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 1isx_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 0.000 177.577 177.584 -0.012 0.000 1.274 501 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 501 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 502 E N 0.410 120.602 120.200 -0.013 0.000 2.453 502 E HA -0.085 4.265 4.350 -0.000 0.000 0.207 502 E C 0.933 177.521 176.600 -0.021 0.000 1.212 502 E CA 1.131 57.519 56.400 -0.021 0.000 0.959 502 E CB -0.487 29.201 29.700 -0.020 0.000 0.957 502 E HN 0.647 nan 8.360 nan 0.000 0.540 503 S N -0.707 114.986 115.700 -0.011 0.000 2.523 503 S HA 0.032 4.502 4.470 -0.000 0.000 0.217 503 S C 0.728 175.345 174.600 0.028 0.000 0.996 503 S CA 0.059 58.264 58.200 0.008 0.000 0.921 503 S CB 0.269 63.473 63.200 0.006 0.000 0.829 503 S HN 0.334 nan 8.310 nan 0.000 0.495 504 T N -1.037 113.514 114.554 -0.005 0.000 2.907 504 T HA 0.644 4.994 4.350 -0.000 0.000 0.292 504 T C 0.904 175.544 174.700 -0.100 0.000 1.043 504 T CA -0.946 61.147 62.100 -0.012 0.000 1.003 504 T CB 1.247 70.092 68.868 -0.038 0.000 1.084 504 T HN 0.013 nan 8.240 nan 0.000 0.483 505 L N 1.499 122.599 121.223 -0.204 0.000 2.012 505 L HA 0.034 4.374 4.340 -0.000 0.000 0.210 505 L C 2.981 179.768 176.870 -0.138 0.000 1.073 505 L CA 1.962 56.568 54.840 -0.390 0.000 0.748 505 L CB -1.100 40.487 42.059 -0.786 0.000 0.891 505 L HN 0.983 nan 8.230 nan 0.000 0.431 506 G N -0.436 108.354 108.800 -0.016 0.000 2.421 506 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 506 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 506 G C 1.759 176.710 174.900 0.086 0.000 1.171 506 G CA 0.859 46.041 45.100 0.137 0.000 0.775 506 G HN 0.478 nan 8.290 nan 0.000 0.543 507 A N 0.939 123.773 122.820 0.024 0.000 1.969 507 A HA 0.338 4.658 4.320 -0.000 0.000 0.218 507 A C 2.774 180.364 177.584 0.011 0.000 1.169 507 A CA 2.113 54.160 52.037 0.017 0.000 0.635 507 A CB -0.633 18.366 19.000 -0.003 0.000 0.810 507 A HN 0.735 nan 8.150 nan 0.000 0.445 508 A N -0.003 122.809 122.820 -0.014 0.000 1.873 508 A HA 0.204 4.524 4.320 -0.000 0.000 0.215 508 A C 2.522 180.113 177.584 0.012 0.000 1.186 508 A CA 1.938 53.962 52.037 -0.023 0.000 0.616 508 A CB -1.109 17.846 19.000 -0.076 0.000 0.823 508 A HN 1.058 nan 8.150 nan 0.000 0.442 509 A N 0.009 122.859 122.820 0.051 0.000 1.940 509 A HA 0.080 4.400 4.320 -0.000 0.000 0.219 509 A C 2.448 180.077 177.584 0.075 0.000 1.176 509 A CA 2.210 54.309 52.037 0.104 0.000 0.631 509 A CB -1.026 18.109 19.000 0.226 0.000 0.814 509 A HN 1.168 nan 8.150 nan 0.000 0.446 510 A N -0.887 121.979 122.820 0.077 0.000 2.070 510 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 510 A C 1.982 179.589 177.584 0.038 0.000 1.159 510 A CA 1.509 53.584 52.037 0.064 0.000 0.656 510 A CB -0.509 18.527 19.000 0.060 0.000 0.800 510 A HN 0.692 nan 8.150 nan 0.000 0.453 511 Q N -0.143 119.673 119.800 0.027 0.000 2.437 511 Q HA -0.071 4.269 4.340 -0.000 0.000 0.210 511 Q C 1.564 177.572 176.000 0.013 0.000 0.972 511 Q CA 1.268 57.080 55.803 0.015 0.000 0.903 511 Q CB -0.069 28.673 28.738 0.006 0.000 0.967 511 Q HN 0.806 nan 8.270 nan 0.000 0.486 512 S N -2.327 113.383 115.700 0.017 0.000 2.650 512 S HA 0.354 4.824 4.470 -0.000 0.000 0.240 512 S C 1.082 175.689 174.600 0.012 0.000 1.007 512 S CA 0.106 58.312 58.200 0.010 0.000 0.984 512 S CB 1.023 64.226 63.200 0.005 0.000 0.910 512 S HN 0.391 nan 8.310 nan 0.000 0.509 513 G N 1.440 110.254 108.800 0.023 0.000 2.143 513 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.249 513 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.249 513 G C 0.071 174.992 174.900 0.036 0.000 0.981 513 G CA 0.131 45.250 45.100 0.031 0.000 0.665 513 G HN 0.634 nan 8.290 nan 0.000 0.528 514 R N -1.112 119.403 120.500 0.025 0.000 2.893 514 R HA 0.744 5.084 4.340 -0.000 0.000 0.245 514 R C 0.041 176.381 176.300 0.067 0.000 1.192 514 R CA -0.685 55.402 56.100 -0.022 0.000 1.077 514 R CB 0.829 31.067 30.300 -0.103 0.000 1.253 514 R HN 0.471 nan 8.270 nan 0.000 0.505 515 Y N -1.458 118.897 120.300 0.092 0.000 2.630 515 Y HA 0.717 5.267 4.550 -0.000 0.000 0.337 515 Y C -1.222 174.790 175.900 0.187 0.000 1.051 515 Y CA -1.853 56.324 58.100 0.127 0.000 1.121 515 Y CB 1.112 39.623 38.460 0.083 0.000 1.299 515 Y HN 0.430 nan 8.280 nan 0.000 0.498 516 F N 1.286 121.496 119.950 0.433 0.000 2.579 516 F HA 0.758 5.285 4.527 -0.000 0.000 0.325 516 F C -0.105 176.009 175.800 0.524 0.000 1.162 516 F CA -0.799 57.441 58.000 0.400 0.000 0.946 516 F CB 1.547 40.716 39.000 0.281 0.000 1.211 516 F HN 0.958 nan 8.300 nan 0.000 0.447 517 G N 1.916 110.954 108.800 0.397 0.000 2.932 517 G HA2 0.644 4.604 3.960 -0.000 0.000 0.283 517 G HA3 0.644 4.604 3.960 -0.000 0.000 0.283 517 G C -1.314 173.411 174.900 -0.292 0.000 1.336 517 G CA -0.694 44.509 45.100 0.172 0.000 1.056 517 G HN 0.632 nan 8.290 nan 0.000 0.522 518 T N -2.072 112.146 114.554 -0.561 0.000 2.787 518 T HA 0.630 4.980 4.350 -0.000 0.000 0.297 518 T C -1.047 173.387 174.700 -0.443 0.000 1.221 518 T CA 0.175 61.861 62.100 -0.689 0.000 1.006 518 T CB 1.375 69.452 68.868 -1.318 0.000 1.328 518 T HN 1.260 nan 8.240 nan 0.000 0.509 519 A N 2.872 125.384 122.820 -0.513 0.000 2.274 519 A HA 0.704 5.024 4.320 -0.000 0.000 0.309 519 A C -0.359 176.949 177.584 -0.458 0.000 1.226 519 A CA -0.600 51.024 52.037 -0.688 0.000 0.853 519 A CB 0.052 18.116 19.000 -1.560 0.000 1.146 519 A HN 0.668 nan 8.150 nan 0.000 0.518 520 I N 1.968 122.345 120.570 -0.323 0.000 2.392 520 I HA 0.461 4.631 4.170 -0.000 0.000 0.295 520 I C 0.581 176.596 176.117 -0.172 0.000 0.985 520 I CA -0.219 60.967 61.300 -0.190 0.000 1.221 520 I CB 1.382 39.261 38.000 -0.202 0.000 1.366 520 I HN 0.699 nan 8.210 nan 0.000 0.467 521 A N 4.268 127.009 122.820 -0.132 0.000 2.256 521 A HA 0.423 4.743 4.320 -0.000 0.000 0.317 521 A C 1.091 178.556 177.584 -0.198 0.000 1.318 521 A CA -0.310 51.621 52.037 -0.176 0.000 0.894 521 A CB 0.560 19.430 19.000 -0.218 0.000 1.165 521 A HN 0.840 nan 8.150 nan 0.000 0.525 522 S N 2.513 118.137 115.700 -0.128 0.000 2.402 522 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 522 S C 1.683 176.202 174.600 -0.136 0.000 1.030 522 S CA 1.660 59.794 58.200 -0.110 0.000 1.003 522 S CB -0.536 62.649 63.200 -0.026 0.000 0.813 522 S HN 1.189 nan 8.310 nan 0.000 0.477 523 G N 0.941 109.655 108.800 -0.143 0.000 2.679 523 G HA2 0.045 4.005 3.960 -0.000 0.000 0.212 523 G HA3 0.045 4.005 3.960 -0.000 0.000 0.212 523 G C 1.299 176.065 174.900 -0.223 0.000 1.137 523 G CA 0.136 45.150 45.100 -0.143 0.000 0.787 523 G HN 0.590 nan 8.290 nan 0.000 0.534 524 K N -0.376 119.804 120.400 -0.367 0.000 2.358 524 K HA 0.332 4.652 4.320 -0.000 0.000 0.200 524 K C 1.745 178.083 176.600 -0.438 0.000 1.030 524 K CA -0.336 55.602 56.287 -0.582 0.000 1.097 524 K CB 0.328 32.081 32.500 -1.245 0.000 0.862 524 K HN 0.218 nan 8.250 nan 0.000 0.534 525 L N 0.327 121.386 121.223 -0.273 0.000 2.456 525 L HA -0.060 4.280 4.340 -0.000 0.000 0.224 525 L C 1.923 178.760 176.870 -0.056 0.000 1.148 525 L CA 1.010 55.738 54.840 -0.186 0.000 0.825 525 L CB -0.260 41.637 42.059 -0.270 0.000 0.937 525 L HN 0.272 nan 8.230 nan 0.000 0.450 526 G N -1.723 107.041 108.800 -0.060 0.000 3.042 526 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.212 526 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.212 526 G C 0.289 175.187 174.900 -0.003 0.000 1.166 526 G CA -0.189 44.904 45.100 -0.012 0.000 0.767 526 G HN 0.145 nan 8.290 nan 0.000 0.546 527 D N 0.620 121.011 120.400 -0.016 0.000 2.411 527 D HA 0.281 4.921 4.640 -0.000 0.000 0.225 527 D C 1.288 177.636 176.300 0.081 0.000 1.156 527 D CA -0.170 53.837 54.000 0.012 0.000 0.874 527 D CB 1.173 41.953 40.800 -0.033 0.000 1.034 527 D HN -0.058 nan 8.370 nan 0.000 0.502 528 S N 2.530 118.266 115.700 0.061 0.000 2.387 528 S HA -0.205 4.265 4.470 -0.000 0.000 0.230 528 S C 1.919 176.556 174.600 0.062 0.000 1.035 528 S CA 1.335 59.575 58.200 0.068 0.000 1.014 528 S CB 0.062 63.289 63.200 0.045 0.000 0.836 528 S HN 0.700 nan 8.310 nan 0.000 0.466 529 A N 0.153 123.005 122.820 0.054 0.000 1.902 529 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 529 A C 1.928 179.534 177.584 0.038 0.000 1.181 529 A CA 1.551 53.607 52.037 0.032 0.000 0.623 529 A CB -0.862 18.156 19.000 0.031 0.000 0.818 529 A HN 0.609 nan 8.150 nan 0.000 0.443 530 Y N 1.721 121.984 120.300 -0.061 0.000 2.109 530 Y HA -0.226 4.323 4.550 -0.000 0.000 0.285 530 Y C 2.951 178.810 175.900 -0.067 0.000 1.131 530 Y CA 2.763 60.811 58.100 -0.087 0.000 1.121 530 Y CB -0.735 37.661 38.460 -0.105 0.000 0.987 530 Y HN 0.430 nan 8.280 nan 0.000 0.495 531 T N -3.382 111.215 114.554 0.072 0.000 2.833 531 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 531 T C 1.811 176.579 174.700 0.114 0.000 1.054 531 T CA 1.780 63.944 62.100 0.106 0.000 1.135 531 T CB -1.107 67.931 68.868 0.284 0.000 0.869 531 T HN 0.362 nan 8.240 nan 0.000 0.466 532 T N 2.119 116.693 114.554 0.033 0.000 2.684 532 T HA 0.064 4.414 4.350 -0.000 0.000 0.267 532 T C 1.886 176.534 174.700 -0.088 0.000 1.036 532 T CA 1.492 63.586 62.100 -0.010 0.000 1.148 532 T CB -0.419 68.433 68.868 -0.028 0.000 0.863 532 T HN 0.432 nan 8.240 nan 0.000 0.436 533 I N 1.065 121.520 120.570 -0.193 0.000 2.233 533 I HA -0.110 4.060 4.170 -0.000 0.000 0.243 533 I C 2.965 178.922 176.117 -0.266 0.000 1.093 533 I CA 0.983 62.067 61.300 -0.361 0.000 1.380 533 I CB -0.577 37.033 38.000 -0.651 0.000 1.067 533 I HN 0.176 nan 8.210 nan 0.000 0.413 534 A N 0.077 122.797 122.820 -0.167 0.000 1.873 534 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 534 A C 2.518 180.287 177.584 0.309 0.000 1.193 534 A CA 2.528 54.646 52.037 0.135 0.000 0.629 534 A CB -0.999 17.928 19.000 -0.120 0.000 0.826 534 A HN 0.395 nan 8.150 nan 0.000 0.447 535 S N -1.055 114.813 115.700 0.280 0.000 2.368 535 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 535 S C 2.240 176.832 174.600 -0.015 0.000 1.030 535 S CA 1.590 59.850 58.200 0.099 0.000 0.999 535 S CB -0.366 62.842 63.200 0.014 0.000 0.844 535 S HN 0.618 nan 8.310 nan 0.000 0.459 536 R N 0.262 120.727 120.500 -0.058 0.000 2.073 536 R HA -0.004 4.336 4.340 -0.000 0.000 0.229 536 R C 1.733 177.940 176.300 -0.154 0.000 1.120 536 R CA 1.483 57.523 56.100 -0.099 0.000 0.967 536 R CB -0.132 30.104 30.300 -0.107 0.000 0.862 536 R HN 0.354 nan 8.270 nan 0.000 0.436 537 E N -0.469 119.543 120.200 -0.313 0.000 2.318 537 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 537 E C -0.258 175.953 176.600 -0.648 0.000 0.998 537 E CA 0.480 56.537 56.400 -0.571 0.000 0.859 537 E CB 0.288 29.438 29.700 -0.916 0.000 0.812 537 E HN 0.145 nan 8.360 nan 0.000 0.492 538 F N 1.188 121.209 119.950 0.119 0.000 2.561 538 F HA 0.264 4.791 4.527 -0.000 0.000 0.321 538 F C 0.857 176.722 175.800 0.108 0.000 1.065 538 F CA -1.243 56.859 58.000 0.170 0.000 0.934 538 F CB 0.918 40.035 39.000 0.195 0.000 1.215 538 F HN -0.211 nan 8.300 nan 0.000 0.471 539 N N 0.583 119.475 118.700 0.320 0.000 2.238 539 N HA 0.353 5.092 4.740 -0.000 0.000 0.235 539 N C -0.717 174.847 175.510 0.090 0.000 1.209 539 N CA -0.075 53.071 53.050 0.160 0.000 0.879 539 N CB 0.791 39.361 38.487 0.137 0.000 1.136 539 N HN 0.575 nan 8.380 nan 0.000 0.517 540 M N 0.452 120.117 119.600 0.107 0.000 2.378 540 M HA 0.556 5.036 4.480 -0.000 0.000 0.289 540 M C -2.181 174.088 176.300 -0.050 0.000 1.136 540 M CA -0.854 54.392 55.300 -0.091 0.000 0.917 540 M CB 2.402 34.801 32.600 -0.335 0.000 1.669 540 M HN -0.156 nan 8.290 nan 0.000 0.461 541 V N 3.056 122.911 119.914 -0.099 0.000 2.709 541 V HA 0.788 4.908 4.120 -0.000 0.000 0.308 541 V C -0.697 175.320 176.094 -0.127 0.000 1.062 541 V CA -0.523 61.730 62.300 -0.077 0.000 0.901 541 V CB 2.495 34.336 31.823 0.030 0.000 1.003 541 V HN 0.901 nan 8.190 nan 0.000 0.425 542 T N 3.341 117.805 114.554 -0.150 0.000 2.841 542 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 542 T C -0.028 174.578 174.700 -0.157 0.000 1.000 542 T CA -0.307 61.712 62.100 -0.134 0.000 0.977 542 T CB 1.718 70.541 68.868 -0.076 0.000 0.979 542 T HN 0.939 nan 8.240 nan 0.000 0.446 543 A N 1.867 124.645 122.820 -0.070 0.000 2.404 543 A HA 0.298 4.618 4.320 -0.000 0.000 0.273 543 A C 1.333 178.896 177.584 -0.036 0.000 1.144 543 A CA -0.383 51.630 52.037 -0.040 0.000 0.806 543 A CB -0.014 19.013 19.000 0.046 0.000 1.080 543 A HN 1.067 nan 8.150 nan 0.000 0.509 544 E N 2.146 122.241 120.200 -0.175 0.000 2.153 544 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 544 E C 0.651 177.335 176.600 0.141 0.000 0.988 544 E CA 1.773 58.047 56.400 -0.209 0.000 0.811 544 E CB 0.089 29.576 29.700 -0.355 0.000 0.746 544 E HN 0.805 nan 8.360 nan 0.000 0.466 545 N N -1.372 117.406 118.700 0.129 0.000 1.983 545 N HA -0.027 4.713 4.740 -0.000 0.000 0.234 545 N C 0.743 176.356 175.510 0.172 0.000 1.339 545 N CA 0.195 53.357 53.050 0.186 0.000 0.826 545 N CB 0.260 38.825 38.487 0.129 0.000 1.156 545 N HN -0.027 nan 8.380 nan 0.000 0.468 546 E N 0.929 121.213 120.200 0.140 0.000 2.267 546 E HA 0.040 4.390 4.350 -0.000 0.000 0.197 546 E C 1.188 177.928 176.600 0.234 0.000 0.998 546 E CA 1.054 57.551 56.400 0.161 0.000 0.830 546 E CB -0.039 29.745 29.700 0.141 0.000 0.751 546 E HN 0.371 nan 8.360 nan 0.000 0.491 547 M N -0.145 119.611 119.600 0.260 0.000 2.405 547 M HA 0.148 4.628 4.480 -0.000 0.000 0.292 547 M C -0.044 176.484 176.300 0.380 0.000 1.111 547 M CA -0.077 55.438 55.300 0.359 0.000 0.979 547 M CB 0.584 33.368 32.600 0.306 0.000 1.426 547 M HN -0.155 nan 8.290 nan 0.000 0.509 548 K N 0.570 121.147 120.400 0.296 0.000 2.149 548 K HA 0.263 4.582 4.320 -0.000 0.000 0.245 548 K C 1.107 177.867 176.600 0.266 0.000 1.024 548 K CA -0.287 56.163 56.287 0.271 0.000 0.899 548 K CB 1.209 33.858 32.500 0.249 0.000 1.038 548 K HN 0.061 nan 8.250 nan 0.000 0.496 549 I N 1.250 121.926 120.570 0.176 0.000 2.118 549 I HA -0.354 3.816 4.170 -0.000 0.000 0.241 549 I C 2.014 178.123 176.117 -0.013 0.000 1.070 549 I CA 1.612 62.898 61.300 -0.023 0.000 1.327 549 I CB -0.552 37.255 38.000 -0.323 0.000 1.034 549 I HN 0.739 nan 8.210 nan 0.000 0.405 550 D N 1.721 122.090 120.400 -0.051 0.000 2.178 550 D HA -0.159 4.481 4.640 -0.000 0.000 0.202 550 D C 1.982 178.304 176.300 0.037 0.000 0.974 550 D CA 1.514 55.488 54.000 -0.043 0.000 0.841 550 D CB -0.367 40.380 40.800 -0.089 0.000 0.953 550 D HN 0.372 nan 8.370 nan 0.000 0.478 551 A N 0.395 123.262 122.820 0.077 0.000 2.016 551 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 551 A C 2.282 179.911 177.584 0.075 0.000 1.162 551 A CA 1.930 54.019 52.037 0.085 0.000 0.662 551 A CB -0.698 18.375 19.000 0.121 0.000 0.812 551 A HN 0.452 nan 8.150 nan 0.000 0.450 552 T N -3.560 111.078 114.554 0.140 0.000 3.037 552 T HA 0.194 4.544 4.350 -0.000 0.000 0.252 552 T C 0.580 175.284 174.700 0.007 0.000 1.073 552 T CA 0.743 62.877 62.100 0.056 0.000 1.091 552 T CB 0.104 69.152 68.868 0.300 0.000 0.935 552 T HN 0.417 nan 8.240 nan 0.000 0.488 553 E N 1.479 121.753 120.200 0.123 0.000 3.352 553 E HA 0.292 4.642 4.350 -0.000 0.000 0.254 553 E C -2.381 174.322 176.600 0.171 0.000 1.229 553 E CA -2.086 54.299 56.400 -0.024 0.000 0.949 553 E CB 1.370 31.123 29.700 0.089 0.000 1.373 553 E HN 0.070 nan 8.360 nan 0.000 0.392 554 P HA -0.169 nan 4.420 nan 0.000 0.216 554 P C -0.120 177.304 177.300 0.206 0.000 1.153 554 P CA 1.229 64.398 63.100 0.116 0.000 0.858 554 P CB 0.268 31.967 31.700 -0.002 0.000 0.789 555 Q N -1.831 117.900 119.800 -0.114 0.000 2.423 555 Q HA 0.276 4.616 4.340 -0.000 0.000 0.278 555 Q C -0.372 174.940 176.000 -1.147 