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 2hdk_1_B DATA FIRST_RESID 503 DATA SEQUENCE SSFKAADLQL EMTQKPHKKP GPGEPLVFGK TFTDHMLMVE WNDKGWGQPR DATA SEQUENCE IQPFQNLTLH PASSSLHYSL QLFEGMKAFK GKDQQVRLFR PWLNMDRMLR DATA SEQUENCE SAMRLCLPSF DKLELLECIR RLIEVDKDWV PDAAGTSLYV RPVLIGNEPS DATA SEQUENCE LGVSQPRRAL LFVILCPVGA YFPGGSVTPV SLLADPAFIR AWVGGVGNYK DATA SEQUENCE LGGNYGPTVL VQQEALKRGC EQVLWLYGPD HQLTEVGTMN IFVYWTHEDG DATA SEQUENCE VLELVTPPLN GVILPGVVRQ SLLDMAQTWG EFRVVERTIT MKQLLRALEE DATA SEQUENCE GRVREVFGSG TAAQVAPVHR ILYKDRNLHI PTMENGPELI LRFQKELKEI DATA SEQUENCE QYGIRAHEWM FPV 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 503 S HA 0.000 nan 4.470 nan 0.000 0.327 503 S C 0.000 174.791 174.600 0.319 0.000 1.055 503 S CA 0.000 58.334 58.200 0.223 0.000 1.107 503 S CB 0.000 63.328 63.200 0.213 0.000 0.593 504 S N -0.413 115.449 115.700 0.271 0.000 2.615 504 S HA 0.726 5.165 4.470 -0.051 0.000 0.269 504 S C -1.501 173.119 174.600 0.034 0.000 1.161 504 S CA -0.611 57.641 58.200 0.088 0.000 0.817 504 S CB 0.426 63.503 63.200 -0.205 0.000 1.131 504 S HN 0.955 nan 8.310 nan 0.000 0.467 505 F N 1.314 121.164 119.950 -0.167 0.000 2.368 505 F HA 0.807 5.303 4.527 -0.052 0.000 0.315 505 F C 0.200 175.962 175.800 -0.064 0.000 1.145 505 F CA -0.594 57.359 58.000 -0.078 0.000 1.095 505 F CB 0.505 39.406 39.000 -0.165 0.000 1.286 505 F HN 0.259 nan 8.300 nan 0.000 0.530 506 K N 0.533 121.057 120.400 0.208 0.000 2.427 506 K HA 0.517 4.806 4.320 -0.051 0.000 0.252 506 K C 0.184 176.878 176.600 0.157 0.000 0.931 506 K CA -0.511 55.837 56.287 0.102 0.000 0.793 506 K CB 2.043 34.588 32.500 0.075 0.000 1.211 506 K HN 0.794 nan 8.250 nan 0.000 0.426 507 A N 1.725 124.616 122.820 0.118 0.000 2.121 507 A HA -0.075 4.214 4.320 -0.051 0.000 0.218 507 A C 1.832 179.463 177.584 0.078 0.000 1.154 507 A CA 1.913 54.016 52.037 0.110 0.000 0.679 507 A CB -0.347 18.707 19.000 0.091 0.000 0.795 507 A HN 0.756 nan 8.150 nan 0.000 0.458 508 A N -0.348 122.513 122.820 0.069 0.000 2.066 508 A HA -0.054 4.235 4.320 -0.051 0.000 0.218 508 A C 1.315 178.933 177.584 0.056 0.000 1.157 508 A CA 1.423 53.493 52.037 0.055 0.000 0.670 508 A CB -0.237 18.792 19.000 0.049 0.000 0.804 508 A HN 0.368 nan 8.150 nan 0.000 0.453 509 D N -0.676 119.767 120.400 0.071 0.000 2.328 509 D HA 0.126 4.735 4.640 -0.051 0.000 0.226 509 D C 0.097 176.432 176.300 0.059 0.000 1.066 509 D CA -0.115 53.927 54.000 0.069 0.000 0.861 509 D CB -0.120 40.735 40.800 0.093 0.000 0.912 509 D HN 0.295 nan 8.370 nan 0.000 0.521 510 L N 1.602 122.857 121.223 0.053 0.000 2.513 510 L HA 0.015 4.324 4.340 -0.051 0.000 0.272 510 L C 0.283 177.168 176.870 0.025 0.000 1.187 510 L CA 0.490 55.350 54.840 0.034 0.000 0.895 510 L CB 0.465 42.544 42.059 0.032 0.000 1.147 510 L HN -0.090 nan 8.230 nan 0.000 0.483 511 Q N 5.110 124.921 119.800 0.017 0.000 2.290 511 Q HA 0.506 4.815 4.340 -0.051 0.000 0.259 511 Q C -1.632 174.377 176.000 0.015 0.000 0.941 511 Q CA -0.646 55.167 55.803 0.017 0.000 0.912 511 Q CB 0.949 29.696 28.738 0.015 0.000 1.244 511 Q HN 0.678 nan 8.270 nan 0.000 0.441 512 L N 3.642 124.875 121.223 0.017 0.000 2.313 512 L HA 0.513 4.822 4.340 -0.051 0.000 0.283 512 L C -0.553 176.336 176.870 0.031 0.000 1.013 512 L CA -0.482 54.369 54.840 0.018 0.000 0.816 512 L CB 1.737 43.800 42.059 0.007 0.000 1.236 512 L HN 0.593 nan 8.230 nan 0.000 0.419 513 E N 4.459 124.691 120.200 0.054 0.000 2.325 513 E HA 0.358 4.677 4.350 -0.051 0.000 0.248 513 E C -0.963 175.717 176.600 0.134 0.000 0.912 513 E CA -0.767 55.677 56.400 0.073 0.000 0.782 513 E CB 1.865 31.603 29.700 0.064 0.000 1.264 513 E HN 0.430 nan 8.360 nan 0.000 0.417 514 M N 1.399 121.072 119.600 0.122 0.000 2.248 514 M HA 0.088 4.537 4.480 -0.051 0.000 0.337 514 M C 0.823 177.269 176.300 0.243 0.000 1.121 514 M CA 0.200 55.626 55.300 0.210 0.000 1.155 514 M CB 0.447 33.120 32.600 0.121 0.000 1.514 514 M HN 0.332 nan 8.290 nan 0.000 0.452 515 T N 1.922 116.698 114.554 0.370 0.000 2.932 515 T HA 0.046 4.365 4.350 -0.051 0.000 0.312 515 T C 1.036 175.785 174.700 0.081 0.000 1.071 515 T CA -0.100 62.068 62.100 0.114 0.000 1.128 515 T CB 0.618 69.452 68.868 -0.057 0.000 0.984 515 T HN 0.576 nan 8.240 nan 0.000 0.549 516 Q N 2.382 122.199 119.800 0.029 0.000 2.013 516 Q HA 0.155 4.464 4.340 -0.051 0.000 0.195 516 Q C 0.486 176.485 176.000 -0.001 0.000 0.974 516 Q CA 1.302 57.114 55.803 0.016 0.000 0.826 516 Q CB -0.041 28.697 28.738 -0.000 0.000 0.895 516 Q HN 0.737 nan 8.270 nan 0.000 0.448 517 K N 1.211 121.589 120.400 -0.037 0.000 2.300 517 K HA 0.507 4.796 4.320 -0.051 0.000 0.264 517 K C -2.647 173.874 176.600 -0.132 0.000 1.083 517 K CA -1.733 54.509 56.287 -0.076 0.000 0.958 517 K CB 1.049 33.490 32.500 -0.098 0.000 1.318 517 K HN -0.119 nan 8.250 nan 0.000 0.448 518 P HA 0.120 nan 4.420 nan 0.000 0.275 518 P C -0.868 176.423 177.300 -0.015 0.000 1.228 518 P CA -0.227 62.888 63.100 0.024 0.000 0.786 518 P CB 0.467 32.216 31.700 0.082 0.000 0.927 519 H N -0.274 118.911 119.070 0.192 0.000 2.509 519 H HA 0.294 4.819 4.556 -0.051 0.000 0.359 519 H C 0.437 175.846 175.328 0.136 0.000 1.253 519 H CA -0.380 55.782 56.048 0.191 0.000 1.373 519 H CB 0.628 30.552 29.762 0.270 0.000 1.555 519 H HN 0.245 nan 8.280 nan 0.000 0.586 520 K N 1.928 122.458 120.400 0.217 0.000 2.285 520 K HA 0.096 4.386 4.320 -0.051 0.000 0.286 520 K C -0.662 175.910 176.600 -0.048 0.000 1.072 520 K CA -0.529 55.781 56.287 0.037 0.000 0.913 520 K CB 0.246 32.765 32.500 0.032 0.000 1.067 520 K HN 0.468 nan 8.250 nan 0.000 0.479 521 K N 5.607 125.807 120.400 -0.334 0.000 2.401 521 K HA 0.114 4.404 4.320 -0.051 0.000 0.278 521 K C -2.000 174.480 176.600 -0.199 0.000 1.018 521 K CA -1.341 54.618 56.287 -0.547 0.000 0.981 521 K CB 0.222 32.234 32.500 -0.813 0.000 0.933 521 K HN 0.541 nan 8.250 nan 0.000 0.477 522 P HA 0.065 nan 4.420 nan 0.000 0.275 522 P C -0.191 177.080 177.300 -0.047 0.000 1.228 522 P CA -0.376 62.706 63.100 -0.030 0.000 0.786 522 P CB 0.954 32.663 31.700 0.015 0.000 0.927 523 G N 2.122 110.903 108.800 -0.032 0.000 2.462 523 G HA2 0.534 4.463 3.960 -0.051 0.000 0.319 523 G HA3 0.534 4.463 3.960 -0.051 0.000 0.319 523 G C -2.453 172.446 174.900 -0.003 0.000 1.171 523 G CA -1.394 43.688 45.100 -0.029 0.000 0.920 523 G HN 0.396 nan 8.290 nan 0.000 0.499 524 P HA 0.212 nan 4.420 nan 0.000 0.271 524 P C 0.897 178.211 177.300 0.024 0.000 1.244 524 P CA 1.079 64.191 63.100 0.020 0.000 0.793 524 P CB 0.940 32.646 31.700 0.011 0.000 0.984 525 G N -0.530 108.295 108.800 0.041 0.000 2.199 525 G HA2 -0.248 3.681 3.960 -0.051 0.000 0.254 525 G HA3 -0.248 3.681 3.960 -0.051 0.000 0.254 525 G C 0.090 175.016 174.900 0.043 0.000 0.982 525 G CA 0.411 45.535 45.100 0.039 0.000 0.632 525 G HN 0.766 nan 8.290 nan 0.000 0.529 526 E N 1.869 122.097 120.200 0.046 0.000 2.133 526 E HA 0.515 4.834 4.350 -0.051 0.000 0.274 526 E C -2.215 174.426 176.600 0.069 0.000 0.930 526 E CA -2.228 54.194 56.400 0.037 0.000 0.770 526 E CB 1.477 31.188 29.700 0.019 0.000 1.104 526 E HN 0.173 nan 8.360 nan 0.000 0.403 527 P HA 0.057 nan 4.420 nan 0.000 0.269 527 P C -0.470 176.815 177.300 -0.025 0.000 1.252 527 P CA 0.001 63.126 63.100 0.041 0.000 0.780 527 P CB 0.421 32.061 31.700 -0.100 0.000 0.829 528 L N 4.703 126.012 121.223 0.143 0.000 2.454 528 L HA 0.103 4.412 4.340 -0.051 0.000 0.284 528 L C 0.380 177.247 176.870 -0.006 0.000 1.139 528 L CA -0.593 54.303 54.840 0.094 0.000 0.911 528 L CB 0.433 42.597 42.059 0.174 0.000 1.262 528 L HN 0.173 nan 8.230 nan 0.000 0.453 529 V N 4.234 124.080 119.914 -0.114 0.000 2.572 529 V HA -0.031 4.058 4.120 -0.051 0.000 0.291 529 V C 0.384 176.428 176.094 -0.082 0.000 1.039 529 V CA -0.432 61.798 62.300 -0.117 0.000 1.055 529 V CB 0.622 32.374 31.823 -0.118 0.000 0.969 529 V HN 0.379 nan 8.190 nan 0.000 0.482 530 F N 4.495 124.366 119.950 -0.132 0.000 2.612 530 F HA 0.366 4.862 4.527 -0.052 0.000 0.389 530 F C 1.382 177.069 175.800 -0.189 0.000 1.055 530 F CA 1.054 58.956 58.000 -0.165 0.000 1.232 530 F CB 0.150 39.044 39.000 -0.176 0.000 1.044 530 F HN 0.884 nan 8.300 nan 0.000 0.560 531 G N 5.231 113.372 108.800 -1.097 0.000 2.390 531 G HA2 -0.327 3.603 3.960 -0.051 0.000 0.299 531 G HA3 -0.327 3.603 3.960 -0.051 0.000 0.299 531 G C 0.867 175.514 174.900 -0.422 0.000 1.002 531 G CA 0.607 45.245 45.100 -0.769 0.000 0.979 531 G HN 0.686 nan 8.290 nan 0.000 0.513 532 K N -1.242 118.841 120.400 -0.528 0.000 2.474 532 K HA 0.103 4.392 4.320 -0.051 0.000 0.204 532 K C 0.632 176.905 176.600 -0.544 0.000 1.220 532 K CA 0.555 56.630 