 660 A N 0.020 122.841 122.820 0.002 0.000 1.930 660 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 660 A C 2.345 179.918 177.584 -0.019 0.000 1.175 660 A CA 1.548 53.581 52.037 -0.006 0.000 0.627 660 A CB -0.922 18.073 19.000 -0.009 0.000 0.815 660 A HN 0.493 nan 8.150 nan 0.000 0.443 661 A N -1.387 121.409 122.820 -0.039 0.000 1.969 661 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 661 A C 0.863 178.422 177.584 -0.042 0.000 1.169 661 A CA 1.673 53.673 52.037 -0.060 0.000 0.635 661 A CB -0.043 18.891 19.000 -0.109 0.000 0.810 661 A HN 0.416 nan 8.150 nan 0.000 0.445 662 D N -2.383 118.008 120.400 -0.014 0.000 2.474 662 D HA 0.165 4.805 4.640 -0.000 0.000 0.234 662 D C -2.491 173.842 176.300 0.055 0.000 1.323 662 D CA -1.049 52.967 54.000 0.027 0.000 0.915 662 D CB 1.036 41.875 40.800 0.064 0.000 1.487 662 D HN 0.008 nan 8.370 nan 0.000 0.524 663 P HA 0.031 nan 4.420 nan 0.000 0.234 663 P C 0.887 178.226 177.300 0.066 0.000 1.167 663 P CA 0.274 63.406 63.100 0.053 0.000 0.763 663 P CB 0.368 32.089 31.700 0.036 0.000 0.835 664 A N -0.468 122.395 122.820 0.071 0.000 2.178 664 A HA 0.440 4.760 4.320 -0.000 0.000 0.211 664 A C 1.373 179.014 177.584 0.096 0.000 1.157 664 A CA 0.281 52.361 52.037 0.073 0.000 0.780 664 A CB -0.440 18.596 19.000 0.061 0.000 0.828 664 A HN 0.291 nan 8.150 nan 0.000 0.476 665 A N 0.209 123.110 122.820 0.135 0.000 2.293 665 A HA 0.566 4.886 4.320 -0.000 0.000 0.302 665 A C -0.025 177.661 177.584 0.171 0.000 1.119 665 A CA -0.554 51.587 52.037 0.174 0.000 0.823 665 A CB 0.344 19.533 19.000 0.315 0.000 1.097 665 A HN 0.335 nan 8.150 nan 0.000 0.491 666 K N 1.333 121.828 120.400 0.159 0.000 2.276 666 K HA 0.394 4.714 4.320 -0.000 0.000 0.283 666 K C -1.044 175.692 176.600 0.228 0.000 1.044 666 K CA 0.094 56.480 56.287 0.165 0.000 0.944 666 K CB 0.747 33.328 32.500 0.135 0.000 1.012 666 K HN 0.556 nan 8.250 nan 0.000 0.472 667 L N 4.156 125.540 121.223 0.268 0.000 2.257 667 L HA 0.307 4.647 4.340 -0.000 0.000 0.290 667 L C -0.363 176.789 176.870 0.469 0.000 1.044 667 L CA -0.853 54.220 54.840 0.389 0.000 0.810 667 L CB 0.837 43.192 42.059 0.492 0.000 1.193 667 L HN 0.666 nan 8.230 nan 0.000 0.425 668 c N 2.238 121.091 118.600 0.422 0.000 2.454 668 c HA 0.463 5.033 4.570 -0.000 0.000 0.336 668 c C -0.178 174.202 174.090 0.484 0.000 1.189 668 c CA -0.868 55.674 56.329 0.355 0.000 1.877 668 c CB 1.423 44.036 42.510 0.173 0.000 2.348 668 c HN 0.614 nan 8.230 nan 0.000 0.508 669 Y N 2.554 123.034 120.300 0.300 0.000 2.331 669 Y HA 0.533 5.083 4.550 -0.000 0.000 0.338 669 Y C -0.277 175.631 175.900 0.014 0.000 0.992 669 Y CA -0.396 57.869 58.100 0.275 0.000 1.121 669 Y CB 0.538 39.089 38.460 0.151 0.000 1.184 669 Y HN 0.782 nan 8.280 nan 0.000 0.469 670 N N 4.267 122.453 118.700 -0.856 0.000 2.321 670 N HA 0.437 5.177 4.740 -0.000 0.000 0.299 670 N C -1.980 173.088 175.510 -0.737 0.000 1.048 670 N CA -0.297 52.369 53.050 -0.641 0.000 0.836 670 N CB 1.294 39.572 38.487 -0.348 0.000 1.269 670 N HN 0.776 nan 8.380 nan 0.000 0.486 671 D N 0.212 120.338 120.400 -0.457 0.000 2.671 671 D HA 0.250 4.890 4.640 -0.000 0.000 0.273 671 D C -1.444 174.814 176.300 -0.069 0.000 1.264 671 D CA -0.272 53.606 54.000 -0.203 0.000 0.788 671 D CB 0.915 41.650 40.800 -0.107 0.000 1.324 671 D HN 0.412 nan 8.370 nan 0.000 0.424 672 Y N -0.470 119.809 120.300 -0.036 0.000 2.621 672 Y HA 0.521 5.071 4.550 -0.000 0.000 0.334 672 Y C 0.676 176.599 175.900 0.038 0.000 1.074 672 Y CA -0.950 57.139 58.100 -0.018 0.000 1.149 672 Y CB 0.511 39.011 38.460 0.067 0.000 1.302 672 Y HN 0.590 nan 8.280 nan 0.000 0.501 673 N N 0.480 119.230 118.700 0.084 0.000 2.725 673 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 673 N C -0.250 175.236 175.510 -0.040 0.000 1.103 673 N CA 0.940 53.985 53.050 -0.009 0.000 0.707 673 N CB -1.054 37.535 38.487 0.169 0.000 1.043 673 N HN 0.782 nan 8.380 nan 0.000 0.553 674 I N -3.659 116.909 120.570 -0.003 0.000 3.707 674 I HA 0.305 4.475 4.170 -0.000 0.000 0.330 674 I C 0.578 176.878 176.117 0.305 0.000 1.572 674 I CA -0.447 60.915 61.300 0.102 0.000 1.104 674 I CB 0.593 38.613 38.000 0.034 0.000 1.240 674 I HN -0.136 nan 8.210 nan 0.000 0.475 675 E N 0.825 121.111 120.200 0.143 0.000 2.251 675 E HA 0.107 4.457 4.350 -0.000 0.000 0.194 675 E C 0.651 177.364 176.600 0.187 0.000 0.964 675 E CA 0.197 56.738 56.400 0.234 0.000 0.868 675 E CB 0.111 29.745 29.700 -0.110 0.000 0.828 675 E HN 0.362 nan 8.360 nan 0.000 0.481 676 N N 0.895 119.512 118.700 -0.137 0.000 2.411 676 N HA -0.073 4.667 4.740 -0.000 0.000 0.259 676 N C 0.155 175.685 175.510 0.034 0.000 1.103 676 N CA -0.068 52.869 53.050 -0.188 0.000 0.954 676 N CB 0.351 38.402 38.487 -0.727 0.000 1.085 676 N HN 0.263 nan 8.380 nan 0.000 0.485 677 W N 3.808 125.141 121.300 0.056 0.000 2.350 677 W HA -0.193 4.467 4.660 -0.000 0.000 0.289 677 W C 1.189 177.789 176.519 0.135 0.000 1.215 677 W CA 2.019 59.422 57.345 0.097 0.000 1.236 677 W CB -0.114 29.369 29.460 0.037 0.000 1.130 677 W HN 0.633 nan 8.180 nan 0.000 0.541 678 T N -2.589 112.023 114.554 0.096 0.000 3.072 678 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 678 T C 0.228 175.017 174.700 0.148 0.000 1.127 678 T CA 0.234 62.392 62.100 0.096 0.000 1.107 678 T CB -0.674 68.330 68.868 0.228 0.000 0.910 678 T HN -0.051 nan 8.240 nan 0.000 0.513 679 W N 1.140 122.332 121.300 -0.181 0.000 2.272 679 W HA 0.737 5.397 4.660 -0.000 0.000 0.318 679 W C 1.486 177.882 176.519 -0.205 0.000 1.255 679 W CA -1.369 55.895 57.345 -0.135 0.000 1.200 679 W CB 0.511 29.936 29.460 -0.059 0.000 1.170 679 W HN 0.138 nan 8.180 nan 0.000 0.549 680 A N 2.994 125.819 122.820 0.008 0.000 1.908 680 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 680 A C 2.054 179.627 177.584 -0.019 0.000 1.181 680 A CA 1.866 53.875 52.037 -0.047 0.000 0.627 680 A CB -0.533 18.444 19.000 -0.038 0.000 0.818 680 A HN 0.725 nan 8.150 nan 0.000 0.445 681 K N -0.824 119.614 120.400 0.062 0.000 2.063 681 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 681 K C 2.013 178.574 176.600 -0.065 0.000 1.048 681 K CA 1.946 58.262 56.287 0.048 0.000 0.928 681 K CB -0.346 32.225 32.500 0.117 0.000 0.713 681 K HN 0.490 nan 8.250 nan 0.000 0.442 682 T N 1.098 115.647 114.554 -0.007 0.000 2.708 682 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 682 T C 1.802 176.460 174.700 -0.069 0.000 1.037 682 T CA 1.541 63.651 62.100 0.016 0.000 1.146 682 T CB -0.169 68.701 68.868 0.002 0.000 0.865 682 T HN 0.395 nan 8.240 nan 0.000 0.435 683 Q N 0.159 119.778 119.800 -0.302 0.000 2.172 683 Q HA 0.041 4.381 4.340 -0.000 0.000 0.200 683 Q C 2.736 178.666 176.000 -0.117 0.000 0.964 683 Q CA 1.061 56.673 55.803 -0.319 0.000 0.855 683 Q CB -0.352 28.133 28.738 -0.423 0.000 0.918 683 Q HN 0.602 nan 8.270 nan 0.000 0.444 684 G N 0.202 108.909 108.800 -0.154 0.000 2.418 684 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 684 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 684 G C 1.470 176.076 174.900 -0.490 0.000 1.158 684 G CA 0.820 45.830 45.100 -0.150 0.000 0.771 684 G HN 0.211 nan 8.290 nan 0.000 0.545 685 V N -0.197 119.254 119.914 -0.771 0.000 2.427 685 V HA -0.161 3.958 4.120 -0.000 0.000 0.248 685 V C 2.254 178.251 176.094 -0.162 0.000 1.051 685 V CA 1.634 63.486 62.300 -0.748 0.000 1.048 685 V CB -0.681 30.860 31.823 -0.469 0.000 0.666 685 V HN 0.487 nan 8.190 nan 0.000 0.456 686 Y N 1.998 122.251 120.300 -0.078 0.000 2.145 686 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 686 Y C 2.534 178.297 175.900 -0.228 0.000 1.145 686 Y CA 2.060 59.988 58.100 -0.287 0.000 1.148 686 Y CB -0.284 37.947 38.460 -0.382 0.000 0.981 686 Y HN 0.290 nan 8.280 nan 0.000 0.507 687 N N 0.217 118.908 118.700 -0.015 0.000 2.166 687 N HA -0.237 4.503 4.740 -0.000 0.000 0.186 687 N C 2.022 177.405 175.510 -0.211 0.000 1.019 687 N CA 1.794 54.807 53.050 -0.062 0.000 0.856 687 N CB -0.572 37.925 38.487 0.018 0.000 0.993 687 N HN 0.548 nan 8.380 nan 0.000 0.426 688 M N 0.633 120.062 119.600 -0.285 0.000 2.077 688 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 688 M C 1.689 177.531 176.300 -0.764 0.000 1.070 688 M CA 1.355 56.352 55.300 -0.507 0.000 1.125 688 M CB -0.034 32.254 32.600 -0.521 0.000 1.339 688 M HN -0.135 nan 8.290 nan 0.000 0.409 689 V N 0.852 120.404 119.914 -0.603 0.000 2.332 689 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 689 V C 2.552 178.440 176.094 -0.344 0.000 1.055 689 V CA 2.367 64.391 62.300 -0.461 0.000 1.038 689 V CB -1.099 30.592 31.823 -0.219 0.000 0.651 689 V HN 0.573 nan 8.190 nan 0.000 0.450 690 R N 0.214 120.460 120.500 -0.425 0.000 2.081 690 R HA -0.237 4.103 4.340 -0.000 0.000 0.235 690 R C 2.131 178.336 176.300 -0.159 0.000 1.131 690 R CA 2.270 58.172 56.100 -0.331 0.000 0.960 690 R CB -0.462 29.601 30.300 -0.395 0.000 0.856 690 R HN 0.627 nan 8.270 nan 0.000 0.436 691 D N -0.370 119.937 120.400 -0.154 0.000 2.097 691 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 691 D C 1.652 178.031 176.300 0.131 0.000 0.989 691 D CA 1.334 55.321 54.000 -0.023 0.000 0.827 691 D CB -0.105 40.676 40.800 -0.031 0.000 0.966 691 D HN 0.163 nan 8.370 nan 0.000 0.456 692 F N 1.095 120.966 119.950 -0.131 0.000 2.095 692 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 692 F C 2.327 178.059 175.800 -0.113 0.000 1.104 692 F CA 0.926 58.843 58.000 -0.138 0.000 1.232 692 F CB -0.828 38.041 39.000 -0.218 0.000 0.987 692 F HN 0.010 nan 8.300 nan 0.000 0.475 693 K N 0.469 120.917 120.400 0.081 0.000 2.057 693 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 693 K C 1.968 178.575 176.600 0.011 0.000 1.049 693 K CA 1.137 57.435 56.287 0.018 0.000 0.931 693 K CB -0.869 31.617 32.500 -0.023 0.000 0.714 693 K HN 0.431 nan 8.250 nan 0.000 0.440 694 Q N 0.318 120.124 119.800 0.009 0.000 2.084 694 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 694 Q C 1.856 