0.000 1.097 555 Q CA -1.004 54.468 55.803 -0.552 0.000 0.809 555 Q CB 1.947 30.485 28.738 -0.332 0.000 1.391 555 Q HN -0.051 nan 8.270 nan 0.000 0.428 556 R N -0.119 119.233 120.500 -1.912 0.000 2.473 556 R HA 0.177 4.517 4.340 -0.000 0.000 0.315 556 R C 0.847 176.637 176.300 -0.850 0.000 0.972 556 R CA 1.757 56.771 56.100 -1.809 0.000 1.047 556 R CB -0.409 29.036 30.300 -1.425 0.000 0.932 556 R HN 0.929 nan 8.270 nan 0.000 0.411 557 G N 2.828 111.204 108.800 -0.707 0.000 2.199 557 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.254 557 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.254 557 G C 0.019 174.694 174.900 -0.376 0.000 0.982 557 G CA 0.303 45.166 45.100 -0.394 0.000 0.632 557 G HN 0.602 nan 8.290 nan 0.000 0.529 558 Q N 0.133 119.613 119.800 -0.534 0.000 2.394 558 Q HA 0.642 4.982 4.340 -0.000 0.000 0.259 558 Q C -0.739 174.973 176.000 -0.481 0.000 1.021 558 Q CA -0.791 54.800 55.803 -0.353 0.000 0.805 558 Q CB 0.288 28.864 28.738 -0.270 0.000 1.226 558 Q HN 0.193 nan 8.270 nan 0.000 0.476 559 F N 2.225 122.083 119.950 -0.155 0.000 2.379 559 F HA 0.392 4.919 4.527 -0.000 0.000 0.332 559 F C 0.702 176.218 175.800 -0.474 0.000 1.096 559 F CA -0.482 57.320 58.000 -0.330 0.000 1.105 559 F CB 1.093 39.924 39.000 -0.282 0.000 1.189 559 F HN 0.433 nan 8.300 nan 0.000 0.515 560 N N 2.632 120.995 118.700 -0.562 0.000 2.480 560 N HA 0.250 4.990 4.740 -0.000 0.000 0.289 560 N C -1.122 174.009 175.510 -0.631 0.000 1.073 560 N CA -0.298 52.492 53.050 -0.435 0.000 0.885 560 N CB 0.880 39.251 38.487 -0.193 0.000 1.421 560 N HN 0.414 nan 8.380 nan 0.000 0.503 561 F N 1.024 120.933 119.950 -0.069 0.000 2.698 561 F HA 0.149 4.676 4.527 -0.000 0.000 0.304 561 F C 2.172 177.999 175.800 0.045 0.000 1.108 561 F CA -0.290 57.661 58.000 -0.082 0.000 1.263 561 F CB 0.204 38.861 39.000 -0.571 0.000 1.013 561 F HN 0.455 nan 8.300 nan 0.000 0.532 562 S N 0.446 116.237 115.700 0.151 0.000 2.356 562 S HA -0.216 4.254 4.470 -0.000 0.000 0.223 562 S C 2.336 177.037 174.600 0.168 0.000 1.032 562 S CA 1.130 59.420 58.200 0.149 0.000 1.005 562 S CB -0.695 62.559 63.200 0.090 0.000 0.867 562 S HN 0.260 nan 8.310 nan 0.000 0.449 563 A N 1.988 124.898 122.820 0.149 0.000 1.873 563 A HA 0.273 4.593 4.320 -0.000 0.000 0.215 563 A C 2.437 180.145 177.584 0.206 0.000 1.186 563 A CA 1.479 53.603 52.037 0.144 0.000 0.616 563 A CB -1.736 17.330 19.000 0.110 0.000 0.823 563 A HN 0.653 nan 8.150 nan 0.000 0.442 564 G N -0.320 108.658 108.800 0.296 0.000 2.422 564 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 564 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 564 G C 1.094 176.260 174.900 0.443 0.000 1.146 564 G CA 1.234 46.568 45.100 0.390 0.000 0.769 564 G HN 0.440 nan 8.290 nan 0.000 0.547 565 D N 0.303 120.985 120.400 0.470 0.000 2.178 565 D HA -0.015 4.624 4.640 -0.000 0.000 0.202 565 D C 2.685 179.204 176.300 0.364 0.000 0.974 565 D CA 0.419 54.696 54.000 0.463 0.000 0.841 565 D CB -0.156 40.874 40.800 0.383 0.000 0.953 565 D HN 0.249 nan 8.370 nan 0.000 0.478 566 R N 0.168 120.830 120.500 0.269 0.000 2.091 566 R HA -0.079 4.261 4.340 -0.000 0.000 0.238 566 R C 2.320 178.756 176.300 0.227 0.000 1.136 566 R CA 0.811 57.038 56.100 0.212 0.000 0.959 566 R CB -0.413 29.972 30.300 0.141 0.000 0.856 566 R HN 0.088 nan 8.270 nan 0.000 0.437 567 V N 0.072 120.111 119.914 0.208 0.000 2.270 567 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 567 V C 1.941 178.185 176.094 0.250 0.000 1.043 567 V CA 1.789 64.196 62.300 0.179 0.000 1.014 567 V CB -0.650 31.239 31.823 0.110 0.000 0.645 567 V HN 0.294 nan 8.190 nan 0.000 0.447 568 Y N 2.043 122.435 120.300 0.153 0.000 2.081 568 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 568 Y C 2.589 178.579 175.900 0.150 0.000 1.163 568 Y CA 2.234 60.409 58.100 0.124 0.000 1.135 568 Y CB -0.443 38.117 38.460 0.166 0.000 0.970 568 Y HN 0.296 nan 8.280 nan 0.000 0.498 569 N N -0.396 118.460 118.700 0.259 0.000 2.069 569 N HA -0.269 4.471 4.740 -0.000 0.000 0.191 569 N C 1.591 177.136 175.510 0.059 0.000 1.031 569 N CA 1.771 54.904 53.050 0.138 0.000 0.852 569 N CB -1.276 37.343 38.487 0.220 0.000 1.018 569 N HN 0.672 nan 8.380 nan 0.000 0.423 570 W N 1.910 123.196 121.300 -0.023 0.000 2.358 570 W HA -0.068 4.592 4.660 -0.000 0.000 0.303 570 W C 2.379 178.846 176.519 -0.087 0.000 1.208 570 W CA 2.187 59.513 57.345 -0.032 0.000 1.274 570 W CB -0.313 29.151 29.460 0.006 0.000 1.138 570 W HN 0.101 nan 8.180 nan 0.000 0.515 571 A N 0.181 123.065 122.820 0.107 0.000 1.858 571 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 571 A C 2.080 179.476 177.584 -0.314 0.000 1.190 571 A CA 3.085 55.065 52.037 -0.095 0.000 0.617 571 A CB -1.599 17.367 19.000 -0.056 0.000 0.827 571 A HN 0.547 nan 8.150 nan 0.000 0.443 572 V N -2.121 117.556 119.914 -0.395 0.000 2.548 572 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 572 V C 2.353 178.287 176.094 -0.267 0.000 1.055 572 V CA 2.355 64.446 62.300 -0.348 0.000 1.065 572 V CB -1.239 30.337 31.823 -0.412 0.000 0.681 572 V HN 0.573 nan 8.190 nan 0.000 0.462 573 Q N 1.257 120.893 119.800 -0.274 0.000 2.291 573 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 573 Q C 1.526 177.332 176.000 -0.323 0.000 0.976 573 Q CA 1.803 57.458 55.803 -0.248 0.000 0.875 573 Q CB -0.204 28.401 28.738 -0.222 0.000 0.927 573 Q HN 0.748 nan 8.270 nan 0.000 0.450 574 N N -0.805 117.621 118.700 -0.456 0.000 2.275 574 N HA 0.165 4.905 4.740 -0.000 0.000 0.236 574 N C -0.233 175.094 175.510 -0.304 0.000 1.154 574 N CA 0.686 53.456 53.050 -0.467 0.000 0.866 574 N CB 1.154 39.136 38.487 -0.841 0.000 1.093 574 N HN 0.337 nan 8.380 nan 0.000 0.515 575 G N 1.327 109.989 108.800 -0.231 0.000 2.249 575 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.273 575 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.273 575 G C -0.150 174.674 174.900 -0.127 0.000 1.036 575 G CA 0.503 45.511 45.100 -0.152 0.000 0.824 575 G HN 0.269 nan 8.290 nan 0.000 0.504 576 K N -0.130 120.176 120.400 -0.157 0.000 2.203 576 K HA 0.607 4.927 4.320 -0.000 0.000 0.251 576 K C 0.639 177.161 176.600 -0.129 0.000 0.944 576 K CA -0.614 55.609 56.287 -0.106 0.000 0.829 576 K CB 1.514 33.974 32.500 -0.067 0.000 1.125 576 K HN 0.350 nan 8.250 nan 0.000 0.430 577 Q N 0.491 120.221 119.800 -0.117 0.000 2.318 577 Q HA 0.499 4.839 4.340 -0.000 0.000 0.222 577 Q C -0.716 175.184 176.000 -0.166 0.000 1.003 577 Q CA -0.829 54.892 55.803 -0.137 0.000 0.936 577 Q CB 1.365 30.015 28.738 -0.147 0.000 1.204 577 Q HN 0.236 nan 8.270 nan 0.000 0.524 578 V N 1.121 120.936 119.914 -0.164 0.000 2.709 578 V HA 0.413 4.533 4.120 -0.000 0.000 0.308 578 V C -0.745 175.190 176.094 -0.265 0.000 1.062 578 V CA -0.825 61.365 62.300 -0.183 0.000 0.901 578 V CB 1.958 33.719 31.823 -0.104 0.000 1.003 578 V HN 0.652 nan 8.190 nan 0.000 0.425 579 R N 2.358 122.688 120.500 -0.283 0.000 2.255 579 R HA 0.574 4.914 4.340 -0.000 0.000 0.326 579 R C 0.338 176.377 176.300 -0.434 0.000 0.986 579 R CA -0.448 55.462 56.100 -0.316 0.000 0.847 579 R CB 1.811 31.992 30.300 -0.198 0.000 1.111 579 R HN 0.913 nan 8.270 nan 0.000 0.452 580 G N 1.686 109.984 108.800 -0.837 0.000 2.370 580 G HA2 0.170 4.130 3.960 -0.000 0.000 0.272 580 G HA3 0.170 4.130 3.960 -0.000 0.000 0.272 580 G C -0.938 173.756 174.900 -0.343 0.000 1.208 580 G CA 0.010 44.319 45.100 -1.318 0.000 0.856 580 G HN 0.645 nan 8.290 nan 0.000 0.500 581 H N 0.164 119.179 119.070 -0.091 0.000 3.018 581 H HA 0.616 5.172 4.556 -0.000 0.000 0.334 581 H C -0.781 174.708 175.328 0.268 0.000 0.983 581 H CA -0.321 55.806 56.048 0.132 0.000 1.363 581 H CB 2.144 31.947 29.762 0.069 0.000 1.668 581 H HN 0.633 nan 8.280 nan 0.000 0.513 582 T N 4.703 119.253 114.554 -0.007 0.000 2.923 582 T HA 0.271 4.621 4.350 -0.000 0.000 0.311 582 T C 0.581 175.387 174.700 0.177 0.000 1.183 582 T CA -0.686 61.388 62.100 -0.042 0.000 1.020 582 T CB 1.102 69.576 68.868 -0.657 0.000 1.165 582 T HN 0.578 nan 8.240 nan 0.000 0.482 583 L N 2.022 123.338 121.223 0.155 0.000 2.162 583 L HA 0.483 4.823 4.340 -0.000 0.000 0.205 583 L C 1.255 178.256 176.870 0.217 0.000 1.086 583 L CA 0.425 55.348 54.840 0.137 0.000 0.778 583 L CB -0.170 41.826 42.059 -0.105 0.000 0.928 583 L HN 0.691 nan 8.230 nan 0.000 0.446 584 A N -1.127 121.809 122.820 0.193 0.000 2.353 584 A HA 0.557 4.877 4.320 -0.000 0.000 0.299 584 A C -1.981 175.857 177.584 0.423 0.000 1.089 584 A CA -0.203 52.013 52.037 0.298 0.000 0.736 584 A CB 1.073 20.303 19.000 0.384 0.000 1.195 584 A HN 0.180 nan 8.150 nan 0.000 0.447 585 W N 3.821 125.180 121.300 0.098 0.000 3.419 585 W HA 0.343 5.003 4.660 -0.000 0.000 0.298 585 W C 0.445 176.956 176.519 -0.012 0.000 1.260 585 W CA -0.818 56.580 57.345 0.089 0.000 1.199 585 W CB 0.790 30.238 29.460 -0.021 0.000 1.349 585 W HN 0.825 nan 8.180 nan 0.000 0.557 586 H N 1.100 120.197 119.070 0.044 0.000 2.529 586 H HA 0.167 4.723 4.556 -0.000 0.000 0.277 586 H C 0.077 175.097 175.328 -0.514 0.000 0.999 586 H CA 1.033 56.948 56.048 -0.222 0.000 1.256 586 H CB 0.179 29.894 29.762 -0.078 0.000 1.402 586 H HN 0.080 nan 8.280 nan 0.000 0.566 587 S N 0.118 114.731 115.700 -1.812 0.000 2.651 587 S HA 0.187 4.657 4.470 -0.000 0.000 0.291 587 S C -0.042 173.770 174.600 -1.314 0.000 1.141 587 S CA -0.465 56.708 58.200 -1.711 0.000 1.027 587 S CB 0.896 62.803 63.200 -2.155 0.000 1.043 587 S HN 0.540 nan 8.310 nan 0.000 0.530 588 Q N 0.816 120.137 119.800 -0.798 0.000 2.453 588 Q HA -0.203 4.137 4.340 -0.000 0.000 0.294 588 Q C -0.679 175.093 176.000 -0.381 0.000 1.295 588 Q CA 0.703 56.220 55.803 -0.477 0.000 0.853 588 Q CB -1.223 27.293 28.738 -0.371 0.000 1.193 588 Q HN 0.661 nan 8.270 nan 0.000 0.461 589 Q N 1.055 120.606 119.800 -0.414 0.000 2.235 589 Q HA 0.390 4.730 4.340 -0.000 0.000 0.250 589 Q C -1.983 173.769 176.000 -0.413 0.000 0.909 589 Q CA -1.908 53.641 55.803 -0.422 0.000 0.910 589 Q CB 0.969 29.437 28.738 -0.450 0.000 1.223 589 Q HN 0.129 nan 8.270 nan 0.000 0.432 590 P HA -0.090 nan 4.420 nan 0.000 0.269 590 P C 0.415 177.420 177.300 -0.492 0.000 1.215 590 P CA 0.191 63.033 63.100 -0.429 0.000 0.780 590 P CB 0.671 32.104 31.700 -0.445 0.000 0.898 591 G N 2.289 110.941 108.800 -0.247 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 1.406 176.211 174.900 -0.157 0.000 1.160 591 G CA 0.631 45.632 45.100 -0.165 0.000 0.767 591 G HN 0.772 nan 8.290 nan 0.000 0.571 592 W N 0.004 121.252 121.300 -0.088 0.000 2.350 592 W HA -0.012 4.648 4.660 -0.000 0.000 0.289 592 W C 2.076 178.542 176.519 -0.089 0.000 1.215 592 W CA 1.117 58.411 57.345 -0.084 0.000 1.236 592 W CB -0.794 28.613 29.460 -0.088 0.000 1.130 592 W HN 0.306 nan 8.180 nan 0.000 0.541 593 M N 1.351 120.371 119.600 -0.965 0.000 2.287 593 M HA -0.119 4.361 4.480 -0.000 0.000 0.266 593 M C 2.433 178.483 176.300 -0.417 0.000 1.079 593 M CA 1.519 56.303 55.300 -0.860 0.000 1.146 593 M CB -0.254 31.571 32.600 -1.291 0.000 1.374 593 M HN -0.039 nan 8.290 nan 0.000 0.435 594 Q N -0.066 119.510 119.800 -0.373 0.000 2.226 594 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 594 Q C 1.770 177.677 176.000 -0.154 0.000 0.975 594 Q CA 1.847 57.505 55.803 -0.243 0.000 0.866 594 Q CB -0.186 28.423 28.738 -0.215 0.000 0.915 594 Q HN 0.660 nan 8.270 nan 0.000 0.440 595 S N -0.527 115.104 115.700 -0.115 0.000 2.603 595 S HA 0.137 4.607 4.470 -0.000 0.000 0.220 595 S C 0.668 175.245 174.600 -0.038 0.000 0.967 595 S CA -0.192 57.974 58.200 -0.057 0.000 0.920 595 S CB -0.035 63.154 63.200 -0.019 0.000 0.773 595 S HN 0.111 nan 8.310 nan 0.000 0.529 596 L N 2.338 123.529 121.223 -0.055 0.000 2.379 596 L HA 0.679 5.019 4.340 -0.000 0.000 0.269 596 L C 0.295 177.131 176.870 -0.056 0.000 1.084 596 L CA -0.526 54.298 54.840 -0.028 0.000 0.802 596 L CB 1.560 43.620 42.059 0.001 0.000 1.175 596 L HN 0.393 nan 8.230 nan 0.000 0.448 597 S N -0.146 115.532 115.700 -0.038 0.000 2.615 597 S HA 0.827 5.297 4.470 -0.000 0.000 0.269 597 S C -0.176 174.406 174.600 -0.030 0.000 1.161 597 S CA -0.195 57.975 58.200 -0.050 0.000 0.817 597 S CB 1.464 64.636 63.200 -0.047 0.000 1.131 597 S HN 1.263 nan 8.310 nan 0.000 0.467 598 G N 1.963 110.743 108.800 -0.034 0.000 2.578 598 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.275 598 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.275 598 G C 1.030 175.931 174.900 0.002 0.000 1.271 598 G CA 1.282 46.374 45.100 -0.013 0.000 0.941 598 G HN 2.209 nan 8.290 nan 0.000 0.564 599 S N -1.474 114.235 115.700 0.015 0.000 2.400 599 S HA -0.166 4.304 4.470 -0.000 0.000 0.232 599 S C 2.223 176.843 174.600 0.033 0.000 1.025 599 S CA 2.733 60.950 58.200 0.027 0.000 0.993 599 S CB -0.936 62.280 63.200 0.027 0.000 0.808 599 S HN 1.240 nan 8.310 nan 0.000 0.478 600 T N 2.601 117.172 114.554 0.028 0.000 2.788 600 T HA 0.074 4.424 4.350 -0.000 0.000 0.268 600 T C 1.684 176.416 174.700 0.054 0.000 1.044 600 T CA 1.210 63.334 62.100 0.040 0.000 1.139 600 T CB -0.443 68.446 68.868 0.035 0.000 0.867 600 T HN 0.315 nan 8.240 nan 0.000 0.454 601 L N 0.603 121.843 121.223 0.028 0.000 2.072 601 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 601 L C 2.805 179.696 176.870 0.034 0.000 1.079 601 L CA 1.260 56.109 54.840 0.015 0.000 0.752 601 L CB -0.221 41.810 42.059 -0.047 0.000 0.906 601 L HN 0.108 nan 8.230 nan 0.000 0.436 602 R N 0.327 120.848 120.500 0.035 0.000 2.096 602 R HA -0.282 4.057 4.340 -0.000 0.000 0.240 602 R C 2.182 178.537 176.300 0.092 0.000 1.139 602 R CA 2.248 58.389 56.100 0.068 0.000 0.952 602 R CB -0.693 29.650 30.300 0.071 0.000 0.854 602 R HN 0.336 nan 8.270 nan 0.000 0.436 603 Q N -0.395 119.456 119.800 0.084 0.000 2.119 603 Q HA 0.110 4.450 4.340 -0.000 0.000 0.201 603 Q C 1.866 177.942 176.000 0.127 0.000 0.972 603 Q CA 1.943 57.802 55.803 0.093 0.000 0.847 603 Q CB -0.405 28.378 28.738 0.074 0.000 0.903 603 Q HN 0.429 nan 8.270 nan 0.000 0.433 604 A N 0.383 123.290 122.820 0.145 0.000 1.902 604 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 604 A C 2.133 179.861 177.584 0.240 0.000 1.181 604 A CA 1.653 53.825 52.037 0.224 0.000 0.623 604 A CB -0.710 18.464 19.000 0.290 0.000 0.818 604 A HN 0.593 nan 8.150 nan 0.000 0.443 605 M N -0.381 119.320 119.600 0.168 0.000 2.080 605 M HA -0.156 4.324 4.480 -0.000 0.000 0.260 605 M C 1.956 178.380 176.300 0.207 0.000 1.068 605 M CA 2.027 57.432 55.300 0.176 0.000 1.109 605 M CB -0.340 32.349 32.600 0.150 0.000 1.342 605 M HN 0.434 nan 8.290 nan 0.000 0.405 606 I N 0.352 121.021 120.570 0.164 0.000 2.202 606 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 606 I C 1.862 178.062 176.117 0.138 0.000 1.091 606 I CA 1.258 62.634 61.300 0.127 0.000 1.368 606 I CB -0.761 37.298 38.000 0.098 0.000 1.058 606 I HN 0.309 nan 8.210 nan 0.000 0.410 607 D N -0.215 120.293 120.400 0.181 0.000 2.144 607 D HA -0.245 4.395 4.640 -0.000 0.000 0.199 607 D C 1.986 178.486 176.300 0.334 0.000 0.984 607 D CA 1.528 55.659 54.000 0.217 0.000 0.834 607 D CB -0.365 40.571 40.800 0.227 0.000 0.955 607 D HN 0.439 nan 8.370 nan 0.000 0.465 608 H N 0.611 119.865 119.070 0.306 0.000 2.321 608 H HA 0.008 4.564 4.556 -0.000 0.000 0.300 608 H C 2.207 177.668 175.328 0.222 0.000 1.087 608 H CA 1.210 57.504 56.048 0.409 0.000 1.319 608 H CB -0.311 29.636 29.762 0.309 0.000 1.379 608 H HN 0.051 nan 8.280 nan 0.000 0.501 609 I N 0.251 120.873 120.570 0.086 0.000 2.163 609 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 609 I C 2.024 178.027 176.117 -0.191 0.000 1.085 609 I CA 1.293 62.531 61.300 -0.105 0.000 1.347 609 I CB -0.338 37.626 38.000 -0.059 0.000 1.044 609 I HN 0.389 nan 8.210 