56.287 -0.353 0.000 0.966 532 K CB 0.852 33.246 32.500 -0.177 0.000 1.049 532 K HN 0.318 nan 8.250 nan 0.000 0.554 533 T N 1.817 115.887 114.554 -0.806 0.000 2.779 533 T HA 0.529 4.849 4.350 -0.051 0.000 0.280 533 T C -0.683 173.369 174.700 -1.080 0.000 0.987 533 T CA -0.378 61.330 62.100 -0.653 0.000 0.966 533 T CB 0.553 69.234 68.868 -0.311 0.000 0.933 533 T HN -0.191 nan 8.240 nan 0.000 0.442 534 F N 1.457 121.099 119.950 -0.513 0.000 2.507 534 F HA 0.549 5.045 4.527 -0.052 0.000 0.327 534 F C 1.426 176.538 175.800 -1.147 0.000 1.068 534 F CA -1.053 56.472 58.000 -0.792 0.000 0.965 534 F CB 1.256 39.587 39.000 -1.114 0.000 1.192 534 F HN 0.547 nan 8.300 nan 0.000 0.476 535 T N -2.808 111.112 114.554 -1.056 0.000 2.753 535 T HA 0.122 4.441 4.350 -0.051 0.000 0.309 535 T C 0.611 174.679 174.700 -1.053 0.000 1.043 535 T CA -0.376 60.710 62.100 -1.690 0.000 0.964 535 T CB 0.560 68.610 68.868 -1.363 0.000 1.206 535 T HN 0.499 nan 8.240 nan 0.000 0.528 536 D N -0.150 119.830 120.400 -0.700 0.000 2.183 536 D HA 0.088 4.697 4.640 -0.051 0.000 0.205 536 D C 0.430 176.565 176.300 -0.275 0.000 0.962 536 D CA 1.183 55.077 54.000 -0.176 0.000 0.849 536 D CB -0.101 40.766 40.800 0.111 0.000 0.978 536 D HN 0.628 nan 8.370 nan 0.000 0.488 537 H N -1.112 117.975 119.070 0.028 0.000 2.737 537 H HA 0.573 5.098 4.556 -0.051 0.000 0.358 537 H C 0.192 175.594 175.328 0.124 0.000 1.187 537 H CA -0.809 55.297 56.048 0.097 0.000 1.221 537 H CB 1.636 31.438 29.762 0.066 0.000 1.799 537 H HN -0.161 nan 8.280 nan 0.000 0.568 538 M N 0.627 120.353 119.600 0.211 0.000 2.531 538 M HA 0.482 4.932 4.480 -0.051 0.000 0.286 538 M C -1.868 174.479 176.300 0.077 0.000 1.232 538 M CA -1.285 54.094 55.300 0.133 0.000 0.877 538 M CB 2.453 35.081 32.600 0.047 0.000 1.726 538 M HN 0.399 nan 8.290 nan 0.000 0.463 539 L N 2.667 123.921 121.223 0.051 0.000 2.325 539 L HA 0.813 5.122 4.340 -0.051 0.000 0.279 539 L C -1.279 175.590 176.870 -0.001 0.000 1.054 539 L CA -0.063 54.777 54.840 0.000 0.000 0.804 539 L CB 1.731 43.768 42.059 -0.037 0.000 1.200 539 L HN 0.962 nan 8.230 nan 0.000 0.436 540 M N 5.291 124.863 119.600 -0.047 0.000 2.277 540 M HA 0.686 5.135 4.480 -0.051 0.000 0.282 540 M C -1.977 174.266 176.300 -0.094 0.000 1.074 540 M CA -0.264 55.016 55.300 -0.033 0.000 0.954 540 M CB 1.904 34.483 32.600 -0.035 0.000 1.672 540 M HN 0.262 nan 8.290 nan 0.000 0.471 541 V N 2.933 122.799 119.914 -0.080 0.000 2.668 541 V HA 0.572 4.661 4.120 -0.051 0.000 0.304 541 V C -0.778 175.444 176.094 0.213 0.000 1.071 541 V CA -0.809 61.436 62.300 -0.092 0.000 0.894 541 V CB 1.813 33.268 31.823 -0.615 0.000 1.008 541 V HN 0.833 nan 8.190 nan 0.000 0.425 542 E N 2.355 122.701 120.200 0.243 0.000 2.214 542 E HA 0.539 4.858 4.350 -0.051 0.000 0.274 542 E C -1.590 175.187 176.600 0.295 0.000 0.977 542 E CA -0.563 55.981 56.400 0.240 0.000 0.827 542 E CB 2.690 32.455 29.700 0.109 0.000 1.130 542 E HN 0.692 nan 8.360 nan 0.000 0.394 543 W N 2.909 124.125 121.300 -0.139 0.000 2.936 543 W HA 0.325 4.954 4.660 -0.051 0.000 0.338 543 W C -1.216 175.149 176.519 -0.258 0.000 1.121 543 W CA -0.287 56.802 57.345 -0.426 0.000 1.209 543 W CB 1.189 29.993 29.460 -1.092 0.000 1.420 543 W HN 0.644 nan 8.180 nan 0.000 0.516 544 N N 0.768 118.852 118.700 -1.026 0.000 2.972 544 N HA 0.290 4.999 4.740 -0.051 0.000 0.262 544 N C -0.002 174.509 175.510 -1.666 0.000 1.478 544 N CA -0.352 52.093 53.050 -1.009 0.000 0.841 544 N CB 0.782 38.985 38.487 -0.474 0.000 1.512 544 N HN 0.320 nan 8.380 nan 0.000 0.548 545 D N -0.834 118.952 120.400 -1.022 0.000 2.350 545 D HA -0.188 4.421 4.640 -0.051 0.000 0.216 545 D C 0.893 176.914 176.300 -0.466 0.000 0.968 545 D CA 1.135 54.681 54.000 -0.757 0.000 0.894 545 D CB -0.256 40.340 40.800 -0.340 0.000 0.909 545 D HN 0.786 nan 8.370 nan 0.000 0.520 546 K N -0.202 119.951 120.400 -0.412 0.000 2.459 546 K HA 0.313 4.602 4.320 -0.051 0.000 0.193 546 K C 1.038 177.505 176.600 -0.221 0.000 1.030 546 K CA 0.431 56.578 56.287 -0.234 0.000 1.026 546 K CB 0.357 32.763 32.500 -0.157 0.000 0.809 546 K HN 0.207 nan 8.250 nan 0.000 0.504 547 G N -0.336 108.192 108.800 -0.454 0.000 2.331 547 G HA2 -0.120 3.810 3.960 -0.051 0.000 0.479 547 G HA3 -0.120 3.810 3.960 -0.051 0.000 0.479 547 G C -1.640 173.101 174.900 -0.264 0.000 1.262 547 G CA -0.796 44.123 45.100 -0.302 0.000 1.029 547 G HN 0.210 nan 8.290 nan 0.000 0.487 548 W N 0.966 122.412 121.300 0.243 0.000 2.261 548 W HA 0.536 5.165 4.660 -0.052 0.000 0.323 548 W C 1.141 177.762 176.519 0.170 0.000 1.243 548 W CA 0.715 58.264 57.345 0.339 0.000 1.210 548 W CB 1.233 31.009 29.460 0.527 0.000 1.149 548 W HN 0.890 nan 8.180 nan 0.000 0.562 549 G N 0.784 109.833 108.800 0.415 0.000 2.509 549 G HA2 0.218 4.147 3.960 -0.051 0.000 0.269 549 G HA3 0.218 4.147 3.960 -0.051 0.000 0.269 549 G C -1.137 173.894 174.900 0.218 0.000 1.416 549 G CA -0.735 44.499 45.100 0.224 0.000 1.052 549 G HN 0.469 nan 8.290 nan 0.000 0.542 550 Q N 0.685 120.555 119.800 0.116 0.000 2.274 550 Q HA 0.330 4.639 4.340 -0.051 0.000 0.256 550 Q C -2.226 173.771 176.000 -0.004 0.000 0.927 550 Q CA -1.818 54.031 55.803 0.075 0.000 0.939 550 Q CB 1.541 30.314 28.738 0.058 0.000 1.201 550 Q HN 0.239 nan 8.270 nan 0.000 0.426 551 P HA 0.078 nan 4.420 nan 0.000 0.271 551 P C -1.420 175.833 177.300 -0.079 0.000 1.218 551 P CA 0.059 63.047 63.100 -0.185 0.000 0.780 551 P CB 0.622 32.168 31.700 -0.256 0.000 0.901 552 R N 1.768 122.221 120.500 -0.079 0.000 2.651 552 R HA 0.684 4.993 4.340 -0.051 0.000 0.278 552 R C -1.086 175.204 176.300 -0.017 0.000 1.010 552 R CA -1.002 55.079 56.100 -0.031 0.000 0.896 552 R CB 1.175 31.466 30.300 -0.014 0.000 1.211 552 R HN 0.268 nan 8.270 nan 0.000 0.456 553 I N 3.369 123.946 120.570 0.011 0.000 2.336 553 I HA 0.252 4.392 4.170 -0.051 0.000 0.292 553 I C -0.188 175.981 176.117 0.087 0.000 0.991 553 I CA -0.524 60.803 61.300 0.045 0.000 1.227 553 I CB 1.738 39.750 38.000 0.021 0.000 1.366 553 I HN 0.731 nan 8.210 nan 0.000 0.466 554 Q N 6.370 126.243 119.800 0.122 0.000 2.553 554 Q HA 0.650 4.959 4.340 -0.051 0.000 0.293 554 Q C -2.955 173.129 176.000 0.139 0.000 1.038 554 Q CA -2.240 53.634 55.803 0.118 0.000 0.777 554 Q CB 1.785 30.543 28.738 0.033 0.000 1.487 554 Q HN 0.167 nan 8.270 nan 0.000 0.426 555 P HA 0.052 nan 4.420 nan 0.000 0.272 555 P C -1.128 176.185 177.300 0.022 0.000 1.230 555 P CA -0.234 62.838 63.100 -0.047 0.000 0.788 555 P CB 0.260 31.937 31.700 -0.038 0.000 0.949 556 F N 2.772 122.655 119.950 -0.113 0.000 2.541 556 F HA 0.094 4.590 4.527 -0.051 0.000 0.378 556 F C 0.757 176.515 175.800 -0.070 0.000 1.068 556 F CA 0.916 58.861 58.000 -0.091 0.000 1.199 556 F CB 0.061 39.002 39.000 -0.099 0.000 1.091 556 F HN 0.257 nan 8.300 nan 0.000 0.555 557 Q N 4.022 123.589 119.800 -0.388 0.000 2.626 557 Q HA 0.445 4.754 4.340 -0.051 0.000 0.300 557 Q C -1.404 174.338 176.000 -0.430 0.000 0.988 557 Q CA -1.405 54.235 55.803 -0.271 0.000 0.761 557 Q CB 1.131 29.774 28.738 -0.158 0.000 1.494 557 Q HN 0.429 nan 8.270 nan 0.000 0.439 558 N N 0.442 118.976 118.700 -0.277 0.000 2.503 558 N HA 0.347 5.056 4.740 -0.051 0.000 0.267 558 N C -0.532 174.802 175.510 -0.294 0.000 1.214 558 N CA -0.098 52.778 53.050 -0.290 0.000 0.959 558 N CB 0.579 38.958 38.487 -0.180 0.000 1.142 558 N HN 0.434 nan 8.380 nan 0.000 0.455 559 L N 0.750 121.780 121.223 -0.322 0.000 2.350 559 L HA 0.310 4.619 4.340 -0.051 0.000 0.275 559 L C 0.454 177.215 176.870 -0.183 0.000 1.099 559 L CA -0.316 54.349 54.840 -0.292 0.000 0.808 559 L CB 0.853 42.686 42.059 -0.376 0.000 1.149 559 L HN 0.321 nan 8.230 nan 0.000 0.442 560 T N 4.458 118.929 114.554 -0.139 0.000 2.801 560 T HA 0.562 4.882 4.350 -0.051 0.000 0.306 560 T C -0.199 174.465 174.700 -0.059 0.000 1.020 560 T CA -0.358 61.688 62.100 -0.090 0.000 0.948 560 T CB 0.355 69.179 68.868 -0.073 0.000 0.962 560 T HN 0.267 nan 8.240 nan 0.000 0.465 561 L N 2.736 123.933 121.223 -0.043 0.000 2.346 561 L HA 0.458 4.767 4.340 -0.051 0.000 0.274 561 L C 0.454 177.348 176.870 0.039 0.000 1.007 561 L CA -1.272 53.572 54.840 0.006 0.000 0.818 561 L CB 1.592 43.654 42.059 0.004 0.000 1.284 561 L HN 0.591 nan 8.230 nan 0.000 0.424 562 H N 4.053 123.113 119.070 -0.015 0.000 2.928 562 H HA 0.065 4.590 4.556 -0.052 0.000 0.338 562 H C -1.895 173.440 175.328 0.012 0.000 1.047 562 H CA -1.033 55.011 56.048 -0.007 0.000 1.435 562 H CB 1.746 31.503 29.762 -0.009 0.000 1.428 562 H HN 0.334 nan 8.280 nan 0.000 0.590 563 P HA -0.077 nan 4.420 nan 0.000 0.223 563 P C 0.445 177.925 177.300 0.299 0.000 1.144 563 