177.864 176.000 0.014 0.000 0.978 694 Q CA 1.236 57.043 55.803 0.007 0.000 0.844 694 Q CB -0.068 28.672 28.738 0.004 0.000 0.898 694 Q HN 0.252 nan 8.270 nan 0.000 0.426 695 R N -0.507 120.009 120.500 0.026 0.000 2.310 695 R HA 0.090 4.430 4.340 -0.000 0.000 0.202 695 R C 0.643 176.937 176.300 -0.010 0.000 0.933 695 R CA 0.503 56.610 56.100 0.012 0.000 1.054 695 R CB 0.417 30.731 30.300 0.023 0.000 0.985 695 R HN 0.363 nan 8.270 nan 0.000 0.489 696 G N 1.156 109.950 108.800 -0.010 0.000 2.160 696 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 696 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 696 G C 0.079 174.943 174.900 -0.061 0.000 1.022 696 G CA -0.052 45.034 45.100 -0.024 0.000 0.741 696 G HN 0.142 nan 8.290 nan 0.000 0.508 697 V N 1.089 120.939 119.914 -0.106 0.000 2.488 697 V HA 0.333 4.453 4.120 -0.000 0.000 0.277 697 V C -1.393 174.600 176.094 -0.168 0.000 1.046 697 V CA -1.303 60.846 62.300 -0.252 0.000 0.986 697 V CB 1.327 32.737 31.823 -0.688 0.000 0.989 697 V HN 0.160 nan 8.190 nan 0.000 0.475 698 P HA 0.315 nan 4.420 nan 0.000 0.264 698 P C -0.555 176.742 177.300 -0.005 0.000 1.229 698 P CA 0.474 63.572 63.100 -0.003 0.000 0.780 698 P CB 0.198 31.936 31.700 0.064 0.000 0.808 699 I N 2.736 123.292 120.570 -0.024 0.000 2.667 699 I HA 0.205 4.375 4.170 -0.000 0.000 0.288 699 I C -0.455 175.684 176.117 0.037 0.000 1.267 699 I CA -0.338 60.918 61.300 -0.073 0.000 1.055 699 I CB 2.078 39.899 38.000 -0.299 0.000 1.294 699 I HN 0.154 nan 8.210 nan 0.000 0.429 700 D N 5.703 126.170 120.400 0.113 0.000 2.441 700 D HA 0.175 4.815 4.640 -0.000 0.000 0.210 700 D C 0.005 176.376 176.300 0.119 0.000 1.102 700 D CA 0.360 54.426 54.000 0.111 0.000 0.840 700 D CB 1.038 41.915 40.800 0.128 0.000 0.990 700 D HN 0.412 nan 8.370 nan 0.000 0.505 701 c N 0.120 118.802 118.600 0.136 0.000 3.307 701 c HA 0.615 5.185 4.570 -0.000 0.000 0.333 701 c C -1.790 172.365 174.090 0.109 0.000 1.291 701 c CA -0.449 55.959 56.329 0.131 0.000 1.273 701 c CB 1.236 43.831 42.510 0.141 0.000 1.580 701 c HN -0.091 nan 8.230 nan 0.000 0.481 702 V N 3.374 123.316 119.914 0.047 0.000 2.483 702 V HA 0.733 4.853 4.120 -0.000 0.000 0.297 702 V C 0.765 176.706 176.094 -0.256 0.000 1.027 702 V CA 0.365 62.577 62.300 -0.146 0.000 0.855 702 V CB 1.589 33.203 31.823 -0.349 0.000 0.995 702 V HN 1.277 nan 8.190 nan 0.000 0.424 703 G N 3.580 112.189 108.800 -0.319 0.000 2.319 703 G HA2 0.610 4.570 3.960 -0.000 0.000 0.308 703 G HA3 0.610 4.570 3.960 -0.000 0.000 0.308 703 G C -0.991 173.637 174.900 -0.454 0.000 1.117 703 G CA -0.255 44.697 45.100 -0.246 0.000 0.903 703 G HN 0.450 nan 8.290 nan 0.000 0.436 704 F N 1.719 121.604 119.950 -0.108 0.000 2.313 704 F HA 0.264 4.791 4.527 -0.000 0.000 0.369 704 F C 1.751 177.433 175.800 -0.196 0.000 1.109 704 F CA -0.584 57.356 58.000 -0.101 0.000 1.132 704 F CB 1.689 40.742 39.000 0.089 0.000 1.291 704 F HN 0.549 nan 8.300 nan 0.000 0.496 705 Q N 1.388 121.075 119.800 -0.189 0.000 2.096 705 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 705 Q C 0.732 176.384 176.000 -0.580 0.000 0.993 705 Q CA 1.788 57.344 55.803 -0.412 0.000 0.862 705 Q CB -0.187 28.333 28.738 -0.362 0.000 0.915 705 Q HN 0.769 nan 8.270 nan 0.000 0.416 706 S N -0.015 115.336 115.700 -0.583 0.000 3.858 706 S HA -0.109 4.361 4.470 -0.000 0.000 0.356 706 S C -0.798 173.149 174.600 -1.088 0.000 1.013 706 S CA 0.063 57.635 58.200 -1.047 0.000 1.083 706 S CB -1.585 61.228 63.200 -0.644 0.000 0.883 706 S HN 0.405 nan 8.310 nan 0.000 0.475 707 H N 0.682 119.389 119.070 -0.604 0.000 2.914 707 H HA 0.325 4.881 4.556 -0.000 0.000 0.264 707 H C -0.031 175.120 175.328 -0.295 0.000 1.433 707 H CA -0.169 55.718 56.048 -0.269 0.000 1.342 707 H CB -0.277 29.474 29.762 -0.019 0.000 1.582 707 H HN 0.273 nan 8.280 nan 0.000 0.525 708 F N 3.129 123.111 119.950 0.053 0.000 2.404 708 F HA 0.162 4.689 4.527 -0.000 0.000 0.345 708 F C 0.830 176.644 175.800 0.024 0.000 1.110 708 F CA -0.670 57.330 58.000 0.000 0.000 1.130 708 F CB 0.794 39.755 39.000 -0.065 0.000 1.129 708 F HN 0.523 nan 8.300 nan 0.000 0.500 709 N N -1.808 117.030 118.700 0.230 0.000 3.243 709 N HA 0.251 4.991 4.740 -0.000 0.000 0.280 709 N C 0.138 175.724 175.510 0.125 0.000 1.545 709 N CA -0.403 52.730 53.050 0.138 0.000 0.854 709 N CB 0.467 39.006 38.487 0.086 0.000 1.612 709 N HN 0.185 nan 8.380 nan 0.000 0.577 710 S N -2.274 113.481 115.700 0.092 0.000 2.474 710 S HA 0.016 4.486 4.470 -0.000 0.000 0.235 710 S C 1.643 176.311 174.600 0.112 0.000 0.997 710 S CA 0.932 59.186 58.200 0.088 0.000 0.949 710 S CB -1.184 62.055 63.200 0.065 0.000 0.766 710 S HN 0.768 nan 8.310 nan 0.000 0.517 711 G N 1.351 110.226 108.800 0.124 0.000 2.403 711 G HA2 0.134 4.094 3.960 -0.000 0.000 0.216 711 G HA3 0.134 4.094 3.960 -0.000 0.000 0.216 711 G C 0.608 175.658 174.900 0.249 0.000 1.154 711 G CA 0.576 45.771 45.100 0.159 0.000 0.784 711 G HN 0.954 nan 8.290 nan 0.000 0.538 712 S N 0.768 116.606 115.700 0.230 0.000 2.356 712 S HA 0.490 4.959 4.470 -0.000 0.000 0.171 712 S C -3.019 171.682 174.600 0.169 0.000 1.399 712 S CA -1.254 57.081 58.200 0.225 0.000 1.225 712 S CB 2.623 65.929 63.200 0.177 0.000 1.271 712 S HN 0.128 nan 8.310 nan 0.000 0.427 713 P HA 0.135 nan 4.420 nan 0.000 0.274 713 P C -0.314 176.917 177.300 -0.114 0.000 1.237 713 P CA -0.337 62.800 63.100 0.061 0.000 0.793 713 P CB 0.478 32.204 31.700 0.042 0.000 0.977 714 Y N 2.291 122.275 120.300 -0.526 0.000 2.578 714 Y HA 0.143 4.693 4.550 -0.000 0.000 0.339 714 Y C 0.069 175.699 175.900 -0.450 0.000 1.231 714 Y CA 0.369 57.852 58.100 -1.030 0.000 1.461 714 Y CB 0.211 37.951 38.460 -1.200 0.000 1.323 714 Y HN 0.346 nan 8.280 nan 0.000 0.590 715 N N 2.498 120.438 118.700 -1.266 0.000 2.295 715 N HA 0.086 4.826 4.740 -0.000 0.000 0.293 715 N C 0.199 175.067 175.510 -1.070 0.000 1.040 715 N CA 0.180 52.726 53.050 -0.840 0.000 0.840 715 N CB 2.019 40.280 38.487 -0.376 0.000 1.468 715 N HN 0.816 nan 8.380 nan 0.000 0.478 716 S N 2.492 117.803 115.700 -0.647 0.000 2.440 716 S HA -0.230 4.240 4.470 -0.000 0.000 0.238 716 S C 1.155 175.674 174.600 -0.134 0.000 1.010 716 S CA 1.345 59.372 58.200 -0.289 0.000 0.972 716 S CB -0.572 62.592 63.200 -0.060 0.000 0.774 716 S HN 0.781 nan 8.310 nan 0.000 0.501 717 N N 0.914 119.540 118.700 -0.123 0.000 2.575 717 N HA -0.032 4.708 4.740 -0.000 0.000 0.192 717 N C 0.878 176.423 175.510 0.059 0.000 1.200 717 N CA 0.203 53.244 53.050 -0.014 0.000 0.897 717 N CB -0.930 37.585 38.487 0.046 0.000 0.990 717 N HN 0.440 nan 8.380 nan 0.000 0.449 718 F N 1.490 121.344 119.950 -0.160 0.000 2.234 718 F HA 0.110 4.637 4.527 0.000 0.000 0.299 718 F C 2.273 178.036 175.800 -0.060 0.000 1.087 718 F CA 0.675 58.621 58.000 -0.089 0.000 1.340 718 F CB -0.244 38.723 39.000 -0.054 0.000 1.031 718 F HN 0.093 nan 8.300 nan 0.000 0.500 719 R N -0.086 120.347 120.500 -0.111 0.000 2.096 719 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 719 R C 2.308 178.479 176.300 -0.215 0.000 1.127 719 R CA 2.064 58.032 56.100 -0.219 0.000 0.968 719 R CB -0.603 29.642 30.300 -0.091 0.000 0.861 719 R HN 0.467 nan 8.270 nan 0.000 0.440 720 T N -2.620 111.845 114.554 -0.148 0.000 2.867 720 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 720 T C 1.795 176.379 174.700 -0.193 0.000 1.057 720 T CA 1.660 63.645 62.100 -0.191 0.000 1.136 720 T CB -0.394 68.339 68.868 -0.225 0.000 0.874 720 T HN 0.168 nan 8.240 nan 0.000 0.466 721 T N 2.561 117.082 114.554 -0.055 0.000 2.708 721 T HA 0.091 4.441 4.350 -0.000 0.000 0.266 721 T C 1.895 176.641 174.700 0.076 0.000 1.037 721 T CA 1.431 63.642 62.100 0.185 0.000 1.146 721 T CB -0.517 68.555 68.868 0.339 0.000 0.865 721 T HN 0.318 nan 8.240 nan 0.000 0.435 722 L N 0.748 121.767 121.223 -0.340 0.000 2.046 722 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 722 L C 2.910 179.728 176.870 -0.087 0.000 1.077 722 L CA 1.455 56.070 54.840 -0.375 0.000 0.747 722 L CB -0.688 41.002 42.059 -0.615 0.000 0.896 722 L HN 0.341 nan 8.230 nan 0.000 0.432 723 Q N -0.231 119.496 119.800 -0.122 0.000 2.084 723 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 723 Q C 2.060 178.041 176.000 -0.032 0.000 0.978 723 Q CA 1.395 57.149 55.803 -0.081 0.000 0.844 723 Q CB -0.204 28.458 28.738 -0.127 0.000 0.898 723 Q HN 0.503 nan 8.270 nan 0.000 0.426 724 N N 0.407 119.068 118.700 -0.065 0.000 2.043 724 N HA -0.141 4.599 4.740 -0.000 0.000 0.193 724 N C 1.578 177.189 175.510 0.168 0.000 1.037 724 N CA 1.292 54.293 53.050 -0.081 0.000 0.851 724 N CB -0.438 37.790 38.487 -0.431 0.000 1.027 724 N HN 0.171 nan 8.380 nan 0.000 0.422 725 F N 1.414 121.519 119.950 0.258 0.000 2.146 725 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 725 F C 2.423 178.298 175.800 0.124 0.000 1.096 725 F CA 0.960 59.117 58.000 0.262 0.000 1.275 725 F CB -0.654 38.572 39.000 0.378 0.000 1.008 725 F HN 0.014 nan 8.300 nan 0.000 0.480 726 A N 0.173 123.148 122.820 0.259 0.000 1.917 726 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 726 A C 2.364 179.998 177.584 0.083 0.000 1.182 726 A CA 1.896 54.014 52.037 0.135 0.000 0.633 726 A CB -1.343 17.696 19.000 0.064 0.000 0.819 726 A HN 0.321 nan 8.150 nan 0.000 0.448 727 A N -0.708 122.150 122.820 0.065 0.000 2.125 727 A HA 0.083 4.403 4.320 -0.000 0.000 0.219 727 A C 1.930 179.527 177.584 0.021 0.000 1.156 727 A CA 1.162 53.217 52.037 0.031 0.000 0.671 727 A CB -0.499 18.510 19.000 0.015 0.000 0.794 727 A HN 0.493 nan 8.150 nan 0.000 0.459 728 L N -1.453 119.780 121.223 0.016 0.000 2.552 728 L HA 0.111 4.451 4.340 -0.000 0.000 0.227 728 L C 1.591 178.455 176.870 -0.011 0.000 1.146 728 L CA 0.660 55.472 54.840 -0.046 0.000 0.858 728 L CB -0.214 41.752 42.059 -0.155 0.000 0.969 728 L HN 0.596 nan 8.230 nan 0.000 0.451 729 G N 0.651 109.465 108.800 0.024 0.000 2.141 729 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.195 729 