nan 0.000 0.408 610 N N 1.126 119.759 118.700 -0.112 0.000 2.120 610 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 610 N C 1.895 177.246 175.510 -0.264 0.000 1.024 610 N CA 1.696 54.658 53.050 -0.147 0.000 0.852 610 N CB -0.732 37.711 38.487 -0.074 0.000 1.003 610 N HN 0.434 nan 8.380 nan 0.000 0.424 611 G N 0.964 109.520 108.800 -0.406 0.000 2.421 611 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 611 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 611 G C 1.751 176.293 174.900 -0.597 0.000 1.171 611 G CA 0.892 45.435 45.100 -0.929 0.000 0.775 611 G HN 0.200 nan 8.290 nan 0.000 0.543 612 V N 0.978 120.672 119.914 -0.366 0.000 2.307 612 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 612 V C 2.899 178.943 176.094 -0.083 0.000 1.045 612 V CA 1.944 64.230 62.300 -0.024 0.000 1.024 612 V CB -0.395 31.423 31.823 -0.008 0.000 0.651 612 V HN 0.347 nan 8.190 nan 0.000 0.449 613 M N 0.222 119.659 119.600 -0.272 0.000 2.229 613 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 613 M C 2.267 178.503 176.300 -0.107 0.000 1.063 613 M CA 1.845 57.017 55.300 -0.215 0.000 1.114 613 M CB -0.809 31.567 32.600 -0.372 0.000 1.387 613 M HN 0.497 nan 8.290 nan 0.000 0.420 614 G N -0.658 108.032 108.800 -0.184 0.000 2.421 614 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 614 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 614 G C 1.178 175.934 174.900 -0.240 0.000 1.171 614 G CA 1.420 46.411 45.100 -0.181 0.000 0.775 614 G HN 0.478 nan 8.290 nan 0.000 0.543 615 H N -0.456 118.318 119.070 -0.492 0.000 2.352 615 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 615 H C 1.416 176.304 175.328 -0.732 0.000 1.097 615 H CA 1.481 57.047 56.048 -0.803 0.000 1.311 615 H CB -0.152 28.577 29.762 -1.721 0.000 1.377 615 H HN 0.420 nan 8.280 nan 0.000 0.504 616 Y N 0.434 120.545 120.300 -0.316 0.000 2.524 616 Y HA 0.200 4.750 4.550 -0.000 0.000 0.266 616 Y C 0.671 176.508 175.900 -0.104 0.000 1.180 616 Y CA -0.367 57.587 58.100 -0.243 0.000 1.244 616 Y CB -0.158 38.324 38.460 0.036 0.000 1.125 616 Y HN 0.028 nan 8.280 nan 0.000 0.524 617 K N 0.708 121.102 120.400 -0.010 0.000 2.473 617 K HA 0.120 4.440 4.320 -0.000 0.000 0.277 617 K C 1.290 177.900 176.600 0.017 0.000 1.052 617 K CA 1.304 57.602 56.287 0.018 0.000 1.114 617 K CB -0.250 32.225 32.500 -0.042 0.000 0.869 617 K HN 0.595 nan 8.250 nan 0.000 0.481 618 G N 3.705 112.543 108.800 0.063 0.000 2.184 618 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 618 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 618 G C 0.494 175.432 174.900 0.063 0.000 0.975 618 G CA 0.752 45.883 45.100 0.052 0.000 0.642 618 G HN 0.728 nan 8.290 nan 0.000 0.536 619 K N -0.682 119.766 120.400 0.079 0.000 2.373 619 K HA 0.372 4.692 4.320 -0.000 0.000 0.200 619 K C 0.391 177.062 176.600 0.119 0.000 1.054 619 K CA -0.088 56.271 56.287 0.119 0.000 1.065 619 K CB 0.917 33.440 32.500 0.038 0.000 0.886 619 K HN 0.312 nan 8.250 nan 0.000 0.546 620 I N 0.962 121.563 120.570 0.051 0.000 2.378 620 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 620 I C 1.086 177.162 176.117 -0.068 0.000 0.992 620 I CA -0.323 60.916 61.300 -0.102 0.000 1.154 620 I CB 1.156 38.940 38.000 -0.359 0.000 1.315 620 I HN -0.024 nan 8.210 nan 0.000 0.448 621 A N 6.232 128.990 122.820 -0.104 0.000 1.873 621 A HA -0.034 4.285 4.320 -0.000 0.000 0.215 621 A C 0.808 178.373 177.584 -0.032 0.000 1.186 621 A CA 1.148 53.150 52.037 -0.057 0.000 0.616 621 A CB 0.060 19.004 19.000 -0.092 0.000 0.823 621 A HN 0.776 nan 8.150 nan 0.000 0.442 622 Q N -3.231 116.506 119.800 -0.105 0.000 2.389 622 Q HA 0.492 4.832 4.340 -0.000 0.000 0.277 622 Q C -2.009 173.931 176.000 -0.100 0.000 1.082 622 Q CA -0.361 55.430 55.803 -0.021 0.000 0.810 622 Q CB 2.153 30.892 28.738 0.002 0.000 1.374 622 Q HN 0.542 nan 8.270 nan 0.000 0.422 623 W N 1.298 122.624 121.300 0.044 0.000 2.683 623 W HA 0.310 4.970 4.660 -0.000 0.000 0.329 623 W C -0.777 175.758 176.519 0.027 0.000 1.037 623 W CA -0.465 56.898 57.345 0.029 0.000 1.232 623 W CB 1.710 31.180 29.460 0.016 0.000 1.390 623 W HN 0.459 nan 8.180 nan 0.000 0.465 624 D N 3.702 124.310 120.400 0.346 0.000 2.483 624 D HA 0.057 4.697 4.640 -0.000 0.000 0.220 624 D C 1.209 177.592 176.300 0.139 0.000 1.173 624 D CA 0.231 54.340 54.000 0.181 0.000 0.964 624 D CB 1.160 42.055 40.800 0.158 0.000 1.046 624 D HN 0.115 nan 8.370 nan 0.000 0.517 625 V N 1.722 121.650 119.914 0.023 0.000 2.255 625 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 625 V C 1.148 177.130 176.094 -0.186 0.000 1.051 625 V CA 1.137 63.302 62.300 -0.225 0.000 1.018 625 V CB 0.003 31.370 31.823 -0.759 0.000 0.641 625 V HN 0.261 nan 8.190 nan 0.000 0.445 626 V N 0.424 120.250 119.914 -0.148 0.000 2.604 626 V HA 0.506 4.626 4.120 -0.000 0.000 0.305 626 V C -0.718 175.296 176.094 -0.134 0.000 1.043 626 V CA -0.710 61.605 62.300 0.026 0.000 0.888 626 V CB 1.812 33.761 31.823 0.210 0.000 0.995 626 V HN 0.468 nan 8.190 nan 0.000 0.429 627 N N 2.137 120.777 118.700 -0.100 0.000 2.314 627 N HA 0.365 5.105 4.740 -0.000 0.000 0.294 627 N C -0.426 175.049 175.510 -0.058 0.000 1.029 627 N CA -0.527 52.296 53.050 -0.378 0.000 0.845 627 N CB 1.372 39.331 38.487 -0.880 0.000 1.321 627 N HN 0.759 nan 8.380 nan 0.000 0.481 628 E N 1.119 121.295 120.200 -0.039 0.000 2.210 628 E HA -0.256 4.094 4.350 -0.000 0.000 0.201 628 E C -0.309 176.592 176.600 0.500 0.000 1.339 628 E CA 0.601 57.188 56.400 0.311 0.000 0.699 628 E CB -1.510 28.543 29.700 0.588 0.000 1.126 628 E HN 0.559 nan 8.360 nan 0.000 0.355 629 A N 0.174 123.360 122.820 0.610 0.000 2.275 629 A HA 0.292 4.612 4.320 -0.000 0.000 0.212 629 A C 0.180 177.910 177.584 0.244 0.000 1.201 629 A CA 0.187 52.556 52.037 0.552 0.000 0.843 629 A CB 0.298 19.637 19.000 0.566 0.000 0.873 629 A HN 0.238 nan 8.150 nan 0.000 0.492 630 F N -0.790 119.280 119.950 0.200 0.000 2.470 630 F HA 0.539 5.066 4.527 -0.000 0.000 0.329 630 F C 0.948 176.771 175.800 0.039 0.000 1.072 630 F CA -0.767 57.286 58.000 0.088 0.000 0.989 630 F CB 1.587 40.614 39.000 0.045 0.000 1.193 630 F HN -0.051 nan 8.300 nan 0.000 0.481 631 S N 0.178 115.973 115.700 0.158 0.000 2.614 631 S HA 0.153 4.623 4.470 -0.000 0.000 0.265 631 S C 0.369 175.035 174.600 0.110 0.000 1.303 631 S CA -0.449 57.810 58.200 0.098 0.000 1.000 631 S CB 0.467 63.699 63.200 0.053 0.000 0.935 631 S HN 0.639 nan 8.310 nan 0.000 0.551 632 D N 0.477 120.938 120.400 0.102 0.000 2.433 632 D HA 0.056 4.696 4.640 -0.000 0.000 0.211 632 D C 0.898 177.232 176.300 0.056 0.000 1.114 632 D CA 0.220 54.289 54.000 0.115 0.000 0.837 632 D CB 0.024 40.939 40.800 0.192 0.000 0.984 632 D HN 0.739 nan 8.370 nan 0.000 0.505 633 D N 0.500 120.923 120.400 0.037 0.000 2.311 633 D HA -0.103 4.537 4.640 -0.000 0.000 0.212 633 D C 1.631 177.910 176.300 -0.035 0.000 0.972 633 D CA 1.446 55.448 54.000 0.003 0.000 0.887 633 D CB -0.251 40.552 40.800 0.005 0.000 0.915 633 D HN 0.242 nan 8.370 nan 0.000 0.497 634 G N -0.994 107.783 108.800 -0.039 0.000 2.184 634 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.206 634 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.206 634 G C 1.013 175.878 174.900 -0.059 0.000 0.995 634 G CA 0.565 45.610 45.100 -0.093 0.000 0.651 634 G HN 0.743 nan 8.290 nan 0.000 0.511 635 S N -0.048 115.641 115.700 -0.017 0.000 2.540 635 S HA 0.453 4.923 4.470 -0.000 0.000 0.218 635 S C 1.981 176.598 174.600 0.028 0.000 0.977 635 S CA 1.212 59.409 58.200 -0.005 0.000 0.918 635 S CB 0.568 63.768 63.200 -0.001 0.000 0.806 635 S HN 2.255 nan 8.310 nan 0.000 0.496 636 G N 0.801 109.638 108.800 0.062 0.000 2.198 636 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.260 636 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.260 636 G C 0.435 175.472 174.900 0.229 0.000 1.025 636 G CA 0.023 45.206 45.100 0.138 0.000 0.769 636 G HN 1.032 nan 8.290 nan 0.000 0.507 637 G N -1.156 107.724 108.800 0.134 0.000 2.537 637 G HA2 0.612 4.572 3.960 -0.000 0.000 0.297 637 G HA3 0.612 4.572 3.960 -0.000 0.000 0.297 637 G C 0.265 175.125 174.900 -0.067 0.000 1.310 637 G CA -0.881 44.252 45.100 0.055 0.000 1.027 637 G HN 0.327 nan 8.290 nan 0.000 0.505 638 R N -0.065 120.302 120.500 -0.221 0.000 2.539 638 R HA 0.161 4.501 4.340 -0.000 0.000 0.275 638 R C 0.620 176.842 176.300 -0.130 0.000 1.077 638 R CA -0.459 55.432 56.100 -0.350 0.000 1.097 638 R CB 0.796 30.951 30.300 -0.243 0.000 1.018 638 R HN 0.615 nan 8.270 nan 0.000 0.483 639 R N 1.603 122.050 120.500 -0.088 0.000 2.442 639 R HA -0.052 4.288 4.340 -0.000 0.000 0.291 639 R C -0.624 175.645 176.300 -0.052 0.000 1.069 639 R CA -0.138 55.933 56.100 -0.048 0.000 1.022 639 R CB 0.369 30.630 30.300 -0.065 0.000 0.976 639 R HN 0.456 nan 8.270 nan 0.000 0.443 640 D N 2.785 123.150 120.400 -0.059 0.000 2.336 640 D HA 0.100 4.739 4.640 -0.000 0.000 0.249 640 D C -1.022 175.225 176.300 -0.089 0.000 1.213 640 D CA 0.150 54.114 54.000 -0.060 0.000 0.870 640 D CB 0.696 41.469 40.800 -0.044 0.000 1.076 640 D HN 0.555 nan 8.370 nan 0.000 0.483 641 S N 2.558 118.189 115.700 -0.114 0.000 2.685 641 S HA 0.313 4.783 4.470 -0.000 0.000 0.282 641 S C 1.011 175.502 174.600 -0.181 0.000 1.159 641 S CA -0.825 57.293 58.200 -0.135 0.000 0.833 641 S CB 0.996 64.115 63.200 -0.134 0.000 1.151 641 S HN 0.390 nan 8.310 nan 0.000 0.485 642 N N 1.098 119.689 118.700 -0.182 0.000 2.223 642 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 642 N C 1.539 176.868 175.510 -0.302 0.000 1.016 642 N CA 1.414 54.346 53.050 -0.196 0.000 0.863 642 N CB -1.040 37.346 38.487 -0.169 0.000 0.983 642 N HN 0.643 nan 8.380 nan 0.000 0.429 643 L N -0.207 120.734 121.223 -0.469 0.000 2.005 643 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 643 L C 2.783 178.990 176.870 -1.105 0.000 1.072 643 L CA 1.521 55.841 54.840 -0.867 0.000 0.744 643 L CB -0.576 40.669 42.059 -1.357 0.000 0.895 643 L HN 0.227 nan 8.230 nan 0.000 0.433 644 Q N 0.629 119.905 119.800 -0.873 0.000 2.170 644 Q HA -0.181 4.159 4.340 -0.000 0.000 0.203 644 Q C 2.061 177.971 176.000 -0.150 0.000 0.976 644 Q CA 1.532 57.120 55.803 -0.358 0.000 0.858 644 Q CB -0.090 28.645 28.738 -0.006 0.000 0.907 644 Q HN 0.285 nan 8.270 nan 0.000 0.433 645 R N -0.477 119.916 120.500 -0.178 0.000 2.316 645 R HA -0.008 4.332 4.340 -0.000 0.000 0.202 645 R C 1.773 178.032 176.300 -0.069 0.000 1.029 645 R CA 1.234 57.279 56.100 -0.091 0.000 1.018 645 R CB -0.125 30.121 30.300 -0.090 0.000 0.888 645 R HN 0.473 nan 8.270 nan 0.000 0.471 646 T N -2.809 111.685 114.554 -0.100 0.000 3.067 646 T HA 0.196 4.546 4.350 -0.000 0.000 0.261 646 T C 0.845 175.571 174.700 0.045 0.000 1.110 646 T CA 0.460 62.540 62.100 -0.033 0.000 1.113 646 T CB 0.647 69.491 68.868 -0.040 0.000 0.917 646 T HN 0.296 nan 8.240 nan 0.000 0.499 647 G N 0.746 109.596 108.800 0.084 0.000 2.351 647 G HA2 0.047 4.007 3.960 -0.000 0.000 0.472 647 G HA3 0.047 4.007 3.960 -0.000 0.000 0.472 647 G C -0.130 174.936 174.900 0.277 0.000 1.570 647 G CA -0.285 44.901 45.100 0.143 0.000 0.921 647 G HN 0.072 nan 8.290 nan 0.000 0.674 648 N N 0.402 119.226 118.700 0.206 0.000 2.258 648 N HA -0.138 4.602 4.740 -0.000 0.000 0.187 648 N C 1.808 177.432 175.510 0.189 0.000 1.012 648 N CA 2.117 55.293 53.050 0.209 0.000 0.870 648 N CB 0.143 38.694 38.487 0.107 0.000 0.977 648 N HN 0.663 nan 8.380 nan 0.000 0.434 649 D N -0.437 120.071 120.400 0.180 0.000 2.336 649 D HA -0.124 4.516 4.640 -0.000 0.000 0.229 649 D C 1.731 178.128 176.300 0.163 0.000 1.061 649 D CA -0.008 54.070 54.000 0.129 0.000 0.875 649 D CB -0.953 39.906 40.800 0.099 0.000 0.904 649 D HN 0.599 nan 8.370 nan 0.000 0.525 650 W N 1.440 122.797 121.300 0.095 0.000 2.363 650 W HA -0.103 4.557 4.660 -0.000 0.000 0.296 650 W C 1.520 178.134 176.519 0.159 0.000 1.212 650 W CA 0.158 57.565 57.345 0.103 0.000 1.260 650 W CB -1.023 28.490 29.460 0.088 0.000 1.131 650 W HN -0.081 nan 8.180 nan 0.000 0.530 651 I N 1.347 121.563 120.570 -0.591 0.000 2.202 651 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 651 I C 2.779 178.967 176.117 0.119 0.000 1.091 651 I CA 2.208 63.273 61.300 -0.392 0.000 1.368 651 I CB -0.823 36.980 38.000 -0.328 0.000 1.058 651 I HN 0.021 nan 8.210 nan 0.000 0.410 652 E N 1.157 121.368 120.200 0.019 0.000 2.058 652 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 652 E C 2.320 178.886 176.600 -0.057 0.000 0.997 652 E CA 1.689 57.943 56.400 -0.242 0.000 0.801 652 E CB 0.108 29.625 29.700 -0.305 0.000 0.746 652 E HN 0.258 nan 8.360 nan 0.000 0.450 653 V N 1.131 121.060 119.914 0.025 0.000 2.407 653 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 653 V C 2.438 178.573 176.094 0.069 0.000 1.055 653 V CA 1.764 64.099 62.300 0.057 0.000 1.049 653 V CB -0.740 31.147 31.823 0.106 0.000 0.662 653 V HN 0.457 nan 8.190 nan 0.000 0.455 654 A N -0.608 122.266 122.820 0.089 0.000 1.902 654 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 654 A C 2.032 179.560 177.584 -0.093 0.000 1.181 654 A CA 1.854 53.899 52.037 0.015 0.000 0.623 654 A CB -0.690 18.313 19.000 0.004 0.000 0.818 654 A HN 0.475 nan 8.150 nan 0.000 0.443 655 F N -0.281 119.663 119.950 -0.010 0.000 2.206 655 F HA -0.052 4.474 4.527 -0.000 0.000 0.298 655 F C 2.587 178.361 175.800 -0.043 0.000 1.090 655 F CA 1.528 59.517 58.000 -0.019 0.000 1.323 655 F CB -0.191 38.782 39.000 -0.045 0.000 1.028 655 F HN 0.096 nan 8.300 nan 0.000 0.492 656 R N -0.620 119.938 120.500 0.096 0.000 2.075 656 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 656 R C 2.101 178.414 176.300 0.021 0.000 1.126 656 R CA 1.844 57.966 56.100 0.036 0.000 0.963 656 R CB -0.934 29.365 30.300 -0.001 0.000 0.858 656 R HN 0.185 nan 8.270 nan 0.000 0.435 657 T N 0.993 115.553 114.554 0.010 0.000 2.708 657 T HA -0.160 4.189 4.350 -0.000 0.000 0.266 657 T C 1.961 176.638 174.700 -0.039 0.000 1.037 657 T CA 1.499 63.593 62.100 -0.009 0.000 1.146 657 T CB -0.267 68.599 68.868 -0.004 0.000 0.865 657 T HN 0.379 nan 8.240 nan 0.000 0.435 658 A N 1.826 124.607 122.820 -0.065 0.000 1.877 658 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 658 A C 2.249 179.814 177.584 -0.031 0.000 1.186 658 A CA 2.060 54.036 52.037 -0.102 0.000 0.620 658 A CB -0.589 18.315 19.000 -0.161 0.000 0.822 658 A HN 0.347 nan 8.150 nan 0.000 0.443 659 R N 0.316 120.832 120.500 0.026 0.000 2.096 659 R HA -0.107 4.233 4.340 -0.000 0.000 0.240 659 R C 2.088 178.401 176.300 0.022 0.000 1.139 659 R CA 2.228 58.357 56.100 0.049 0.000 0.952 659 R CB -0.903 29.436 30.300 0.064 0.000 0.854 659 R HN 0.398 nan 8.270 nan 0.000 0.436 660 A N -0.075 122.748 122.820 0.006 0.000 1.969 660 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 660 A C 2.342 179.917 177.584 -0.016 0.000 1.169 660 A CA 1.522 53.558 52.037 -0.003 0.000 0.635 660 A CB -0.879 18.118 19.000 -0.005 0.000 0.810 660 A HN 0.505 nan 8.150 nan 0.000 0.445 661 A N -1.209 121.589 122.820 -0.036 0.000 1.930 661 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 661 A C 0.926 178.485 177.584 -0.041 0.000 1.175 661 A CA 1.722 53.723 52.037 -0.059 0.000 0.627 661 A CB -0.055 18.879 19.000 -0.109 0.000 0.815 661 A HN 0.404 nan 8.150 nan 0.000 0.443 662 D N -2.447 117.945 120.400 -0.014 0.000 2.584 662 D HA 0.187 4.827 4.640 -0.000 0.000 0.238 662 D C -2.293 174.041 176.300 0.057 0.000 1.302 662 D CA -1.161 52.856 54.000 0.028 0.000 0.884 662 D CB 1.001 41.841 40.800 0.066 0.000 1.456 662 D HN 0.015 nan 8.370 nan 0.000 0.528 663 P HA -0.075 nan 4.420 nan 0.000 0.223 663 P C 1.042 178.383 177.300 0.069 0.000 1.144 663 P CA 0.485 63.618 63.100 0.055 0.000 0.783 663 P CB 0.337 32.060 31.700 