P CA 1.546 64.700 63.100 0.091 0.000 0.783 563 P CB 0.237 31.924 31.700 -0.023 0.000 0.771 564 A N -1.372 121.692 122.820 0.407 0.000 2.387 564 A HA 0.164 4.453 4.320 -0.051 0.000 0.234 564 A C 1.020 178.583 177.584 -0.035 0.000 1.253 564 A CA -0.049 52.037 52.037 0.081 0.000 0.894 564 A CB -0.707 18.306 19.000 0.021 0.000 0.963 564 A HN 0.124 nan 8.150 nan 0.000 0.508 565 S N 1.044 116.823 115.700 0.132 0.000 2.626 565 S HA 0.061 4.500 4.470 -0.051 0.000 0.303 565 S C 1.631 176.286 174.600 0.092 0.000 1.256 565 S CA 0.423 58.672 58.200 0.082 0.000 1.069 565 S CB 0.274 63.536 63.200 0.104 0.000 0.807 565 S HN 0.815 nan 8.310 nan 0.000 0.500 566 S N 3.721 119.448 115.700 0.045 0.000 2.469 566 S HA -0.138 4.301 4.470 -0.051 0.000 0.238 566 S C 1.971 176.622 174.600 0.084 0.000 0.998 566 S CA 1.090 59.328 58.200 0.063 0.000 0.957 566 S CB -0.761 62.524 63.200 0.142 0.000 0.764 566 S HN 0.962 nan 8.310 nan 0.000 0.514 567 S N 2.146 117.899 115.700 0.088 0.000 2.423 567 S HA 0.097 4.536 4.470 -0.051 0.000 0.231 567 S C 1.687 176.319 174.600 0.052 0.000 1.014 567 S CA 0.837 59.088 58.200 0.085 0.000 0.965 567 S CB -0.707 62.549 63.200 0.093 0.000 0.785 567 S HN 0.569 nan 8.310 nan 0.000 0.495 568 L N -0.238 121.007 121.223 0.037 0.000 2.477 568 L HA 0.242 4.551 4.340 -0.051 0.000 0.220 568 L C 2.508 179.236 176.870 -0.237 0.000 1.106 568 L CA 0.553 55.353 54.840 -0.068 0.000 0.851 568 L CB -0.317 41.695 42.059 -0.078 0.000 0.994 568 L HN 0.409 nan 8.230 nan 0.000 0.462 569 H N -1.813 117.085 119.070 -0.286 0.000 2.481 569 H HA 0.110 4.633 4.556 -0.054 0.000 0.291 569 H C 0.758 175.783 175.328 -0.506 0.000 1.009 569 H CA 0.767 56.493 56.048 -0.537 0.000 1.282 569 H CB 0.715 29.867 29.762 -1.018 0.000 1.457 569 H HN 0.194 nan 8.280 nan 0.000 0.525 570 Y N 0.508 120.906 120.300 0.163 0.000 2.636 570 Y HA 0.251 4.770 4.550 -0.051 0.000 0.260 570 Y C 1.003 176.945 175.900 0.070 0.000 1.177 570 Y CA -0.677 57.479 58.100 0.094 0.000 1.209 570 Y CB 0.508 39.012 38.460 0.073 0.000 1.166 570 Y HN -0.032 nan 8.280 nan 0.000 0.531 571 S N 0.780 116.564 115.700 0.140 0.000 3.614 571 S HA -0.204 4.235 4.470 -0.051 0.000 0.360 571 S C -0.083 174.589 174.600 0.120 0.000 1.023 571 S CA 0.054 58.325 58.200 0.118 0.000 1.114 571 S CB -1.509 61.759 63.200 0.114 0.000 0.907 571 S HN 0.461 nan 8.310 nan 0.000 0.470 572 L N 2.446 123.742 121.223 0.121 0.000 2.395 572 L HA 0.318 4.628 4.340 -0.051 0.000 0.268 572 L C 0.557 177.485 176.870 0.096 0.000 1.223 572 L CA 0.154 55.053 54.840 0.099 0.000 1.093 572 L CB -0.194 41.926 42.059 0.102 0.000 1.349 572 L HN 0.546 nan 8.230 nan 0.000 0.427 573 Q N 3.844 123.705 119.800 0.102 0.000 2.353 573 Q HA 0.722 5.031 4.340 -0.051 0.000 0.275 573 Q C -1.628 174.456 176.000 0.140 0.000 1.029 573 Q CA -1.041 54.833 55.803 0.119 0.000 0.848 573 Q CB 2.700 31.518 28.738 0.135 0.000 1.390 573 Q HN 0.279 nan 8.270 nan 0.000 0.401 574 L N -0.390 120.912 121.223 0.132 0.000 2.409 574 L HA 0.869 5.178 4.340 -0.051 0.000 0.255 574 L C -1.469 175.499 176.870 0.164 0.000 1.027 574 L CA -0.971 53.944 54.840 0.125 0.000 0.834 574 L CB 1.645 43.724 42.059 0.034 0.000 1.426 574 L HN 0.902 nan 8.230 nan 0.000 0.411 575 F N -1.214 118.721 119.950 -0.025 0.000 2.685 575 F HA 0.940 5.434 4.527 -0.054 0.000 0.315 575 F C -0.755 175.012 175.800 -0.055 0.000 1.126 575 F CA -0.570 57.383 58.000 -0.079 0.000 0.950 575 F CB 1.491 40.436 39.000 -0.092 0.000 1.360 575 F HN 0.557 nan 8.300 nan 0.000 0.469 576 E N -0.249 119.976 120.200 0.041 0.000 2.445 576 E HA 0.738 5.057 4.350 -0.051 0.000 0.273 576 E C -1.331 175.309 176.600 0.067 0.000 0.961 576 E CA -1.000 55.367 56.400 -0.055 0.000 0.807 576 E CB 2.113 31.759 29.700 -0.090 0.000 1.362 576 E HN 1.095 nan 8.360 nan 0.000 0.453 577 G N 1.068 109.856 108.800 -0.020 0.000 2.552 577 G HA2 0.561 4.490 3.960 -0.051 0.000 0.288 577 G HA3 0.561 4.490 3.960 -0.051 0.000 0.288 577 G C -0.667 174.150 174.900 -0.139 0.000 1.358 577 G CA -0.518 44.502 45.100 -0.135 0.000 1.305 577 G HN 0.306 nan 8.290 nan 0.000 0.602 578 M N 0.367 119.773 119.600 -0.324 0.000 2.683 578 M HA 0.770 5.219 4.480 -0.051 0.000 0.274 578 M C -1.657 174.523 176.300 -0.200 0.000 1.272 578 M CA -1.113 54.099 55.300 -0.147 0.000 0.833 578 M CB 2.449 34.978 32.600 -0.119 0.000 1.708 578 M HN 0.219 nan 8.290 nan 0.000 0.463 579 K N 0.621 120.966 120.400 -0.091 0.000 2.318 579 K HA 0.864 5.153 4.320 -0.051 0.000 0.249 579 K C -1.420 175.017 176.600 -0.272 0.000 0.942 579 K CA -0.756 55.379 56.287 -0.254 0.000 0.808 579 K CB 2.661 34.891 32.500 -0.450 0.000 1.189 579 K HN 0.815 nan 8.250 nan 0.000 0.428 580 A N 2.622 125.221 122.820 -0.368 0.000 2.330 580 A HA 0.763 5.052 4.320 -0.051 0.000 0.327 580 A C -1.319 176.047 177.584 -0.364 0.000 1.155 580 A CA -0.552 51.375 52.037 -0.183 0.000 0.803 580 A CB 0.268 19.228 19.000 -0.067 0.000 1.208 580 A HN 0.554 nan 8.150 nan 0.000 0.477 581 F N 0.869 120.811 119.950 -0.013 0.000 2.532 581 F HA 0.506 5.002 4.527 -0.051 0.000 0.321 581 F C 0.496 176.319 175.800 0.037 0.000 1.089 581 F CA -0.569 57.392 58.000 -0.065 0.000 0.926 581 F CB 2.284 41.063 39.000 -0.369 0.000 1.168 581 F HN 0.479 nan 8.300 nan 0.000 0.459 582 K N 1.690 122.287 120.400 0.328 0.000 2.263 582 K HA 0.524 4.813 4.320 -0.051 0.000 0.272 582 K C 0.229 177.049 176.600 0.366 0.000 1.033 582 K CA -0.315 56.135 56.287 0.272 0.000 0.884 582 K CB 0.929 33.555 32.500 0.209 0.000 1.107 582 K HN 0.900 nan 8.250 nan 0.000 0.460 583 G N 2.462 111.427 108.800 0.274 0.000 2.621 583 G HA2 0.016 3.945 3.960 -0.051 0.000 0.271 583 G HA3 0.016 3.945 3.960 -0.051 0.000 0.271 583 G C 0.340 175.342 174.900 0.171 0.000 1.236 583 G CA -0.345 44.914 45.100 0.266 0.000 0.958 583 G HN 0.576 nan 8.290 nan 0.000 0.512 584 K N -0.041 120.433 120.400 0.123 0.000 2.217 584 K HA 0.000 4.289 4.320 -0.051 0.000 0.202 584 K C 1.710 178.345 176.600 0.058 0.000 1.051 584 K CA 1.218 57.544 56.287 0.064 0.000 0.952 584 K CB 0.130 32.653 32.500 0.037 0.000 0.736 584 K HN 0.574 nan 8.250 nan 0.000 0.453 585 D N 0.348 120.789 120.400 0.069 0.000 2.323 585 D HA -0.074 4.535 4.640 -0.051 0.000 0.239 585 D C -0.149 176.186 176.300 0.058 0.000 1.129 585 D CA 0.083 54.117 54.000 0.056 0.000 0.865 585 D CB -0.006 40.828 40.800 0.055 0.000 0.913 585 D HN 0.023 nan 8.370 nan 0.000 0.517 586 Q N -1.377 118.465 119.800 0.070 0.000 2.393 586 Q HA -0.300 4.009 4.340 -0.051 0.000 0.235 586 Q C -0.091 175.954 176.000 0.075 0.000 0.823 586 Q CA 1.060 56.905 55.803 0.070 0.000 1.284 586 Q CB -2.067 26.700 28.738 0.049 0.000 1.669 586 Q HN 0.626 nan 8.270 nan 0.000 0.597 587 Q N 0.287 120.136 119.800 0.081 0.000 2.261 587 Q HA 0.427 4.736 4.340 -0.051 0.000 0.252 587 Q C -0.669 175.390 176.000 0.098 0.000 0.915 587 Q CA -0.248 55.600 55.803 0.074 0.000 0.915 587 Q CB 1.272 30.047 28.738 0.062 0.000 1.204 587 Q HN 0.084 nan 8.270 nan 0.000 0.421 588 V N 5.176 125.141 119.914 0.085 0.000 2.383 588 V HA 0.480 4.570 4.120 -0.051 0.000 0.275 588 V C -0.233 175.921 176.094 0.100 0.000 1.036 588 V CA -0.376 61.986 62.300 0.103 0.000 0.889 588 V CB 1.137 33.012 31.823 0.087 0.000 0.985 588 V HN 0.769 nan 8.190 nan 0.000 0.459 589 R N 4.386 124.974 120.500 0.147 0.000 2.750 589 R HA 0.727 5.037 4.340 -0.051 0.000 0.281 589 R C -1.356 175.084 176.300 0.234 0.000 0.972 589 R CA -0.821 55.380 56.100 0.168 0.000 0.912 589 R CB 2.274 32.676 30.300 0.171 0.000 1.187 589 R HN 0.531 nan 8.270 nan 0.000 0.464 590 L N 2.122 123.483 121.223 0.230 0.000 2.322 590 L HA 0.447 4.756 4.340 -0.051 0.000 0.279 590 L C -0.650 176.340 176.870 0.200 0.000 1.036 590 L CA -0.739 54.216 54.840 0.191 0.000 0.807 590 L CB 1.040 43.147 42.059 0.081 0.000 1.226 590 L HN 0.478 nan 8.230 nan 0.000 0.433 591 F N 3.550 123.560 119.950 0.099 0.000 2.421 591 F HA 0.309 4.804 4.527 -0.052 0.000 0.358 591 F C 0.793 176.542 175.800 -0.086 0.000 1.115 591 F CA -0.581 57.464 58.000 0.075 0.000 1.160 591 F CB 0.121 39.228 39.000 0.179 0.000 1.123 591 F HN 0.437 nan 8.300 nan 0.000 0.508 592 R N 4.912 124.975 120.500 -0.729 0.000 3.118 592 R HA -0.180 4.129 4.340 -0.051 0.000 0.238 592 R C -1.965 174.024 176.300 -0.518 0.000 0.884 592 R CA 0.551 56.293 56.100 -0.596 0.000 0.601 592 R CB -1.367 28.432 30.300 -0.835 0.000 1.009 592 R HN 0.547 nan 8.270 nan 0.000 0.478 593 P HA -0.187 nan 4.420 nan 0.000 0.225 593 P C 1.023 177.966 177.300 -0.595 0.000 1.148 593 P CA 1.017 63.709 63.100 -0.680 0.000 0.779 593 P CB -0.098 31.131 31.700 -0.785 0.000 0.780 594 W N 0.268 121.441 121.300 -0.211 0.000 2.363 594 W HA -0.037 4.592 4.660 -0.052 0.000 0.296 594 W C 2.240 178.681 176.519 -0.130 0.000 1.212 594 W CA 0.443 57.688 57.345 -0.167 0.000 1.260 594 W CB -1.295 28.082 29.460 -0.139 0.000 1.131 594 W HN -0.039 nan 8.180 nan 0.000 0.530 595 L N 0.469 121.736 121.223 0.074 0.000 2.083 595 L HA -0.209 4.100 4.340 -0.051 0.000 0.209 595 L C 2.177 179.027 176.870 -0.033 0.000 1.083 595 L CA 1.214 56.056 54.840 0.003 0.000 0.752 595 L CB -1.012 41.019 42.059 -0.047 0.000 0.899 595 L HN 0.049 nan 8.230 nan 0.000 0.433 596 N N -0.147 118.510 118.700 -0.072 0.000 2.188 596 N HA -0.121 4.588 4.740 -0.051 0.000 0.184 596 N C 1.888 177.375 175.510 -0.038 0.000 1.018 596 N CA 1.168 54.176 53.050 -0.071 0.000 0.858 596 N CB -0.031 38.391 38.487 -0.108 0.000 0.989 596 N HN 0.282 nan 8.380 nan 0.000 0.426 597 M N 1.291 120.867 119.600 -0.039 0.000 2.159 597 M HA -0.090 4.359 4.480 -0.051 0.000 0.263 597 M C 1.263 177.591 176.300 0.046 0.000 1.063 597 M CA 1.192 56.512 55.300 0.033 0.000 1.110 597 M CB -0.923 31.682 32.600 0.008 0.000 1.374 597 M HN 0.061 nan 8.290 nan 0.000 0.411 598 D N -0.414 119.994 120.400 0.014 0.000 2.117 598 D HA -0.137 4.473 4.640 -0.051 0.000 0.198 598 D C 2.140 178.438 176.300 -0.004 0.000 0.982 598 D CA 0.980 54.975 54.000 -0.007 0.000 0.828 598 D CB -0.210 40.587 40.800 -0.006 0.000 0.967 598 D HN 0.353 nan 8.370 nan 0.000 0.464 599 R N 0.214 120.714 120.500 0.001 0.000 2.092 599 R HA -0.033 4.277 4.340 -0.051 0.000 0.231 599 R C 2.357 178.680 176.300 0.038 0.000 1.119 599 R CA 0.757 56.860 56.100 0.006 0.000 0.970 599 R CB -0.145 30.140 30.300 -0.025 0.000 0.864 599 R HN 0.095 nan 8.270 nan 0.000 0.440 600 M N 0.105 119.739 119.600 0.057 0.000 2.086 600 M HA -0.182 4.267 4.480 -0.051 0.000 0.261 600 M C 1.929 178.324 176.300 0.158 0.000 1.067 600 M CA 1.427 56.803 55.300 0.127 0.000 1.116 600 M CB -0.076 32.650 32.600 0.210 0.000 1.348 600 M HN 0.250 nan 8.290 nan 0.000 0.407 601 L N 0.334 121.588 121.223 0.052 0.000 2.042 601 L HA -0.203 4.106 4.340 -0.051 0.000 0.210 601 L C 2.400 179.212 176.870 -0.096 0.000 1.076 601 L CA 1.928 56.649 54.840 -0.199 0.000 0.749 601 L CB -0.685 41.162 42.059 -0.353 0.000 0.893 601 L HN 0.250 nan 8.230 nan 0.000 0.432 602 R N -1.387 119.103 120.500 -0.015 0.000 2.081 602 R HA -0.114 4.195 4.340 -0.051 0.000 0.235 602 R C 2.367 178.693 176.300 0.043 0.000 1.131 602 R CA 1.555 57.690 56.100 0.058 0.000 0.960 602 R CB -0.233 30.152 30.300 0.141 0.000 0.856 602 R HN 0.360 nan 8.270 nan 0.000 0.436 603 S N -0.136 115.605 115.700 0.068 0.000 2.383 603 S HA -0.103 4.336 4.470 -0.051 0.000 0.227 603 S C 1.871 176.411 174.600 -0.101 0.000 1.026 603 S CA 1.065 59.249 58.200 -0.026 0.000 0.981 603 S CB -0.121 63.102 63.200 0.039 0.000 0.818 603 S HN 0.537 nan 8.310 nan 0.000 0.472 604 A N 1.476 124.281 122.820 -0.025 0.000 1.898 604 A HA -0.026 4.264 4.320 -0.051 0.000 0.216 604 A C 2.123 179.653 177.584 -0.090 0.000 1.181 604 A CA 1.304 53.332 52.037 -0.015 0.000 0.620 604 A CB -0.547 18.503 19.000 0.084 0.000 0.819 604 A HN 0.467 nan 8.150 nan 0.000 0.442 605 M N -1.575 117.956 119.600 -0.116 0.000 2.175 605 M HA -0.099 4.350 4.480 -0.051 0.000 0.264 605 M C 2.283 178.485 176.300 -0.163 0.000 1.063 605 M CA 1.587 56.810 55.300 -0.127 0.000 1.119 605 M CB -0.234 32.302 32.600 -0.108 0.000 1.377 605 M HN 0.321 nan 8.290 nan 0.000 0.415 606 R N 1.073 121.414 120.500 -0.265 0.000 2.148 606 R HA 0.015 4.324 4.340 -0.051 0.000 0.227 606 R C 1.303 177.461 176.300 -0.238 0.000 1.103 606 R CA 1.269 57.150 56.100 -0.365 0.000 0.983 606 R CB -0.427 29.349 30.300 -0.873 0.000 0.874 606 R HN 0.384 nan 8.270 nan 0.000 0.451 607 L N -1.078 120.039 121.223 -0.177 0.000 2.667 607 L HA 0.139 4.449 4.340 -0.051 0.000 0.232 607 L C 0.027 176.849 176.870 -0.079 0.000 1.138 607 L CA -0.249 54.529 54.840 -0.104 0.000 0.921 607 L CB 0.214 42.234 42.059 -0.066 0.000 1.180 607 L HN 0.173 nan 8.230 nan 0.000 0.487 608 C N 0.717 119.959 119.300 -0.097 0.000 4.454 608 C HA -0.179 4.250 4.460 -0.051 0.000 0.298 608 C C 0.817 175.734 174.990 -0.122 0.000 1.384 608 C CA -0.134 58.828 59.018 -0.093 0.000 2.002 608 C CB -3.230 24.473 27.740 -0.062 0.000 1.249 608 C HN 0.351 nan 8.230 nan 0.000 0.783 609 L N 1.903 123.046 121.223 -0.134 0.000 2.399 609 L HA 0.538 4.847 4.340 -0.051 0.000 0.265 609 L C -1.294 175.399 176.870 -0.295 0.000 1.089 609 L CA -1.604 53.124 54.840 -0.185 0.000 0.802 609 L CB 0.729 42.747 42.059 -0.068 0.000 1.180 609 L HN 0.042 nan 8.230 nan 0.000 0.454 610 P HA 0.060 nan 4.420 nan 0.000 0.271 610 P C -0.605 176.659 177.300 -0.059 0.000 1.216 610 P CA -0.200 62.503 63.100 -0.662 0.000 0.776 610 P CB 1.003 31.593 31.700 -1.851 0.000 0.881 611 S N 1.859 117.535 115.700 -0.040 0.000 2.589 611 S HA 0.503 4.942 4.470 -0.051 0.000 0.265 611 S C 0.172 174.932 174.600 0.267 0.000 1.342 611 S CA -0.003 58.175 58.200 -0.036 0.000 1.005 611 S CB -0.300 62.845 63.200 -0.091 0.000 0.909 611 S HN 0.520 nan 8.310 nan 0.000 0.555 612 F N -1.131 118.845 119.950 0.042 0.000 2.685 612 F HA 0.549 5.044 4.527 -0.053 0.000 0.315 612 F C -0.919 174.714 175.800 -0.277 0.000 1.126 612 F CA -1.373 56.495 58.000 -0.221 0.000 0.950 612 F CB 0.767 39.519 39.000 -0.413 0.000 1.360 612 F HN 0.357 nan 8.300 nan 0.000 0.469 613 D N 1.380 121.645 120.400 -0.225 0.000 2.249 613 D HA 0.211 4.820 4.640 -0.051 0.000 0.246 613 D C 0.421 176.692 176.300 -0.047 0.000 1.114 613 D CA -0.160 53.732 54.000 -0.180 0.000 0.854 613 D CB 1.748 42.431 40.800 -0.196 0.000 1.132 613 D HN 0.696 nan 8.370 nan 0.000 0.461 614 K N 2.668 123.044 120.400 -0.040 0.000 2.074 614 K HA -0.128 4.161 4.320 -0.051 0.000 0.209 614 K C 1.879 178.495 176.600 0.027 0.000 1.048 614 K CA 1.132 57.450 56.287 0.052 0.000 0.926 614 K CB 0.175 32.677 32.500 0.003 0.000 0.713 614 K HN 0.514 nan 8.250 nan 0.000 0.444 615 L N 0.684 121.907 121.223 -0.000 0.000 2.179 615 L HA -0.106 4.203 4.340 -0.051 0.000 0.208 615 L C 2.274 179.138 176.870 -0.010 0.000 1.096 615 L CA 0.708 55.555 54.840 0.011 0.000 0.779 615 L CB -0.260 41.824 42.059 0.041 0.000 0.922 615 L HN 0.130 nan 8.230 nan 0.000 0.443 616 E N 0.241 120.405 120.200 -0.061 0.000 2.106 616 E HA -0.194 4.125 4.350 -0.051 0.000 0.192 616 E C 2.125 178.704 176.600 -0.034 0.000 0.984 616 E CA 0.961 57.313 56.400 -0.081 0.000 0.806 616 E CB -0.216 29.342 29.700 -0.236 0.000 0.750 616 E HN 0.266 nan 8.360 nan 0.000 0.458 617 L N 0.892 122.075 121.223 -0.068 0.000 2.056 617 L HA -0.108 4.201 4.340 -0.051 0.000 0.207 617 L C 2.259 179.111 176.870 -0.029 0.000 1.078 617 L CA 1.143 55.985 54.840 0.002 0.000 0.749 617 L CB -0.624 41.377 42.059 -0.098 0.000 0.901 617 L HN 0.085 nan 8.230 nan 0.000 0.433 618 L N -0.317 120.863 121.223 -0.072 0.000 2.046 618 L HA -0.187 4.123 4.340 -0.051 0.000 0.208 618 L C 2.463 179.300 176.870 -0.055 0.000 1.077 618 L CA 1.918 56.664 54.840 -0.157 0.000 0.747 618 L CB -0.799 41.077 42.059 -0.305 0.000 0.896 618 L HN 0.412 nan 8.230 nan 0.000 0.432 619 E N -0.932 119.284 120.200 0.027 0.000 2.072 619 E HA -0.178 4.141 4.350 -0.051 0.000 0.191 619 E C 2.232 178.882 176.600 0.083 0.000 0.985 619 E CA 1.764 58.225 56.400 0.103 0.000 0.801 619 E CB -0.591 29.169 29.700 0.101 0.000 0.750 619 E HN 0.609 nan 8.360 nan 0.000 0.452 620 C N 0.011 119.351 119.300 0.067 0.000 2.440 620 C HA 0.042 4.472 4.460 -0.051 0.000 0.278 620 C C 2.623 177.626 174.990 0.022 0.000 1.295 620 C CA 0.306 59.355 59.018 0.052 0.000 1.738 620 C CB -0.961 26.818 27.740 0.066 0.000 1.987 620 C HN 0.437 nan 8.230 nan 0.000 0.492 621 I N 0.572 121.142 120.570 0.000 0.000 2.315 621 I HA -0.195 3.944 4.170 -0.051 0.000 0.248 621 I C 2.906 179.036 176.117 0.020 0.000 1.117 621 I CA 1.328 62.615 61.300 -0.021 0.000 1.404 621 I CB -0.578 37.377 38.000 -0.075 0.000 1.071 621 I HN 0.333 nan 8.210 nan 0.000 0.419 622 R N 0.940 121.483 120.500 0.071 0.000 2.073 622 R HA -0.154 4.155 4.340 -0.051 0.000 0.234 622 R C 2.507 178.854 176.300 0.078 0.000 1.134 622 R CA 1.285 57.464 56.100 0.132 0.000 0.952 622 R CB -0.049 30.407 30.300 0.260 0.000 0.850 622 R HN 0.203 nan 8.270 nan 0.000 0.433 623 R N 0.645 121.181 120.500 0.061 0.000 2.096 623 R HA -0.153 4.156 4.340 -0.051 0.000 0.235 623 R C 2.262 178.572 176.300 0.017 0.000 1.127 623 R CA 0.894 57.015 56.100 0.035 0.000 0.968 623 R CB -0.903 29.415 30.300 0.030 0.000 0.861 623 R HN 0.262 nan 8.270 nan 0.000 0.440 624 L N 1.046 122.279 121.223 0.017 0.000 2.046 624 L HA -0.067 4.242 4.340 -0.051 0.000 0.208 624 L C 2.108 178.991 176.870 0.022 0.000 1.077 624 L CA 1.547 56.394 54.840 