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.195 729 G C -0.026 174.901 174.900 0.046 0.000 1.012 729 G CA 0.010 45.127 45.100 0.028 0.000 0.696 729 G HN 0.214 nan 8.290 nan 0.000 0.508 730 V N -3.052 116.907 119.914 0.074 0.000 2.914 730 V HA 0.858 4.978 4.120 -0.000 0.000 0.314 730 V C -0.189 175.974 176.094 0.114 0.000 1.084 730 V CA -1.549 60.807 62.300 0.094 0.000 0.963 730 V CB 2.121 34.011 31.823 0.111 0.000 1.025 730 V HN 0.041 nan 8.190 nan 0.000 0.432 731 D N 1.582 122.046 120.400 0.108 0.000 2.358 731 D HA 0.574 5.214 4.640 -0.000 0.000 0.244 731 D C 0.006 176.389 176.300 0.139 0.000 1.163 731 D CA 0.150 54.214 54.000 0.107 0.000 0.945 731 D CB 2.068 42.927 40.800 0.099 0.000 1.152 731 D HN 0.963 nan 8.370 nan 0.000 0.451 732 V N -2.933 117.061 119.914 0.134 0.000 2.962 732 V HA 0.937 5.057 4.120 -0.000 0.000 0.313 732 V C -0.969 175.212 176.094 0.145 0.000 1.099 732 V CA -0.932 61.488 62.300 0.199 0.000 0.971 732 V CB 1.582 33.545 31.823 0.233 0.000 1.028 732 V HN 0.687 nan 8.190 nan 0.000 0.430 733 A N 3.751 126.693 122.820 0.204 0.000 2.520 733 A HA 0.845 5.165 4.320 -0.000 0.000 0.298 733 A C -0.947 176.748 177.584 0.184 0.000 1.051 733 A CA -0.676 51.442 52.037 0.135 0.000 0.690 733 A CB 1.550 20.641 19.000 0.151 0.000 1.281 733 A HN 0.979 nan 8.150 nan 0.000 0.402 734 I N 2.855 123.487 120.570 0.104 0.000 2.301 734 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 734 I C 1.514 177.641 176.117 0.017 0.000 1.046 734 I CA 0.109 61.473 61.300 0.107 0.000 1.282 734 I CB 1.453 39.507 38.000 0.090 0.000 1.409 734 I HN 0.913 nan 8.210 nan 0.000 0.484 735 T N 0.942 115.474 114.554 -0.037 0.000 3.040 735 T HA 0.158 4.508 4.350 -0.000 0.000 0.252 735 T C 0.822 175.434 174.700 -0.145 0.000 1.064 735 T CA 0.287 62.334 62.100 -0.089 0.000 1.110 735 T CB 0.111 68.889 68.868 -0.149 0.000 0.921 735 T HN 0.580 nan 8.240 nan 0.000 0.480 736 E N 1.001 121.009 120.200 -0.319 0.000 3.843 736 E HA 0.316 4.666 4.350 -0.000 0.000 0.189 736 E C -1.046 175.325 176.600 -0.382 0.000 1.013 736 E CA -0.510 55.651 56.400 -0.398 0.000 1.395 736 E CB 0.689 29.697 29.700 -1.153 0.000 1.136 736 E HN 0.211 nan 8.360 nan 0.000 0.444 737 L N 3.093 124.226 121.223 -0.150 0.000 2.559 737 L HA 0.072 4.412 4.340 -0.000 0.000 0.274 737 L C -0.671 176.294 176.870 0.158 0.000 1.205 737 L CA 0.772 55.574 54.840 -0.065 0.000 0.907 737 L CB 0.005 42.095 42.059 0.052 0.000 1.153 737 L HN 0.180 nan 8.230 nan 0.000 0.490 738 D N 4.085 124.569 120.400 0.139 0.000 2.836 738 D HA 0.429 5.069 4.640 -0.000 0.000 0.215 738 D C -1.009 175.391 176.300 0.165 0.000 1.255 738 D CA -0.333 53.847 54.000 0.300 0.000 0.822 738 D CB 0.370 41.458 40.800 0.480 0.000 1.656 738 D HN 0.386 nan 8.370 nan 0.000 0.511 739 I N 0.976 121.616 120.570 0.116 0.000 2.418 739 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 739 I C 0.016 176.207 176.117 0.123 0.000 1.008 739 I CA -0.953 60.381 61.300 0.056 0.000 1.104 739 I CB 2.044 39.908 38.000 -0.226 0.000 1.264 739 I HN 0.396 nan 8.210 nan 0.000 0.438 740 Q N 5.283 125.152 119.800 0.114 0.000 2.239 740 Q HA 0.143 4.483 4.340 -0.000 0.000 0.286 740 Q C 1.103 177.153 176.000 0.082 0.000 1.102 740 Q CA 1.429 57.285 55.803 0.089 0.000 0.936 740 Q CB 0.323 29.101 28.738 0.066 0.000 1.127 740 Q HN 1.025 nan 8.270 nan 0.000 0.380 741 G N 3.218 112.072 108.800 0.089 0.000 2.258 741 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.233 741 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.233 741 G C 0.490 175.455 174.900 0.109 0.000 1.006 741 G CA 0.100 45.246 45.100 0.076 0.000 0.620 741 G HN 1.855 nan 8.290 nan 0.000 0.511 742 A N -0.934 121.992 122.820 0.178 0.000 2.791 742 A HA 0.103 4.423 4.320 -0.000 0.000 0.292 742 A C 1.282 179.025 177.584 0.265 0.000 1.487 742 A CA 1.807 54.042 52.037 0.329 0.000 0.760 742 A CB -2.064 17.102 19.000 0.277 0.000 1.031 742 A HN 2.493 nan 8.150 nan 0.000 0.503 743 S N -0.044 115.746 115.700 0.150 0.000 2.575 743 S HA 0.280 4.750 4.470 -0.000 0.000 0.295 743 S C 1.575 176.265 174.600 0.151 0.000 1.267 743 S CA 0.519 58.773 58.200 0.091 0.000 1.074 743 S CB 0.453 63.668 63.200 0.026 0.000 0.829 743 S HN 1.110 nan 8.310 nan 0.000 0.497 744 S N 4.210 119.971 115.700 0.102 0.000 2.368 744 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 744 S C 2.186 176.850 174.600 0.108 0.000 1.030 744 S CA 1.606 59.880 58.200 0.122 0.000 0.999 744 S CB -0.408 62.858 63.200 0.111 0.000 0.844 744 S HN 0.803 nan 8.310 nan 0.000 0.459 745 S N 1.234 116.970 115.700 0.060 0.000 2.368 745 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 745 S C 2.147 176.716 174.600 -0.051 0.000 1.029 745 S CA 1.504 59.718 58.200 0.023 0.000 0.988 745 S CB -0.661 62.551 63.200 0.021 0.000 0.838 745 S HN 0.593 nan 8.310 nan 0.000 0.462 746 T N 0.863 115.359 114.554 -0.097 0.000 2.777 746 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 746 T C 1.516 176.018 174.700 -0.331 0.000 1.040 746 T CA 1.145 63.057 62.100 -0.313 0.000 1.141 746 T CB -0.421 68.277 68.868 -0.283 0.000 0.868 746 T HN 0.334 nan 8.240 nan 0.000 0.444 747 Y N 1.538 121.767 120.300 -0.119 0.000 2.181 747 Y HA 0.028 4.578 4.550 -0.000 0.000 0.288 747 Y C 2.693 178.561 175.900 -0.053 0.000 1.146 747 Y CA 0.612 58.684 58.100 -0.047 0.000 1.164 747 Y CB -0.742 37.727 38.460 0.014 0.000 0.982 747 Y HN 0.203 nan 8.280 nan 0.000 0.515 748 A N -0.459 122.422 122.820 0.101 0.000 1.930 748 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 748 A C 2.410 179.990 177.584 -0.007 0.000 1.175 748 A CA 1.612 53.678 52.037 0.050 0.000 0.627 748 A CB -1.159 17.864 19.000 0.038 0.000 0.815 748 A HN 0.397 nan 8.150 nan 0.000 0.443 749 A N -0.520 122.237 122.820 -0.105 0.000 1.898 749 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 749 A C 2.189 179.685 177.584 -0.145 0.000 1.181 749 A CA 1.700 53.647 52.037 -0.151 0.000 0.620 749 A CB -0.824 17.997 19.000 -0.299 0.000 0.819 749 A HN 0.374 nan 8.150 nan 0.000 0.442 750 V N -0.234 119.528 119.914 -0.254 0.000 2.427 750 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 750 V C 2.707 178.867 176.094 0.109 0.000 1.051 750 V CA 2.380 64.668 62.300 -0.021 0.000 1.048 750 V CB -1.278 30.527 31.823 -0.030 0.000 0.666 750 V HN 0.593 nan 8.190 nan 0.000 0.456 751 T N 0.445 115.057 114.554 0.097 0.000 2.708 751 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 751 T C 1.843 176.586 174.700 0.071 0.000 1.037 751 T CA 1.665 63.840 62.100 0.124 0.000 1.146 751 T CB -0.377 68.580 68.868 0.148 0.000 0.865 751 T HN 0.424 nan 8.240 nan 0.000 0.435 752 N N 1.288 120.017 118.700 0.048 0.000 2.244 752 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 752 N C 1.517 177.040 175.510 0.021 0.000 1.016 752 N CA 0.858 53.926 53.050 0.031 0.000 0.866 752 N CB -0.349 38.154 38.487 0.026 0.000 0.980 752 N HN 0.387 nan 8.380 nan 0.000 0.430 753 D N 0.412 120.837 120.400 0.042 0.000 2.097 753 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 753 D C 2.032 178.285 176.300 -0.077 0.000 0.989 753 D CA 0.588 54.587 54.000 -0.002 0.000 0.827 753 D CB -0.502 40.337 40.800 0.065 0.000 0.966 753 D HN 0.204 nan 8.370 nan 0.000 0.456 754 c N 0.832 119.406 118.600 -0.044 0.000 2.429 754 c HA -0.062 4.508 4.570 -0.000 0.000 0.277 754 c C 2.461 176.515 174.090 -0.061 0.000 1.262 754 c CA 0.241 56.525 56.329 -0.076 0.000 1.733 754 c CB -1.130 41.356 42.510 -0.039 0.000 2.010 754 c HN 0.270 nan 8.230 nan 0.000 0.483 755 L N 1.007 122.214 121.223 -0.028 0.000 2.465 755 L HA 0.021 4.361 4.340 -0.000 0.000 0.224 755 L C 2.664 179.517 176.870 -0.028 0.000 1.145 755 L CA 1.677 56.505 54.840 -0.021 0.000 0.834 755 L CB -1.450 40.609 42.059 0.000 0.000 0.944 755 L HN 0.533 nan 8.230 nan 0.000 0.451 756 A N -0.801 121.995 122.820 -0.040 0.000 2.132 756 A HA 0.117 4.436 4.320 -0.000 0.000 0.213 756 A C 0.946 178.495 177.584 -0.057 0.000 1.154 756 A CA 0.187 52.198 52.037 -0.044 0.000 0.753 756 A CB 0.180 19.153 19.000 -0.046 0.000 0.826 756 A HN 0.105 nan 8.150 nan 0.000 0.469 757 V N 1.595 121.466 119.914 -0.072 0.000 2.313 757 V HA 0.150 4.270 4.120 -0.000 0.000 0.278 757 V C 1.453 177.517 176.094 -0.049 0.000 1.017 757 V CA 0.223 62.480 62.300 -0.072 0.000 0.823 757 V CB 0.872 32.629 31.823 -0.110 0.000 1.010 757 V HN 0.589 nan 8.190 nan 0.000 0.443 758 S N 4.571 120.252 115.700 -0.032 0.000 2.402 758 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 758 S C 1.555 176.148 174.600 -0.011 0.000 1.030 758 S CA 1.023 59.212 58.200 -0.019 0.000 1.003 758 S CB -0.228 62.966 63.200 -0.010 0.000 0.813 758 S HN 0.673 nan 8.310 nan 0.000 0.477 759 R N 0.173 120.669 120.500 -0.007 0.000 2.313 759 R HA 0.187 4.527 4.340 -0.000 0.000 0.199 759 R C 0.286 176.590 176.300 0.006 0.000 0.958 759 R CA 0.075 56.183 56.100 0.013 0.000 1.047 759 R CB -0.904 29.417 30.300 0.034 0.000 0.955 759 R HN 0.496 nan 8.270 nan 0.000 0.481 760 c N 1.980 120.562 118.600 -0.030 0.000 2.416 760 c HA 0.214 4.784 4.570 -0.000 0.000 0.355 760 c C 2.041 176.079 174.090 -0.087 0.000 1.211 760 c CA -0.660 55.636 56.329 -0.055 0.000 1.699 760 c CB -1.175 41.278 42.510 -0.094 0.000 2.310 760 c HN 0.455 nan 8.230 nan 0.000 0.539 761 L N 5.297 126.474 121.223 -0.077 0.000 2.131 761 L HA 0.189 4.529 4.340 -0.000 0.000 0.210 761 L C 1.583 178.142 176.870 -0.519 0.000 1.092 761 L CA 1.325 56.090 54.840 -0.125 0.000 0.759 761 L CB -0.738 41.365 42.059 0.073 0.000 0.903 761 L HN 0.935 nan 8.230 nan 0.000 0.435 762 G N -0.861 107.533 108.800 -0.677 0.000 2.317 762 G HA2 0.399 4.359 3.960 -0.000 0.000 0.293 762 G HA3 0.399 4.359 3.960 -0.000 0.000 0.293 762 G C -1.822 172.692 174.900 -0.643 0.000 1.287 762 G CA -0.767 43.695 45.100 -1.063 0.000 0.850 762 G HN -0.093 nan 8.290 nan 0.000 0.515 763 I N 0.353 120.570 120.570 -0.589 0.000 2.533 763 I HA 0.539 4.709 4.170 -0.000 0.000 0.290 763 I C -0.534 175.298 176.117 -0.475 0.000 1.056 