0.038 0.000 0.771 664 A N -0.204 122.659 122.820 0.072 0.000 2.119 664 A HA 0.321 4.641 4.320 -0.000 0.000 0.216 664 A C 1.466 179.109 177.584 0.099 0.000 1.152 664 A CA 0.528 52.610 52.037 0.075 0.000 0.708 664 A CB -0.742 18.296 19.000 0.064 0.000 0.805 664 A HN 0.309 nan 8.150 nan 0.000 0.460 665 A N 0.248 123.150 122.820 0.137 0.000 2.327 665 A HA 0.514 4.834 4.320 -0.000 0.000 0.283 665 A C 0.080 177.768 177.584 0.174 0.000 1.127 665 A CA -0.480 51.666 52.037 0.181 0.000 0.810 665 A CB 0.216 19.415 19.000 0.331 0.000 1.066 665 A HN 0.369 nan 8.150 nan 0.000 0.492 666 K N 1.520 122.017 120.400 0.161 0.000 2.297 666 K HA 0.372 4.692 4.320 -0.000 0.000 0.286 666 K C -1.007 175.729 176.600 0.227 0.000 1.053 666 K CA 0.124 56.511 56.287 0.166 0.000 0.940 666 K CB 0.665 33.246 32.500 0.136 0.000 1.019 666 K HN 0.581 nan 8.250 nan 0.000 0.475 667 L N 4.256 125.638 121.223 0.265 0.000 2.257 667 L HA 0.306 4.646 4.340 -0.000 0.000 0.290 667 L C -0.424 176.722 176.870 0.460 0.000 1.044 667 L CA -0.856 54.210 54.840 0.376 0.000 0.810 667 L CB 0.841 43.182 42.059 0.470 0.000 1.193 667 L HN 0.652 nan 8.230 nan 0.000 0.425 668 c N 2.218 121.064 118.600 0.410 0.000 2.435 668 c HA 0.429 4.999 4.570 -0.000 0.000 0.333 668 c C -0.171 174.192 174.090 0.455 0.000 1.202 668 c CA -0.913 55.626 56.329 0.350 0.000 1.830 668 c CB 1.351 43.965 42.510 0.172 0.000 2.326 668 c HN 0.617 nan 8.230 nan 0.000 0.507 669 Y N 2.763 123.241 120.300 0.297 0.000 2.335 669 Y HA 0.503 5.053 4.550 -0.000 0.000 0.339 669 Y C -0.161 175.737 175.900 -0.003 0.000 0.987 669 Y CA -0.168 58.090 58.100 0.264 0.000 1.140 669 Y CB 0.395 38.936 38.460 0.134 0.000 1.173 669 Y HN 0.783 nan 8.280 nan 0.000 0.486 670 N N 4.255 122.493 118.700 -0.769 0.000 2.361 670 N HA 0.437 5.177 4.740 -0.000 0.000 0.302 670 N C -1.925 173.178 175.510 -0.678 0.000 1.074 670 N CA -0.268 52.437 53.050 -0.574 0.000 0.850 670 N CB 1.256 39.547 38.487 -0.326 0.000 1.228 670 N HN 0.780 nan 8.380 nan 0.000 0.491 671 D N 0.090 120.245 120.400 -0.408 0.000 2.671 671 D HA 0.225 4.865 4.640 -0.000 0.000 0.273 671 D C -1.477 174.764 176.300 -0.099 0.000 1.264 671 D CA -0.291 53.581 54.000 -0.214 0.000 0.788 671 D CB 0.841 41.574 40.800 -0.113 0.000 1.324 671 D HN 0.421 nan 8.370 nan 0.000 0.424 672 Y N -0.396 119.877 120.300 -0.044 0.000 2.587 672 Y HA 0.532 5.082 4.550 -0.000 0.000 0.337 672 Y C 0.680 176.591 175.900 0.017 0.000 1.065 672 Y CA -0.878 57.203 58.100 -0.033 0.000 1.126 672 Y CB 0.630 39.120 38.460 0.051 0.000 1.279 672 Y HN 0.584 nan 8.280 nan 0.000 0.489 673 N N 0.659 119.391 118.700 0.055 0.000 2.747 673 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 673 N C -0.282 175.192 175.510 -0.060 0.000 1.107 673 N CA 0.939 53.964 53.050 -0.042 0.000 0.707 673 N CB -1.039 37.549 38.487 0.169 0.000 1.054 673 N HN 0.791 nan 8.380 nan 0.000 0.555 674 I N -3.750 116.804 120.570 -0.027 0.000 3.658 674 I HA 0.298 4.468 4.170 -0.000 0.000 0.328 674 I C 0.499 176.783 176.117 0.279 0.000 1.567 674 I CA -0.471 60.881 61.300 0.086 0.000 1.078 674 I CB 0.598 38.606 38.000 0.013 0.000 1.267 674 I HN -0.143 nan 8.210 nan 0.000 0.495 675 E N 0.788 121.054 120.200 0.110 0.000 2.251 675 E HA 0.127 4.477 4.350 -0.000 0.000 0.194 675 E C 0.589 177.269 176.600 0.134 0.000 0.964 675 E CA 0.178 56.665 56.400 0.145 0.000 0.868 675 E CB 0.147 29.706 29.700 -0.236 0.000 0.828 675 E HN 0.338 nan 8.360 nan 0.000 0.481 676 N N 0.799 119.436 118.700 -0.106 0.000 2.408 676 N HA -0.054 4.686 4.740 -0.000 0.000 0.257 676 N C 0.051 175.613 175.510 0.087 0.000 1.064 676 N CA -0.133 52.848 53.050 -0.115 0.000 0.952 676 N CB 0.381 38.561 38.487 -0.512 0.000 1.093 676 N HN 0.260 nan 8.380 nan 0.000 0.490 677 W N 3.673 125.014 121.300 0.068 0.000 2.364 677 W HA -0.202 4.458 4.660 -0.000 0.000 0.281 677 W C 1.211 177.802 176.519 0.120 0.000 1.219 677 W CA 1.977 59.379 57.345 0.095 0.000 1.220 677 W CB 0.044 29.527 29.460 0.039 0.000 1.127 677 W HN 0.616 nan 8.180 nan 0.000 0.556 678 T N -2.879 111.727 114.554 0.086 0.000 3.055 678 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 678 T C 0.283 175.067 174.700 0.141 0.000 1.111 678 T CA 0.158 62.305 62.100 0.078 0.000 1.118 678 T CB -0.641 68.345 68.868 0.196 0.000 0.909 678 T HN -0.065 nan 8.240 nan 0.000 0.501 679 W N 1.352 122.563 121.300 -0.149 0.000 2.238 679 W HA 0.712 5.372 4.660 -0.000 0.000 0.321 679 W C 1.523 177.931 176.519 -0.186 0.000 1.293 679 W CA -1.249 56.027 57.345 -0.115 0.000 1.204 679 W CB 0.454 29.887 29.460 -0.046 0.000 1.167 679 W HN 0.171 nan 8.180 nan 0.000 0.553 680 A N 3.103 125.932 122.820 0.016 0.000 1.933 680 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 680 A C 2.050 179.625 177.584 -0.014 0.000 1.175 680 A CA 1.766 53.776 52.037 -0.046 0.000 0.628 680 A CB -0.471 18.502 19.000 -0.045 0.000 0.814 680 A HN 0.723 nan 8.150 nan 0.000 0.444 681 K N -0.798 119.644 120.400 0.071 0.000 2.026 681 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 681 K C 2.034 178.604 176.600 -0.051 0.000 1.048 681 K CA 1.884 58.206 56.287 0.060 0.000 0.929 681 K CB -0.349 32.228 32.500 0.128 0.000 0.713 681 K HN 0.461 nan 8.250 nan 0.000 0.439 682 T N 1.634 116.190 114.554 0.003 0.000 2.684 682 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 682 T C 1.759 176.409 174.700 -0.082 0.000 1.036 682 T CA 1.584 63.696 62.100 0.019 0.000 1.148 682 T CB -0.163 68.720 68.868 0.026 0.000 0.863 682 T HN 0.414 nan 8.240 nan 0.000 0.436 683 Q N 0.298 119.908 119.800 -0.317 0.000 2.172 683 Q HA 0.029 4.369 4.340 -0.000 0.000 0.200 683 Q C 2.761 178.682 176.000 -0.132 0.000 0.964 683 Q CA 1.206 56.786 55.803 -0.373 0.000 0.855 683 Q CB -0.407 28.059 28.738 -0.454 0.000 0.918 683 Q HN 0.597 nan 8.270 nan 0.000 0.444 684 G N 0.855 109.567 108.800 -0.147 0.000 2.402 684 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 684 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 684 G C 1.554 176.177 174.900 -0.462 0.000 1.162 684 G CA 0.613 45.633 45.100 -0.134 0.000 0.777 684 G HN 0.194 nan 8.290 nan 0.000 0.539 685 V N -0.154 119.327 119.914 -0.721 0.000 2.427 685 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 685 V C 2.232 178.198 176.094 -0.213 0.000 1.051 685 V CA 1.595 63.421 62.300 -0.791 0.000 1.048 685 V CB -0.653 30.846 31.823 -0.539 0.000 0.666 685 V HN 0.494 nan 8.190 nan 0.000 0.456 686 Y N 1.994 122.222 120.300 -0.118 0.000 2.097 686 Y HA -0.259 4.290 4.550 -0.000 0.000 0.282 686 Y C 2.565 178.310 175.900 -0.259 0.000 1.152 686 Y CA 2.155 60.049 58.100 -0.343 0.000 1.136 686 Y CB -0.308 37.915 38.460 -0.395 0.000 0.975 686 Y HN 0.281 nan 8.280 nan 0.000 0.498 687 N N 0.239 118.915 118.700 -0.039 0.000 2.149 687 N HA -0.245 4.495 4.740 -0.000 0.000 0.188 687 N C 2.008 177.385 175.510 -0.223 0.000 1.019 687 N CA 1.807 54.808 53.050 -0.081 0.000 0.857 687 N CB -0.524 37.973 38.487 0.018 0.000 0.997 687 N HN 0.547 nan 8.380 nan 0.000 0.426 688 M N 0.585 120.004 119.600 -0.302 0.000 2.099 688 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 688 M C 1.706 177.543 176.300 -0.771 0.000 1.067 688 M CA 1.267 56.263 55.300 -0.508 0.000 1.124 688 M CB 0.012 32.294 32.600 -0.530 0.000 1.353 688 M HN -0.139 nan 8.290 nan 0.000 0.410 689 V N 0.789 120.324 119.914 -0.632 0.000 2.332 689 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 689 V C 2.530 178.413 176.094 -0.353 0.000 1.055 689 V CA 2.297 64.303 62.300 -0.490 0.000 1.038 689 V CB -1.064 30.610 31.823 -0.248 0.000 0.651 689 V HN 0.563 nan 8.190 nan 0.000 0.450 690 R N 0.258 120.491 120.500 -0.444 0.000 2.081 690 R HA -0.237 4.103 4.340 -0.000 0.000 0.235 690 R C 2.132 178.340 176.300 -0.153 0.000 1.131 690 R CA 2.266 58.161 56.100 -0.342 0.000 0.960 690 R CB -0.448 29.599 30.300 -0.422 0.000 0.856 690 R HN 0.645 nan 8.270 nan 0.000 0.436 691 D N -0.446 119.877 120.400 -0.130 0.000 2.117 691 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 691 D C 1.622 178.016 176.300 0.156 0.000 0.987 691 D CA 1.220 55.225 54.000 0.008 0.000 0.829 691 D CB -0.078 40.734 40.800 0.020 0.000 0.961 691 D HN 0.160 nan 8.370 nan 0.000 0.460 692 F N 1.120 120.988 119.950 -0.136 0.000 2.102 692 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 692 F C 2.326 178.057 175.800 -0.115 0.000 1.105 692 F CA 0.932 58.847 58.000 -0.141 0.000 1.239 692 F CB -0.765 38.102 39.000 -0.222 0.000 0.991 692 F HN -0.005 nan 8.300 nan 0.000 0.474 693 K N 0.388 120.838 120.400 0.085 0.000 2.097 693 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 693 K C 1.962 178.566 176.600 0.007 0.000 1.049 693 K CA 1.040 57.337 56.287 0.017 0.000 0.933 693 K CB -0.790 31.696 32.500 -0.022 0.000 0.717 693 K HN 0.437 nan 8.250 nan 0.000 0.442 694 Q N 0.203 120.007 119.800 0.006 0.000 2.119 694 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 694 Q C 1.727 177.732 176.000 0.008 0.000 0.972 694 Q CA 1.138 56.943 55.803 0.003 0.000 0.847 694 Q CB 0.020 28.758 28.738 0.001 0.000 0.903 694 Q HN 0.241 nan 8.270 nan 0.000 0.433 695 R N -0.835 119.675 120.500 0.016 0.000 2.334 695 R HA 0.124 4.464 4.340 -0.000 0.000 0.216 695 R C 0.575 176.863 176.300 -0.020 0.000 0.905 695 R CA 0.494 56.594 56.100 0.001 0.000 1.064 695 R CB 0.757 31.060 30.300 0.005 0.000 1.046 695 R HN 0.307 nan 8.270 nan 0.000 0.508 696 G N 1.232 110.021 108.800 -0.019 0.000 2.149 696 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.235 696 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.235 696 G C 0.007 174.866 174.900 -0.067 0.000 1.018 696 G CA -0.142 44.940 45.100 -0.030 0.000 0.728 696 G HN 0.125 nan 8.290 nan 0.000 0.508 697 V N 1.119 120.962 119.914 -0.118 0.000 2.488 697 V HA 0.355 4.475 4.120 -0.000 0.000 0.277 697 V C -1.433 174.559 176.094 -0.170 0.000 1.046 697 V CA -1.371 60.774 62.300 -0.259 0.000 0.986 697 V CB 1.408 32.817 31.823 -0.690 0.000 0.989 697 V HN 0.163 nan 8.190 nan 0.000 0.475 698 P HA 0.300 nan 4.420 nan 0.000 0.264 698 P C -0.578 176.740 177.300 0.031 0.000 1.236 698 P CA 0.511 63.619 63.100 0.013 0.000 0.811 698 P CB 0.142 31.889 31.700 0.077 0.000 0.840 699 I N 2.553 123.123 120.570 0.000 0.000 2.685 699 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 699 I C -0.444 175.707 176.117 0.057 0.000 1.292 699 I CA -0.382 60.896 61.300 -0.037 0.000 1.050 699 I CB 2.198 40.027 38.000 -0.286 0.000 1.301 699 I HN 0.113 nan 8.210 nan 0.000 0.425 700 D N 5.858 126.336 120.400 0.130 0.000 2.449 700 D HA 0.200 4.840 4.640 -0.000 0.000 0.210 700 D C -0.145 176.229 176.300 0.124 0.000 1.094 700 D CA 0.423 54.494 54.000 0.119 0.000 0.846 700 D CB 0.736 41.616 40.800 0.133 0.000 1.003 700 D HN 0.556 nan 8.370 nan 0.000 0.504 701 c N -0.909 117.777 118.600 0.143 0.000 3.285 701 c HA 0.763 5.333 4.570 -0.000 0.000 0.325 701 c C -0.714 173.441 174.090 0.108 0.000 1.304 701 c CA -0.978 55.431 56.329 0.133 0.000 1.319 701 c CB 1.532 44.127 42.510 0.142 0.000 1.640 701 c HN -0.109 nan 8.230 nan 0.000 0.477 702 V N 1.622 121.562 119.914 0.044 0.000 2.483 702 V HA 0.774 4.894 4.120 -0.000 0.000 0.297 702 V C 0.669 176.597 176.094 -0.277 0.000 1.027 702 V CA 0.252 62.455 62.300 -0.162 0.000 0.855 702 V CB 1.709 33.303 31.823 -0.381 0.000 0.995 702 V HN 1.357 nan 8.190 nan 0.000 0.424 703 G N 3.560 112.169 108.800 -0.318 0.000 2.322 703 G HA2 0.620 4.580 3.960 -0.000 0.000 0.309 703 G HA3 0.620 4.580 3.960 -0.000 0.000 0.309 703 G C -1.043 173.591 174.900 -0.443 0.000 1.121 703 G CA -0.256 44.706 45.100 -0.230 0.000 0.886 703 G HN 0.450 nan 8.290 nan 0.000 0.447 704 F N 1.550 121.444 119.950 -0.094 0.000 2.308 704 F HA 0.284 4.811 4.527 -0.000 0.000 0.370 704 F C 1.688 177.378 175.800 -0.183 0.000 1.100 704 F CA -0.645 57.298 58.000 -0.095 0.000 1.108 704 F CB 1.734 40.783 39.000 0.081 0.000 1.293 704 F HN 0.549 nan 8.300 nan 0.000 0.478 705 Q N 1.278 120.979 119.800 -0.164 0.000 2.156 705 Q HA -0.231 4.109 4.340 -0.000 0.000 0.211 705 Q C 0.747 176.425 176.000 -0.537 0.000 0.995 705 Q CA 1.811 57.393 55.803 -0.367 0.000 0.877 705 Q CB -0.181 28.381 28.738 -0.293 0.000 0.920 705 Q HN 0.762 nan 8.270 nan 0.000 0.416 706 S N -0.052 115.319 115.700 -0.548 0.000 3.783 706 S HA -0.118 4.352 4.470 -0.000 0.000 0.360 706 S C -0.810 173.163 174.600 -1.045 0.000 1.006 706 S CA 0.077 57.674 58.200 -1.005 0.000 1.115 706 S CB -1.509 61.365 63.200 -0.544 0.000 0.893 706 S HN 0.408 nan 8.310 nan 0.000 0.475 707 H N 0.644 119.350 119.070 -0.607 0.000 2.914 707 H HA 0.335 4.891 4.556 -0.000 0.000 0.264 707 H C 0.002 175.144 175.328 -0.310 0.000 1.433 707 H CA -0.142 55.743 56.048 -0.272 0.000 1.342 707 H CB -0.246 29.492 29.762 -0.041 0.000 1.582 707 H HN 0.278 nan 8.280 nan 0.000 0.525 708 F N 2.925 122.902 119.950 0.045 0.000 2.394 708 F HA 0.181 4.708 4.527 -0.000 0.000 0.340 708 F C 0.791 176.602 175.800 0.018 0.000 1.105 708 F CA -0.646 57.351 58.000 -0.005 0.000 1.124 708 F CB 0.935 39.897 39.000 -0.063 0.000 1.145 708 F HN 0.525 nan 8.300 nan 0.000 0.505 709 N N -2.035 116.800 118.700 0.225 0.000 3.020 709 N HA 0.219 4.959 4.740 -0.000 0.000 0.248 709 N C 0.056 175.639 175.510 0.122 0.000 1.480 709 N CA -0.417 52.713 53.050 0.133 0.000 0.874 709 N CB 0.604 39.142 38.487 0.084 0.000 1.433 709 N HN 0.228 nan 8.380 nan 0.000 0.530 710 S N -2.118 113.636 115.700 0.089 0.000 2.469 710 S HA -0.011 4.459 4.470 -0.000 0.000 0.238 710 S C 1.551 176.218 174.600 0.112 0.000 0.998 710 S CA 1.069 59.321 58.200 0.087 0.000 0.957 710 S CB -1.165 62.074 63.200 0.064 0.000 0.764 710 S HN 0.776 nan 8.310 nan 0.000 0.514 711 G N 1.254 110.129 108.800 0.125 0.000 2.396 711 G HA2 0.148 4.107 3.960 -0.000 0.000 0.214 711 G HA3 0.148 4.107 3.960 -0.000 0.000 0.214 711 G C 0.639 175.694 174.900 0.259 0.000 1.166 711 G CA 0.485 45.684 45.100 0.165 0.000 0.793 711 G HN 0.864 nan 8.290 nan 0.000 0.533 712 S N 1.316 117.151 115.700 0.226 0.000 2.216 712 S HA 0.504 4.974 4.470 -0.000 0.000 0.156 712 S C -2.932 171.751 174.600 0.138 0.000 1.665 712 S CA -1.316 56.993 58.200 0.183 0.000 1.262 712 S CB 2.412 65.685 63.200 0.122 0.000 1.207 712 S HN 0.166 nan 8.310 nan 0.000 0.427 713 P HA 0.120 nan 4.420 nan 0.000 0.274 713 P C -0.440 176.815 177.300 -0.076 0.000 1.237 713 P CA -0.344 62.800 63.100 0.073 0.000 0.793 713 P CB 0.522 32.252 31.700 0.049 0.000 0.977 714 Y N 2.274 122.304 120.300 -0.451 0.000 2.497 714 Y HA 0.209 4.759 4.550 -0.000 0.000 0.334 714 Y C 0.046 175.703 175.900 -0.405 0.000 1.199 714 Y CA 0.277 57.827 58.100 -0.916 0.000 1.425 714 Y CB 0.313 38.071 38.460 -1.169 0.000 1.291 714 Y HN 0.350 nan 8.280 nan 0.000 0.562 715 N N 2.655 120.561 118.700 -1.324 0.000 2.310 715 N HA 0.071 4.811 4.740 -0.000 0.000 0.292 715 N C 0.187 175.058 175.510 -1.065 0.000 1.049 715 N CA 0.206 52.741 53.050 -0.859 0.000 0.849 715 N CB 2.013 40.273 38.487 -0.378 0.000 1.532 715 N HN 0.823 nan 8.380 nan 0.000 0.479 716 S N 2.619 117.948 115.700 -0.618 0.000 2.440 716 S HA -0.258 4.212 4.470 -0.000 0.000 0.240 716 S C 1.197 175.732 174.600 -0.109 0.000 1.014 716 S CA 1.518 59.580 58.200 -0.230 0.000 0.980 716 S CB -0.618 62.570 63.200 -0.021 0.000 0.775 716 S HN 0.795 nan 8.310 nan 0.000 0.499 717 N N 0.946 119.580 118.700 -0.110 0.000 2.626 717 N HA -0.051 4.689 4.740 -0.000 0.000 0.193 717 N C 0.911 176.464 175.510 0.073 0.000 1.213 717 N CA 0.312 53.359 53.050 -0.005 0.000 0.914 717 N CB -0.918 37.599 38.487 0.050 0.000 0.994 717 N HN 0.429 nan 8.380 nan 0.000 0.447 718 F N 1.552 121.410 119.950 -0.154 0.000 2.234 718 F HA 0.080 4.607 4.527 -0.000 0.000 0.299 718 F C 2.275 178.036 175.800 -0.066 0.000 1.087 718 F CA 0.710 58.656 58.000 -0.089 0.000 1.340 