0.013 0.000 0.747 624 L CB -0.299 41.769 42.059 0.014 0.000 0.896 624 L HN 0.043 nan 8.230 nan 0.000 0.432 625 I N -0.762 119.825 120.570 0.030 0.000 2.439 625 I HA -0.214 3.925 4.170 -0.051 0.000 0.251 625 I C 2.468 178.617 176.117 0.053 0.000 1.139 625 I CA 1.179 62.504 61.300 0.042 0.000 1.438 625 I CB -0.447 37.578 38.000 0.041 0.000 1.085 625 I HN 0.418 nan 8.210 nan 0.000 0.427 626 E N 1.265 121.490 120.200 0.041 0.000 2.051 626 E HA -0.189 4.130 4.350 -0.051 0.000 0.192 626 E C 2.341 178.959 176.600 0.029 0.000 0.991 626 E CA 1.505 57.926 56.400 0.035 0.000 0.799 626 E CB 0.165 29.880 29.700 0.025 0.000 0.748 626 E HN 0.270 nan 8.360 nan 0.000 0.449 627 V N 1.573 121.485 119.914 -0.002 0.000 2.295 627 V HA -0.207 3.882 4.120 -0.051 0.000 0.246 627 V C 1.269 177.386 176.094 0.039 0.000 1.049 627 V CA 2.058 64.327 62.300 -0.051 0.000 1.024 627 V CB -0.307 31.395 31.823 -0.202 0.000 0.648 627 V HN 0.219 nan 8.190 nan 0.000 0.447 628 D N -0.837 119.624 120.400 0.102 0.000 2.434 628 D HA 0.054 4.664 4.640 -0.051 0.000 0.232 628 D C 1.718 178.197 176.300 0.297 0.000 1.166 628 D CA 0.082 54.241 54.000 0.264 0.000 0.830 628 D CB 0.067 40.959 40.800 0.152 0.000 0.960 628 D HN 0.355 nan 8.370 nan 0.000 0.497 629 K N 0.599 121.110 120.400 0.184 0.000 2.089 629 K HA -0.187 4.103 4.320 -0.051 0.000 0.210 629 K C 0.797 177.487 176.600 0.151 0.000 1.048 629 K CA 1.321 57.694 56.287 0.143 0.000 0.926 629 K CB 0.245 32.799 32.500 0.091 0.000 0.714 629 K HN -0.024 nan 8.250 nan 0.000 0.448 630 D N -0.863 119.618 120.400 0.136 0.000 2.351 630 D HA -0.146 4.463 4.640 -0.051 0.000 0.216 630 D C 1.153 177.445 176.300 -0.014 0.000 0.968 630 D CA 0.799 54.815 54.000 0.026 0.000 0.899 630 D CB -0.159 40.610 40.800 -0.053 0.000 0.907 630 D HN 0.416 nan 8.370 nan 0.000 0.514 631 W N 0.769 122.083 121.300 0.023 0.000 2.658 631 W HA 0.039 4.669 4.660 -0.050 0.000 0.263 631 W C 0.576 177.094 176.519 -0.002 0.000 1.274 631 W CA 0.012 57.361 57.345 0.006 0.000 1.343 631 W CB -0.014 29.448 29.460 0.003 0.000 1.106 631 W HN -0.312 nan 8.180 nan 0.000 0.615 632 V N 3.697 123.746 119.914 0.226 0.000 2.450 632 V HA 0.047 4.136 4.120 -0.051 0.000 0.281 632 V C -1.764 174.398 176.094 0.114 0.000 1.019 632 V CA -1.600 60.784 62.300 0.139 0.000 1.062 632 V CB -0.340 31.549 31.823 0.110 0.000 0.979 632 V HN -0.255 nan 8.190 nan 0.000 0.477 633 P HA 0.260 nan 4.420 nan 0.000 0.274 633 P C -0.210 177.155 177.300 0.108 0.000 1.231 633 P CA -0.474 62.678 63.100 0.087 0.000 0.790 633 P CB 0.594 32.343 31.700 0.082 0.000 0.951 634 D N -0.733 119.714 120.400 0.077 0.000 2.398 634 D HA 0.288 4.897 4.640 -0.051 0.000 0.210 634 D C 0.543 176.870 176.300 0.045 0.000 1.094 634 D CA -0.348 53.700 54.000 0.080 0.000 0.839 634 D CB -0.097 40.734 40.800 0.052 0.000 0.963 634 D HN 0.310 nan 8.370 nan 0.000 0.506 635 A N 0.789 123.630 122.820 0.036 0.000 2.346 635 A HA 0.608 4.897 4.320 -0.051 0.000 0.252 635 A C 0.677 178.238 177.584 -0.038 0.000 1.089 635 A CA -0.291 51.743 52.037 -0.005 0.000 0.797 635 A CB 0.123 19.123 19.000 0.000 0.000 1.047 635 A HN 0.360 nan 8.150 nan 0.000 0.494 636 A N -0.097 122.670 122.820 -0.088 0.000 2.522 636 A HA 0.480 4.769 4.320 -0.051 0.000 0.256 636 A C 1.534 179.076 177.584 -0.069 0.000 1.086 636 A CA 0.699 52.649 52.037 -0.145 0.000 0.763 636 A CB -1.122 17.802 19.000 -0.126 0.000 1.024 636 A HN 2.725 nan 8.150 nan 0.000 0.502 637 G N 2.245 111.038 108.800 -0.012 0.000 2.184 637 G HA2 -0.210 3.719 3.960 -0.051 0.000 0.264 637 G HA3 -0.210 3.719 3.960 -0.051 0.000 0.264 637 G C 0.544 175.567 174.900 0.205 0.000 0.975 637 G CA 1.176 46.366 45.100 0.150 0.000 0.642 637 G HN 2.015 nan 8.290 nan 0.000 0.536 638 T N -1.391 113.290 114.554 0.211 0.000 2.927 638 T HA 0.848 5.167 4.350 -0.051 0.000 0.281 638 T C 0.202 175.038 174.700 0.227 0.000 0.998 638 T CA 0.641 62.842 62.100 0.168 0.000 1.019 638 T CB 2.295 71.226 68.868 0.106 0.000 1.061 638 T HN 1.795 nan 8.240 nan 0.000 0.518 639 S N 0.463 116.205 115.700 0.069 0.000 2.661 639 S HA 0.580 5.019 4.470 -0.051 0.000 0.268 639 S C -1.710 172.829 174.600 -0.102 0.000 1.162 639 S CA -1.136 56.992 58.200 -0.121 0.000 0.817 639 S CB 1.019 63.901 63.200 -0.530 0.000 1.141 639 S HN 0.884 nan 8.310 nan 0.000 0.477 640 L N 2.010 123.130 121.223 -0.172 0.000 2.280 640 L HA 0.600 4.909 4.340 -0.051 0.000 0.287 640 L C -1.252 175.562 176.870 -0.093 0.000 1.023 640 L CA -0.498 54.289 54.840 -0.089 0.000 0.819 640 L CB 0.830 42.856 42.059 -0.055 0.000 1.212 640 L HN 0.788 nan 8.230 nan 0.000 0.420 641 Y N 4.897 125.092 120.300 -0.176 0.000 2.336 641 Y HA 0.536 5.055 4.550 -0.052 0.000 0.335 641 Y C -0.635 175.199 175.900 -0.109 0.000 1.046 641 Y CA -0.379 57.635 58.100 -0.145 0.000 1.198 641 Y CB 1.070 39.418 38.460 -0.187 0.000 1.182 641 Y HN 0.355 nan 8.280 nan 0.000 0.502 642 V N 7.678 127.276 119.914 -0.526 0.000 2.370 642 V HA 0.418 4.508 4.120 -0.051 0.000 0.283 642 V C -0.520 175.266 176.094 -0.514 0.000 1.023 642 V CA -0.835 61.238 62.300 -0.379 0.000 0.857 642 V CB 1.167 32.833 31.823 -0.260 0.000 0.985 642 V HN 0.597 nan 8.190 nan 0.000 0.443 643 R N 7.095 127.439 120.500 -0.259 0.000 2.335 643 R HA 0.518 4.827 4.340 -0.051 0.000 0.302 643 R C -3.063 173.151 176.300 -0.144 0.000 1.147 643 R CA -2.099 53.904 56.100 -0.161 0.000 1.111 643 R CB 1.228 31.543 30.300 0.025 0.000 1.122 643 R HN 0.382 nan 8.270 nan 0.000 0.557 644 P HA 0.243 nan 4.420 nan 0.000 0.285 644 P C -1.101 176.049 177.300 -0.251 0.000 1.259 644 P CA -0.438 62.530 63.100 -0.220 0.000 0.794 644 P CB 1.601 33.188 31.700 -0.190 0.000 0.940 645 V N 4.098 123.729 119.914 -0.471 0.000 2.841 645 V HA 0.516 4.606 4.120 -0.051 0.000 0.310 645 V C -0.773 175.094 176.094 -0.378 0.000 1.090 645 V CA -0.656 61.346 62.300 -0.496 0.000 0.930 645 V CB 2.215 33.431 31.823 -1.012 0.000 1.014 645 V HN 0.320 nan 8.190 nan 0.000 0.425 646 L N 6.507 127.647 121.223 -0.137 0.000 2.439 646 L HA 0.789 5.098 4.340 -0.051 0.000 0.270 646 L C -0.775 176.130 176.870 0.058 0.000 0.972 646 L CA -0.085 54.752 54.840 -0.004 0.000 0.836 646 L CB 1.504 43.596 42.059 0.055 0.000 1.255 646 L HN 0.700 nan 8.230 nan 0.000 0.404 647 I N 1.088 121.725 120.570 0.112 0.000 2.740 647 I HA 0.928 5.068 4.170 -0.051 0.000 0.303 647 I C 0.322 176.506 176.117 0.112 0.000 1.044 647 I CA -0.895 60.480 61.300 0.124 0.000 1.064 647 I CB 2.157 40.258 38.000 0.169 0.000 1.249 647 I HN 0.687 nan 8.210 nan 0.000 0.433 648 G N 1.613 110.471 108.800 0.096 0.000 2.415 648 G HA2 0.279 4.208 3.960 -0.051 0.000 0.269 648 G HA3 0.279 4.208 3.960 -0.051 0.000 0.269 648 G C -0.309 174.648 174.900 0.094 0.000 1.209 648 G CA -0.287 44.866 45.100 0.089 0.000 0.835 648 G HN 0.778 nan 8.290 nan 0.000 0.534 649 N N -0.249 118.505 118.700 0.089 0.000 2.547 649 N HA 0.061 4.770 4.740 -0.051 0.000 0.285 649 N C -0.479 175.049 175.510 0.030 0.000 1.600 649 N CA -0.416 52.674 53.050 0.067 0.000 0.872 649 N CB 0.712 39.243 38.487 0.073 0.000 1.412 649 N HN 0.485 nan 8.380 nan 0.000 0.489 650 E N 1.476 121.692 120.200 0.027 0.000 2.257 650 E HA 0.199 4.518 4.350 -0.051 0.000 0.278 650 E C -2.127 174.424 176.600 -0.081 0.000 1.049 650 E CA -2.123 54.268 56.400 -0.015 0.000 0.876 650 E CB 0.825 30.537 29.700 0.020 0.000 1.035 650 E HN 0.171 nan 8.360 nan 0.000 0.419 651 P HA 0.061 nan 4.420 nan 0.000 0.225 651 P C -0.995 176.135 177.300 -0.283 0.000 1.768 651 P CA -0.012 62.846 63.100 -0.404 0.000 0.943 651 P CB 0.082 31.292 31.700 -0.816 0.000 1.936 652 S N 0.632 116.242 115.700 -0.150 0.000 2.546 652 S HA 0.414 4.853 4.470 -0.051 0.000 0.274 652 S C 0.529 175.101 174.600 -0.047 0.000 1.121 652 S CA -0.750 57.399 58.200 -0.085 0.000 0.887 652 S CB 1.099 64.274 63.200 -0.042 0.000 1.094 652 S HN 0.058 nan 8.310 nan 0.000 0.474 653 L N 2.787 124.000 121.223 -0.017 0.000 2.592 653 L HA 0.334 4.643 4.340 -0.051 0.000 0.227 653 L C 1.445 178.445 176.870 0.217 0.000 1.127 653 L CA -0.052 54.837 54.840 0.082 0.000 0.884 653 L CB -0.579 41.491 42.059 0.018 0.000 1.065 653 L HN 0.740 nan 8.230 nan 0.000 0.457 654 G N 0.274 109.132 108.800 0.097 0.000 2.432 654 G HA2 0.362 4.291 3.960 -0.051 0.000 0.257 654 G HA3 0.362 4.291 3.960 -0.051 0.000 0.257 654 G C -0.246 174.615 174.900 -0.065 0.000 1.238 654 G CA -0.275 44.826 45.100 0.001 0.000 0.838 654 G HN -0.096 nan 8.290 nan 0.000 0.547 655 V N 2.678 122.433 119.914 -0.266 0.000 2.338 655 V HA 0.441 4.530 4.120 -0.051 0.000 0.255 655 V C 0.394 176.388 176.094 -0.166 0.000 1.082 655 V CA 0.106 62.168 62.300 -0.396 0.000 0.951 655 V CB -0.759 30.734 