763 I CA -0.646 60.380 61.300 -0.457 0.000 1.057 763 I CB 2.744 40.385 38.000 -0.599 0.000 1.240 763 I HN 0.382 nan 8.210 nan 0.000 0.423 764 T N 5.226 119.658 114.554 -0.202 0.000 2.812 764 T HA 0.449 4.799 4.350 -0.000 0.000 0.282 764 T C -0.391 174.284 174.700 -0.043 0.000 0.990 764 T CA -0.534 61.498 62.100 -0.113 0.000 0.960 764 T CB 1.643 70.527 68.868 0.026 0.000 0.948 764 T HN 0.379 nan 8.240 nan 0.000 0.438 765 V N 1.275 121.192 119.914 0.005 0.000 2.481 765 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 765 V C 0.182 176.378 176.094 0.169 0.000 1.042 765 V CA -1.116 61.294 62.300 0.183 0.000 0.928 765 V CB 1.280 33.311 31.823 0.348 0.000 0.986 765 V HN 1.003 nan 8.190 nan 0.000 0.462 766 W N 5.604 126.914 121.300 0.017 0.000 1.564 766 W HA 0.542 5.202 4.660 -0.000 0.000 0.480 766 W C 0.576 177.134 176.519 0.064 0.000 0.699 766 W CA 0.774 58.113 57.345 -0.010 0.000 1.985 766 W CB 0.009 29.484 29.460 0.026 0.000 1.738 766 W HN 1.261 nan 8.180 nan 0.000 0.218 767 G N 0.356 109.068 108.800 -0.146 0.000 2.362 767 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.656 767 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.656 767 G C -0.544 174.364 174.900 0.014 0.000 1.376 767 G CA -0.663 44.388 45.100 -0.082 0.000 0.971 767 G HN 0.081 nan 8.290 nan 0.000 0.636 768 V N 0.548 120.493 119.914 0.051 0.000 2.398 768 V HA 0.287 4.407 4.120 -0.000 0.000 0.236 768 V C 1.558 177.781 176.094 0.216 0.000 1.054 768 V CA 1.607 63.956 62.300 0.083 0.000 1.060 768 V CB -0.456 31.244 31.823 -0.205 0.000 0.707 768 V HN 0.705 nan 8.190 nan 0.000 0.480 769 R N 0.535 121.153 120.500 0.198 0.000 2.720 769 R HA 0.307 4.647 4.340 -0.000 0.000 0.272 769 R C 0.608 177.030 176.300 0.203 0.000 0.991 769 R CA -0.648 55.587 56.100 0.225 0.000 1.010 769 R CB 0.815 31.219 30.300 0.173 0.000 1.141 769 R HN 0.151 nan 8.270 nan 0.000 0.494 770 D N 0.624 121.136 120.400 0.186 0.000 2.182 770 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 770 D C 1.624 178.003 176.300 0.131 0.000 0.986 770 D CA 2.050 56.145 54.000 0.159 0.000 0.847 770 D CB -0.117 40.758 40.800 0.125 0.000 0.942 770 D HN 0.687 nan 8.370 nan 0.000 0.467 771 T N -1.896 112.725 114.554 0.112 0.000 3.072 771 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 771 T C 1.117 175.866 174.700 0.083 0.000 1.127 771 T CA 0.648 62.798 62.100 0.084 0.000 1.107 771 T CB 0.097 69.003 68.868 0.064 0.000 0.910 771 T HN -0.031 nan 8.240 nan 0.000 0.513 772 D N 1.277 121.744 120.400 0.112 0.000 2.354 772 D HA 0.134 4.774 4.640 -0.000 0.000 0.209 772 D C 0.909 177.288 176.300 0.131 0.000 1.015 772 D CA 0.152 54.211 54.000 0.097 0.000 0.867 772 D CB 0.125 41.016 40.800 0.152 0.000 0.933 772 D HN 0.435 nan 8.370 nan 0.000 0.520 773 S N 1.269 117.080 115.700 0.185 0.000 2.562 773 S HA 0.015 4.485 4.470 -0.000 0.000 0.281 773 S C 1.329 176.133 174.600 0.340 0.000 1.333 773 S CA -0.780 57.602 58.200 0.303 0.000 1.052 773 S CB 0.554 63.932 63.200 0.297 0.000 0.884 773 S HN 0.330 nan 8.310 nan 0.000 0.506 774 W N 5.102 126.480 121.300 0.130 0.000 2.611 774 W HA 0.125 4.785 4.660 0.000 0.000 0.251 774 W C 0.338 176.903 176.519 0.077 0.000 1.265 774 W CA 0.066 57.477 57.345 0.111 0.000 1.295 774 W CB -0.832 28.730 29.460 0.169 0.000 1.129 774 W HN 0.642 nan 8.180 nan 0.000 0.630 775 R N 1.357 121.725 120.500 -0.220 0.000 2.795 775 R HA 0.092 4.432 4.340 -0.000 0.000 0.320 775 R C 1.595 177.846 176.300 -0.082 0.000 1.223 775 R CA 0.486 56.380 56.100 -0.343 0.000 1.305 775 R CB 0.343 30.239 30.300 -0.672 0.000 1.318 775 R HN 0.041 nan 8.270 nan 0.000 0.636 776 S N -0.848 114.856 115.700 0.005 0.000 2.419 776 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 776 S C 2.000 176.614 174.600 0.023 0.000 1.019 776 S CA 1.315 59.542 58.200 0.046 0.000 0.982 776 S CB -0.187 63.047 63.200 0.056 0.000 0.789 776 S HN 0.560 nan 8.310 nan 0.000 0.490 777 G N 1.403 110.196 108.800 -0.012 0.000 2.470 777 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.220 777 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.220 777 G C 0.884 175.782 174.900 -0.003 0.000 1.121 777 G CA 0.873 45.967 45.100 -0.010 0.000 0.766 777 G HN 0.522 nan 8.290 nan 0.000 0.553 778 D N 0.410 120.805 120.400 -0.009 0.000 2.340 778 D HA 0.053 4.693 4.640 -0.000 0.000 0.217 778 D C 1.408 177.742 176.300 0.057 0.000 1.081 778 D CA 0.940 54.948 54.000 0.013 0.000 0.842 778 D CB -0.204 40.591 40.800 -0.007 0.000 0.934 778 D HN 0.348 nan 8.370 nan 0.000 0.511 779 T N -0.129 114.464 114.554 0.065 0.000 3.213 779 T HA -0.155 4.195 4.350 -0.000 0.000 0.427 779 T C -1.780 173.002 174.700 0.136 0.000 0.772 779 T CA 0.159 62.315 62.100 0.092 0.000 2.150 779 T CB -1.010 67.897 68.868 0.065 0.000 1.655 779 T HN 0.158 nan 8.240 nan 0.000 0.584 780 P HA 0.358 nan 4.420 nan 0.000 0.262 780 P C 0.655 178.180 177.300 0.376 0.000 1.304 780 P CA -0.312 62.943 63.100 0.257 0.000 0.859 780 P CB 0.423 32.263 31.700 0.232 0.000 1.310 781 L N -0.941 120.469 121.223 0.311 0.000 2.687 781 L HA 0.394 4.734 4.340 -0.000 0.000 0.252 781 L C 1.872 178.842 176.870 0.167 0.000 1.115 781 L CA -1.040 53.992 54.840 0.320 0.000 0.893 781 L CB 0.360 42.606 42.059 0.312 0.000 1.670 781 L HN -0.298 nan 8.230 nan 0.000 0.531 782 L N -0.769 120.537 121.223 0.138 0.000 2.585 782 L HA 0.259 4.599 4.340 -0.000 0.000 0.226 782 L C -0.619 176.107 176.870 -0.240 0.000 1.113 782 L CA 0.207 54.993 54.840 -0.090 0.000 0.876 782 L CB 0.131 42.126 42.059 -0.106 0.000 1.072 782 L HN 0.223 nan 8.230 nan 0.000 0.468 783 F N -0.867 119.129 119.950 0.075 0.000 2.563 783 F HA 0.392 4.919 4.527 -0.000 0.000 0.316 783 F C 0.444 176.262 175.800 0.030 0.000 1.076 783 F CA -1.018 56.998 58.000 0.026 0.000 0.921 783 F CB 1.140 40.155 39.000 0.025 0.000 1.209 783 F HN -0.180 nan 8.300 nan 0.000 0.462 784 N N 0.316 119.123 118.700 0.178 0.000 2.408 784 N HA 0.170 4.910 4.740 -0.000 0.000 0.260 784 N C 1.118 176.698 175.510 0.117 0.000 1.242 784 N CA 0.388 53.501 53.050 0.104 0.000 0.959 784 N CB 1.073 39.582 38.487 0.037 0.000 1.201 784 N HN 0.882 nan 8.380 nan 0.000 0.511 785 G N -0.011 108.837 108.800 0.081 0.000 2.448 785 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 785 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 785 G C 0.724 175.659 174.900 0.057 0.000 1.127 785 G CA 0.837 45.980 45.100 0.072 0.000 0.766 785 G HN 0.704 nan 8.290 nan 0.000 0.552 786 D N -0.806 119.621 120.400 0.045 0.000 2.349 786 D HA 0.221 4.861 4.640 -0.000 0.000 0.224 786 D C 1.722 178.043 176.300 0.035 0.000 1.029 786 D CA 0.663 54.680 54.000 0.029 0.000 0.879 786 D CB -0.483 40.324 40.800 0.011 0.000 0.906 786 D HN 0.470 nan 8.370 nan 0.000 0.528 787 G N 0.147 108.987 108.800 0.067 0.000 2.175 787 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 787 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 787 G C 0.394 175.386 174.900 0.154 0.000 0.982 787 G CA 0.352 45.498 45.100 0.078 0.000 0.641 787 G HN 0.837 nan 8.290 nan 0.000 0.527 788 S N 0.167 115.924 115.700 0.096 0.000 2.576 788 S HA 0.579 5.049 4.470 -0.000 0.000 0.276 788 S C 0.307 174.902 174.600 -0.007 0.000 1.339 788 S CA -0.175 58.046 58.200 0.034 0.000 1.039 788 S CB 1.498 64.676 63.200 -0.036 0.000 0.902 788 S HN 0.467 nan 8.310 nan 0.000 0.516 789 K N 2.071 122.359 120.400 -0.188 0.000 2.401 789 K HA 0.176 4.496 4.320 -0.000 0.000 0.278 789 K C 0.180 176.598 176.600 -0.303 0.000 1.018 789 K CA -0.026 55.944 56.287 -0.529 0.000 0.981 789 K CB 0.494 32.574 32.500 -0.699 0.000 0.933 789 K HN 0.571 nan 8.250 nan 0.000 0.477 790 K N 0.809 121.034 120.400 -0.292 0.000 2.109 790 K HA 0.227 4.547 4.320 -0.000 0.000 0.243 790 K C 1.140 177.695 176.600 -0.075 0.000 1.006 790 K CA -0.384 55.816 56.287 -0.146 0.000 0.917 790 K CB 0.942 33.374 32.500 -0.114 0.000 1.081 790 K HN 0.610 nan 8.250 nan 0.000 0.468 791 A N 1.082 123.886 122.820 -0.027 0.000 1.940 791 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 791 A C 2.159 179.770 177.584 0.045 0.000 1.176 791 A CA 2.316 54.389 52.037 0.061 0.000 0.631 791 A CB -1.011 18.030 19.000 0.069 0.000 0.814 791 A HN 0.787 nan 8.150 nan 0.000 0.446 792 A N -1.632 121.177 122.820 -0.019 0.000 1.972 792 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 792 A C 2.058 179.526 177.584 -0.193 0.000 1.169 792 A CA 1.618 53.607 52.037 -0.079 0.000 0.635 792 A CB -0.740 18.175 19.000 -0.142 0.000 0.810 792 A HN 0.783 nan 8.150 nan 0.000 0.446 793 Y N 1.190 121.299 120.300 -0.319 0.000 2.114 793 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 793 Y C 2.586 178.338 175.900 -0.247 0.000 1.143 793 Y CA 2.486 60.357 58.100 -0.381 0.000 1.135 793 Y CB -0.782 37.349 38.460 -0.548 0.000 0.980 793 Y HN 0.285 nan 8.280 nan 0.000 0.499 794 T N 0.828 115.402 114.554 0.032 0.000 2.759 794 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 794 T C 2.053 176.699 174.700 -0.090 0.000 1.042 794 T CA 1.359 63.460 62.100 0.001 0.000 1.140 794 T CB -0.722 68.193 68.868 0.079 0.000 0.864 794 T HN 0.521 nan 8.240 nan 0.000 0.455 795 A N 0.760 123.546 122.820 -0.056 0.000 1.930 795 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 795 A C 2.557 180.095 177.584 -0.076 0.000 1.175 795 A CA 1.062 53.085 52.037 -0.023 0.000 0.627 795 A CB -0.793 18.236 19.000 0.048 0.000 0.815 795 A HN 0.364 nan 8.150 nan 0.000 0.443 796 V N -0.315 119.500 119.914 -0.166 0.000 2.307 796 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 796 V C 2.466 178.411 176.094 -0.249 0.000 1.045 796 V CA 1.817 64.016 62.300 -0.169 0.000 1.024 796 V CB -0.735 30.936 31.823 -0.254 0.000 0.651 796 V HN 0.578 nan 8.190 nan 0.000 0.449 797 L N 1.047 122.018 121.223 -0.421 0.000 2.012 797 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 797 L C 2.190 178.956 176.870 -0.173 0.000 1.073 797 L CA 2.080 56.701 54.840 -0.365 0.000 0.748 797 L CB -0.983 40.815 42.059 -0.435 0.000 0.891 