718 F CB -0.317 38.652 39.000 -0.052 0.000 1.031 718 F HN 0.107 nan 8.300 nan 0.000 0.500 719 R N -0.087 120.351 120.500 -0.102 0.000 2.081 719 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 719 R C 2.363 178.539 176.300 -0.206 0.000 1.131 719 R CA 2.152 58.118 56.100 -0.223 0.000 0.960 719 R CB -0.613 29.626 30.300 -0.102 0.000 0.856 719 R HN 0.473 nan 8.270 nan 0.000 0.436 720 T N -2.368 112.102 114.554 -0.140 0.000 2.777 720 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 720 T C 1.883 176.467 174.700 -0.193 0.000 1.040 720 T CA 1.762 63.748 62.100 -0.190 0.000 1.141 720 T CB -0.644 68.086 68.868 -0.230 0.000 0.868 720 T HN 0.184 nan 8.240 nan 0.000 0.444 721 T N 2.584 117.114 114.554 -0.039 0.000 2.665 721 T HA -0.016 4.334 4.350 -0.000 0.000 0.268 721 T C 1.887 176.665 174.700 0.130 0.000 1.035 721 T CA 1.677 63.908 62.100 0.218 0.000 1.151 721 T CB -0.612 68.507 68.868 0.419 0.000 0.862 721 T HN 0.324 nan 8.240 nan 0.000 0.438 722 L N 0.615 121.682 121.223 -0.259 0.000 2.046 722 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 722 L C 2.911 179.741 176.870 -0.068 0.000 1.077 722 L CA 1.498 56.136 54.840 -0.337 0.000 0.747 722 L CB -0.654 41.042 42.059 -0.606 0.000 0.896 722 L HN 0.369 nan 8.230 nan 0.000 0.432 723 Q N -0.313 119.421 119.800 -0.109 0.000 2.084 723 Q HA -0.174 4.165 4.340 -0.000 0.000 0.202 723 Q C 2.022 178.004 176.000 -0.030 0.000 0.978 723 Q CA 1.357 57.115 55.803 -0.075 0.000 0.844 723 Q CB -0.220 28.445 28.738 -0.122 0.000 0.898 723 Q HN 0.478 nan 8.270 nan 0.000 0.426 724 N N 0.476 119.127 118.700 -0.080 0.000 2.069 724 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 724 N C 1.511 177.116 175.510 0.158 0.000 1.031 724 N CA 1.308 54.289 53.050 -0.114 0.000 0.852 724 N CB -0.411 37.759 38.487 -0.528 0.000 1.018 724 N HN 0.174 nan 8.380 nan 0.000 0.423 725 F N 1.184 121.283 119.950 0.248 0.000 2.113 725 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 725 F C 2.400 178.276 175.800 0.127 0.000 1.103 725 F CA 0.976 59.136 58.000 0.267 0.000 1.248 725 F CB -0.694 38.537 39.000 0.385 0.000 0.999 725 F HN 0.006 nan 8.300 nan 0.000 0.475 726 A N 0.179 123.159 122.820 0.266 0.000 1.948 726 A HA -0.197 4.122 4.320 -0.000 0.000 0.220 726 A C 2.333 179.967 177.584 0.084 0.000 1.177 726 A CA 1.893 54.012 52.037 0.138 0.000 0.636 726 A CB -1.365 17.675 19.000 0.067 0.000 0.815 726 A HN 0.322 nan 8.150 nan 0.000 0.449 727 A N -0.795 122.064 122.820 0.065 0.000 2.178 727 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 727 A C 1.880 179.478 177.584 0.023 0.000 1.157 727 A CA 1.112 53.167 52.037 0.031 0.000 0.689 727 A CB -0.490 18.517 19.000 0.013 0.000 0.787 727 A HN 0.495 nan 8.150 nan 0.000 0.465 728 L N -1.471 119.765 121.223 0.021 0.000 2.554 728 L HA 0.164 4.504 4.340 -0.000 0.000 0.226 728 L C 1.498 178.362 176.870 -0.009 0.000 1.137 728 L CA 0.603 55.419 54.840 -0.039 0.000 0.863 728 L CB -0.149 41.823 42.059 -0.145 0.000 0.985 728 L HN 0.574 nan 8.230 nan 0.000 0.451 729 G N 0.906 109.721 108.800 0.025 0.000 2.164 729 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.212 729 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.212 729 G C -0.109 174.819 174.900 0.048 0.000 1.031 729 G CA 0.021 45.139 45.100 0.030 0.000 0.730 729 G HN 0.216 nan 8.290 nan 0.000 0.501 730 V N -3.546 116.414 119.914 0.076 0.000 3.078 730 V HA 0.871 4.990 4.120 -0.000 0.000 0.311 730 V C -0.262 175.902 176.094 0.116 0.000 1.138 730 V CA -1.532 60.826 62.300 0.096 0.000 1.007 730 V CB 2.150 34.040 31.823 0.112 0.000 1.045 730 V HN 0.040 nan 8.190 nan 0.000 0.432 731 D N 1.236 121.704 120.400 0.113 0.000 2.383 731 D HA 0.618 5.258 4.640 -0.000 0.000 0.248 731 D C -0.086 176.303 176.300 0.149 0.000 1.170 731 D CA 0.130 54.198 54.000 0.114 0.000 0.977 731 D CB 2.076 42.940 40.800 0.106 0.000 1.120 731 D HN 0.986 nan 8.370 nan 0.000 0.481 732 V N -3.028 116.974 119.914 0.147 0.000 2.962 732 V HA 0.939 5.058 4.120 -0.000 0.000 0.313 732 V C -0.978 175.215 176.094 0.165 0.000 1.099 732 V CA -0.937 61.498 62.300 0.226 0.000 0.971 732 V CB 1.539 33.508 31.823 0.243 0.000 1.028 732 V HN 0.689 nan 8.190 nan 0.000 0.430 733 A N 3.745 126.702 122.820 0.229 0.000 2.520 733 A HA 0.844 5.163 4.320 -0.000 0.000 0.298 733 A C -0.969 176.733 177.584 0.198 0.000 1.051 733 A CA -0.647 51.482 52.037 0.153 0.000 0.690 733 A CB 1.576 20.676 19.000 0.167 0.000 1.281 733 A HN 0.979 nan 8.150 nan 0.000 0.402 734 I N 2.987 123.623 120.570 0.110 0.000 2.281 734 I HA 0.172 4.342 4.170 -0.000 0.000 0.293 734 I C 1.514 177.645 176.117 0.024 0.000 1.085 734 I CA 0.078 61.444 61.300 0.109 0.000 1.257 734 I CB 1.340 39.396 38.000 0.092 0.000 1.430 734 I HN 0.899 nan 8.210 nan 0.000 0.489 735 T N 0.837 115.379 114.554 -0.019 0.000 3.051 735 T HA 0.155 4.505 4.350 -0.000 0.000 0.255 735 T C 0.843 175.461 174.700 -0.137 0.000 1.085 735 T CA 0.396 62.454 62.100 -0.071 0.000 1.109 735 T CB 0.087 68.876 68.868 -0.130 0.000 0.921 735 T HN 0.570 nan 8.240 nan 0.000 0.488 736 E N 0.698 120.728 120.200 -0.283 0.000 3.918 736 E HA 0.295 4.645 4.350 -0.000 0.000 0.183 736 E C -1.078 175.283 176.600 -0.398 0.000 1.021 736 E CA -0.459 55.704 56.400 -0.396 0.000 1.431 736 E CB 0.672 29.739 29.700 -1.055 0.000 1.140 736 E HN 0.223 nan 8.360 nan 0.000 0.435 737 L N 3.071 124.209 121.223 -0.142 0.000 2.559 737 L HA 0.090 4.430 4.340 -0.000 0.000 0.274 737 L C -0.729 176.231 176.870 0.151 0.000 1.205 737 L CA 0.789 55.598 54.840 -0.051 0.000 0.907 737 L CB 0.035 42.134 42.059 0.067 0.000 1.153 737 L HN 0.149 nan 8.230 nan 0.000 0.490 738 D N 4.143 124.613 120.400 0.116 0.000 2.836 738 D HA 0.418 5.058 4.640 -0.000 0.000 0.215 738 D C -0.995 175.388 176.300 0.137 0.000 1.255 738 D CA -0.337 53.821 54.000 0.263 0.000 0.822 738 D CB 0.398 41.468 40.800 0.450 0.000 1.656 738 D HN 0.380 nan 8.370 nan 0.000 0.511 739 I N 0.930 121.541 120.570 0.068 0.000 2.418 739 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 739 I C 0.095 176.273 176.117 0.101 0.000 1.008 739 I CA -0.961 60.358 61.300 0.032 0.000 1.104 739 I CB 2.030 39.891 38.000 -0.232 0.000 1.264 739 I HN 0.385 nan 8.210 nan 0.000 0.438 740 Q N 5.156 125.017 119.800 0.102 0.000 2.264 740 Q HA 0.111 4.451 4.340 -0.000 0.000 0.296 740 Q C 1.154 177.197 176.000 0.071 0.000 1.103 740 Q CA 1.469 57.318 55.803 0.077 0.000 0.967 740 Q CB 0.343 29.116 28.738 0.059 0.000 1.090 740 Q HN 1.021 nan 8.270 nan 0.000 0.379 741 G N 3.261 112.107 108.800 0.075 0.000 2.268 741 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.240 741 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.240 741 G C 0.493 175.450 174.900 0.096 0.000 1.010 741 G CA 0.174 45.313 45.100 0.065 0.000 0.618 741 G HN 1.909 nan 8.290 nan 0.000 0.516 742 A N -1.006 121.904 122.820 0.150 0.000 2.800 742 A HA 0.129 4.449 4.320 -0.000 0.000 0.292 742 A C 1.226 178.949 177.584 0.231 0.000 1.474 742 A CA 1.775 53.983 52.037 0.285 0.000 0.744 742 A CB -2.018 17.155 19.000 0.289 0.000 1.044 742 A HN 2.486 nan 8.150 nan 0.000 0.489 743 S N -0.062 115.711 115.700 0.122 0.000 2.563 743 S HA 0.309 4.779 4.470 -0.000 0.000 0.294 743 S C 1.574 176.254 174.600 0.132 0.000 1.279 743 S CA 0.496 58.740 58.200 0.073 0.000 1.069 743 S CB 0.563 63.769 63.200 0.011 0.000 0.828 743 S HN 1.098 nan 8.310 nan 0.000 0.497 744 S N 4.069 119.819 115.700 0.083 0.000 2.368 744 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 744 S C 2.207 176.857 174.600 0.084 0.000 1.030 744 S CA 1.554 59.813 58.200 0.098 0.000 0.999 744 S CB -0.422 62.818 63.200 0.068 0.000 0.844 744 S HN 0.803 nan 8.310 nan 0.000 0.459 745 S N 1.179 116.903 115.700 0.039 0.000 2.368 745 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 745 S C 2.129 176.691 174.600 -0.065 0.000 1.030 745 S CA 1.579 59.783 58.200 0.006 0.000 0.999 745 S CB -0.656 62.547 63.200 0.005 0.000 0.844 745 S HN 0.590 nan 8.310 nan 0.000 0.459 746 T N 0.763 115.252 114.554 -0.109 0.000 2.777 746 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 746 T C 1.530 176.033 174.700 -0.327 0.000 1.040 746 T CA 1.144 63.050 62.100 -0.323 0.000 1.141 746 T CB -0.433 68.258 68.868 -0.294 0.000 0.868 746 T HN 0.338 nan 8.240 nan 0.000 0.444 747 Y N 1.569 121.787 120.300 -0.137 0.000 2.181 747 Y HA -0.013 4.536 4.550 -0.000 0.000 0.288 747 Y C 2.688 178.547 175.900 -0.067 0.000 1.146 747 Y CA 0.691 58.755 58.100 -0.061 0.000 1.164 747 Y CB -0.747 37.715 38.460 0.004 0.000 0.982 747 Y HN 0.204 nan 8.280 nan 0.000 0.515 748 A N -0.435 122.440 122.820 0.091 0.000 1.930 748 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 748 A C 2.429 180.001 177.584 -0.019 0.000 1.175 748 A CA 1.626 53.685 52.037 0.037 0.000 0.627 748 A CB -1.203 17.812 19.000 0.025 0.000 0.815 748 A HN 0.406 nan 8.150 nan 0.000 0.443 749 A N -0.454 122.293 122.820 -0.122 0.000 1.877 749 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 749 A C 2.225 179.719 177.584 -0.150 0.000 1.186 749 A CA 1.811 53.744 52.037 -0.172 0.000 0.620 749 A CB -1.002 17.774 19.000 -0.373 0.000 0.822 749 A HN 0.386 nan 8.150 nan 0.000 0.443 750 V N -0.071 119.683 119.914 -0.266 0.000 2.332 750 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 750 V C 2.761 178.922 176.094 0.111 0.000 1.055 750 V CA 2.521 64.817 62.300 -0.007 0.000 1.038 750 V CB -1.322 30.496 31.823 -0.009 0.000 0.651 750 V HN 0.629 nan 8.190 nan 0.000 0.450 751 T N 0.266 114.878 114.554 0.097 0.000 2.746 751 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 751 T C 1.807 176.543 174.700 0.060 0.000 1.039 751 T CA 1.623 63.793 62.100 0.117 0.000 1.142 751 T CB -0.388 68.565 68.868 0.141 0.000 0.866 751 T HN 0.432 nan 8.240 nan 0.000 0.444 752 N N 1.266 119.989 118.700 0.038 0.000 2.309 752 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 752 N C 1.474 176.987 175.510 0.005 0.000 1.018 752 N CA 0.865 53.926 53.050 0.019 0.000 0.876 752 N CB -0.324 38.173 38.487 0.017 0.000 0.972 752 N HN 0.387 nan 8.380 nan 0.000 0.434 753 D N 0.404 120.816 120.400 0.020 0.000 2.097 753 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 753 D C 2.054 178.283 176.300 -0.117 0.000 0.984 753 D CA 0.564 54.542 54.000 -0.038 0.000 0.826 753 D CB -0.582 40.218 40.800 0.000 0.000 0.973 753 D HN 0.194 nan 8.370 nan 0.000 0.460 754 c N 0.835 119.383 118.600 -0.086 0.000 2.429 754 c HA -0.067 4.503 4.570 -0.000 0.000 0.277 754 c C 2.528 176.570 174.090 -0.080 0.000 1.262 754 c CA 0.263 56.527 56.329 -0.108 0.000 1.733 754 c CB -1.159 41.315 42.510 -0.061 0.000 2.010 754 c HN 0.278 nan 8.230 nan 0.000 0.483 755 L N 0.991 122.188 121.223 -0.042 0.000 2.362 755 L HA -0.030 4.310 4.340 -0.000 0.000 0.219 755 L C 2.698 179.545 176.870 -0.037 0.000 1.134 755 L CA 1.788 56.609 54.840 -0.030 0.000 0.807 755 L CB -1.369 40.685 42.059 -0.008 0.000 0.927 755 L HN 0.552 nan 8.230 nan 0.000 0.447 756 A N -0.855 121.935 122.820 -0.051 0.000 2.132 756 A HA 0.108 4.428 4.320 -0.000 0.000 0.213 756 A C 0.940 178.485 177.584 -0.065 0.000 1.154 756 A CA 0.166 52.172 52.037 -0.052 0.000 0.753 756 A CB 0.157 19.125 19.000 -0.054 0.000 0.826 756 A HN 0.112 nan 8.150 nan 0.000 0.469 757 V N 1.565 121.430 119.914 -0.082 0.000 2.334 757 V HA 0.161 4.281 4.120 -0.000 0.000 0.281 757 V C 1.455 177.516 176.094 -0.055 0.000 1.016 757 V CA 0.209 62.461 62.300 -0.080 0.000 0.832 757 V CB 0.875 32.626 31.823 -0.120 0.000 0.999 757 V HN 0.574 nan 8.190 nan 0.000 0.439 758 S N 4.453 120.132 115.700 -0.036 0.000 2.420 758 S HA -0.176 4.294 4.470 -0.000 0.000 0.237 758 S C 1.551 176.144 174.600 -0.013 0.000 1.023 758 S CA 0.997 59.184 58.200 -0.021 0.000 0.991 758 S CB -0.228 62.965 63.200 -0.012 0.000 0.792 758 S HN 0.675 nan 8.310 nan 0.000 0.488 759 R N 0.104 120.599 120.500 -0.009 0.000 2.313 759 R HA 0.195 4.535 4.340 -0.000 0.000 0.199 759 R C 0.310 176.614 176.300 0.007 0.000 0.958 759 R CA 0.061 56.168 56.100 0.012 0.000 1.047 759 R CB -0.865 29.455 30.300 0.033 0.000 0.955 759 R HN 0.491 nan 8.270 nan 0.000 0.481 760 c N 1.913 120.494 118.600 -0.032 0.000 2.416 760 c HA 0.205 4.775 4.570 -0.000 0.000 0.355 760 c C 2.042 176.085 174.090 -0.079 0.000 1.211 760 c CA -0.621 55.674 56.329 -0.056 0.000 1.699 760 c CB -1.074 41.374 42.510 -0.104 0.000 2.310 760 c HN 0.439 nan 8.230 nan 0.000 0.539 761 L N 5.373 126.557 121.223 -0.064 0.000 2.093 761 L HA 0.231 4.571 4.340 -0.000 0.000 0.208 761 L C 1.553 178.127 176.870 -0.493 0.000 1.085 761 L CA 1.212 55.992 54.840 -0.100 0.000 0.755 761 L CB -0.703 41.422 42.059 0.110 0.000 0.904 761 L HN 0.920 nan 8.230 nan 0.000 0.435 762 G N -0.793 107.589 108.800 -0.696 0.000 2.320 762 G HA2 0.430 4.390 3.960 -0.000 0.000 0.296 762 G HA3 0.430 4.390 3.960 -0.000 0.000 0.296 762 G C -1.831 172.661 174.900 -0.679 0.000 1.306 762 G CA -0.735 43.665 45.100 -1.167 0.000 0.836 762 G HN -0.102 nan 8.290 nan 0.000 0.517 763 I N 0.459 120.666 120.570 -0.605 0.000 2.533 763 I HA 0.509 4.679 4.170 -0.000 0.000 0.290 763 I C -0.525 175.294 176.117 -0.497 0.000 1.056 763 I CA -0.644 60.373 61.300 -0.472 0.000 1.057 763 I CB 2.689 40.322 38.000 -0.611 0.000 1.240 763 I HN 0.360 nan 8.210 nan 0.000 0.423 764 T N 5.364 119.797 114.554 -0.202 0.000 2.786 764 T HA 0.428 4.778 4.350 -0.000 0.000 0.283 764 T C -0.298 174.379 174.700 -0.039 0.000 0.992 764 T CA -0.531 61.506 62.100 -0.104 0.000 0.954 764 T CB 1.564 70.455 68.868 0.038 0.000 0.934 764 T HN 0.364 nan 8.240 nan 0.000 0.440 765 V N 1.413 121.339 119.914 0.020 0.000 2.509 765 V HA 0.443 4.563 4.120 -0.000 0.000 0.284 765 V C 0.317 176.527 176.094 0.192 0.000 1.047 765 V CA -1.136 61.287 62.300 0.205 0.000 0.952 765 V CB 1.140 33.200 31.823 0.395 0.000 0.988 765 V HN 0.998 nan 8.190 nan 0.000 0.469 766 W N 5.520 126.839 121.300 0.031 0.000 1.371 766 W HA 0.526 5.186 4.660 -0.000 0.000 0.482 766 W C 0.591 177.166 176.519 0.093 0.000 0.640 766 W CA 0.819 58.171 57.345 0.013 0.000 2.164 766 W CB -0.055 29.435 29.460 0.050 0.000 1.613 766 W HN 1.216 nan 8.180 nan 0.000 0.212 767 G N 0.208 108.942 108.800 -0.109 0.000 2.334 767 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.566 767 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.566 767 G C -0.577 174.354 174.900 0.052 0.000 1.413 767 G CA -0.670 44.400 45.100 -0.050 0.000 0.993 767 G HN 0.061 nan 8.290 nan 0.000 0.642 768 V N 0.557 120.527 119.914 0.093 0.000 2.423 768 V HA 0.299 4.419 4.120 -0.000 0.000 0.233 768 V C 1.550 177.802 176.094 0.263 0.000 1.067 768 V CA 1.446 63.826 62.300 0.134 0.000 1.073 768 V CB -0.485 31.270 31.823 -0.113 0.000 0.715 768 V HN 0.697 nan 8.190 nan 0.000 0.485 769 R N 0.631 121.268 120.500 0.228 0.000 2.598 769 R HA 0.279 4.619 4.340 -0.000 0.000 0.279 769 R C 0.682 177.110 176.300 0.213 0.000 0.984 769 R CA -0.608 55.639 56.100 0.244 0.000 0.999 769 R CB 0.808 31.220 30.300 0.186 0.000 1.114 769 R HN 0.192 nan 8.270 nan 0.000 0.493 770 D N 0.733 121.250 120.400 0.195 0.000 2.172 770 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 770 D C 1.648 178.026 176.300 0.131 0.000 0.999 770 D CA 2.179 56.276 54.000 0.161 0.000 0.856 770 D CB -0.137 40.738 40.800 0.125 0.000 0.934 770 D HN 0.696 nan 8.370 nan 0.000 0.453 771 T N -1.872 112.750 114.554 0.113 0.000 3.007 771 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 771 T C 1.116 175.864 174.700 0.080 0.000 1.107 771 T CA 0.785 62.934 62.100 0.083 0.000 1.118 771 T CB 0.041 68.947 68.868 0.064 0.000 0.889 771 T HN 0.028 nan 8.240 nan 0.000 0.506 772 D N 1.189 121.655 120.400 0.110 0.000 2.350 772 D HA 0.139 4.779 4.640 -0.000 0.000 0.213 772 D C 0.868 177.245 176.300 0.129 0.000 