31.823 -0.550 0.000 1.102 655 V HN 1.002 nan 8.190 nan 0.000 0.489 656 S N 2.851 118.505 115.700 -0.076 0.000 2.688 656 S HA 0.499 4.938 4.470 -0.051 0.000 0.275 656 S C -0.782 173.819 174.600 0.002 0.000 1.175 656 S CA -0.961 57.219 58.200 -0.034 0.000 0.818 656 S CB 1.635 64.822 63.200 -0.022 0.000 1.157 656 S HN 0.544 nan 8.310 nan 0.000 0.482 657 Q N 1.822 121.625 119.800 0.006 0.000 2.289 657 Q HA 0.321 4.631 4.340 -0.051 0.000 0.273 657 Q C -2.170 173.863 176.000 0.054 0.000 1.029 657 Q CA -1.335 54.481 55.803 0.022 0.000 0.896 657 Q CB 0.327 29.077 28.738 0.020 0.000 1.182 657 Q HN 0.474 nan 8.270 nan 0.000 0.385 658 P HA 0.108 nan 4.420 nan 0.000 0.279 658 P C -0.685 176.743 177.300 0.214 0.000 1.239 658 P CA -0.234 62.932 63.100 0.111 0.000 0.789 658 P CB 1.034 32.795 31.700 0.102 0.000 0.933 659 R N 1.596 122.196 120.500 0.167 0.000 2.362 659 R HA 0.212 4.522 4.340 -0.051 0.000 0.227 659 R C 0.729 177.070 176.300 0.069 0.000 0.905 659 R CA 0.121 56.303 56.100 0.136 0.000 1.067 659 R CB 0.420 30.709 30.300 -0.017 0.000 1.078 659 R HN 0.515 nan 8.270 nan 0.000 0.516 660 R N -0.001 120.600 120.500 0.169 0.000 2.628 660 R HA 0.693 5.002 4.340 -0.051 0.000 0.288 660 R C -1.145 175.294 176.300 0.231 0.000 0.980 660 R CA -0.467 55.712 56.100 0.132 0.000 0.891 660 R CB 2.489 32.805 30.300 0.025 0.000 1.188 660 R HN 0.026 nan 8.270 nan 0.000 0.450 661 A N 2.192 125.163 122.820 0.252 0.000 2.609 661 A HA 0.734 5.023 4.320 -0.051 0.000 0.291 661 A C -2.060 175.627 177.584 0.172 0.000 1.096 661 A CA -0.580 51.565 52.037 0.180 0.000 0.684 661 A CB 1.942 21.001 19.000 0.097 0.000 1.282 661 A HN 0.458 nan 8.150 nan 0.000 0.412 662 L N 1.094 122.428 121.223 0.186 0.000 2.438 662 L HA 0.771 5.080 4.340 -0.051 0.000 0.270 662 L C -1.914 175.122 176.870 0.277 0.000 0.972 662 L CA -0.573 54.406 54.840 0.230 0.000 0.831 662 L CB 1.834 44.002 42.059 0.183 0.000 1.273 662 L HN 0.775 nan 8.230 nan 0.000 0.405 663 L N 6.451 127.848 121.223 0.289 0.000 2.325 663 L HA 0.761 5.070 4.340 -0.051 0.000 0.281 663 L C -1.284 175.666 176.870 0.134 0.000 1.004 663 L CA -0.415 54.516 54.840 0.151 0.000 0.823 663 L CB 0.936 43.047 42.059 0.086 0.000 1.236 663 L HN 0.545 nan 8.230 nan 0.000 0.415 664 F N 4.125 124.036 119.950 -0.065 0.000 2.593 664 F HA 0.928 5.424 4.527 -0.052 0.000 0.320 664 F C -1.243 174.504 175.800 -0.088 0.000 1.060 664 F CA -1.269 56.674 58.000 -0.094 0.000 0.940 664 F CB 1.567 40.505 39.000 -0.102 0.000 1.268 664 F HN 0.134 nan 8.300 nan 0.000 0.475 665 V N 3.794 123.736 119.914 0.048 0.000 2.577 665 V HA 0.563 4.653 4.120 -0.051 0.000 0.303 665 V C -0.235 175.917 176.094 0.096 0.000 1.042 665 V CA -0.748 61.535 62.300 -0.029 0.000 0.872 665 V CB 1.591 33.374 31.823 -0.066 0.000 0.998 665 V HN 0.902 nan 8.190 nan 0.000 0.423 666 I N 2.637 123.275 120.570 0.114 0.000 2.646 666 I HA 0.776 4.916 4.170 -0.051 0.000 0.299 666 I C -1.211 174.995 176.117 0.148 0.000 1.036 666 I CA -0.947 60.486 61.300 0.222 0.000 1.074 666 I CB 2.244 40.459 38.000 0.357 0.000 1.258 666 I HN 0.379 nan 8.210 nan 0.000 0.430 667 L N 4.844 126.144 121.223 0.129 0.000 2.362 667 L HA 0.729 5.038 4.340 -0.051 0.000 0.271 667 L C -0.769 176.056 176.870 -0.074 0.000 1.002 667 L CA -0.683 54.155 54.840 -0.003 0.000 0.818 667 L CB 2.001 44.017 42.059 -0.072 0.000 1.298 667 L HN 0.937 nan 8.230 nan 0.000 0.420 668 C N 0.893 120.115 119.300 -0.130 0.000 2.642 668 C HA 0.624 5.053 4.460 -0.051 0.000 0.344 668 C C -2.945 171.917 174.990 -0.213 0.000 1.110 668 C CA -2.216 56.612 59.018 -0.316 0.000 1.298 668 C CB 1.915 29.278 27.740 -0.628 0.000 1.827 668 C HN 0.460 nan 8.230 nan 0.000 0.467 669 P HA 0.364 nan 4.420 nan 0.000 0.271 669 P C -0.479 176.766 177.300 -0.092 0.000 1.220 669 P CA 0.150 63.222 63.100 -0.045 0.000 0.768 669 P CB 0.874 32.617 31.700 0.071 0.000 0.848 670 V N 3.189 123.080 119.914 -0.038 0.000 2.789 670 V HA 0.557 4.647 4.120 -0.051 0.000 0.311 670 V C 1.026 177.167 176.094 0.078 0.000 1.073 670 V CA -0.134 62.160 62.300 -0.011 0.000 0.921 670 V CB 2.192 33.985 31.823 -0.050 0.000 1.009 670 V HN 0.682 nan 8.190 nan 0.000 0.426 671 G N 2.034 110.931 108.800 0.161 0.000 3.233 671 G HA2 0.493 4.423 3.960 -0.051 0.000 0.234 671 G HA3 0.493 4.423 3.960 -0.051 0.000 0.234 671 G C 0.944 175.868 174.900 0.040 0.000 1.137 671 G CA 0.965 46.128 45.100 0.105 0.000 0.763 671 G HN 1.580 nan 8.290 nan 0.000 0.549 672 A N -0.336 122.580 122.820 0.161 0.000 1.260 672 A HA -0.257 4.032 4.320 -0.051 0.000 0.276 672 A C 0.804 178.472 177.584 0.140 0.000 1.132 672 A CA 1.420 53.525 52.037 0.114 0.000 1.094 672 A CB -1.605 17.414 19.000 0.031 0.000 1.471 672 A HN 1.488 nan 8.150 nan 0.000 0.723 673 Y N -2.979 117.296 120.300 -0.041 0.000 2.891 673 Y HA 0.065 4.584 4.550 -0.052 0.000 0.038 673 Y C -0.226 175.585 175.900 -0.149 0.000 2.240 673 Y CA 0.875 58.942 58.100 -0.055 0.000 1.143 673 Y CB -1.339 37.108 38.460 -0.022 0.000 1.842 673 Y HN 0.871 nan 8.280 nan 0.000 0.290 674 F N 5.237 125.200 119.950 0.023 0.000 2.971 674 F HA 0.246 4.743 4.527 -0.051 0.000 0.373 674 F C -1.479 174.289 175.800 -0.053 0.000 1.288 674 F CA -1.969 56.041 58.000 0.016 0.000 1.204 674 F CB 1.352 40.344 39.000 -0.012 0.000 1.852 674 F HN 0.137 nan 8.300 nan 0.000 0.624 675 P HA -0.285 nan 4.420 nan 0.000 0.237 675 P C 0.917 178.201 177.300 -0.027 0.000 1.091 675 P CA 2.295 65.460 63.100 0.108 0.000 1.015 675 P CB 0.141 31.984 31.700 0.239 0.000 0.745 676 G N -4.543 104.264 108.800 0.013 0.000 4.803 676 G HA2 0.468 4.397 3.960 -0.051 0.000 0.266 676 G HA3 0.468 4.397 3.960 -0.051 0.000 0.266 676 G C 0.715 175.605 174.900 -0.016 0.000 1.111 676 G CA 0.452 45.542 45.100 -0.017 0.000 0.874 676 G HN 0.541 nan 8.290 nan 0.000 0.555 677 G N 0.268 109.072 108.800 0.008 0.000 2.345 677 G HA2 -0.274 3.655 3.960 -0.051 0.000 0.218 677 G HA3 -0.274 3.655 3.960 -0.051 0.000 0.218 677 G C 1.532 176.399 174.900 -0.055 0.000 1.058 677 G CA 1.364 46.468 45.100 0.008 0.000 0.632 677 G HN 1.623 nan 8.290 nan 0.000 0.508 678 S N -0.569 115.085 115.700 -0.077 0.000 2.842 678 S HA -0.445 3.994 4.470 -0.051 0.000 0.474 678 S C 1.751 176.078 174.600 -0.456 0.000 1.155 678 S CA 4.051 62.143 58.200 -0.179 0.000 2.611 678 S CB -1.190 62.002 63.200 -0.014 0.000 1.959 678 S HN 2.365 nan 8.310 nan 0.000 0.490 679 V N 0.473 119.706 119.914 -1.136 0.000 6.110 679 V HA -0.152 3.937 4.120 -0.051 0.000 0.322 679 V C 0.319 175.942 176.094 -0.785 0.000 0.518 679 V CA 1.225 62.697 62.300 -1.379 0.000 0.655 679 V CB -3.037 28.412 31.823 -0.623 0.000 0.283 679 V HN 0.995 nan 8.190 nan 0.000 0.990 680 T N 3.676 117.838 114.554 -0.654 0.000 2.817 680 T HA 0.502 4.822 4.350 -0.051 0.000 0.293 680 T C -1.220 173.494 174.700 0.022 0.000 0.964 680 T CA -1.177 60.839 62.100 -0.140 0.000 1.085 680 T CB 1.632 70.523 68.868 0.038 0.000 0.921 680 T HN 0.556 nan 8.240 nan 0.000 0.502 681 P HA 0.393 nan 4.420 nan 0.000 0.276 681 P C -0.856 176.489 177.300 0.074 0.000 1.261 681 P CA -0.457 62.646 63.100 0.005 0.000 0.800 681 P CB 0.788 32.419 31.700 -0.115 0.000 1.066 682 V N -2.819 117.224 119.914 0.214 0.000 3.040 682 V HA 0.749 4.838 4.120 -0.051 0.000 0.312 682 V C -0.259 176.011 176.094 0.293 0.000 1.115 682 V CA -0.982 61.455 62.300 0.227 0.000 0.998 682 V CB 1.426 33.338 31.823 0.147 0.000 1.042 682 V HN 0.723 nan 8.190 nan 0.000 0.433 683 S N 3.195 119.019 115.700 0.207 0.000 2.549 683 S HA 0.873 5.312 4.470 -0.051 0.000 0.297 683 S C -0.668 173.951 174.600 0.030 0.000 1.115 683 S CA -0.823 57.422 58.200 0.075 0.000 1.059 683 S CB 1.333 64.550 63.200 0.028 0.000 1.046 683 S HN 0.863 nan 8.310 nan 0.000 0.506 684 L N 1.988 123.207 121.223 -0.007 0.000 2.362 684 L HA 0.593 4.902 4.340 -0.051 0.000 0.271 684 L C -1.016 175.832 176.870 -0.037 0.000 1.002 684 L CA -1.136 53.686 54.840 -0.031 0.000 0.818 684 L CB 1.672 43.709 42.059 -0.038 0.000 1.298 684 L HN 0.595 nan 8.230 nan 0.000 0.420 685 L N 2.812 123.996 121.223 -0.064 0.000 2.257 685 L HA 0.674 4.983 4.340 -0.051 0.000 0.290 685 L C -0.034 176.806 176.870 -0.051 0.000 1.044 685 L CA -0.049 54.768 54.840 -0.039 0.000 0.810 685 L CB 1.186 43.219 42.059 -0.043 0.000 1.193 685 L HN 0.698 nan 8.230 nan 0.000 0.425 686 A N 4.376 127.211 122.820 0.024 0.000 2.412 686 A HA 0.498 4.787 4.320 -0.051 0.000 0.334 686 A C -0.813 176.844 177.584 0.121 0.000 1.419 686 A CA -0.517 51.550 52.037 0.052 0.000 0.930 686 A CB -0.106 18.935 19.000 0.067 0.000 1.149 686 A HN 0.673 nan 8.150 nan 0.000 0.515 687 D N 4.300 124.747 120.400 0.079 0.000 2.481 687 D HA 0.338 4.947 4.640 -0.051 0.000 0.246 687 D C -1.831 174.436 176.300 -0.054 0.000 1.109 687 D CA -1.575 52.440 54.000 0.025 0.000 0.845 687 D CB 2.268 43.117 40.800 0.082 0.000 1.160 687 D HN 0.238 nan 8.370 nan 0.000 0.534 688 P HA -0.064 nan 4.420 nan 0.000 0.228 688 P C 0.967 178.200 177.300 -0.113 0.000 1.151 688 P CA 0.335 63.343 63.100 -0.153 0.000 0.770 688 P CB 0.305 31.830 31.700 -0.292 0.000 0.786 689 A N -0.684 121.951 122.820 -0.307 0.000 2.121 689 A HA -0.026 4.263 4.320 -0.051 0.000 0.218 689 A C 0.816 178.196 177.584 -0.341 0.000 1.154 689 A CA 0.517 52.301 52.037 -0.421 0.000 0.679 689 A CB -1.119 17.442 19.000 -0.731 0.000 0.795 689 A HN 0.190 nan 8.150 nan 0.000 0.458 690 F N -0.241 119.790 119.950 0.136 0.000 2.375 690 F HA 0.559 5.052 4.527 -0.057 0.000 0.361 690 F C -0.495 175.550 175.800 0.409 0.000 1.117 690 F CA -0.940 57.208 58.000 0.247 0.000 1.037 690 F CB 1.110 40.227 39.000 0.195 0.000 1.192 690 F HN -0.149 nan 8.300 nan 0.000 0.452 691 I N 3.545 124.435 120.570 0.533 0.000 2.377 691 I HA 0.346 4.485 4.170 -0.051 0.000 0.293 691 I C 1.134 177.396 176.117 0.242 0.000 0.987 691 I CA -0.289 61.283 61.300 0.453 0.000 1.185 691 I CB 1.735 40.009 38.000 0.458 0.000 1.341 691 I HN 0.596 nan 8.210 nan 0.000 0.455 692 R N 4.173 124.650 120.500 -0.038 0.000 2.140 692 R HA 0.474 4.784 4.340 -0.051 0.000 0.213 692 R C -0.040 176.092 176.300 -0.281 0.000 1.059 692 R CA 0.677 56.438 56.100 -0.565 0.000 1.000 692 R CB 0.419 29.983 30.300 -1.226 0.000 0.910 692 R HN 0.769 nan 8.270 nan 0.000 0.455 693 A N -0.563 122.201 122.820 -0.094 0.000 2.594 693 A HA 0.380 4.670 4.320 -0.051 0.000 0.296 693 A C -2.100 175.522 177.584 0.063 0.000 1.061 693 A CA -0.728 51.276 52.037 -0.055 0.000 0.689 693 A CB 0.805 19.681 19.000 -0.207 0.000 1.280 693 A HN 0.270 nan 8.150 nan 0.000 0.406 694 W N 2.201 123.461 121.300 -0.068 0.000 2.781 694 W HA 0.557 5.228 4.660 0.019 0.000 0.345 694 W C -0.916 175.551 176.519 -0.088 0.000 1.085 694 W CA -0.536 56.828 57.345 0.032 0.000 1.198 694 W CB 1.929 31.470 29.460 0.136 0.000 1.423 694 W HN 0.596 nan 8.180 nan 0.000 0.532 695 V N 3.871 123.685 119.914 -0.167 0.000 2.540 695 V HA 0.224 4.314 4.120 -0.051 0.000 0.297 695 V C 1.077 177.256 176.094 0.141 0.000 1.024 695 V CA 2.332 64.581 62.300 -0.085 0.000 1.105 695 V CB 0.389 32.147 31.823 -0.108 0.000 0.938 695 V HN 0.968 nan 8.190 nan 0.000 0.482 696 G N 3.507 112.358 108.800 0.086 0.000 2.141 696 G HA2 -0.132 3.798 3.960 -0.051 0.000 0.242 696 G HA3 -0.132 3.798 3.960 -0.051 0.000 0.242 696 G C 0.434 175.410 174.900 0.127 0.000 0.982 696 G CA 0.126 45.297 45.100 0.118 0.000 0.662 696 G HN 1.282 nan 8.290 nan 0.000 0.527 697 G N -1.264 107.609 108.800 0.121 0.000 2.782 697 G HA2 0.697 4.626 3.960 -0.051 0.000 0.201 697 G HA3 0.697 4.626 3.960 -0.051 0.000 0.201 697 G C 0.986 175.953 174.900 0.112 0.000 1.374 697 G CA 0.826 45.993 45.100 0.111 0.000 1.039 697 G HN 1.295 nan 8.290 nan 0.000 0.576 698 V N -2.484 117.492 119.914 0.103 0.000 3.159 698 V HA 0.431 4.520 4.120 -0.051 0.000 0.333 698 V C 1.781 177.952 176.094 0.127 0.000 1.424 698 V CA 0.616 63.037 62.300 0.202 0.000 1.125 698 V CB 0.301 32.206 31.823 0.137 0.000 1.075 698 V HN 0.774 nan 8.190 nan 0.000 0.482 699 G N 2.527 111.314 108.800 -0.021 0.000 2.535 699 G HA2 -0.221 3.709 3.960 -0.051 0.000 0.218 699 G HA3 -0.221 3.709 3.960 -0.051 0.000 0.218 699 G C 0.952 175.754 174.900 -0.163 0.000 1.122 699 G CA 0.989 46.013 45.100 -0.127 0.000 0.769 699 G HN 0.877 nan 8.290 nan 0.000 0.549 700 N N -1.871 116.699 118.700 -0.216 0.000 2.268 700 N HA 0.211 4.920 4.740 -0.051 0.000 0.204 700 N C -0.644 174.551 175.510 -0.524 0.000 1.124 700 N CA -0.443 52.381 53.050 -0.376 0.000 0.838 700 N CB 0.122 38.333 38.487 -0.460 0.000 0.994 700 N HN 0.266 nan 8.380 nan 0.000 0.489 701 Y N 0.417 120.673 120.300 -0.072 0.000 2.485 701 Y HA 0.338 4.855 4.550 -0.055 0.000 0.345 701 Y C 0.098 175.962 175.900 -0.060 0.000 0.998 701 Y CA -1.285 56.775 58.100 -0.065 0.000 1.059 701 Y CB 1.709 40.139 38.460 -0.051 0.000 1.234 701 Y HN -0.185 nan 8.280 nan 0.000 0.461 702 K N 3.565 123.998 120.400 0.055 0.000 2.480 702 K HA 0.337 4.626 4.320 -0.051 0.000 0.241 702 K C -1.300 175.222 176.600 -0.130 0.000 1.261 702 K CA 0.045 56.249 56.287 -0.139 0.000 1.193 702 K CB -0.564 31.669 32.500 -0.445 0.000 1.598 702 K HN 0.537 nan 8.250 nan 0.000 0.278 703 L N 0.100 121.415 121.223 0.153 0.000 2.322 703 L HA 0.313 4.622 4.340 -0.051 0.000 0.279 703 L C 1.737 178.876 176.870 0.448 0.000 1.036 703 L CA -0.760 54.207 54.840 0.211 0.000 0.807 703 L CB 1.536 43.674 42.059 0.132 0.000 1.226 703 L HN 0.441 nan 8.230 nan 0.000 0.433 704 G N 1.834 110.903 108.800 0.449 0.000 2.469 704 G HA2 -0.244 3.686 3.960 -0.051 0.000 0.220 704 G HA3 -0.244 3.686 3.960 -0.051 0.000 0.220 704 G C 1.376 176.501 174.900 0.375 0.000 1.136 704 G CA 0.964 46.354 45.100 0.484 0.000 0.759 704 G HN 0.926 nan 8.290 nan 0.000 0.562 705 G N 0.460 109.392 108.800 0.220 0.000 2.479 705 G HA2 -0.199 3.730 3.960 -0.051 0.000 0.220 705 G HA3 -0.199 3.730 3.960 -0.051 0.000 0.220 705 G C 1.562 176.483 174.900 0.036 0.000 1.115 705 G CA 1.023 46.195 45.100 0.120 0.000 0.757 705 G HN 0.602 nan 8.290 nan 0.000 0.560 706 N N -1.143 117.530 118.700 -0.045 0.000 2.446 706 N HA 0.047 4.756 4.740 -0.051 0.000 0.179 706 N C 1.366 176.528 175.510 -0.580 0.000 1.054 706 N CA 0.399 53.236 53.050 -0.356 0.000 0.905 706 N CB -0.017 38.136 38.487 -0.556 0.000 0.973 706 N HN 0.453 nan 8.380 nan 0.000 0.448 707 Y N 0.095 120.442 120.300 0.079 0.000 2.343 707 Y HA 0.245 4.768 4.550 -0.046 0.000 0.294 707 Y C 2.574 178.511 175.900 0.061 0.000 1.122 707 Y CA 0.376 58.524 58.100 0.080 0.000 1.173 707 Y CB -0.697 37.839 38.460 0.127 0.000 1.077 707 Y HN -0.028 nan 8.280 nan 0.000 0.542 708 G N 1.441 110.340 108.800 0.165 0.000 2.476 708 G HA2 -0.234 3.695 3.960 -0.051 0.000 0.218 708 G HA3 -0.234 3.695 3.960 -0.051 0.000 0.218 708 G C -0.608 174.338 174.900 0.076 0.000 1.164 708 G CA 1.031 46.196 45.100 0.108 0.000 0.768 708 G HN 0.304 nan 8.290 nan 0.000 0.560 709 P HA -0.018 nan 4.420 nan 0.000 0.225 709 P C 2.085 179.436 177.300 0.086 0.000 1.148 709 P CA 1.734 64.866 63.100 0.054 0.000 0.779 709 P CB -0.151 31.568 31.700 0.031 0.000 0.780 710 T N -4.289 110.326 114.554 0.101 0.000 3.055 710 T HA -0.031 4.288 4.350 -0.051 0.000 0.265 710 T C 1.730 176.516 174.700 0.143 0.000 1.111 710 T CA 0.474 62.701 62.100 0.211 0.000 1.118 710 T CB -1.219 67.818 68.868 0.282 0.000 0.909 710 T HN -0.137 nan 8.240 nan 0.000 0.501 711 V N 1.475 121.446 119.914 0.095 0.000 2.332 711 V HA -0.107 3.982 4.120 -0.051 0.000 0.248 711 V C 2.563 178.663 176.094 0.009 0.000 1.055 711 V CA 1.781 64.114 62.300 0.055 0.000 1.038 711 V CB -0.862 30.992 31.823 0.051 0.000 0.651 711 V HN 0.454 nan 8.190 nan 0.000 0.450 712 L N -0.170 121.051 121.223 -0.004 0.000 2.141 712 L HA -0.052 4.257 4.340 -0.051 0.000 0.209 712 L C 2.261 179.044 176.870 -0.145 0.000 1.094 712 L CA 1.679 56.492 54.840 -0.046 0.000 0.763 712 L CB -0.359 41.688 42.059 -0.020 0.000 0.908 712 L HN 0.142 nan 8.230 nan 0.000 0.437 713 V N -0.686 119.104 119.914 -0.207 0.000 2.515 713 V HA -0.217 3.872 4.120 -0.051 0.000 0.250 713 V C 2.571 178.469 176.094 -0.325 0.000 1.058 713 V CA 1.526 63.541 62.300 -0.475 0.000 1.064 713 V CB -0.663 30.855 31.823 -0.508 0.000 0.675 713 V HN 0.527 nan 8.190 nan 0.000 0.461 714 Q N -0.276 119.434 119.800 -0.151 0.000 2.119 714 Q HA -0.183 4.126 4.340 -0.051 0.000 0.201 714 Q C 2.387 178.335 176.000 -0.086 0.000 0.972 714 Q CA 1.336 57.080 55.803 -0.098 0.000 0.847 714 Q CB -0.061 28.666 28.738 -0.018 0.000 0.903 714 Q HN 0.614 nan 8.270 nan 0.000 0.433 715 Q N 0.154 119.910 119.800 -0.074 0.000 2.119 715 Q HA -0.157 4.153 4.340 -0.051 0.000 0.201 715 Q C 1.771 177.735 176.000 -0.061 0.000 0.972 715 Q CA 1.039 56.812 55.803 -0.051 0.000 0.847 715 Q CB -0.099 28.618 28.738 -0.034 0.000 0.903 715 Q HN 0.291 nan 8.270 nan 0.000 0.433 716 E N 0.620 120.757 120.200 -0.106 0.000 2.204 716 E HA -0.047 4.272 4.350 -0.051 0.000 0.194 716 E C 1.718 178.279 176.600 -0.065 0.000 0.989 716 E CA 0.987 57.336 56.400 -0.085 0.000 0.824 716 E CB -0.103 29.511 29.700 -0.145 0.000 0.756 716 E HN 0.343 nan 8.360 nan 0.000 0.477 717 A N 0.032 122.790 122.820 -0.103 0.000 1.897 717 A HA -0.085 4.204 4.320 -0.051 0.000 0.215 717 A C 2.132 179.695 177.584 -0.036 0.000 1.181 717 A CA 0.905 52.897 52.037 -0.075 0.000 0.620 717 A CB -0.554 18.378 19.000 -0.113 0.000 0.821 717 A HN 0.269 nan 8.150 nan 0.000 0.443 718 L N -0.651 