797 L HN 0.322 nan 8.230 nan 0.000 0.431 798 N N 0.168 118.792 118.700 -0.126 0.000 2.166 798 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 798 N C 1.836 177.319 175.510 -0.045 0.000 1.019 798 N CA 1.565 54.576 53.050 -0.065 0.000 0.856 798 N CB -0.644 37.817 38.487 -0.043 0.000 0.993 798 N HN 0.541 nan 8.380 nan 0.000 0.426 799 A N 1.299 124.094 122.820 -0.042 0.000 1.858 799 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 799 A C 2.322 179.901 177.584 -0.008 0.000 1.190 799 A CA 1.018 53.048 52.037 -0.012 0.000 0.617 799 A CB -0.899 18.108 19.000 0.010 0.000 0.827 799 A HN 0.230 nan 8.150 nan 0.000 0.443 800 L N -0.166 121.045 121.223 -0.021 0.000 2.127 800 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 800 L C 1.438 178.300 176.870 -0.013 0.000 1.089 800 L CA 1.114 55.950 54.840 -0.005 0.000 0.757 800 L CB -0.556 41.487 42.059 -0.026 0.000 0.899 800 L HN 0.379 nan 8.230 nan 0.000 0.434 801 N N -0.049 118.634 118.700 -0.029 0.000 2.449 801 N HA 0.030 4.770 4.740 -0.000 0.000 0.191 801 N C 1.349 176.852 175.510 -0.013 0.000 1.161 801 N CA 0.964 54.001 53.050 -0.021 0.000 0.863 801 N CB 0.796 39.266 38.487 -0.029 0.000 0.980 801 N HN 0.446 nan 8.380 nan 0.000 0.458 802 G N -0.336 108.458 108.800 -0.009 0.000 2.195 802 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.246 802 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.246 802 G C 0.596 175.493 174.900 -0.005 0.000 0.984 802 G CA 0.337 45.434 45.100 -0.005 0.000 0.633 802 G HN 0.764 nan 8.290 nan 0.000 0.525 803 G N -0.877 107.917 108.800 -0.009 0.000 2.752 803 G HA2 0.163 4.123 3.960 -0.000 0.000 0.234 803 G HA3 0.163 4.123 3.960 -0.000 0.000 0.234 803 G C 0.137 175.032 174.900 -0.007 0.000 1.367 803 G CA 0.342 45.437 45.100 -0.008 0.000 0.879 803 G HN 1.674 nan 8.290 nan 0.000 0.563 804 S N -0.189 115.508 115.700 -0.006 0.000 2.565 804 S HA 0.467 4.937 4.470 -0.000 0.000 0.274 804 S C 1.636 176.235 174.600 -0.002 0.000 1.309 804 S CA 0.363 58.560 58.200 -0.006 0.000 1.043 804 S CB 1.486 64.682 63.200 -0.007 0.000 0.939 804 S HN 1.788 nan 8.310 nan 0.000 0.504 805 S N 0.763 116.461 115.700 -0.002 0.000 2.603 805 S HA 0.039 4.509 4.470 -0.000 0.000 0.229 805 S C 0.575 175.175 174.600 0.001 0.000 0.972 805 S CA 0.053 58.252 58.200 -0.001 0.000 0.935 805 S CB -0.680 62.519 63.200 -0.002 0.000 0.769 805 S HN 0.832 nan 8.310 nan 0.000 0.536 806 T N -1.090 113.465 114.554 0.002 0.000 3.032 806 T HA 0.568 4.918 4.350 -0.000 0.000 0.312 806 T C -3.523 171.180 174.700 0.006 0.000 1.078 806 T CA -1.870 60.233 62.100 0.004 0.000 1.028 806 T CB 1.146 70.016 68.868 0.004 0.000 1.091 806 T HN -0.162 nan 8.240 nan 0.000 0.457 807 P HA 0.279 nan 4.420 nan 0.000 0.261 807 P C -2.161 175.148 177.300 0.014 0.000 1.183 807 P CA -0.459 62.649 63.100 0.013 0.000 0.761 807 P CB -0.419 31.291 31.700 0.015 0.000 0.785 808 P HA 0.161 nan 4.420 nan 0.000 0.274 808 P C -2.277 175.039 177.300 0.026 0.000 1.260 808 P CA -1.178 61.930 63.100 0.014 0.000 0.793 808 P CB -0.752 30.955 31.700 0.012 0.000 1.048 809 P HA 0.034 nan 4.420 nan 0.000 0.245 809 P C -0.313 177.018 177.300 0.052 0.000 1.670 809 P CA 0.380 63.503 63.100 0.039 0.000 1.146 809 P CB -0.572 31.154 31.700 0.043 0.000 1.954 810 S N 2.929 118.656 115.700 0.045 0.000 2.466 810 S HA 0.368 4.838 4.470 -0.000 0.000 0.286 810 S C 1.026 175.651 174.600 0.041 0.000 1.221 810 S CA 0.517 58.746 58.200 0.048 0.000 1.091 810 S CB -1.028 62.196 63.200 0.039 0.000 0.956 810 S HN 0.705 nan 8.310 nan 0.000 0.501 811 G N 3.743 112.571 108.800 0.046 0.000 2.623 811 G HA2 0.303 4.263 3.960 -0.000 0.000 0.281 811 G HA3 0.303 4.263 3.960 -0.000 0.000 0.281 811 G C 0.751 175.666 174.900 0.024 0.000 1.087 811 G CA -0.069 45.050 45.100 0.032 0.000 1.244 811 G HN 1.979 nan 8.290 nan 0.000 0.544 812 G N -0.935 107.884 108.800 0.031 0.000 2.814 812 G HA2 0.550 4.510 3.960 -0.000 0.000 0.677 812 G HA3 0.550 4.510 3.960 -0.000 0.000 0.677 812 G C 1.144 176.062 174.900 0.031 0.000 1.429 812 G CA 0.818 45.928 45.100 0.015 0.000 0.868 812 G HN 2.936 nan 8.290 nan 0.000 0.553 813 G N -0.901 107.915 108.800 0.027 0.000 2.353 813 G HA2 0.591 4.551 3.960 -0.000 0.000 0.308 813 G HA3 0.591 4.551 3.960 -0.000 0.000 0.308 813 G C -0.796 174.154 174.900 0.085 0.000 1.418 813 G CA 0.161 45.288 45.100 0.044 0.000 0.966 813 G HN 1.010 nan 8.290 nan 0.000 0.638 814 Q N -0.891 118.958 119.800 0.082 0.000 2.205 814 Q HA 0.716 5.056 4.340 -0.000 0.000 0.249 814 Q C -0.279 175.787 176.000 0.109 0.000 0.948 814 Q CA -0.563 55.315 55.803 0.125 0.000 0.895 814 Q CB 2.324 31.115 28.738 0.088 0.000 1.249 814 Q HN 0.466 nan 8.270 nan 0.000 0.458 815 I N 1.802 122.436 120.570 0.106 0.000 2.411 815 I HA 0.305 4.475 4.170 -0.000 0.000 0.284 815 I C -0.619 175.593 176.117 0.159 0.000 1.012 815 I CA -0.506 60.812 61.300 0.029 0.000 1.119 815 I CB 1.369 39.214 38.000 -0.259 0.000 1.261 815 I HN 0.374 nan 8.210 nan 0.000 0.448 816 K N 5.204 125.734 120.400 0.218 0.000 2.274 816 K HA 0.594 4.913 4.320 -0.000 0.000 0.262 816 K C 0.106 176.853 176.600 0.245 0.000 0.961 816 K CA -0.473 55.955 56.287 0.234 0.000 0.833 816 K CB 1.690 34.260 32.500 0.117 0.000 1.102 816 K HN 0.707 nan 8.250 nan 0.000 0.436 817 G N 2.081 110.967 108.800 0.143 0.000 2.442 817 G HA2 0.146 4.106 3.960 -0.000 0.000 0.249 817 G HA3 0.146 4.106 3.960 -0.000 0.000 0.249 817 G C 0.994 175.736 174.900 -0.263 0.000 1.263 817 G CA -0.343 44.499 45.100 -0.430 0.000 0.846 817 G HN 0.576 nan 8.290 nan 0.000 0.555 818 V N 1.252 120.975 119.914 -0.317 0.000 2.407 818 V HA 0.089 4.209 4.120 -0.000 0.000 0.245 818 V C 2.385 178.371 176.094 -0.180 0.000 1.041 818 V CA 1.932 64.118 62.300 -0.190 0.000 1.040 818 V CB -0.978 30.745 31.823 -0.168 0.000 0.671 818 V HN 0.683 nan 8.190 nan 0.000 0.455 819 G N 0.219 108.876 108.800 -0.238 0.000 2.708 819 G HA2 0.048 4.008 3.960 -0.000 0.000 0.210 819 G HA3 0.048 4.008 3.960 -0.000 0.000 0.210 819 G C 1.331 176.142 174.900 -0.149 0.000 1.141 819 G CA 1.167 46.158 45.100 -0.182 0.000 0.788 819 G HN 0.909 nan 8.290 nan 0.000 0.531 820 S N -3.089 112.522 115.700 -0.149 0.000 2.692 820 S HA 0.365 4.835 4.470 -0.000 0.000 0.269 820 S C 1.765 176.325 174.600 -0.067 0.000 1.080 820 S CA 1.012 59.153 58.200 -0.099 0.000 1.058 820 S CB 0.155 63.300 63.200 -0.092 0.000 0.982 820 S HN 1.408 nan 8.310 nan 0.000 0.534 821 G N 2.125 110.885 108.800 -0.066 0.000 2.168 821 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.263 821 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.263 821 G C 0.085 174.987 174.900 0.003 0.000 0.977 821 G CA 0.424 45.506 45.100 -0.030 0.000 0.659 821 G HN 0.663 nan 8.290 nan 0.000 0.533 822 R N -0.969 119.539 120.500 0.015 0.000 2.573 822 R HA 0.632 4.972 4.340 -0.000 0.000 0.272 822 R C 0.048 176.434 176.300 0.143 0.000 1.009 822 R CA -0.349 55.788 56.100 0.062 0.000 1.059 822 R CB 1.147 31.474 30.300 0.045 0.000 1.112 822 R HN 0.197 nan 8.270 nan 0.000 0.517 823 c N 1.523 120.229 118.600 0.177 0.000 2.364 823 c HA 0.289 4.859 4.570 -0.000 0.000 0.356 823 c C 0.114 174.344 174.090 0.232 0.000 1.201 823 c CA -0.714 55.741 56.329 0.210 0.000 2.227 823 c CB 0.613 43.232 42.510 0.182 0.000 2.387 823 c HN 0.595 nan 8.230 nan 0.000 0.546 824 L N 3.665 124.988 121.223 0.167 0.000 2.500 824 L HA 0.221 4.561 4.340 -0.000 0.000 0.272 824 L C 0.087 177.135 176.870 0.297 0.000 1.149 824 L CA 1.233 56.112 54.840 0.064 0.000 0.897 824 L CB -0.279 41.538 42.059 -0.404 0.000 1.178 824 L HN 0.650 nan 8.230 nan 0.000 0.473 825 D N 3.795 124.351 120.400 0.260 0.000 2.646 825 D HA 0.236 4.876 4.640 -0.000 0.000 0.245 825 D C -1.270 175.157 176.300 0.212 0.000 1.099 825 D CA -0.467 53.683 54.000 0.251 0.000 0.849 825 D CB 2.335 43.285 40.800 0.250 0.000 1.448 825 D HN 0.214 nan 8.370 nan 0.000 0.489 826 V N 5.106 125.122 119.914 0.170 0.000 2.353 826 V HA 0.227 4.347 4.120 -0.000 0.000 0.264 826 V C -2.028 174.124 176.094 0.096 0.000 1.049 826 V CA -1.493 60.901 62.300 0.156 0.000 0.896 826 V CB 0.840 32.746 31.823 0.138 0.000 1.025 826 V HN 0.487 nan 8.190 nan 0.000 0.475 827 P HA -0.092 nan 4.420 nan 0.000 0.257 827 P C 0.466 177.769 177.300 0.006 0.000 1.144 827 P CA 0.823 63.930 63.100 0.012 0.000 0.761 827 P CB -0.035 31.686 31.700 0.036 0.000 0.734 828 N N 3.095 121.767 118.700 -0.046 0.000 2.678 828 N HA -0.252 4.488 4.740 -0.000 0.000 0.249 828 N C 0.593 176.107 175.510 0.006 0.000 1.119 828 N CA 1.297 54.328 53.050 -0.031 0.000 0.718 828 N CB -1.794 36.680 38.487 -0.022 0.000 1.060 828 N HN 0.643 nan 8.380 nan 0.000 0.552 829 A N -2.159 120.689 122.820 0.047 0.000 2.816 829 A HA -0.285 4.035 4.320 -0.000 0.000 0.270 829 A C 0.916 178.527 177.584 0.044 0.000 1.413 829 A CA 1.362 53.462 52.037 0.106 0.000 0.866 829 A CB -1.871 17.171 19.000 0.069 0.000 1.032 829 A HN 0.943 nan 8.150 nan 0.000 0.642 830 S N -0.502 115.222 115.700 0.040 0.000 2.573 830 S HA 0.425 4.895 4.470 -0.000 0.000 0.277 830 S C 1.383 175.942 174.600 -0.070 0.000 1.346 830 S CA 0.922 59.110 58.200 -0.020 0.000 1.034 830 S CB 0.502 63.715 63.200 0.020 0.000 0.879 830 S HN 1.556 nan 8.310 nan 0.000 0.528 831 T N 0.326 114.771 114.554 -0.182 0.000 3.200 831 T HA 0.256 4.606 4.350 -0.000 0.000 0.284 831 T C 0.090 174.745 174.700 -0.075 0.000 1.009 831 T CA -0.454 61.491 62.100 -0.258 0.000 0.907 831 T CB -0.247 68.333 68.868 -0.480 0.000 1.120 831 T HN 0.479 nan 8.240 nan 0.000 0.534 832 T N 3.562 118.107 114.554 -0.016 0.000 2.761 832 T HA 0.263 4.613 4.350 -0.000 0.000 0.296 832 T C -0.267 174.476 174.700 0.072 0.000 0.934 832 T CA -0.394 61.716 62.100 0.017 0.000 1.091 832 T CB 0.527 69.407 68.868 0.021 0.000 0.896 832 T HN 0.237 nan 8.240 nan 0.000 0.515 833 D N 2.160 122.603 120.400 0.071 0.000 2.493 833 D HA 0.361 5.001 4.640 -0.000 0.000 0.240 833 D C 1.407 177.824 176.300 0.194 0.000 1.142 833 D CA 1.402 55.493 54.000 0.152 