1.031 772 D CA 0.112 54.166 54.000 0.091 0.000 0.861 772 D CB 0.151 41.032 40.800 0.136 0.000 0.926 772 D HN 0.417 nan 8.370 nan 0.000 0.520 773 S N 1.244 117.053 115.700 0.181 0.000 2.572 773 S HA 0.008 4.478 4.470 -0.000 0.000 0.279 773 S C 1.319 176.110 174.600 0.318 0.000 1.341 773 S CA -0.761 57.611 58.200 0.288 0.000 1.043 773 S CB 0.564 63.925 63.200 0.268 0.000 0.887 773 S HN 0.351 nan 8.310 nan 0.000 0.516 774 W N 4.954 126.339 121.300 0.143 0.000 2.699 774 W HA 0.156 4.816 4.660 0.000 0.000 0.249 774 W C 0.309 176.880 176.519 0.085 0.000 1.280 774 W CA -0.009 57.409 57.345 0.122 0.000 1.345 774 W CB -0.729 28.845 29.460 0.189 0.000 1.128 774 W HN 0.625 nan 8.180 nan 0.000 0.642 775 R N 1.392 121.739 120.500 -0.256 0.000 2.701 775 R HA 0.074 4.414 4.340 -0.000 0.000 0.281 775 R C 1.648 177.887 176.300 -0.102 0.000 1.367 775 R CA 0.488 56.369 56.100 -0.366 0.000 1.510 775 R CB 0.422 30.298 30.300 -0.707 0.000 1.306 775 R HN 0.039 nan 8.270 nan 0.000 0.682 776 S N -0.918 114.777 115.700 -0.009 0.000 2.402 776 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 776 S C 2.028 176.637 174.600 0.015 0.000 1.030 776 S CA 1.423 59.645 58.200 0.037 0.000 1.003 776 S CB -0.237 62.992 63.200 0.048 0.000 0.813 776 S HN 0.560 nan 8.310 nan 0.000 0.477 777 G N 1.496 110.285 108.800 -0.018 0.000 2.462 777 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.220 777 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.220 777 G C 0.954 175.848 174.900 -0.010 0.000 1.121 777 G CA 0.970 46.061 45.100 -0.015 0.000 0.758 777 G HN 0.527 nan 8.290 nan 0.000 0.559 778 D N 0.461 120.849 120.400 -0.021 0.000 2.339 778 D HA 0.050 4.690 4.640 -0.000 0.000 0.217 778 D C 1.483 177.811 176.300 0.046 0.000 1.050 778 D CA 0.972 54.972 54.000 0.001 0.000 0.856 778 D CB -0.351 40.435 40.800 -0.023 0.000 0.922 778 D HN 0.366 nan 8.370 nan 0.000 0.518 779 T N -0.503 114.085 114.554 0.057 0.000 3.318 779 T HA -0.160 4.190 4.350 -0.000 0.000 0.413 779 T C -1.706 173.071 174.700 0.128 0.000 0.771 779 T CA 0.247 62.398 62.100 0.085 0.000 2.056 779 T CB -1.034 67.870 68.868 0.060 0.000 1.684 779 T HN 0.178 nan 8.240 nan 0.000 0.610 780 P HA 0.323 nan 4.420 nan 0.000 0.261 780 P C 0.749 178.269 177.300 0.367 0.000 1.268 780 P CA -0.251 62.994 63.100 0.243 0.000 0.833 780 P CB 0.429 32.259 31.700 0.217 0.000 1.231 781 L N -0.866 120.547 121.223 0.317 0.000 2.635 781 L HA 0.350 4.690 4.340 -0.000 0.000 0.250 781 L C 2.034 179.027 176.870 0.205 0.000 1.117 781 L CA -1.004 54.041 54.840 0.342 0.000 0.834 781 L CB 0.330 42.584 42.059 0.325 0.000 1.544 781 L HN -0.273 nan 8.230 nan 0.000 0.511 782 L N -0.801 120.517 121.223 0.158 0.000 2.477 782 L HA 0.204 4.544 4.340 -0.000 0.000 0.220 782 L C -0.446 176.276 176.870 -0.247 0.000 1.106 782 L CA 0.317 55.101 54.840 -0.093 0.000 0.851 782 L CB 0.131 42.120 42.059 -0.116 0.000 0.994 782 L HN 0.237 nan 8.230 nan 0.000 0.462 783 F N -0.140 119.866 119.950 0.093 0.000 2.532 783 F HA 0.316 4.843 4.527 -0.000 0.000 0.321 783 F C 0.268 176.094 175.800 0.043 0.000 1.089 783 F CA -1.037 56.986 58.000 0.038 0.000 0.926 783 F CB 1.248 40.268 39.000 0.033 0.000 1.168 783 F HN -0.086 nan 8.300 nan 0.000 0.459 784 N N -0.113 118.690 118.700 0.173 0.000 2.491 784 N HA 0.452 5.192 4.740 -0.000 0.000 0.279 784 N C 1.176 176.755 175.510 0.114 0.000 1.236 784 N CA -0.558 52.559 53.050 0.111 0.000 0.982 784 N CB 0.565 39.075 38.487 0.038 0.000 1.194 784 N HN 0.669 nan 8.380 nan 0.000 0.582 785 G N 0.270 109.118 108.800 0.079 0.000 2.556 785 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.220 785 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.220 785 G C 0.767 175.701 174.900 0.056 0.000 1.156 785 G CA 1.722 46.861 45.100 0.067 0.000 0.766 785 G HN 0.883 nan 8.290 nan 0.000 0.583 786 D N -0.551 119.874 120.400 0.041 0.000 2.336 786 D HA 0.278 4.918 4.640 -0.000 0.000 0.229 786 D C 1.695 178.016 176.300 0.035 0.000 1.061 786 D CA 0.722 54.739 54.000 0.028 0.000 0.875 786 D CB -0.589 40.216 40.800 0.008 0.000 0.904 786 D HN 0.641 nan 8.370 nan 0.000 0.525 787 G N 0.058 108.899 108.800 0.069 0.000 2.179 787 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 787 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 787 G C 0.426 175.424 174.900 0.164 0.000 0.977 787 G CA 0.432 45.581 45.100 0.082 0.000 0.641 787 G HN 0.838 nan 8.290 nan 0.000 0.533 788 S N -0.238 115.526 115.700 0.107 0.000 2.592 788 S HA 0.614 5.084 4.470 -0.000 0.000 0.271 788 S C 0.256 174.857 174.600 0.001 0.000 1.326 788 S CA -0.275 57.953 58.200 0.047 0.000 1.024 788 S CB 1.480 64.661 63.200 -0.032 0.000 0.921 788 S HN 0.449 nan 8.310 nan 0.000 0.527 789 K N 1.886 122.173 120.400 -0.189 0.000 2.368 789 K HA 0.200 4.520 4.320 -0.000 0.000 0.282 789 K C 0.090 176.519 176.600 -0.286 0.000 1.035 789 K CA -0.128 55.848 56.287 -0.518 0.000 0.973 789 K CB 0.511 32.595 32.500 -0.694 0.000 0.957 789 K HN 0.541 nan 8.250 nan 0.000 0.474 790 K N 0.948 121.183 120.400 -0.274 0.000 2.098 790 K HA 0.186 4.506 4.320 -0.000 0.000 0.244 790 K C 1.201 177.760 176.600 -0.069 0.000 1.014 790 K CA -0.303 55.903 56.287 -0.136 0.000 0.917 790 K CB 0.801 33.236 32.500 -0.109 0.000 1.072 790 K HN 0.626 nan 8.250 nan 0.000 0.477 791 A N 1.147 123.954 122.820 -0.022 0.000 1.940 791 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 791 A C 2.138 179.742 177.584 0.033 0.000 1.176 791 A CA 2.272 54.343 52.037 0.057 0.000 0.631 791 A CB -0.957 18.082 19.000 0.065 0.000 0.814 791 A HN 0.784 nan 8.150 nan 0.000 0.446 792 A N -1.788 121.014 122.820 -0.029 0.000 2.067 792 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 792 A C 2.020 179.470 177.584 -0.223 0.000 1.158 792 A CA 1.487 53.468 52.037 -0.094 0.000 0.661 792 A CB -0.684 18.245 19.000 -0.119 0.000 0.801 792 A HN 0.771 nan 8.150 nan 0.000 0.452 793 Y N 1.084 121.187 120.300 -0.327 0.000 2.145 793 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 793 Y C 2.544 178.289 175.900 -0.257 0.000 1.145 793 Y CA 2.361 60.226 58.100 -0.393 0.000 1.148 793 Y CB -0.690 37.442 38.460 -0.547 0.000 0.981 793 Y HN 0.279 nan 8.280 nan 0.000 0.507 794 T N 0.781 115.345 114.554 0.017 0.000 2.746 794 T HA -0.192 4.157 4.350 -0.000 0.000 0.267 794 T C 2.076 176.720 174.700 -0.094 0.000 1.039 794 T CA 1.489 63.589 62.100 -0.001 0.000 1.142 794 T CB -0.745 68.170 68.868 0.078 0.000 0.866 794 T HN 0.505 nan 8.240 nan 0.000 0.444 795 A N 0.690 123.473 122.820 -0.061 0.000 1.969 795 A HA 0.009 4.328 4.320 -0.000 0.000 0.218 795 A C 2.540 180.070 177.584 -0.089 0.000 1.169 795 A CA 1.026 53.042 52.037 -0.034 0.000 0.635 795 A CB -0.765 18.253 19.000 0.031 0.000 0.810 795 A HN 0.367 nan 8.150 nan 0.000 0.445 796 V N -0.433 119.364 119.914 -0.196 0.000 2.323 796 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 796 V C 2.443 178.373 176.094 -0.273 0.000 1.041 796 V CA 1.798 63.973 62.300 -0.208 0.000 1.025 796 V CB -0.691 30.932 31.823 -0.333 0.000 0.656 796 V HN 0.578 nan 8.190 nan 0.000 0.451 797 L N 1.116 122.074 121.223 -0.441 0.000 2.012 797 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 797 L C 2.210 178.971 176.870 -0.182 0.000 1.073 797 L CA 2.058 56.674 54.840 -0.373 0.000 0.748 797 L CB -1.057 40.743 42.059 -0.431 0.000 0.891 797 L HN 0.334 nan 8.230 nan 0.000 0.431 798 N N 0.209 118.829 118.700 -0.134 0.000 2.149 798 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 798 N C 1.826 177.304 175.510 -0.053 0.000 1.019 798 N CA 1.561 54.568 53.050 -0.071 0.000 0.857 798 N CB -0.618 37.841 38.487 -0.046 0.000 0.997 798 N HN 0.540 nan 8.380 nan 0.000 0.426 799 A N 1.121 123.910 122.820 -0.053 0.000 1.898 799 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 799 A C 2.340 179.913 177.584 -0.019 0.000 1.181 799 A CA 0.847 52.871 52.037 -0.023 0.000 0.620 799 A CB -0.694 18.304 19.000 -0.003 0.000 0.819 799 A HN 0.210 nan 8.150 nan 0.000 0.442 800 L N -0.218 120.982 121.223 -0.038 0.000 2.093 800 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 800 L C 1.412 178.267 176.870 -0.025 0.000 1.085 800 L CA 0.911 55.738 54.840 -0.022 0.000 0.755 800 L CB -0.520 41.510 42.059 -0.049 0.000 0.904 800 L HN 0.352 nan 8.230 nan 0.000 0.435 801 N N 0.255 118.931 118.700 -0.040 0.000 2.501 801 N HA 0.005 4.745 4.740 -0.000 0.000 0.195 801 N C 1.290 176.788 175.510 -0.020 0.000 1.213 801 N CA 0.997 54.029 53.050 -0.030 0.000 0.864 801 N CB 0.667 39.132 38.487 -0.037 0.000 0.999 801 N HN 0.466 nan 8.380 nan 0.000 0.454 802 G N -0.590 108.201 108.800 -0.016 0.000 2.176 802 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.232 802 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.232 802 G C 0.571 175.465 174.900 -0.010 0.000 0.986 802 G CA 0.228 45.322 45.100 -0.011 0.000 0.643 802 G HN 0.748 nan 8.290 nan 0.000 0.522 803 G N -1.011 107.781 108.800 -0.014 0.000 2.698 803 G HA2 0.195 4.155 3.960 -0.000 0.000 0.233 803 G HA3 0.195 4.155 3.960 -0.000 0.000 0.233 803 G C 0.094 174.988 174.900 -0.011 0.000 1.352 803 G CA 0.346 45.440 45.100 -0.011 0.000 0.879 803 G HN 1.648 nan 8.290 nan 0.000 0.567 804 S N -0.631 115.065 115.700 -0.007 0.000 2.651 804 S HA 0.636 5.106 4.470 -0.000 0.000 0.291 804 S C 1.683 176.281 174.600 -0.005 0.000 1.141 804 S CA 0.381 58.577 58.200 -0.008 0.000 1.027 804 S CB 1.671 64.866 63.200 -0.008 0.000 1.043 804 S HN 1.757 nan 8.310 nan 0.000 0.530 805 S N 1.093 116.790 115.700 -0.006 0.000 2.355 805 S HA -0.069 4.401 4.470 -0.000 0.000 0.222 805 S C 0.972 175.571 174.600 -0.002 0.000 1.031 805 S CA 1.064 59.262 58.200 -0.004 0.000 0.993 805 S CB -0.830 62.366 63.200 -0.006 0.000 0.859 805 S HN 0.858 nan 8.310 nan 0.000 0.453 806 T N 0.678 115.231 114.554 -0.001 0.000 2.859 806 T HA 0.687 5.037 4.350 -0.000 0.000 0.281 806 T C -3.192 171.511 174.700 0.004 0.000 1.005 806 T CA -2.179 59.922 62.100 0.002 0.000 1.025 806 T CB 1.097 69.966 68.868 0.001 0.000 0.977 806 T HN -0.019 nan 8.240 nan 0.000 0.458 807 P HA 0.347 nan 4.420 nan 0.000 0.268 807 P C -2.286 175.023 177.300 0.015 0.000 1.204 807 P CA -0.835 62.273 63.100 0.013 0.000 0.768 807 P CB -0.460 31.249 31.700 0.015 0.000 0.842 808 P HA 0.196 nan 4.420 nan 0.000 0.272 808 P C -2.366 174.953 177.300 0.032 0.000 1.240 808 P CA -1.076 62.038 63.100 0.023 0.000 0.791 808 P CB -0.855 30.866 31.700 0.034 0.000 0.978 809 P HA 0.020 nan 4.420 nan 0.000 0.260 809 P C -0.267 177.062 177.300 0.048 0.000 1.207 809 P CA 0.360 63.483 63.100 0.039 0.000 0.780 809 P CB 0.025 31.751 31.700 0.043 0.000 0.789 810 S N 4.284 120.008 115.700 0.039 0.000 2.423 810 S HA 0.434 4.904 4.470 -0.000 0.000 0.302 810 S C 0.583 175.205 174.600 0.036 0.000 1.143 810 S CA 0.383 58.607 58.200 0.039 0.000 1.080 810 S CB -1.319 61.899 63.200 0.031 0.000 1.081 810 S HN 0.834 nan 8.310 nan 0.000 0.522 811 G N 3.732 112.558 108.800 0.043 0.000 3.413 811 G HA2 0.321 4.281 3.960 -0.000 0.000 0.556 811 G HA3 0.321 4.281 3.960 -0.000 0.000 0.556 811 G C 0.657 175.576 174.900 0.031 0.000 0.870 811 G CA -0.248 44.873 45.100 0.035 0.000 0.729 811 G HN 1.961 nan 8.290 nan 0.000 0.428 812 G N 0.681 109.502 108.800 0.034 0.000 2.750 812 G HA2 0.516 4.476 3.960 -0.000 0.000 0.228 812 G HA3 0.516 4.476 3.960 -0.000 0.000 0.228 812 G C 1.247 176.173 174.900 0.043 0.000 1.367 812 G CA 0.879 45.993 45.100 0.023 0.000 0.871 812 G HN 3.201 nan 8.290 nan 0.000 0.560 813 G N -1.811 107.011 108.800 0.037 0.000 2.335 813 G HA2 0.544 4.504 3.960 -0.000 0.000 0.592 813 G HA3 0.544 4.504 3.960 -0.000 0.000 0.592 813 G C -0.836 174.118 174.900 0.090 0.000 1.442 813 G CA 0.341 45.473 45.100 0.054 0.000 0.976 813 G HN 1.084 nan 8.290 nan 0.000 0.652 814 Q N -0.661 119.190 119.800 0.085 0.000 2.257 814 Q HA 0.685 5.025 4.340 -0.000 0.000 0.262 814 Q C -0.200 175.857 176.000 0.096 0.000 0.997 814 Q CA -0.845 55.033 55.803 0.125 0.000 0.873 814 Q CB 2.561 31.351 28.738 0.086 0.000 1.312 814 Q HN 0.511 nan 8.270 nan 0.000 0.450 815 I N 2.063 122.682 120.570 0.082 0.000 2.330 815 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 815 I C -0.316 175.889 176.117 0.147 0.000 1.025 815 I CA -0.393 60.911 61.300 0.008 0.000 1.197 815 I CB 0.845 38.666 38.000 -0.299 0.000 1.358 815 I HN 0.290 nan 8.210 nan 0.000 0.467 816 K N 5.123 125.636 120.400 0.188 0.000 2.235 816 K HA 0.562 4.882 4.320 -0.000 0.000 0.266 816 K C 0.090 176.801 176.600 0.186 0.000 0.980 816 K CA -0.484 55.917 56.287 0.191 0.000 0.849 816 K CB 1.591 34.147 32.500 0.093 0.000 1.098 816 K HN 0.710 nan 8.250 nan 0.000 0.445 817 G N 2.171 111.031 108.800 0.100 0.000 2.390 817 G HA2 0.193 4.153 3.960 -0.000 0.000 0.270 817 G HA3 0.193 4.153 3.960 -0.000 0.000 0.270 817 G C 1.044 175.778 174.900 -0.276 0.000 1.211 817 G CA -0.526 44.336 45.100 -0.395 0.000 0.842 817 G HN 0.567 nan 8.290 nan 0.000 0.519 818 V N 1.335 121.059 119.914 -0.316 0.000 2.358 818 V HA 0.063 4.183 4.120 -0.000 0.000 0.246 818 V C 1.974 177.956 176.094 -0.187 0.000 1.047 818 V CA 1.732 63.913 62.300 -0.199 0.000 1.035 818 V CB -0.859 30.856 31.823 -0.180 0.000 0.658 818 V HN 0.684 nan 8.190 nan 0.000 0.452 819 G N -0.148 108.504 108.800 -0.247 0.000 3.530 819 G HA2 0.426 4.386 3.960 -0.000 0.000 0.269 819 G HA3 0.426 4.386 3.960 -0.000 0.000 0.269 819 G C 0.703 175.507 174.900 -0.161 0.000 1.314 819 G CA 0.719 45.706 45.100 -0.188 0.000 1.441 819 G HN 1.050 nan 8.290 nan 0.000 0.595 820 S N -3.249 112.370 115.700 -0.136 0.000 2.138 820 S HA 0.240 4.710 4.470 -0.000 0.000 0.214 820 S C 1.695 176.257 174.600 -0.064 0.000 0.829 820 S CA 0.992 59.137 58.200 -0.092 0.000 1.385 820 S CB -0.424 62.724 63.200 -0.088 0.000 0.905 820 S HN 1.733 nan 8.310 nan 0.000 0.374 821 G N 1.871 110.633 108.800 -0.064 0.000 2.225 821 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 821 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 821 G C 0.117 175.019 174.900 0.003 0.000 0.988 821 G CA 0.411 45.492 45.100 -0.032 0.000 0.625 821 G HN 0.767 nan 8.290 nan 0.000 0.527 822 R N -0.372 120.138 120.500 0.017 0.000 2.577 822 R HA 0.689 5.029 4.340 -0.000 0.000 0.269 822 R C 0.414 176.794 176.300 0.134 0.000 1.084 822 R CA -0.020 56.119 56.100 0.065 0.000 1.163 822 R CB 0.551 30.890 30.300 0.066 0.000 1.100 822 R HN 0.255 nan 8.270 nan 0.000 0.547 823 c N 1.412 120.111 118.600 0.164 0.000 2.366 823 c HA 0.376 4.946 4.570 -0.000 0.000 0.345 823 c C -0.299 173.912 174.090 0.202 0.000 1.209 823 c CA -0.803 55.635 56.329 0.181 0.000 2.050 823 c CB 0.791 43.389 42.510 0.148 0.000 2.359 823 c HN 0.612 nan 8.230 nan 0.000 0.527 824 L N 4.215 125.520 121.223 0.136 0.000 2.534 824 L HA 0.223 4.563 4.340 -0.000 0.000 0.271 824 L C 0.103 177.156 176.870 0.306 0.000 1.178 824 L CA 1.296 56.160 54.840 0.039 0.000 0.907 824 L CB -0.206 41.576 42.059 -0.461 0.000 1.164 824 L HN 0.705 nan 8.230 nan 0.000 0.482 825 D N 3.976 124.537 120.400 0.268 0.000 2.879 825 D HA 0.229 4.869 4.640 -0.000 0.000 0.236 825 D C -1.354 175.073 176.300 0.212 0.000 1.171 825 D CA -0.490 53.660 54.000 0.250 0.000 0.868 825 D CB 2.284 43.200 40.800 0.193 0.000 1.598 825 D HN 0.249 nan 8.370 nan 0.000 0.497 826 V N 4.307 124.318 119.914 0.161 0.000 2.408 826 V HA 0.240 4.360 4.120 -0.000 0.000 0.267 826 V C -1.997 174.145 176.094 0.080 0.000 1.047 826 V CA -1.361 61.025 62.300 0.143 0.000 0.937 826 V CB 0.884 32.779 31.823 0.120 0.000 0.999 826 V HN 0.496 nan 8.190 nan 0.000 0.472 827 P HA -0.047 nan 4.420 nan 0.000 0.259 827 P C 0.327 177.631 177.300 0.007 0.000 1.163 827 P CA 0.681 63.793 63.100 0.020 0.000 0.760 827 P CB -0.039 31.686 31.700 0.042 0.000 0.762 828 N N 3.096 121.772 118.700 -0.040 0.000 