0.000 0.872 833 D CB 0.456 41.317 40.800 0.103 0.000 1.173 833 D HN 0.859 nan 8.370 nan 0.000 0.467 834 G N 1.710 110.654 108.800 0.239 0.000 2.179 834 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 834 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 834 G C 0.488 175.471 174.900 0.139 0.000 0.990 834 G CA 0.050 45.257 45.100 0.178 0.000 0.646 834 G HN 0.562 nan 8.290 nan 0.000 0.517 835 T N 1.915 116.555 114.554 0.144 0.000 2.738 835 T HA 0.419 4.769 4.350 -0.000 0.000 0.293 835 T C 0.466 175.246 174.700 0.134 0.000 0.913 835 T CA 0.332 62.506 62.100 0.124 0.000 1.103 835 T CB 1.325 70.266 68.868 0.122 0.000 0.880 835 T HN 0.555 nan 8.240 nan 0.000 0.526 836 Q N 3.609 123.475 119.800 0.111 0.000 2.337 836 Q HA 0.286 4.626 4.340 -0.000 0.000 0.270 836 Q C 0.313 176.377 176.000 0.106 0.000 1.002 836 Q CA -0.657 55.208 55.803 0.104 0.000 0.888 836 Q CB 0.572 29.361 28.738 0.086 0.000 1.222 836 Q HN 0.633 nan 8.270 nan 0.000 0.400 837 V N 1.554 121.529 119.914 0.100 0.000 3.214 837 V HA 0.417 4.537 4.120 -0.000 0.000 0.306 837 V C -0.308 175.839 176.094 0.089 0.000 1.078 837 V CA -0.272 62.092 62.300 0.107 0.000 1.077 837 V CB 1.154 33.021 31.823 0.074 0.000 1.121 837 V HN 1.025 nan 8.190 nan 0.000 0.468 838 Q N 1.061 120.929 119.800 0.114 0.000 2.693 838 Q HA 0.669 5.009 4.340 -0.000 0.000 0.306 838 Q C -1.687 174.420 176.000 0.178 0.000 0.969 838 Q CA -1.130 54.755 55.803 0.135 0.000 0.757 838 Q CB 2.180 31.007 28.738 0.147 0.000 1.494 838 Q HN 0.688 nan 8.270 nan 0.000 0.459 839 L N 1.352 122.696 121.223 0.203 0.000 2.307 839 L HA 0.646 4.986 4.340 -0.000 0.000 0.282 839 L C -1.284 175.761 176.870 0.292 0.000 1.051 839 L CA -0.717 54.258 54.840 0.225 0.000 0.804 839 L CB 1.004 43.163 42.059 0.167 0.000 1.197 839 L HN 0.635 nan 8.230 nan 0.000 0.431 840 Y N 1.060 121.435 120.300 0.125 0.000 2.592 840 Y HA 0.182 4.732 4.550 0.000 0.000 0.334 840 Y C -0.723 175.260 175.900 0.138 0.000 1.136 840 Y CA -1.201 56.972 58.100 0.121 0.000 1.042 840 Y CB 1.636 40.183 38.460 0.144 0.000 1.325 840 Y HN 0.553 nan 8.280 nan 0.000 0.457 841 D N 2.800 123.040 120.400 -0.267 0.000 2.662 841 D HA -0.042 4.598 4.640 -0.000 0.000 0.233 841 D C -0.153 176.303 176.300 0.261 0.000 1.129 841 D CA 0.860 54.825 54.000 -0.059 0.000 0.851 841 D CB 0.314 40.990 40.800 -0.207 0.000 1.152 841 D HN 0.459 nan 8.370 nan 0.000 0.507 842 c N 4.979 123.697 118.600 0.198 0.000 2.634 842 c HA 0.198 4.768 4.570 -0.000 0.000 0.418 842 c C 0.644 174.909 174.090 0.292 0.000 1.373 842 c CA -0.181 56.281 56.329 0.222 0.000 1.756 842 c CB -0.997 41.588 42.510 0.125 0.000 2.589 842 c HN 0.682 nan 8.230 nan 0.000 0.602 843 H N -0.293 118.832 119.070 0.092 0.000 3.064 843 H HA 0.244 4.800 4.556 -0.000 0.000 0.352 843 H C -0.798 174.564 175.328 0.056 0.000 1.260 843 H CA -0.600 55.491 56.048 0.071 0.000 1.160 843 H CB 0.875 30.689 29.762 0.085 0.000 1.879 843 H HN 0.411 nan 8.280 nan 0.000 0.544 844 S N 1.143 116.870 115.700 0.045 0.000 3.570 844 S HA 0.445 4.915 4.470 -0.000 0.000 0.259 844 S C -0.197 174.363 174.600 -0.066 0.000 1.150 844 S CA 0.122 58.309 58.200 -0.023 0.000 1.139 844 S CB -2.023 61.192 63.200 0.025 0.000 1.624 844 S HN 0.808 nan 8.310 nan 0.000 0.525 845 A N 3.076 125.763 122.820 -0.221 0.000 2.449 845 A HA 0.601 4.921 4.320 -0.000 0.000 0.302 845 A C 1.115 178.590 177.584 -0.182 0.000 1.048 845 A CA -0.254 51.672 52.037 -0.185 0.000 0.708 845 A CB 0.887 19.706 19.000 -0.302 0.000 1.274 845 A HN 0.694 nan 8.150 nan 0.000 0.410 846 T N -0.447 114.043 114.554 -0.108 0.000 2.833 846 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 846 T C 1.121 175.641 174.700 -0.300 0.000 1.054 846 T CA 1.621 63.633 62.100 -0.147 0.000 1.135 846 T CB -0.538 68.316 68.868 -0.023 0.000 0.869 846 T HN 0.788 nan 8.240 nan 0.000 0.466 847 N N 0.976 119.564 118.700 -0.187 0.000 2.575 847 N HA -0.064 4.676 4.740 -0.000 0.000 0.192 847 N C 1.269 176.574 175.510 -0.342 0.000 1.200 847 N CA 0.413 53.298 53.050 -0.276 0.000 0.897 847 N CB -0.183 38.318 38.487 0.023 0.000 0.990 847 N HN 0.596 nan 8.380 nan 0.000 0.449 848 Q N -0.885 118.709 119.800 -0.345 0.000 2.140 848 Q HA 0.171 4.511 4.340 -0.000 0.000 0.227 848 Q C -0.556 175.306 176.000 -0.230 0.000 0.798 848 Q CA -0.218 55.472 55.803 -0.189 0.000 0.987 848 Q CB 0.754 29.407 28.738 -0.142 0.000 1.161 848 Q HN 0.265 nan 8.270 nan 0.000 0.480 849 Q N 0.141 119.686 119.800 -0.426 0.000 2.360 849 Q HA 0.161 4.501 4.340 -0.000 0.000 0.254 849 Q C -1.256 174.445 176.000 -0.498 0.000 0.975 849 Q CA 0.271 55.891 55.803 -0.306 0.000 0.912 849 Q CB 0.376 28.981 28.738 -0.223 0.000 1.212 849 Q HN 0.106 nan 8.270 nan 0.000 0.452 850 W N 1.221 122.447 121.300 -0.123 0.000 2.551 850 W HA 0.417 5.077 4.660 -0.000 0.000 0.330 850 W C 0.124 176.609 176.519 -0.057 0.000 1.063 850 W CA -0.488 56.787 57.345 -0.117 0.000 1.222 850 W CB 1.563 30.935 29.460 -0.147 0.000 1.349 850 W HN 0.182 nan 8.180 nan 0.000 0.536 851 T N 2.676 117.337 114.554 0.177 0.000 2.792 851 T HA 0.194 4.544 4.350 -0.000 0.000 0.280 851 T C -1.620 173.204 174.700 0.206 0.000 0.990 851 T CA -0.500 61.686 62.100 0.143 0.000 0.960 851 T CB 0.514 69.418 68.868 0.061 0.000 0.939 851 T HN 0.167 nan 8.240 nan 0.000 0.439 852 Y N 4.135 124.474 120.300 0.064 0.000 2.383 852 Y HA 0.422 4.972 4.550 -0.000 0.000 0.344 852 Y C 0.948 176.881 175.900 0.054 0.000 0.986 852 Y CA -0.833 57.303 58.100 0.060 0.000 1.175 852 Y CB 0.340 38.824 38.460 0.040 0.000 1.152 852 Y HN 0.729 nan 8.280 nan 0.000 0.511 853 T N 0.764 115.150 114.554 -0.281 0.000 2.847 853 T HA 0.166 4.516 4.350 -0.000 0.000 0.279 853 T C 0.770 175.261 174.700 -0.349 0.000 0.984 853 T CA -0.638 61.331 62.100 -0.218 0.000 0.988 853 T CB 0.949 69.736 68.868 -0.134 0.000 1.040 853 T HN 0.578 nan 8.240 nan 0.000 0.528 854 D N 0.553 120.855 120.400 -0.164 0.000 2.264 854 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 854 D C 2.031 178.250 176.300 -0.134 0.000 0.966 854 D CA 1.149 55.079 54.000 -0.116 0.000 0.864 854 D CB -0.384 40.396 40.800 -0.032 0.000 0.933 854 D HN 0.746 nan 8.370 nan 0.000 0.499 855 A N -0.126 122.603 122.820 -0.153 0.000 2.208 855 A HA 0.358 4.678 4.320 -0.000 0.000 0.209 855 A C 1.706 179.179 177.584 -0.184 0.000 1.161 855 A CA 1.040 53.002 52.037 -0.124 0.000 0.782 855 A CB -0.104 18.839 19.000 -0.094 0.000 0.816 855 A HN 0.233 nan 8.150 nan 0.000 0.477 856 G N -0.421 108.156 108.800 -0.372 0.000 2.132 856 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.228 856 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.228 856 G C -0.287 174.498 174.900 -0.192 0.000 1.000 856 G CA 0.229 45.067 45.100 -0.437 0.000 0.693 856 G HN 0.634 nan 8.290 nan 0.000 0.515 857 E N -0.739 119.350 120.200 -0.186 0.000 2.248 857 E HA 0.664 5.014 4.350 -0.000 0.000 0.272 857 E C 0.166 176.867 176.600 0.167 0.000 1.008 857 E CA -0.749 55.698 56.400 0.079 0.000 0.856 857 E CB 1.496 31.219 29.700 0.039 0.000 1.120 857 E HN 0.200 nan 8.360 nan 0.000 0.397 858 L N 3.063 124.461 121.223 0.292 0.000 2.335 858 L HA 0.354 4.694 4.340 -0.000 0.000 0.268 858 L C 0.009 177.104 176.870 0.376 0.000 1.037 858 L CA -0.340 54.663 54.840 0.271 0.000 0.895 858 L CB 0.358 42.392 42.059 -0.041 0.000 1.266 858 L HN 0.292 nan 8.230 nan 0.000 0.439 859 R N 1.527 122.183 120.500 0.260 0.000 2.500 859 R HA 0.646 4.986 4.340 -0.000 0.000 0.275 859 R C -0.796 175.467 176.300 -0.062 0.000 1.051 859 R CA -0.541 55.642 56.100 0.138 0.000 1.088 859 R CB 2.483 32.818 30.300 0.060 0.000 1.063 859 R HN 0.243 nan 8.270 nan 0.000 0.511 860 V N 3.118 122.864 119.914 -0.279 0.000 2.888 860 V HA 0.205 4.325 4.120 -0.000 0.000 0.309 860 V C -1.052 174.765 176.094 -0.462 0.000 1.114 860 V CA -0.396 61.442 62.300 -0.770 0.000 0.940 860 V CB 1.306 32.240 31.823 -1.482 0.000 1.021 860 V HN 0.922 nan 8.190 nan 0.000 0.426 861 Y N 4.047 124.201 120.300 -0.243 0.000 4.916 861 Y HA -0.240 4.311 4.550 0.000 0.000 0.247 861 Y C 1.683 177.526 175.900 -0.095 0.000 0.962 861 Y CA 1.732 59.742 58.100 -0.150 0.000 1.933 861 Y CB -1.917 36.467 38.460 -0.126 0.000 1.451 861 Y HN 1.735 nan 8.280 nan 0.000 0.539 862 G N -0.656 108.151 108.800 0.011 0.000 2.490 862 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.214 862 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.214 862 G C 0.430 175.350 174.900 0.032 0.000 1.151 862 G CA 0.520 45.631 45.100 0.017 0.000 0.684 862 G HN 0.490 nan 8.290 nan 0.000 0.518 863 D N 0.523 120.957 120.400 0.057 0.000 2.673 863 D HA 0.328 4.968 4.640 -0.000 0.000 0.278 863 D C 0.125 176.472 176.300 0.078 0.000 1.393 863 D CA -0.058 53.976 54.000 0.057 0.000 0.805 863 D CB 0.128 40.952 40.800 0.040 0.000 1.110 863 D HN 0.175 nan 8.370 nan 0.000 0.476 864 K N 0.028 120.490 120.400 0.103 0.000 2.207 864 K HA 0.520 4.840 4.320 -0.000 0.000 0.255 864 K C -0.883 175.811 176.600 0.157 0.000 0.941 864 K CA -0.570 55.802 56.287 0.141 0.000 0.825 864 K CB 1.755 34.390 32.500 0.225 0.000 1.119 864 K HN 0.004 nan 8.250 nan 0.000 0.430 865 c N 2.267 121.002 118.600 0.225 0.000 2.507 865 c HA 0.364 4.934 4.570 -0.000 0.000 0.319 865 c C -0.151 174.152 174.090 0.356 0.000 1.208 865 c CA -1.004 55.492 56.329 0.278 0.000 1.619 865 c CB 1.007 43.661 42.510 0.240 0.000 2.230 865 c HN 0.751 nan 8.230 nan 0.000 0.492 866 L N 4.322 125.775 121.223 0.384 0.000 2.534 866 L HA 0.227 4.567 4.340 -0.000 0.000 0.271 866 L C 0.106 177.245 176.870 0.448 0.000 1.178 866 L CA 1.426 56.429 54.840 0.273 0.000 0.907 866 L CB -0.137 41.818 42.059 -0.175 0.000 1.164 866 L HN 0.678 nan 8.230 nan 0.000 0.482 867 D N 4.203 124.830 120.400 0.378 0.000 2.575 867 D HA 0.648 5.287 4.640 -0.000 0.000 0.236 867 D C -1.604 174.877 176.300 0.302 0.000 1.075 867 D CA -0.476 53.736 54.000 0.353 0.000 0.860 867 D CB 2.248 43.242 40.800 0.324 0.000 1.475 867 D HN 0.645 nan 8.370 nan 0.000 0.474 868 A N 1.811 124.764 