2.710 828 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 828 N C 0.484 175.993 175.510 -0.002 0.000 1.059 828 N CA 1.196 54.227 53.050 -0.032 0.000 0.720 828 N CB -1.786 36.689 38.487 -0.021 0.000 0.983 828 N HN 0.633 nan 8.380 nan 0.000 0.544 829 A N -1.931 120.906 122.820 0.027 0.000 2.771 829 A HA -0.290 4.030 4.320 -0.000 0.000 0.294 829 A C 1.005 178.618 177.584 0.049 0.000 1.500 829 A CA 1.426 53.517 52.037 0.090 0.000 0.829 829 A CB -1.727 17.309 19.000 0.060 0.000 0.998 829 A HN 0.941 nan 8.150 nan 0.000 0.526 830 S N -0.705 115.020 115.700 0.042 0.000 2.584 830 S HA 0.452 4.922 4.470 -0.000 0.000 0.270 830 S C 1.283 175.845 174.600 -0.064 0.000 1.346 830 S CA 0.914 59.103 58.200 -0.018 0.000 1.018 830 S CB 0.538 63.749 63.200 0.019 0.000 0.899 830 S HN 1.643 nan 8.310 nan 0.000 0.542 831 T N 0.017 114.474 114.554 -0.162 0.000 3.339 831 T HA 0.294 4.644 4.350 -0.000 0.000 0.292 831 T C -0.184 174.468 174.700 -0.080 0.000 1.012 831 T CA -0.509 61.456 62.100 -0.226 0.000 0.937 831 T CB -0.293 68.300 68.868 -0.458 0.000 1.164 831 T HN 0.464 nan 8.240 nan 0.000 0.509 832 T N 3.046 117.588 114.554 -0.019 0.000 2.771 832 T HA 0.355 4.705 4.350 -0.000 0.000 0.291 832 T C -0.316 174.413 174.700 0.049 0.000 0.954 832 T CA -0.493 61.608 62.100 0.002 0.000 1.045 832 T CB 0.833 69.706 68.868 0.009 0.000 0.917 832 T HN 0.216 nan 8.240 nan 0.000 0.484 833 D N 2.033 122.452 120.400 0.032 0.000 2.525 833 D HA 0.354 4.994 4.640 -0.000 0.000 0.235 833 D C 1.409 177.809 176.300 0.168 0.000 1.137 833 D CA 1.463 55.516 54.000 0.088 0.000 0.868 833 D CB 0.353 41.137 40.800 -0.026 0.000 1.180 833 D HN 0.895 nan 8.370 nan 0.000 0.465 834 G N 1.650 110.598 108.800 0.247 0.000 2.141 834 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.231 834 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.231 834 G C 0.392 175.381 174.900 0.148 0.000 0.984 834 G CA 0.160 45.379 45.100 0.199 0.000 0.660 834 G HN 0.561 nan 8.290 nan 0.000 0.525 835 T N 1.220 115.865 114.554 0.150 0.000 2.723 835 T HA 0.446 4.796 4.350 -0.000 0.000 0.297 835 T C 0.427 175.210 174.700 0.139 0.000 0.925 835 T CA 0.088 62.264 62.100 0.127 0.000 1.030 835 T CB 1.465 70.406 68.868 0.122 0.000 0.905 835 T HN 0.532 nan 8.240 nan 0.000 0.502 836 Q N 3.588 123.457 119.800 0.115 0.000 2.311 836 Q HA 0.306 4.646 4.340 -0.000 0.000 0.272 836 Q C 0.279 176.344 176.000 0.109 0.000 1.012 836 Q CA -0.640 55.227 55.803 0.107 0.000 0.891 836 Q CB 0.542 29.333 28.738 0.088 0.000 1.201 836 Q HN 0.639 nan 8.270 nan 0.000 0.391 837 V N 1.734 121.712 119.914 0.106 0.000 3.264 837 V HA 0.423 4.543 4.120 -0.000 0.000 0.304 837 V C -0.367 175.778 176.094 0.085 0.000 1.086 837 V CA -0.297 62.071 62.300 0.113 0.000 1.090 837 V CB 1.150 33.024 31.823 0.086 0.000 1.112 837 V HN 1.015 nan 8.190 nan 0.000 0.472 838 Q N 1.439 121.303 119.800 0.107 0.000 2.693 838 Q HA 0.698 5.038 4.340 -0.000 0.000 0.306 838 Q C -1.543 174.552 176.000 0.159 0.000 0.969 838 Q CA -1.127 54.748 55.803 0.121 0.000 0.757 838 Q CB 2.165 30.982 28.738 0.131 0.000 1.494 838 Q HN 0.678 nan 8.270 nan 0.000 0.459 839 L N 1.237 122.571 121.223 0.184 0.000 2.334 839 L HA 0.652 4.992 4.340 -0.000 0.000 0.277 839 L C -1.245 175.798 176.870 0.288 0.000 1.075 839 L CA -0.742 54.225 54.840 0.212 0.000 0.804 839 L CB 0.901 43.059 42.059 0.165 0.000 1.174 839 L HN 0.658 nan 8.230 nan 0.000 0.438 840 Y N 1.112 121.481 120.300 0.116 0.000 2.565 840 Y HA 0.156 4.706 4.550 -0.000 0.000 0.330 840 Y C -0.776 175.206 175.900 0.137 0.000 1.150 840 Y CA -1.208 56.965 58.100 0.121 0.000 1.055 840 Y CB 1.481 40.028 38.460 0.145 0.000 1.337 840 Y HN 0.585 nan 8.280 nan 0.000 0.457 841 D N 2.883 123.091 120.400 -0.320 0.000 2.571 841 D HA -0.008 4.632 4.640 -0.000 0.000 0.231 841 D C -0.086 176.373 176.300 0.265 0.000 1.133 841 D CA 0.840 54.790 54.000 -0.084 0.000 0.862 841 D CB 0.572 41.227 40.800 -0.242 0.000 1.179 841 D HN 0.472 nan 8.370 nan 0.000 0.474 842 c N 3.501 122.224 118.600 0.204 0.000 2.604 842 c HA 0.406 4.976 4.570 -0.000 0.000 0.396 842 c C 0.566 174.853 174.090 0.330 0.000 1.282 842 c CA -0.252 56.205 56.329 0.212 0.000 2.292 842 c CB -0.310 42.268 42.510 0.113 0.000 2.633 842 c HN 0.798 nan 8.230 nan 0.000 0.620 843 H N -1.296 117.831 119.070 0.095 0.000 2.921 843 H HA 0.170 4.726 4.556 -0.000 0.000 0.287 843 H C -1.174 174.189 175.328 0.060 0.000 1.434 843 H CA -0.486 55.606 56.048 0.074 0.000 1.178 843 H CB 0.639 30.454 29.762 0.088 0.000 1.836 843 H HN 0.449 nan 8.280 nan 0.000 0.495 844 S N 0.468 116.238 115.700 0.117 0.000 2.686 844 S HA 0.557 5.026 4.470 -0.000 0.000 0.324 844 S C -0.360 174.255 174.600 0.026 0.000 1.172 844 S CA 0.185 58.407 58.200 0.036 0.000 1.127 844 S CB -1.759 61.475 63.200 0.056 0.000 1.338 844 S HN 0.852 nan 8.310 nan 0.000 0.547 845 A N 3.762 126.527 122.820 -0.092 0.000 2.456 845 A HA 0.511 4.831 4.320 -0.000 0.000 0.288 845 A C 1.006 178.517 177.584 -0.122 0.000 1.042 845 A CA -0.240 51.754 52.037 -0.072 0.000 0.738 845 A CB 0.522 19.471 19.000 -0.085 0.000 1.266 845 A HN 0.826 nan 8.150 nan 0.000 0.407 846 T N 0.341 114.851 114.554 -0.073 0.000 2.680 846 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 846 T C 1.220 175.738 174.700 -0.303 0.000 1.033 846 T CA 1.946 63.971 62.100 -0.125 0.000 1.152 846 T CB -0.720 68.154 68.868 0.009 0.000 0.859 846 T HN 0.888 nan 8.240 nan 0.000 0.452 847 N N 1.088 119.679 118.700 -0.183 0.000 2.627 847 N HA -0.083 4.657 4.740 -0.000 0.000 0.196 847 N C 1.206 176.488 175.510 -0.381 0.000 1.268 847 N CA 0.503 53.368 53.050 -0.309 0.000 0.904 847 N CB -0.215 38.277 38.487 0.008 0.000 1.016 847 N HN 0.655 nan 8.380 nan 0.000 0.448 848 Q N -0.929 118.649 119.800 -0.370 0.000 2.081 848 Q HA 0.172 4.512 4.340 -0.000 0.000 0.220 848 Q C -0.643 175.234 176.000 -0.205 0.000 0.775 848 Q CA -0.198 55.488 55.803 -0.196 0.000 0.983 848 Q CB 0.754 29.401 28.738 -0.152 0.000 1.188 848 Q HN 0.223 nan 8.270 nan 0.000 0.458 849 Q N 0.265 119.815 119.800 -0.417 0.000 2.430 849 Q HA 0.172 4.512 4.340 -0.000 0.000 0.245 849 Q C -1.363 174.393 176.000 -0.408 0.000 1.021 849 Q CA 0.132 55.774 55.803 -0.268 0.000 0.867 849 Q CB 0.354 28.974 28.738 -0.196 0.000 1.210 849 Q HN 0.116 nan 8.270 nan 0.000 0.487 850 W N 1.205 122.428 121.300 -0.128 0.000 2.512 850 W HA 0.432 5.092 4.660 -0.000 0.000 0.335 850 W C 0.236 176.721 176.519 -0.057 0.000 1.088 850 W CA -0.489 56.784 57.345 -0.120 0.000 1.236 850 W CB 1.310 30.680 29.460 -0.149 0.000 1.307 850 W HN 0.137 nan 8.180 nan 0.000 0.567 851 T N 2.370 117.037 114.554 0.187 0.000 2.812 851 T HA 0.185 4.535 4.350 -0.000 0.000 0.282 851 T C -1.607 173.214 174.700 0.201 0.000 0.990 851 T CA -0.518 61.670 62.100 0.147 0.000 0.960 851 T CB 0.568 69.478 68.868 0.071 0.000 0.948 851 T HN 0.169 nan 8.240 nan 0.000 0.438 852 Y N 4.255 124.590 120.300 0.058 0.000 2.383 852 Y HA 0.400 4.950 4.550 -0.000 0.000 0.344 852 Y C 0.952 176.882 175.900 0.051 0.000 0.986 852 Y CA -0.909 57.223 58.100 0.052 0.000 1.175 852 Y CB 0.174 38.653 38.460 0.032 0.000 1.152 852 Y HN 0.729 nan 8.280 nan 0.000 0.511 853 T N 0.816 115.205 114.554 -0.275 0.000 2.874 853 T HA 0.148 4.498 4.350 -0.000 0.000 0.281 853 T C 0.801 175.296 174.700 -0.343 0.000 0.994 853 T CA -0.717 61.253 62.100 -0.217 0.000 1.015 853 T CB 0.964 69.758 68.868 -0.123 0.000 1.028 853 T HN 0.573 nan 8.240 nan 0.000 0.523 854 D N 0.739 121.039 120.400 -0.166 0.000 2.351 854 D HA 0.000 4.640 4.640 -0.000 0.000 0.216 854 D C 1.825 178.045 176.300 -0.133 0.000 0.968 854 D CA 0.990 54.917 54.000 -0.122 0.000 0.899 854 D CB -0.245 40.530 40.800 -0.042 0.000 0.907 854 D HN 0.757 nan 8.370 nan 0.000 0.514 855 A N -0.495 122.230 122.820 -0.159 0.000 2.275 855 A HA 0.435 4.755 4.320 -0.000 0.000 0.212 855 A C 1.692 179.169 177.584 -0.178 0.000 1.201 855 A CA 0.817 52.779 52.037 -0.125 0.000 0.843 855 A CB 0.139 19.085 19.000 -0.090 0.000 0.873 855 A HN 0.192 nan 8.150 nan 0.000 0.492 856 G N -0.335 108.252 108.800 -0.355 0.000 2.141 856 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.242 856 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.242 856 G C -0.199 174.620 174.900 -0.135 0.000 0.982 856 G CA 0.278 45.155 45.100 -0.371 0.000 0.662 856 G HN 0.625 nan 8.290 nan 0.000 0.527 857 E N -0.646 119.468 120.200 -0.144 0.000 2.283 857 E HA 0.656 5.006 4.350 -0.000 0.000 0.271 857 E C 0.207 176.919 176.600 0.187 0.000 1.031 857 E CA -0.637 55.825 56.400 0.104 0.000 0.868 857 E CB 1.316 31.049 29.700 0.054 0.000 1.094 857 E HN 0.207 nan 8.360 nan 0.000 0.401 858 L N 2.986 124.383 121.223 0.290 0.000 2.387 858 L HA 0.355 4.695 4.340 -0.000 0.000 0.259 858 L C -0.106 176.977 176.870 0.354 0.000 1.050 858 L CA -0.360 54.632 54.840 0.252 0.000 0.922 858 L CB 0.382 42.406 42.059 -0.058 0.000 1.280 858 L HN 0.289 nan 8.230 nan 0.000 0.449 859 R N 1.543 122.194 120.500 0.251 0.000 2.459 859 R HA 0.626 4.966 4.340 -0.000 0.000 0.281 859 R C -0.751 175.532 176.300 -0.029 0.000 1.050 859 R CA -0.545 55.642 56.100 0.145 0.000 1.055 859 R CB 2.661 33.004 30.300 0.072 0.000 1.045 859 R HN 0.237 nan 8.270 nan 0.000 0.495 860 V N 3.870 123.627 119.914 -0.261 0.000 2.760 860 V HA 0.240 4.360 4.120 -0.000 0.000 0.309 860 V C -1.056 174.737 176.094 -0.502 0.000 1.077 860 V CA -0.363 61.481 62.300 -0.761 0.000 0.910 860 V CB 1.132 32.009 31.823 -1.576 0.000 1.008 860 V HN 0.925 nan 8.190 nan 0.000 0.424 861 Y N 4.011 124.179 120.300 -0.220 0.000 4.929 861 Y HA -0.211 4.339 4.550 -0.000 0.000 0.253 861 Y C 1.736 177.586 175.900 -0.084 0.000 0.946 861 Y CA 1.404 59.421 58.100 -0.139 0.000 1.905 861 Y CB -1.973 36.412 38.460 -0.125 0.000 1.400 861 Y HN 1.761 nan 8.280 nan 0.000 0.531 862 G N -0.598 108.216 108.800 0.024 0.000 2.268 862 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.240 862 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.240 862 G C 0.420 175.347 174.900 0.045 0.000 1.010 862 G CA 0.773 45.890 45.100 0.028 0.000 0.618 862 G HN 0.548 nan 8.290 nan 0.000 0.516 863 D N -0.292 120.150 120.400 0.071 0.000 2.672 863 D HA 0.261 4.901 4.640 -0.000 0.000 0.287 863 D C 0.022 176.379 176.300 0.095 0.000 1.559 863 D CA -0.068 53.975 54.000 0.072 0.000 0.796 863 D CB 0.164 40.995 40.800 0.053 0.000 1.181 863 D HN 0.189 nan 8.370 nan 0.000 0.458 864 K N 0.202 120.673 120.400 0.118 0.000 2.270 864 K HA 0.527 4.847 4.320 -0.000 0.000 0.255 864 K C -0.888 175.812 176.600 0.167 0.000 0.936 864 K CA -0.539 55.840 56.287 0.153 0.000 0.809 864 K CB 1.767 34.405 32.500 0.230 0.000 1.131 864 K HN 0.003 nan 8.250 nan 0.000 0.427 865 c N 2.342 121.085 118.600 0.237 0.000 2.456 865 c HA 0.364 4.934 4.570 -0.000 0.000 0.325 865 c C -0.015 174.297 174.090 0.370 0.000 1.217 865 c CA -0.970 55.532 56.329 0.288 0.000 1.687 865 c CB 0.884 43.544 42.510 0.251 0.000 2.270 865 c HN 0.751 nan 8.230 nan 0.000 0.499 866 L N 4.274 125.739 121.223 0.403 0.000 2.534 866 L HA 0.226 4.566 4.340 -0.000 0.000 0.271 866 L C 0.088 177.256 176.870 0.496 0.000 1.178 866 L CA 1.380 56.413 54.840 0.321 0.000 0.907 866 L CB -0.169 41.825 42.059 -0.109 0.000 1.164 866 L HN 0.667 nan 8.230 nan 0.000 0.482 867 D N 4.215 124.862 120.400 0.411 0.000 2.619 867 D HA 0.616 5.256 4.640 -0.000 0.000 0.241 867 D C -1.550 174.929 176.300 0.298 0.000 1.087 867 D CA -0.475 53.738 54.000 0.355 0.000 0.851 867 D CB 2.223 43.217 40.800 0.324 0.000 1.474 867 D HN 0.660 nan 8.370 nan 0.000 0.478 868 A N 1.990 124.929 122.820 0.198 0.000 2.304 868 A HA 0.642 4.962 4.320 -0.000 0.000 0.314 868 A C -0.217 177.399 177.584 0.053 0.000 1.187 868 A CA -0.557 51.565 52.037 0.141 0.000 0.810 868 A CB 1.236 20.300 19.000 0.108 0.000 1.183 868 A HN 0.503 nan 8.150 nan 0.000 0.487 869 A N 2.519 125.370 122.820 0.051 0.000 3.157 869 A HA 0.654 4.974 4.320 -0.000 0.000 0.276 869 A C 0.723 178.318 177.584 0.018 0.000 1.524 869 A CA 0.400 52.445 52.037 0.013 0.000 1.236 869 A CB -0.945 18.060 19.000 0.010 0.000 1.173 869 A HN 2.435 nan 8.150 nan 0.000 0.595 870 G N -0.852 107.954 108.800 0.010 0.000 2.361 870 G HA2 0.368 4.328 3.960 -0.000 0.000 0.305 870 G HA3 0.368 4.328 3.960 -0.000 0.000 0.305 870 G C 0.080 174.978 174.900 -0.003 0.000 1.367 870 G CA 0.336 45.440 45.100 0.008 0.000 0.951 870 G HN 0.962 nan 8.290 nan 0.000 0.615 871 T N -2.516 112.032 114.554 -0.009 0.000 2.975 871 T HA 0.541 4.891 4.350 -0.000 0.000 0.261 871 T C 1.237 175.925 174.700 -0.021 0.000 0.984 871 T CA 1.312 63.398 62.100 -0.024 0.000 0.911 871 T CB 0.651 69.499 68.868 -0.034 0.000 1.127 871 T HN 1.631 nan 8.240 nan 0.000 0.514 872 G N 1.343 110.136 108.800 -0.012 0.000 2.557 872 G HA2 0.528 4.488 3.960 -0.000 0.000 0.292 872 G HA3 0.528 4.488 3.960 -0.000 0.000 0.292 872 G C -0.577 174.315 174.900 -0.014 0.000 1.237 872 G CA -0.895 44.191 45.100 -0.023 0.000 0.978 872 G HN 0.328 nan 8.290 nan 0.000 0.498 873 N N -0.759 117.909 118.700 -0.052 0.000 2.479 873 N HA 0.399 5.139 4.740 -0.000 0.000 0.257 873 N C 1.233 176.811 175.510 0.113 0.000 1.232 873 N CA 1.364 54.399 53.050 -0.025 0.000 0.920 873 N CB 1.011 39.358 38.487 -0.233 0.000 1.105 873 N HN 1.022 nan 8.380 nan 0.000 0.444 874 G N -0.049 108.880 108.800 0.215 0.000 2.253 874 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.251 874 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.251 874 G C 0.226 175.196 174.900 0.118 0.000 0.998 874 G CA 0.364 45.565 45.100 0.168 0.000 0.621 874 G HN 0.660 nan 8.290 nan 0.000 0.524 875 T N 2.929 117.545 114.554 0.102 0.000 2.866 875 T HA 0.317 4.667 4.350 -0.000 0.000 0.293 875 T C 0.746 175.507 174.700 0.102 0.000 1.005 875 T CA 0.696 62.848 62.100 0.087 0.000 1.162 875 T CB 0.471 69.384 68.868 0.075 0.000 0.968 875 T HN 0.467 nan 8.240 nan 0.000 0.530 876 K N 2.429 122.883 120.400 0.090 0.000 2.350 876 K HA 0.300 4.620 4.320 -0.000 0.000 0.279 876 K C -0.339 176.326 176.600 0.108 0.000 1.027 876 K CA -0.540 55.803 56.287 0.092 0.000 0.969 876 K CB 0.719 33.269 32.500 0.083 0.000 0.954 876 K HN 0.277 nan 8.250 nan 0.000 0.474 877 V N 4.505 124.478 119.914 0.099 0.000 2.383 877 V HA 0.088 4.208 4.120 -0.000 0.000 0.275 877 V C 0.228 176.380 176.094 0.097 0.000 1.036 877 V CA -0.278 62.084 62.300 0.103 0.000 0.889 877 V CB 0.698 32.526 31.823 0.008 0.000 0.985 877 V HN 0.836 nan 8.190 nan 0.000 0.459 878 Q N 5.561 125.451 119.800 0.150 0.000 3.022 878 Q HA 0.792 5.132 4.340 -0.000 0.000 0.313 878 Q C -0.740 175.407 176.000 0.245 0.000 1.018 878 Q CA -1.092 54.818 55.803 0.179 0.000 0.799 878 Q CB 2.571 31.416 28.738 0.179 0.000 1.498 878 Q HN 0.655 nan 8.270 nan 0.000 0.494 879 I N -2.079 118.655 120.570 0.274 0.000 2.493 879 I HA 0.746 4.916 4.170 -0.000 0.000 0.298 879 I C -1.495 174.838 176.117 0.359 0.000 0.998 879 I CA -1.050 60.440 61.300 0.317 0.000 1.137 879 I CB 1.553 39.723 38.000 0.284 0.000 1.310 879 I HN 0.714 nan 8.210 nan 0.000 0.445 880 Y N 2.728 123.155 120.300 0.211 0.000 2.597 880 Y HA 0.450 5.000 4.550 -0.000 0.000 0.340 880 Y C -0.359 175.669 175.900 0.214 0.000 1.097 880 Y CA -0.717 57.502 58.100 0.200 0.000 1.037 880 Y CB 2.291 40.888 38.460 0.228 0.000 1.305 880 Y HN 0.756 nan 8.280 nan 0.000 0.463 881 S N 2.173 117.701 115.700 -0.287 0.000 2.563 881 S HA 0.034 4.504 4.470 -0.000 0.000 0.294 881 S C -0.459 174.300 174.600 0.265 0.000 1.279 881 S CA -0.185 57.973 58.200 -0.070 0.000 1.069 881 S CB -0.400 62.654 63.200 -0.244 0.000 0.828 881 S HN 0.623 nan 8.310 nan 0.000 0.497 882 c N 5.777 124.511 118.600 0.224 0.000 2.651 882 c HA 0.139 4.709 4.570 -0.000 0.000 0.410 882 c C 1.472 175.749 174.090 0.311 0.000 1.372 882 c CA -0.467 