122.820 0.221 0.000 2.311 868 A HA 0.654 4.974 4.320 -0.000 0.000 0.306 868 A C -0.432 177.193 177.584 0.068 0.000 1.189 868 A CA -0.554 51.579 52.037 0.159 0.000 0.791 868 A CB 1.275 20.364 19.000 0.148 0.000 1.172 868 A HN 0.505 nan 8.150 nan 0.000 0.481 869 A N 2.432 125.284 122.820 0.054 0.000 3.094 869 A HA 0.685 5.005 4.320 -0.000 0.000 0.288 869 A C 0.667 178.263 177.584 0.020 0.000 1.519 869 A CA 0.326 52.372 52.037 0.014 0.000 1.227 869 A CB -0.861 18.137 19.000 -0.004 0.000 1.175 869 A HN 2.536 nan 8.150 nan 0.000 0.568 870 G N -0.468 108.341 108.800 0.015 0.000 2.333 870 G HA2 0.348 4.308 3.960 -0.000 0.000 0.330 870 G HA3 0.348 4.308 3.960 -0.000 0.000 0.330 870 G C 0.070 174.972 174.900 0.003 0.000 1.465 870 G CA 0.226 45.332 45.100 0.011 0.000 0.996 870 G HN 1.144 nan 8.290 nan 0.000 0.655 871 T N -2.029 112.521 114.554 -0.007 0.000 3.040 871 T HA 0.575 4.925 4.350 -0.000 0.000 0.266 871 T C 1.128 175.815 174.700 -0.021 0.000 1.005 871 T CA 1.201 63.288 62.100 -0.021 0.000 0.906 871 T CB 0.648 69.496 68.868 -0.033 0.000 1.082 871 T HN 1.680 nan 8.240 nan 0.000 0.531 872 G N 1.043 109.836 108.800 -0.010 0.000 2.488 872 G HA2 0.548 4.508 3.960 -0.000 0.000 0.318 872 G HA3 0.548 4.508 3.960 -0.000 0.000 0.318 872 G C -0.726 174.166 174.900 -0.014 0.000 1.188 872 G CA -1.027 44.059 45.100 -0.023 0.000 0.944 872 G HN 0.313 nan 8.290 nan 0.000 0.495 873 N N -0.532 118.131 118.700 -0.061 0.000 2.454 873 N HA 0.387 5.127 4.740 -0.000 0.000 0.254 873 N C 1.208 176.782 175.510 0.106 0.000 1.228 873 N CA 1.516 54.542 53.050 -0.039 0.000 0.900 873 N CB 0.982 39.292 38.487 -0.296 0.000 1.089 873 N HN 1.068 nan 8.380 nan 0.000 0.449 874 G N 0.289 109.208 108.800 0.199 0.000 2.217 874 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.246 874 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.246 874 G C 0.221 175.188 174.900 0.112 0.000 0.990 874 G CA 0.193 45.389 45.100 0.160 0.000 0.627 874 G HN 0.641 nan 8.290 nan 0.000 0.522 875 T N 2.422 117.035 114.554 0.099 0.000 2.902 875 T HA 0.355 4.705 4.350 -0.000 0.000 0.301 875 T C 0.682 175.442 174.700 0.100 0.000 1.012 875 T CA 0.463 62.614 62.100 0.085 0.000 1.151 875 T CB 0.689 69.602 68.868 0.074 0.000 0.946 875 T HN 0.372 nan 8.240 nan 0.000 0.542 876 K N 2.442 122.895 120.400 0.089 0.000 2.322 876 K HA 0.301 4.621 4.320 -0.000 0.000 0.283 876 K C -0.394 176.269 176.600 0.106 0.000 1.042 876 K CA -0.467 55.875 56.287 0.091 0.000 0.958 876 K CB 0.758 33.306 32.500 0.080 0.000 0.984 876 K HN 0.292 nan 8.250 nan 0.000 0.473 877 V N 4.907 124.880 119.914 0.098 0.000 2.406 877 V HA 0.091 4.211 4.120 -0.000 0.000 0.272 877 V C 0.231 176.377 176.094 0.086 0.000 1.043 877 V CA -0.213 62.144 62.300 0.096 0.000 0.915 877 V CB 0.737 32.563 31.823 0.006 0.000 0.988 877 V HN 0.834 nan 8.190 nan 0.000 0.466 878 Q N 5.614 125.494 119.800 0.134 0.000 3.146 878 Q HA 0.792 5.132 4.340 -0.000 0.000 0.318 878 Q C -0.749 175.385 176.000 0.223 0.000 0.992 878 Q CA -1.088 54.812 55.803 0.162 0.000 0.809 878 Q CB 2.486 31.322 28.738 0.163 0.000 1.490 878 Q HN 0.641 nan 8.270 nan 0.000 0.493 879 I N -2.345 118.381 120.570 0.261 0.000 2.603 879 I HA 0.786 4.956 4.170 -0.000 0.000 0.300 879 I C -1.517 174.816 176.117 0.361 0.000 1.017 879 I CA -1.084 60.403 61.300 0.311 0.000 1.098 879 I CB 1.875 40.052 38.000 0.295 0.000 1.279 879 I HN 0.728 nan 8.210 nan 0.000 0.437 880 Y N 2.471 122.894 120.300 0.205 0.000 2.609 880 Y HA 0.465 5.015 4.550 -0.000 0.000 0.336 880 Y C -0.518 175.506 175.900 0.207 0.000 1.129 880 Y CA -0.757 57.459 58.100 0.194 0.000 1.040 880 Y CB 2.198 40.790 38.460 0.220 0.000 1.310 880 Y HN 0.754 nan 8.280 nan 0.000 0.460 881 S N 1.960 117.405 115.700 -0.425 0.000 2.546 881 S HA 0.079 4.549 4.470 -0.000 0.000 0.290 881 S C -0.538 174.160 174.600 0.164 0.000 1.290 881 S CA -0.196 57.897 58.200 -0.178 0.000 1.069 881 S CB -0.372 62.622 63.200 -0.343 0.000 0.846 881 S HN 0.616 nan 8.310 nan 0.000 0.495 882 c N 5.654 124.360 118.600 0.176 0.000 2.648 882 c HA 0.184 4.754 4.570 -0.000 0.000 0.415 882 c C 1.461 175.727 174.090 0.294 0.000 1.366 882 c CA -0.520 55.935 56.329 0.210 0.000 1.756 882 c CB -1.207 41.375 42.510 0.119 0.000 2.549 882 c HN 1.074 nan 8.230 nan 0.000 0.597 883 W N 1.324 122.688 121.300 0.107 0.000 2.079 883 W HA 0.383 5.043 4.660 0.000 0.000 0.285 883 W C 0.709 177.267 176.519 0.065 0.000 0.891 883 W CA 0.125 57.520 57.345 0.084 0.000 1.308 883 W CB -0.805 28.723 29.460 0.114 0.000 1.047 883 W HN 0.906 nan 8.180 nan 0.000 0.522 884 G N 1.388 109.946 108.800 -0.404 0.000 2.175 884 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.244 884 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.244 884 G C 0.639 175.076 174.900 -0.770 0.000 0.982 884 G CA -0.124 44.714 45.100 -0.435 0.000 0.641 884 G HN 0.661 nan 8.290 nan 0.000 0.527 885 G N -0.234 107.583 108.800 -1.638 0.000 2.554 885 G HA2 0.402 4.362 3.960 -0.000 0.000 0.238 885 G HA3 0.402 4.362 3.960 -0.000 0.000 0.238 885 G C 0.656 175.177 174.900 -0.633 0.000 1.259 885 G CA 0.437 44.700 45.100 -1.394 0.000 0.843 885 G HN 0.094 nan 8.290 nan 0.000 0.582 886 D N 0.366 120.531 120.400 -0.392 0.000 2.309 886 D HA -0.131 4.509 4.640 -0.000 0.000 0.212 886 D C 1.968 178.050 176.300 -0.365 0.000 0.968 886 D CA 0.846 54.660 54.000 -0.310 0.000 0.882 886 D CB 0.161 40.837 40.800 -0.206 0.000 0.918 886 D HN 0.603 nan 8.370 nan 0.000 0.503 887 N N 0.218 118.729 118.700 -0.316 0.000 2.449 887 N HA -0.093 4.647 4.740 -0.000 0.000 0.191 887 N C 0.781 176.100 175.510 -0.318 0.000 1.161 887 N CA 0.220 53.090 53.050 -0.299 0.000 0.863 887 N CB 0.096 38.514 38.487 -0.114 0.000 0.980 887 N HN 0.261 nan 8.380 nan 0.000 0.458 888 Q N -0.207 119.382 119.800 -0.352 0.000 2.139 888 Q HA 0.253 4.593 4.340 -0.000 0.000 0.219 888 Q C -0.546 175.309 176.000 -0.241 0.000 0.805 888 Q CA -0.035 55.671 55.803 -0.161 0.000 1.024 888 Q CB 0.982 29.634 28.738 -0.143 0.000 1.163 888 Q HN 0.267 nan 8.270 nan 0.000 0.485 889 K N 0.335 120.394 120.400 -0.568 0.000 2.270 889 K HA 0.474 4.794 4.320 -0.000 0.000 0.255 889 K C -1.426 174.731 176.600 -0.739 0.000 0.936 889 K CA -0.399 55.629 56.287 -0.431 0.000 0.809 889 K CB 1.387 33.718 32.500 -0.282 0.000 1.131 889 K HN -0.105 nan 8.250 nan 0.000 0.427 890 W N 1.053 122.381 121.300 0.047 0.000 2.962 890 W HA 0.501 5.161 4.660 -0.000 0.000 0.341 890 W C -0.305 176.308 176.519 0.157 0.000 1.155 890 W CA -0.837 56.552 57.345 0.074 0.000 1.165 890 W CB 1.158 30.646 29.460 0.047 0.000 1.435 890 W HN 0.183 nan 8.180 nan 0.000 0.546 891 R N 1.767 122.432 120.500 0.275 0.000 2.445 891 R HA 0.560 4.900 4.340 -0.000 0.000 0.308 891 R C -0.881 175.460 176.300 0.068 0.000 0.961 891 R CA -1.002 55.198 56.100 0.166 0.000 0.862 891 R CB 1.357 31.710 30.300 0.088 0.000 1.144 891 R HN 0.405 nan 8.270 nan 0.000 0.447 892 L N 3.993 125.182 121.223 -0.056 0.000 2.315 892 L HA 0.281 4.621 4.340 -0.000 0.000 0.278 892 L C -0.126 176.712 176.870 -0.054 0.000 1.088 892 L CA -0.731 54.025 54.840 -0.140 0.000 0.899 892 L CB 0.074 41.920 42.059 -0.354 0.000 1.277 892 L HN 0.416 nan 8.230 nan 0.000 0.431 893 N N 0.851 119.549 118.700 -0.004 0.000 2.508 893 N HA -0.004 4.736 4.740 -0.000 0.000 0.264 893 N C 1.294 176.804 175.510 0.000 0.000 1.216 893 N CA 0.117 53.173 53.050 0.011 0.000 0.943 893 N CB 1.483 39.990 38.487 0.032 0.000 1.113 893 N HN 0.546 nan 8.380 nan 0.000 0.447 894 S N 0.203 115.902 115.700 -0.002 0.000 2.419 894 S HA -0.205 4.265 4.470 -0.000 0.000 0.235 894 S C 0.971 175.570 174.600 -0.001 0.000 1.019 894 S CA 1.212 59.408 58.200 -0.007 0.000 0.982 894 S CB -0.244 62.950 63.200 -0.010 0.000 0.789 894 S HN 0.714 nan 8.310 nan 0.000 0.490 895 D N 0.931 121.334 120.400 0.006 0.000 2.378 895 D HA 0.186 4.826 4.640 -0.000 0.000 0.227 895 D C 1.427 177.732 176.300 0.008 0.000 1.012 895 D CA 0.711 54.714 54.000 0.005 0.000 0.905 895 D CB -0.899 39.906 40.800 0.008 0.000 0.895 895 D HN 0.634 nan 8.370 nan 0.000 0.532 896 G N -0.165 108.647 108.800 0.020 0.000 2.175 896 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 896 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 896 G C 0.336 175.303 174.900 0.112 0.000 0.982 896 G CA 0.401 45.526 45.100 0.042 0.000 0.641 896 G HN 0.869 nan 8.290 nan 0.000 0.527 897 S N -0.235 115.529 115.700 0.106 0.000 2.616 897 S HA 0.778 5.248 4.470 -0.000 0.000 0.277 897 S C 0.008 174.701 174.600 0.154 0.000 1.234 897 S CA -0.792 57.519 58.200 0.184 0.000 1.028 897 S CB 1.985 65.258 63.200 0.122 0.000 0.988 897 S HN 0.579 nan 8.310 nan 0.000 0.522 898 I N 2.536 123.211 120.570 0.176 0.000 2.354 898 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 898 I C -0.893 175.331 176.117 0.179 0.000 1.007 898 I CA -0.895 60.440 61.300 0.060 0.000 1.167 898 I CB 1.589 39.459 38.000 -0.218 0.000 1.320 898 I HN 0.404 nan 8.210 nan 0.000 0.458 899 V N 4.874 124.915 119.914 0.211 0.000 2.547 899 V HA 0.510 4.630 4.120 -0.000 0.000 0.299 899 V C 0.787 177.027 176.094 0.243 0.000 1.040 899 V CA -0.693 61.735 62.300 0.214 0.000 0.913 899 V CB 1.682 33.562 31.823 0.095 0.000 0.992 899 V HN 0.853 nan 8.190 nan 0.000 0.449 900 G N 2.318 111.189 108.800 0.119 0.000 2.380 900 G HA2 0.382 4.342 3.960 -0.000 0.000 0.262 900 G HA3 0.382 4.342 3.960 -0.000 0.000 0.262 900 G C 0.863 175.587 174.900 -0.295 0.000 1.243 900 G CA -0.275 44.604 45.100 -0.369 0.000 0.865 900 G HN 0.548 nan 8.290 nan 0.000 0.513 901 V N 2.112 121.795 119.914 -0.386 0.000 2.295 901 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 901 V C 2.850 178.815 176.094 -0.215 0.000 1.049 901 V CA 2.352 64.503 62.300 -0.249 0.000 1.024 901 V CB -0.601 31.075 31.823 -0.245 0.000 0.648 901 V HN 0.860 nan 8.190 nan 0.000 0.447 902 Q N 0.217 119.859 119.800 -0.263 0.000 2.079 902 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 902 Q C 2.354 178.272 176.000 -0.136 0.000 0.974 902 Q CA 2.150 57.845 55.803 -0.180 0.000 0.840 902 Q CB -0.062 28.567 28.738 -0.183 0.000 0.898 902 Q HN 0.769 nan 8.270 nan 0.000 0.430 903 S N -1.875 113.733 115.700 -0.154 0.000 2.458 903 S HA 0.161 4.631 4.470 -0.000 0.000 0.223 903 S C 1.457 176.013 174.600 -0.074 0.000 1.019 903 S CA 0.648 58.790 58.200 -0.097 0.000 0.937 903 S CB 0.355 63.507 63.200 -0.079 0.000 0.788 903 S HN 0.646 nan 8.310 nan 0.000 0.511 904 G N 1.074 109.824 108.800 -0.082 0.000 2.155 904 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 904 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 904 G C -0.077 174.812 174.900 -0.019 0.000 0.983 904 G CA 0.644 45.712 45.100 -0.053 0.000 0.676 904 G HN 0.555 nan 8.290 nan 0.000 0.528 905 L N -0.632 120.592 121.223 0.003 0.000 2.352 905 L HA 0.626 4.966 4.340 -0.000 0.000 0.269 905 L C 0.776 177.725 176.870 0.131 0.000 1.034 905 L CA -1.209 53.659 54.840 0.047 0.000 0.806 905 L CB 1.668 43.748 42.059 0.035 0.000 1.244 905 L HN 0.163 nan 8.230 nan 0.000 0.447 906 c N 1.564 120.256 118.600 0.153 0.000 2.370 906 c HA 0.406 4.976 4.570 -0.000 0.000 0.354 906 c C 0.484 174.714 174.090 0.234 0.000 1.218 906 c CA -0.852 55.599 56.329 0.202 0.000 2.154 906 c CB 0.803 43.422 42.510 0.180 0.000 2.391 906 c HN 0.516 nan 8.230 nan 0.000 0.540 907 L N 3.540 124.895 121.223 0.220 0.000 2.513 907 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 907 L C 0.298 177.364 176.870 0.327 0.000 1.187 907 L CA 0.963 55.901 54.840 0.162 0.000 0.895 907 L CB -0.012 41.962 42.059 -0.141 0.000 1.147 907 L HN 0.683 nan 8.230 nan 0.000 0.483 908 D N 3.176 123.728 120.400 0.254 0.000 2.649 908 D HA 0.380 5.020 4.640 -0.000 0.000 0.249 908 D C -0.797 175.600 176.300 0.162 0.000 1.112 908 D CA -0.534 53.590 54.000 0.206 0.000 0.850 908 D CB 2.241 43.148 40.800 0.178 0.000 1.399 908 D HN 0.503 nan 8.370 nan 0.000 0.503 909 A N 3.988 126.871 122.820 0.105 0.000 2.376 909 A HA 0.360 4.680 4.320 -0.000 0.000 0.298 909 A C 0.541 178.131 177.584 0.010 0.000 1.271 909 A CA -0.477 51.601 52.037 0.068 0.000 0.926 909 A CB -0.052 18.946 19.000 -0.003 0.000 1.141 909 A HN 0.460 nan 8.150 nan 0.000 0.539 910 V N 2.831 122.760 119.914 0.024 0.000 2.780 910 V HA 0.083 4.203 4.120 -0.000 0.000 0.301 910 V C 1.751 177.822 176.094 -0.038 0.000 1.168 910 V CA 1.830 64.125 62.300 -0.009 0.000 1.305 910 V CB -0.469 31.365 31.823 0.018 0.000 0.858 910 V HN 1.887 nan 8.190 nan 0.000 0.502 911 G N 3.974 112.727 108.800 -0.078 0.000 2.296 911 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.282 911 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.282 911 G C 1.157 176.013 174.900 -0.074 0.000 1.014 911 G CA 0.762 45.815 45.100 -0.079 0.000 0.812 911 G HN 2.535 nan 8.290 nan 0.000 0.508 912 G N -1.543 107.207 108.800 -0.084 0.000 2.212 912 G HA2 0.122 4.082 3.960 -0.000 0.000 0.267 912 G HA3 0.122 4.082 3.960 -0.000 0.000 0.267 912 G C 1.423 176.285 174.900 -0.064 0.000 1.002 912 G CA 0.982 46.033 45.100 -0.082 0.000 0.729 912 G HN 2.150 nan 8.290 nan 0.000 0.517 913 G N -1.193 107.581 108.800 -0.043 0.000 2.562 913 G HA2 0.466 4.426 3.960 -0.000 0.000 0.233 913 G HA3 0.466 4.426 3.960 -0.000 0.000 0.233 913 G C 1.094 175.974 174.900 -0.034 0.000 1.266 913 G CA 1.156 46.239 45.100 -0.027 0.000 0.852 913 G HN 1.419 nan 8.290 nan 0.000 0.581 914 T N -2.147 112.390 114.554 -0.030 0.000 3.010 914 T HA 0.544 4.894 4.350 -0.000 0.000 0.253 914 T C 1.172 175.855 174.700 -0.028 0.000 0.939 914 T CA 0.792 62.869 62.100 -0.039 0.000 0.910 914 T CB -0.034 68.803 68.868 -0.052 0.000 1.226 914 T HN 1.063 nan 8.240 nan 0.000 0.508 915 A N 2.174 124.981 122.820 -0.021 0.000 2.386 915 A HA 0.572 4.892 4.320 -0.000 0.000 0.246 915 A C 0.090 177.670 177.584 -0.007 0.000 1.089 915 A CA -0.491 51.531 52.037 -0.025 0.000 0.790 915 A CB -0.327 18.664 19.000 -0.015 0.000 1.042 915 A HN 0.497 nan 8.150 nan 0.000 0.497 916 N N -0.265 118.410 118.700 -0.042 0.000 2.454 916 N HA 0.390 5.130 4.740 -0.000 0.000 0.254 916 N C 1.121 176.721 175.510 0.149 0.000 1.228 916 N CA 1.647 54.698 53.050 0.001 0.000 0.900 916 N CB 0.578 38.920 38.487 -0.243 0.000 1.089 916 N HN 1.217 nan 8.380 nan 0.000 0.449 917 G N 0.140 109.094 108.800 0.257 0.000 2.213 917 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.236 917 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.236 917 G C 0.117 175.093 174.900 0.127 0.000 0.991 917 G CA 0.172 45.385 45.100 0.189 0.000 0.629 917 G HN 0.640 nan 8.290 nan 0.000 0.517 918 T N 3.014 117.634 114.554 0.109 0.000 2.792 918 T HA 0.410 4.760 4.350 -0.000 0.000 0.286 918 T C 1.073 175.831 174.700 0.097 0.000 0.970 918 T CA 0.254 62.403 62.100 0.081 0.000 1.187 918 T CB 0.563 69.467 68.868 0.060 0.000 0.915 918 T HN 0.402 nan 8.240 nan 0.000 0.529 919 L N 3.813 125.084 121.223 0.081 0.000 2.453 919 L HA 0.376 4.716 4.340 -0.000 0.000 0.261 919 L C 0.466 177.387 176.870 0.086 0.000 1.179 919 L CA -0.867 54.022 54.840 0.082 0.000 0.813 919 L CB 0.259 42.360 42.059 0.070 0.000 1.110 919 L HN 0.397 nan 8.230 nan 0.000 0.466 920 I N 1.349 121.967 120.570 0.080 0.000 2.460 920 I HA 0.366 4.536 4.170 -0.000 0.000 0.298 920 I C 0.003 176.165 176.117 0.075 0.000 0.989 920 I CA -0.287 61.061 61.300 0.079 0.000 1.173 920 I CB 1.467 39.474 38.000 0.013 0.000 1.338 920 I HN 0.751 nan 8.210 nan 0.000 0.456 921 Q N 5.220 125.081 119.800 0.101 0.000 2.687 921 Q HA 0.738 5.078 4.340 -0.000 0.000 0.305 921 Q C -1.808 174.289 176.000 0.162 0.000 1.006 921 Q CA -1.026 54.851 55.803 0.123 0.000 0.763 921 Q CB 2.433 31.249 28.738 0.129 0.000 1.506 921 Q HN 0.455 nan 8.270 nan 0.000 0.459 922 L N 1.403 122.735 121.223 0.181 0.000 2.295 922 L HA 0.637 4.977 4.340 -0.000 0.000 0.285 922 L C -1.385 175.622 176.870 0.229 0.000 1.035 922 L CA -0.797 54.159 54.840 0.194 0.000 0.806 922 L CB 1.050 43.201 42.059 0.154 0.000 1.214 922 L HN 0.639 nan 8.230 nan 0.000 0.426 923 Y N 0.785 121.134 120.300 0.081 0.000 2.581 923 Y HA 0.253 4.803 4.550 -0.000 0.000 0.337 923 Y C 0.075 176.007 175.900 0.053 0.000 1.108 923 Y CA -0.751 57.384 58.100 0.058 0.000 1.033 923 Y CB 2.068 40.559 38.460 0.052 0.000 1.318 923 Y HN 0.507 nan 8.280 nan 0.000 0.459 924 S N 2.332 117.783 115.700 -0.415 0.000 2.626 924 S HA -0.029 4.441 4.470 -0.000 0.000 0.303 924 S C -0.306 174.348 174.600 0.091 0.000 1.256 924 S CA -0.039 58.069 58.200 -0.153 0.000 1.069 924 S CB -0.529 62.535 63.200 -0.227 0.000 0.807 924 S HN 0.627 nan 8.310 nan 0.000 0.500 925 c N 4.667 123.308 118.600 0.067 0.000 2.611 925 c HA 0.319 4.888 4.570 -0.000 0.000 0.416 925 c C 1.196 175.337 174.090 0.086 0.000 1.366 925 c CA -0.258 56.126 56.329 0.091 0.000 1.761 925 c CB -0.975 41.572 42.510 0.063 0.000 2.619 925 c HN 0.865 nan 8.230 nan 0.000 0.606 926 S N 1.841 117.592 115.700 0.085 0.000 2.704 926 S HA 0.385 4.855 4.470 -0.000 0.000 0.296 926 S C 0.384 174.999 174.600 0.025 0.000 1.138 926 S CA -0.695 57.538 58.200 0.056 0.000 0.875 926 S CB 1.262 64.499 63.200 0.061 0.000 1.151 926 S HN 0.761 nan 8.310 nan 0.000 0.500 927 N N 0.940 119.643 118.700 0.005 0.000 2.336 927 N HA 0.125 4.865 4.740 -0.000 0.000 0.189 927 N C 0.765 176.253 175.510 -0.037 0.000 1.113 927 N CA 0.024 53.066 53.050 -0.013 0.000 0.858 927 N CB -0.009 38.471 38.487 -0.013 0.000 0.970 927 N HN 0.725 nan 8.380 nan 0.000 0.471 928 G N 0.647 109.424 108.800 -0.038 0.000 2.647 928 G HA2 0.009 3.969 3.960 -0.000 0.000 0.234 928 G HA3 0.009 3.969 3.960 -0.000 0.000 0.234 928 G C 0.994 175.825 174.900 -0.115 0.000 1.252 928 G CA -0.029 45.030 45.100 -0.068 0.000 0.846 928 G HN 0.248 nan 8.290 nan 0.000 0.589 929 S N -0.168 115.449 115.700 -0.138 0.000 2.561 929 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 929 S C 1.501 175.921 174.600 -0.299 0.000 0.977 929 S CA 0.684 58.766 58.200 -0.198 0.000 0.926 929 S CB -0.115 62.989 63.200 -0.160 0.000 0.769 929 S HN 0.746 nan 8.310 nan 0.000 0.533 930 N N 0.890 119.440 118.700 -0.250 0.000 2.268 930 N HA 0.087 4.827 4.740 -0.000 0.000 0.204 930 N C 0.626 175.959 175.510 -0.296 0.000 1.124 930 N CA -0.097 52.780 53.050 -0.290 0.000 0.838 930 N CB -0.051 38.338 38.487 -0.164 0.000 0.994 930 N HN 0.556 nan 8.380 nan 0.000 0.489 931 Q N -0.457 119.157 119.800 -0.310 0.000 2.073 931 Q HA 0.238 4.578 4.340 -0.000 0.000 0.215 931 Q C -0.592 175.256 176.000 -0.254 0.000 0.776 931 Q CA -0.269 55.454 55.803 -0.132 0.000 1.008 931 Q CB 1.389 30.141 28.738 0.024 0.000 1.196 931 Q HN 0.124 nan 8.270 nan 0.000 0.458 932 R N 0.033 120.195 120.500 -0.564 0.000 2.460 932 R HA 0.418 4.758 4.340 -0.000 0.000 0.303 932 R C -1.913 173.946 176.300 -0.735 0.000 0.968 932 R CA -0.048 55.802 56.100 -0.416 0.000 0.889 932 R CB 0.794 30.941 30.300 -0.254 0.000 1.123 932 R HN -0.083 nan 8.270 nan 0.000 0.455 933 W N 1.995 123.254 121.300 -0.069 0.000 2.781 933 W HA 0.332 4.992 4.660 -0.000 0.000 0.333 933 W C -0.439 176.037 176.519 -0.072 0.000 1.047 933 W CA -0.822 56.474 57.345 -0.082 0.000 1.236 933 W CB 2.138 31.525 29.460 -0.120 0.000 1.394 933 W HN 0.351 nan 8.180 nan 0.000 0.466 934 T N 3.620 118.247 114.554 0.123 0.000 2.767 934 T HA 0.323 4.673 4.350 -0.000 0.000 0.288 934 T C 0.220 174.961 174.700 0.070 0.000 0.963 934 T CA -0.623 61.515 62.100 0.064 0.000 1.019 934 T CB 0.348 69.230 68.868 0.024 0.000 0.923 934 T HN 0.239 nan 8.240 nan 0.000 0.468 935 R N 4.915 125.439 120.500 0.039 0.000 2.441 935 R HA 0.267 4.607 4.340 -0.000 0.000 0.300 935 R C 0.207 176.524 176.300 0.027 0.000 1.284 935 R CA 0.038 56.153 56.100 0.025 0.000 1.069 935 R CB -0.541 29.760 30.300 0.001 0.000 1.087 935 R HN 0.700 nan 8.270 nan 0.000 0.519 936 T N 0.000 114.577 114.554 0.038 0.000 3.816 936 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 936 T CA 0.000 62.121 62.100 0.035 0.000 1.349 936 T CB 0.000 68.892 68.868 0.040 0.000 0.612 936 T HN 0.000 nan 8.240 nan 0.000 0.658