56.004 56.329 0.236 0.000 1.707 882 c CB -1.304 41.288 42.510 0.136 0.000 2.501 882 c HN 1.072 nan 8.230 nan 0.000 0.598 883 W N 1.575 122.948 121.300 0.121 0.000 2.079 883 W HA 0.390 5.050 4.660 0.000 0.000 0.285 883 W C 0.702 177.261 176.519 0.067 0.000 0.891 883 W CA 0.077 57.478 57.345 0.093 0.000 1.308 883 W CB -0.825 28.709 29.460 0.124 0.000 1.047 883 W HN 0.899 nan 8.180 nan 0.000 0.522 884 G N 1.342 109.907 108.800 -0.390 0.000 2.175 884 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 884 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 884 G C 0.685 175.131 174.900 -0.757 0.000 0.982 884 G CA -0.089 44.757 45.100 -0.425 0.000 0.641 884 G HN 0.674 nan 8.290 nan 0.000 0.527 885 G N -0.205 107.633 108.800 -1.605 0.000 2.559 885 G HA2 0.386 4.346 3.960 -0.000 0.000 0.235 885 G HA3 0.386 4.346 3.960 -0.000 0.000 0.235 885 G C 0.689 175.208 174.900 -0.635 0.000 1.266 885 G CA 0.461 44.721 45.100 -1.399 0.000 0.847 885 G HN 0.133 nan 8.290 nan 0.000 0.583 886 D N 0.498 120.656 120.400 -0.402 0.000 2.309 886 D HA -0.134 4.506 4.640 -0.000 0.000 0.212 886 D C 1.914 177.994 176.300 -0.367 0.000 0.968 886 D CA 0.921 54.735 54.000 -0.310 0.000 0.882 886 D CB 0.160 40.838 40.800 -0.203 0.000 0.918 886 D HN 0.599 nan 8.370 nan 0.000 0.503 887 N N 0.328 118.832 118.700 -0.327 0.000 2.449 887 N HA -0.096 4.644 4.740 -0.000 0.000 0.191 887 N C 0.867 176.160 175.510 -0.362 0.000 1.161 887 N CA 0.237 53.094 53.050 -0.322 0.000 0.863 887 N CB 0.067 38.472 38.487 -0.136 0.000 0.980 887 N HN 0.270 nan 8.380 nan 0.000 0.458 888 Q N -0.312 119.258 119.800 -0.384 0.000 2.149 888 Q HA 0.249 4.589 4.340 -0.000 0.000 0.221 888 Q C -0.477 175.360 176.000 -0.270 0.000 0.807 888 Q CA -0.033 55.653 55.803 -0.195 0.000 1.000 888 Q CB 1.014 29.660 28.738 -0.153 0.000 1.157 888 Q HN 0.269 nan 8.270 nan 0.000 0.487 889 K N 0.331 120.385 120.400 -0.577 0.000 2.207 889 K HA 0.474 4.794 4.320 -0.000 0.000 0.255 889 K C -1.398 174.778 176.600 -0.708 0.000 0.941 889 K CA -0.371 55.663 56.287 -0.422 0.000 0.825 889 K CB 1.298 33.637 32.500 -0.269 0.000 1.119 889 K HN -0.114 nan 8.250 nan 0.000 0.430 890 W N 0.871 122.197 121.300 0.044 0.000 3.031 890 W HA 0.498 5.158 4.660 -0.000 0.000 0.337 890 W C -0.394 176.214 176.519 0.148 0.000 1.187 890 W CA -0.834 56.551 57.345 0.067 0.000 1.166 890 W CB 1.117 30.602 29.460 0.041 0.000 1.437 890 W HN 0.184 nan 8.180 nan 0.000 0.551 891 R N 1.602 122.274 120.500 0.287 0.000 2.562 891 R HA 0.578 4.918 4.340 -0.000 0.000 0.298 891 R C -0.905 175.445 176.300 0.083 0.000 0.961 891 R CA -1.031 55.179 56.100 0.183 0.000 0.881 891 R CB 1.505 31.864 30.300 0.099 0.000 1.159 891 R HN 0.415 nan 8.270 nan 0.000 0.450 892 L N 4.012 125.217 121.223 -0.031 0.000 2.353 892 L HA 0.269 4.609 4.340 -0.000 0.000 0.269 892 L C -0.153 176.690 176.870 -0.045 0.000 1.085 892 L CA -0.730 54.036 54.840 -0.124 0.000 0.938 892 L CB 0.160 42.010 42.059 -0.348 0.000 1.312 892 L HN 0.432 nan 8.230 nan 0.000 0.429 893 N N 0.870 119.571 118.700 0.001 0.000 2.441 893 N HA -0.049 4.691 4.740 -0.000 0.000 0.251 893 N C 1.332 176.841 175.510 -0.002 0.000 1.242 893 N CA 0.214 53.271 53.050 0.012 0.000 0.898 893 N CB 1.303 39.807 38.487 0.029 0.000 1.100 893 N HN 0.540 nan 8.380 nan 0.000 0.443 894 S N 0.170 115.868 115.700 -0.005 0.000 2.440 894 S HA -0.200 4.270 4.470 -0.000 0.000 0.238 894 S C 0.904 175.498 174.600 -0.009 0.000 1.010 894 S CA 1.164 59.357 58.200 -0.011 0.000 0.972 894 S CB -0.208 62.984 63.200 -0.013 0.000 0.774 894 S HN 0.710 nan 8.310 nan 0.000 0.501 895 D N 0.796 121.195 120.400 -0.002 0.000 2.352 895 D HA 0.208 4.848 4.640 -0.000 0.000 0.232 895 D C 1.368 177.664 176.300 -0.006 0.000 1.055 895 D CA 0.584 54.580 54.000 -0.006 0.000 0.891 895 D CB -0.884 39.915 40.800 -0.002 0.000 0.897 895 D HN 0.602 nan 8.370 nan 0.000 0.529 896 G N -0.004 108.799 108.800 0.004 0.000 2.159 896 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.256 896 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.256 896 G C 0.364 175.314 174.900 0.083 0.000 0.977 896 G CA 0.475 45.587 45.100 0.020 0.000 0.652 896 G HN 0.830 nan 8.290 nan 0.000 0.531 897 S N -0.610 115.140 115.700 0.084 0.000 2.672 897 S HA 0.811 5.281 4.470 -0.000 0.000 0.276 897 S C -0.039 174.648 174.600 0.144 0.000 1.207 897 S CA -0.727 57.568 58.200 0.158 0.000 1.002 897 S CB 2.091 65.353 63.200 0.104 0.000 0.998 897 S HN 0.675 nan 8.310 nan 0.000 0.542 898 I N 1.722 122.391 120.570 0.166 0.000 2.476 898 I HA 0.324 4.494 4.170 -0.000 0.000 0.281 898 I C -1.108 175.115 176.117 0.175 0.000 1.040 898 I CA -0.814 60.524 61.300 0.063 0.000 1.094 898 I CB 1.781 39.660 38.000 -0.200 0.000 1.219 898 I HN 0.391 nan 8.210 nan 0.000 0.450 899 V N 4.190 124.227 119.914 0.205 0.000 2.532 899 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 899 V C 0.869 177.112 176.094 0.250 0.000 1.041 899 V CA -0.640 61.787 62.300 0.212 0.000 0.926 899 V CB 1.727 33.608 31.823 0.098 0.000 0.992 899 V HN 0.828 nan 8.190 nan 0.000 0.457 900 G N 2.189 111.064 108.800 0.126 0.000 2.358 900 G HA2 0.373 4.333 3.960 -0.000 0.000 0.273 900 G HA3 0.373 4.333 3.960 -0.000 0.000 0.273 900 G C 0.895 175.641 174.900 -0.256 0.000 1.215 900 G CA -0.288 44.637 45.100 -0.292 0.000 0.910 900 G HN 0.564 nan 8.290 nan 0.000 0.467 901 V N 2.311 122.026 119.914 -0.333 0.000 2.282 901 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 901 V C 2.846 178.821 176.094 -0.198 0.000 1.057 901 V CA 2.507 64.673 62.300 -0.223 0.000 1.032 901 V CB -0.592 31.092 31.823 -0.231 0.000 0.645 901 V HN 0.862 nan 8.190 nan 0.000 0.447 902 Q N 0.074 119.724 119.800 -0.250 0.000 2.049 902 Q HA -0.172 4.168 4.340 -0.000 0.000 0.198 902 Q C 2.447 178.367 176.000 -0.133 0.000 0.971 902 Q CA 2.100 57.798 55.803 -0.175 0.000 0.833 902 Q CB -0.097 28.530 28.738 -0.185 0.000 0.896 902 Q HN 0.768 nan 8.270 nan 0.000 0.434 903 S N -1.529 114.081 115.700 -0.151 0.000 2.395 903 S HA 0.101 4.571 4.470 -0.000 0.000 0.225 903 S C 1.548 176.107 174.600 -0.070 0.000 1.027 903 S CA 0.952 59.096 58.200 -0.094 0.000 0.965 903 S CB 0.045 63.199 63.200 -0.077 0.000 0.812 903 S HN 0.706 nan 8.310 nan 0.000 0.482 904 G N 0.442 109.198 108.800 -0.073 0.000 2.179 904 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.260 904 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.260 904 G C -0.167 174.727 174.900 -0.011 0.000 0.977 904 G CA 0.428 45.501 45.100 -0.045 0.000 0.641 904 G HN 0.499 nan 8.290 nan 0.000 0.533 905 L N 0.101 121.329 121.223 0.007 0.000 2.387 905 L HA 0.734 5.074 4.340 -0.000 0.000 0.266 905 L C 0.954 177.902 176.870 0.130 0.000 1.059 905 L CA -0.744 54.125 54.840 0.049 0.000 0.801 905 L CB 1.336 43.420 42.059 0.041 0.000 1.223 905 L HN 0.207 nan 8.230 nan 0.000 0.456 906 c N 1.145 119.837 118.600 0.153 0.000 2.366 906 c HA 0.477 5.047 4.570 -0.000 0.000 0.345 906 c C 0.251 174.476 174.090 0.225 0.000 1.209 906 c CA -1.177 55.270 56.329 0.198 0.000 2.050 906 c CB 0.756 43.372 42.510 0.176 0.000 2.359 906 c HN 0.514 nan 8.230 nan 0.000 0.527 907 L N 3.722 125.063 121.223 0.197 0.000 2.534 907 L HA 0.129 4.469 4.340 -0.000 0.000 0.271 907 L C 0.306 177.362 176.870 0.310 0.000 1.178 907 L CA 1.020 55.928 54.840 0.113 0.000 0.907 907 L CB -0.108 41.797 42.059 -0.256 0.000 1.164 907 L HN 0.680 nan 8.230 nan 0.000 0.482 908 D N 3.523 124.070 120.400 0.244 0.000 2.629 908 D HA 0.382 5.022 4.640 -0.000 0.000 0.250 908 D C -0.763 175.641 176.300 0.173 0.000 1.126 908 D CA -0.531 53.602 54.000 0.221 0.000 0.852 908 D CB 2.205 43.117 40.800 0.186 0.000 1.335 908 D HN 0.490 nan 8.370 nan 0.000 0.518 909 A N 3.946 126.856 122.820 0.150 0.000 2.395 909 A HA 0.365 4.685 4.320 -0.000 0.000 0.286 909 A C 0.583 178.184 177.584 0.028 0.000 1.193 909 A CA -0.472 51.627 52.037 0.104 0.000 0.852 909 A CB 0.109 19.151 19.000 0.070 0.000 1.118 909 A HN 0.468 nan 8.150 nan 0.000 0.524 910 V N 2.854 122.786 119.914 0.030 0.000 2.832 910 V HA 0.103 4.223 4.120 -0.000 0.000 0.299 910 V C 1.805 177.878 176.094 -0.034 0.000 1.201 910 V CA 1.746 64.042 62.300 -0.007 0.000 1.325 910 V CB -0.409 31.424 31.823 0.017 0.000 0.871 910 V HN 1.900 nan 8.190 nan 0.000 0.509 911 G N 3.669 112.425 108.800 -0.073 0.000 2.309 911 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.286 911 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.286 911 G C 1.212 176.071 174.900 -0.068 0.000 1.002 911 G CA 0.891 45.946 45.100 -0.074 0.000 0.786 911 G HN 2.544 nan 8.290 nan 0.000 0.511 912 G N -1.549 107.207 108.800 -0.074 0.000 2.180 912 G HA2 0.116 4.075 3.960 -0.000 0.000 0.263 912 G HA3 0.116 4.075 3.960 -0.000 0.000 0.263 912 G C 1.319 176.187 174.900 -0.053 0.000 0.989 912 G CA 1.016 46.073 45.100 -0.071 0.000 0.692 912 G HN 2.123 nan 8.290 nan 0.000 0.526 913 G N -0.806 107.974 108.800 -0.033 0.000 2.484 913 G HA2 0.477 4.437 3.960 -0.000 0.000 0.235 913 G HA3 0.477 4.437 3.960 -0.000 0.000 0.235 913 G C 1.093 175.981 174.900 -0.020 0.000 1.282 913 G CA 1.061 46.149 45.100 -0.020 0.000 0.857 913 G HN 1.285 nan 8.290 nan 0.000 0.571 914 T N -1.330 113.210 114.554 -0.023 0.000 2.959 914 T HA 0.530 4.880 4.350 -0.000 0.000 0.254 914 T C 1.262 175.954 174.700 -0.014 0.000 1.003 914 T CA 0.675 62.758 62.100 -0.028 0.000 0.950 914 T CB 0.143 68.983 68.868 -0.046 0.000 1.090 914 T HN 0.947 nan 8.240 nan 0.000 0.503 915 A N 2.199 125.015 122.820 -0.007 0.000 2.448 915 A HA 0.470 4.790 4.320 -0.000 0.000 0.239 915 A C 0.186 177.782 177.584 0.019 0.000 1.080 915 A CA -0.455 51.579 52.037 -0.004 0.000 0.779 915 A CB -0.361 18.641 19.000 0.003 0.000 1.026 915 A HN 0.542 nan 8.150 nan 0.000 0.499 916 N N -0.137 118.567 118.700 0.007 0.000 2.441 916 N HA 0.392 5.132 4.740 -0.000 0.000 0.251 916 N C 1.167 176.764 175.510 0.145 0.000 1.242 916 N CA 1.586 54.679 53.050 0.071 0.000 0.898 916 N CB 0.445 38.928 38.487 -0.006 0.000 1.100 916 N HN 1.253 nan 8.380 nan 0.000 0.443 917 G N -0.211 108.719 108.800 0.217 0.000 2.176 917 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 917 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 917 G C 0.080 175.048 174.900 0.113 0.000 0.979 917 G CA 0.269 45.465 45.100 0.159 0.000 0.641 917 G HN 0.633 nan 8.290 nan 0.000 0.530 918 T N 2.492 117.110 114.554 0.107 0.000 2.817 918 T HA 0.446 4.796 4.350 -0.000 0.000 0.295 918 T C 1.070 175.826 174.700 0.093 0.000 0.958 918 T CA 0.101 62.250 62.100 0.083 0.000 1.157 918 T CB 0.663 69.573 68.868 0.070 0.000 0.898 918 T HN 0.362 nan 8.240 nan 0.000 0.536 919 L N 3.998 125.267 121.223 0.077 0.000 2.436 919 L HA 0.372 4.712 4.340 -0.000 0.000 0.265 919 L C 0.430 177.346 176.870 0.077 0.000 1.168 919 L CA -0.845 54.041 54.840 0.076 0.000 0.815 919 L CB 0.329 42.427 42.059 0.066 0.000 1.109 919 L HN 0.385 nan 8.230 nan 0.000 0.462 920 I N 1.830 122.440 120.570 0.066 0.000 2.392 920 I HA 0.331 4.501 4.170 -0.000 0.000 0.295 920 I C 0.068 176.221 176.117 0.061 0.000 0.985 920 I CA -0.204 61.129 61.300 0.055 0.000 1.221 920 I CB 1.421 39.399 38.000 -0.035 0.000 1.366 920 I HN 0.753 nan 8.210 nan 0.000 0.467 921 Q N 5.535 125.388 119.800 0.087 0.000 2.687 921 Q HA 0.721 5.060 4.340 -0.000 0.000 0.305 921 Q C -1.856 174.235 176.000 0.152 0.000 1.006 921 Q CA -1.018 54.853 55.803 0.114 0.000 0.763 921 Q CB 2.438 31.249 28.738 0.121 0.000 1.506 921 Q HN 0.467 nan 8.270 nan 0.000 0.459 922 L N 1.548 122.877 121.223 0.176 0.000 2.296 922 L HA 0.620 4.960 4.340 -0.000 0.000 0.286 922 L C -1.389 175.621 176.870 0.233 0.000 1.023 922 L CA -0.779 54.177 54.840 0.193 0.000 0.812 922 L CB 1.037 43.189 42.059 0.155 0.000 1.223 922 L HN 0.634 nan 8.230 nan 0.000 0.421 923 Y N 0.858 121.206 120.300 0.080 0.000 2.597 923 Y HA 0.301 4.851 4.550 -0.000 0.000 0.340 923 Y C 0.147 176.079 175.900 0.054 0.000 1.097 923 Y CA -0.771 57.364 58.100 0.058 0.000 1.037 923 Y CB 2.073 40.564 38.460 0.053 0.000 1.305 923 Y HN 0.531 nan 8.280 nan 0.000 0.463 924 S N 1.827 117.310 115.700 -0.362 0.000 2.573 924 S HA -0.008 4.462 4.470 -0.000 0.000 0.297 924 S C -0.310 174.337 174.600 0.080 0.000 1.280 924 S CA -0.160 57.953 58.200 -0.145 0.000 1.061 924 S CB -0.401 62.660 63.200 -0.232 0.000 0.812 924 S HN 0.627 nan 8.310 nan 0.000 0.500 925 c N 3.883 122.518 118.600 0.059 0.000 2.662 925 c HA 0.400 4.970 4.570 -0.000 0.000 0.420 925 c C 1.520 175.656 174.090 0.076 0.000 1.314 925 c CA -0.318 56.061 56.329 0.083 0.000 1.963 925 c CB -0.287 42.258 42.510 0.058 0.000 2.686 925 c HN 1.000 nan 8.230 nan 0.000 0.609 926 S N 1.177 116.922 115.700 0.075 0.000 4.383 926 S HA 0.430 4.900 4.470 -0.000 0.000 0.216 926 S C 0.338 174.953 174.600 0.024 0.000 1.122 926 S CA -0.370 57.861 58.200 0.051 0.000 1.745 926 S CB 0.486 63.722 63.200 0.059 0.000 1.094 926 S HN 0.784 nan 8.310 nan 0.000 0.754 927 N N 0.179 118.882 118.700 0.005 0.000 1.958 927 N HA 0.159 4.899 4.740 -0.000 0.000 0.223 927 N C 0.030 175.514 175.510 -0.043 0.000 1.395 927 N CA 0.115 53.155 53.050 -0.017 0.000 0.737 927 N CB 0.947 39.425 38.487 -0.015 0.000 1.155 927 N HN 0.549 nan 8.380 nan 0.000 0.529 928 G N 0.873 109.647 108.800 -0.043 0.000 2.432 928 G HA2 0.124 4.084 3.960 -0.000 0.000 0.239 928 G HA3 0.124 4.084 3.960 -0.000 0.000 0.239 928 G C 1.090 175.916 174.900 -0.125 0.000 1.291 928 G CA 0.259 45.316 45.100 -0.072 0.000 0.863 928 G HN 0.135 nan 8.290 nan 0.000 0.560 929 S N 0.966 116.580 115.700 -0.143 0.000 2.493 929 S HA -0.183 4.287 4.470 -0.000 0.000 0.243 929 S C 1.627 176.041 174.600 -0.311 0.000 0.991 929 S CA 1.086 59.161 58.200 -0.208 0.000 0.957 929 S CB -0.236 62.864 63.200 -0.167 0.000 0.756 929 S HN 0.767 nan 8.310 nan 0.000 0.521 930 N N 0.753 119.302 118.700 -0.251 0.000 2.370 930 N HA 0.056 4.796 4.740 -0.000 0.000 0.198 930 N C 0.803 176.137 175.510 -0.294 0.000 1.156 930 N CA 0.001 52.882 53.050 -0.281 0.000 0.839 930 N CB -0.123 38.275 38.487 -0.149 0.000 0.989 930 N HN 0.621 nan 8.380 nan 0.000 0.468 931 Q N -0.703 118.896 119.800 -0.335 0.000 2.089 931 Q HA 0.254 4.594 4.340 -0.000 0.000 0.227 931 Q C -0.439 175.364 176.000 -0.328 0.000 0.774 931 Q CA -0.312 55.401 55.803 -0.150 0.000 0.960 931 Q CB 1.092 29.845 28.738 0.025 0.000 1.179 931 Q HN 0.101 nan 8.270 nan 0.000 0.460 932 R N -0.107 120.039 120.500 -0.590 0.000 2.428 932 R HA 0.401 4.741 4.340 -0.000 0.000 0.294 932 R C -1.419 174.374 176.300 -0.846 0.000 1.000 932 R CA 0.280 56.104 56.100 -0.461 0.000 0.960 932 R CB 0.720 30.867 30.300 -0.256 0.000 1.076 932 R HN -0.057 nan 8.270 nan 0.000 0.475 933 W N -0.044 121.205 121.300 -0.086 0.000 2.962 933 W HA 0.513 5.173 4.660 -0.000 0.000 0.341 933 W C -0.666 175.800 176.519 -0.088 0.000 1.155 933 W CA -0.662 56.623 57.345 -0.099 0.000 1.165 933 W CB 1.661 31.034 29.460 -0.144 0.000 1.435 933 W HN 0.243 nan 8.180 nan 0.000 0.546 934 T N 2.993 117.628 114.554 0.135 0.000 2.809 934 T HA 0.404 4.754 4.350 -0.000 0.000 0.284 934 T C -0.122 174.611 174.700 0.054 0.000 0.992 934 T CA -0.931 61.204 62.100 0.058 0.000 0.957 934 T CB 0.785 69.666 68.868 0.021 0.000 0.942 934 T HN 0.038 nan 8.240 nan 0.000 0.439 935 R N 2.301 122.815 120.500 0.024 0.000 2.643 935 R HA 0.622 4.962 4.340 -0.000 0.000 0.270 935 R C 0.208 176.522 176.300 0.022 0.000 1.061 935 R CA -0.005 56.103 56.100 0.013 0.000 1.107 935 R CB 0.322 30.617 30.300 -0.009 0.000 0.999 935 R HN 0.686 nan 8.270 nan 0.000 0.460 936 T N 0.000 114.572 114.554 0.030 0.000 3.816 936 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 936 T CA 0.000 62.118 62.100 0.030 0.000 1.349 936 T CB 0.000 68.889 68.868 0.035 0.000 0.612 936 T HN 0.000 nan 8.240 nan 0.000 0.658