120.551 121.223 -0.034 0.000 2.083 718 L HA -0.192 4.117 4.340 -0.051 0.000 0.209 718 L C 2.517 179.385 176.870 -0.004 0.000 1.083 718 L CA 1.568 56.400 54.840 -0.013 0.000 0.752 718 L CB -0.399 41.652 42.059 -0.013 0.000 0.899 718 L HN 0.349 nan 8.230 nan 0.000 0.433 719 K N -0.072 120.325 120.400 -0.005 0.000 2.147 719 K HA -0.110 4.179 4.320 -0.051 0.000 0.205 719 K C 1.826 178.432 176.600 0.010 0.000 1.049 719 K CA 1.060 57.349 56.287 0.004 0.000 0.936 719 K CB 0.011 32.515 32.500 0.007 0.000 0.722 719 K HN 0.299 nan 8.250 nan 0.000 0.446 720 R N -0.499 120.006 120.500 0.010 0.000 2.359 720 R HA 0.082 4.391 4.340 -0.051 0.000 0.231 720 R C 0.466 176.775 176.300 0.014 0.000 0.913 720 R CA 0.487 56.596 56.100 0.015 0.000 1.075 720 R CB 0.841 31.154 30.300 0.022 0.000 1.087 720 R HN 0.294 nan 8.270 nan 0.000 0.515 721 G N 1.094 109.902 108.800 0.013 0.000 2.171 721 G HA2 -0.250 3.679 3.960 -0.051 0.000 0.238 721 G HA3 -0.250 3.679 3.960 -0.051 0.000 0.238 721 G C -0.094 174.820 174.900 0.023 0.000 1.039 721 G CA -0.234 44.878 45.100 0.020 0.000 0.759 721 G HN 0.335 nan 8.290 nan 0.000 0.501 722 C N -1.104 118.204 119.300 0.013 0.000 2.707 722 C HA 0.692 5.121 4.460 -0.051 0.000 0.313 722 C C 1.325 176.320 174.990 0.009 0.000 1.209 722 C CA -0.572 58.453 59.018 0.012 0.000 1.635 722 C CB 2.026 29.761 27.740 -0.008 0.000 2.206 722 C HN 0.494 nan 8.230 nan 0.000 0.485 723 E N -0.204 120.011 120.200 0.024 0.000 2.250 723 E HA 0.056 4.376 4.350 -0.051 0.000 0.192 723 E C 0.633 177.231 176.600 -0.004 0.000 0.986 723 E CA 0.976 57.388 56.400 0.020 0.000 0.849 723 E CB 0.227 29.955 29.700 0.047 0.000 0.797 723 E HN 0.556 nan 8.360 nan 0.000 0.482 724 Q N -0.761 119.028 119.800 -0.019 0.000 2.615 724 Q HA 0.439 4.748 4.340 -0.051 0.000 0.298 724 Q C -1.081 174.847 176.000 -0.121 0.000 1.023 724 Q CA -0.874 54.900 55.803 -0.049 0.000 0.768 724 Q CB 2.415 31.145 28.738 -0.012 0.000 1.500 724 Q HN -0.119 nan 8.270 nan 0.000 0.441 725 V N 1.788 121.571 119.914 -0.218 0.000 2.435 725 V HA 0.308 4.397 4.120 -0.051 0.000 0.290 725 V C -0.564 175.252 176.094 -0.464 0.000 1.030 725 V CA -0.722 61.309 62.300 -0.448 0.000 0.881 725 V CB 1.477 32.771 31.823 -0.882 0.000 0.983 725 V HN 0.523 nan 8.190 nan 0.000 0.445 726 L N 5.861 126.881 121.223 -0.339 0.000 2.259 726 L HA 0.509 4.818 4.340 -0.051 0.000 0.288 726 L C -0.798 175.948 176.870 -0.205 0.000 1.051 726 L CA -0.306 54.414 54.840 -0.199 0.000 0.824 726 L CB 0.401 42.402 42.059 -0.097 0.000 1.206 726 L HN 0.637 nan 8.230 nan 0.000 0.429 727 W N 6.671 127.991 121.300 0.033 0.000 2.419 727 W HA 0.407 5.038 4.660 -0.050 0.000 0.312 727 W C -0.346 176.199 176.519 0.045 0.000 1.323 727 W CA -0.336 57.041 57.345 0.053 0.000 1.293 727 W CB 0.194 29.679 29.460 0.041 0.000 1.324 727 W HN 0.344 nan 8.180 nan 0.000 0.512 728 L N 3.968 125.355 121.223 0.273 0.000 2.334 728 L HA 0.531 4.841 4.340 -0.051 0.000 0.275 728 L C -0.684 176.345 176.870 0.266 0.000 1.036 728 L CA -1.354 53.594 54.840 0.180 0.000 0.807 728 L CB 0.936 43.011 42.059 0.027 0.000 1.231 728 L HN 0.322 nan 8.230 nan 0.000 0.438 729 Y N 0.941 121.277 120.300 0.060 0.000 2.492 729 Y HA 0.660 5.174 4.550 -0.059 0.000 0.346 729 Y C 0.231 176.119 175.900 -0.019 0.000 0.997 729 Y CA -0.020 58.077 58.100 -0.006 0.000 1.025 729 Y CB 2.021 40.434 38.460 -0.079 0.000 1.263 729 Y HN 0.764 nan 8.280 nan 0.000 0.454 730 G N 5.600 113.893 108.800 -0.844 0.000 2.781 730 G HA2 -0.173 3.756 3.960 -0.051 0.000 0.683 730 G HA3 -0.173 3.756 3.960 -0.051 0.000 0.683 730 G C -2.308 172.501 174.900 -0.152 0.000 1.390 730 G CA -0.495 44.256 45.100 -0.581 0.000 0.850 730 G HN 0.582 nan 8.290 nan 0.000 0.557 731 P HA 0.073 nan 4.420 nan 0.000 0.229 731 P C 0.755 177.956 177.300 -0.165 0.000 1.160 731 P CA 1.666 64.717 63.100 -0.081 0.000 0.777 731 P CB 0.064 31.720 31.700 -0.074 0.000 0.814 732 D N -1.747 118.590 120.400 -0.104 0.000 2.325 732 D HA -0.081 4.528 4.640 -0.051 0.000 0.225 732 D C -0.035 176.267 176.300 0.003 0.000 1.096 732 D CA -0.576 53.368 54.000 -0.094 0.000 0.844 732 D CB -1.692 39.084 40.800 -0.039 0.000 0.925 732 D HN 0.299 nan 8.370 nan 0.000 0.513 733 H N 0.361 119.433 119.070 0.004 0.000 2.592 733 H HA -0.166 4.358 4.556 -0.053 0.000 0.323 733 H C -0.486 174.846 175.328 0.006 0.000 1.117 733 H CA 0.011 56.073 56.048 0.023 0.000 1.120 733 H CB -1.579 28.223 29.762 0.066 0.000 1.561 733 H HN 0.401 nan 8.280 nan 0.000 0.409 734 Q N 1.550 121.431 119.800 0.134 0.000 2.332 734 Q HA 0.264 4.573 4.340 -0.051 0.000 0.263 734 Q C 0.538 176.584 176.000 0.077 0.000 0.979 734 Q CA -0.307 55.549 55.803 0.087 0.000 0.885 734 Q CB 1.280 30.076 28.738 0.095 0.000 1.218 734 Q HN 0.333 nan 8.270 nan 0.000 0.405 735 L N 2.651 123.886 121.223 0.019 0.000 2.367 735 L HA 0.089 4.399 4.340 -0.051 0.000 0.275 735 L C 1.272 178.140 176.870 -0.003 0.000 1.129 735 L CA 0.299 55.135 54.840 -0.006 0.000 0.839 735 L CB 0.588 42.605 42.059 -0.070 0.000 1.133 735 L HN 0.950 nan 8.230 nan 0.000 0.453 736 T N -0.630 113.947 114.554 0.039 0.000 3.272 736 T HA 0.248 4.567 4.350 -0.051 0.000 0.247 736 T C 0.461 175.165 174.700 0.007 0.000 0.990 736 T CA -0.295 61.809 62.100 0.007 0.000 1.213 736 T CB 0.791 69.670 68.868 0.019 0.000 1.124 736 T HN 0.530 nan 8.240 nan 0.000 0.401 737 E N 0.312 120.587 120.200 0.125 0.000 2.393 737 E HA 0.574 4.893 4.350 -0.051 0.000 0.273 737 E C -1.817 174.927 176.600 0.241 0.000 0.918 737 E CA -0.953 55.538 56.400 0.151 0.000 0.773 737 E CB 3.275 33.065 29.700 0.150 0.000 1.275 737 E HN 0.235 nan 8.360 nan 0.000 0.451 738 V N 1.421 121.435 119.914 0.167 0.000 2.334 738 V HA 0.580 4.669 4.120 -0.051 0.000 0.281 738 V C 0.543 176.742 176.094 0.174 0.000 1.016 738 V CA 1.072 63.446 62.300 0.124 0.000 0.832 738 V CB 0.015 31.880 31.823 0.069 0.000 0.999 738 V HN 0.962 nan 8.190 nan 0.000 0.439 739 G N 5.839 114.752 108.800 0.188 0.000 2.602 739 G HA2 -0.341 3.588 3.960 -0.051 0.000 0.310 739 G HA3 -0.341 3.588 3.960 -0.051 0.000 0.310 739 G C 0.703 175.857 174.900 0.423 0.000 1.183 739 G CA 0.997 46.256 45.100 0.265 0.000 0.979 739 G HN 2.103 nan 8.290 nan 0.000 0.545 740 T N -2.016 112.697 114.554 0.265 0.000 3.374 740 T HA 0.731 5.050 4.350 -0.051 0.000 0.267 740 T C 0.223 175.021 174.700 0.164 0.000 0.996 740 T CA 0.251 62.498 62.100 0.246 0.000 0.977 740 T CB -0.086 68.973 68.868 0.318 0.000 1.149 740 T HN 0.564 nan 8.240 nan 0.000 0.517 741 M N 1.446 121.132 119.600 0.143 0.000 2.591 741 M HA 0.470 4.919 4.480 -0.051 0.000 0.306 741 M C -0.524 175.833 176.300 0.095 0.000 1.190 741 M CA -0.936 54.429 55.300 0.108 0.000 0.889 741 M CB 1.900 34.562 32.600 0.102 0.000 1.728 741 M HN 0.007 nan 8.290 nan 0.000 0.458 742 N N 1.707 120.455 118.700 0.080 0.000 2.508 742 N HA 0.345 5.054 4.740 -0.051 0.000 0.264 742 N C -1.160 174.366 175.510 0.027 0.000 1.216 742 N CA 0.069 53.132 53.050 0.021 0.000 0.943 742 N CB 1.271 39.769 38.487 0.020 0.000 1.113 742 N HN 0.600 nan 8.380 nan 0.000 0.447 743 I N 1.576 122.075 120.570 -0.118 0.000 2.437 743 I HA 0.414 4.553 4.170 -0.051 0.000 0.298 743 I C -1.186 174.696 176.117 -0.391 0.000 0.984 743 I CA -0.650 60.565 61.300 -0.143 0.000 1.214 743 I CB 0.603 38.530 38.000 -0.123 0.000 1.365 743 I HN 0.258 nan 8.210 nan 0.000 0.469 744 F N 5.663 125.300 119.950 -0.522 0.000 2.556 744 F HA 0.543 5.040 4.527 -0.050 0.000 0.314 744 F C -0.559 174.806 175.800 -0.726 0.000 1.106 744 F CA -0.645 56.919 58.000 -0.727 0.000 0.911 744 F CB 2.096 40.360 39.000 -1.227 0.000 1.190 744 F HN -0.018 nan 8.300 nan 0.000 0.448 745 V N 3.313 122.995 119.914 -0.386 0.000 2.487 745 V HA 0.308 4.397 4.120 -0.051 0.000 0.298 745 V C -1.488 174.433 176.094 -0.287 0.000 1.028 745 V CA -0.978 61.058 62.300 -0.441 0.000 0.860 745 V CB 1.837 33.168 31.823 -0.820 0.000 0.991 745 V HN 0.562 nan 8.190 nan 0.000 0.427 746 Y N 7.135 127.319 120.300 -0.193 0.000 2.334 746 Y HA 0.756 5.275 4.550 -0.052 0.000 0.336 746 Y C -0.897 175.074 175.900 0.118 0.000 0.960 746 Y CA -1.377 56.713 58.100 -0.018 0.000 1.164 746 Y CB 1.107 39.629 38.460 0.102 0.000 1.155 746 Y HN 0.782 nan 8.280 nan 0.000 0.478 747 W N 2.517 123.730 121.300 -0.145 0.000 2.874 747 W HA 0.626 5.255 4.660 -0.051 0.000 0.403 747 W C -1.937 174.488 176.519 -0.156 0.000 1.144 747 W CA -1.651 55.589 57.345 -0.175 0.000 1.175 747 W CB 0.207 29.647 29.460 -0.033 0.000 1.483 747 W HN 0.276 nan 8.180 nan 0.000 0.591 748 T N 2.275 116.853 114.554 0.040 0.000 2.753 748 T HA 0.230 4.549 4.350 -0.051 0.000 0.297 748 T C -0.335 174.178 174.700 -0.310 0.000 0.981 748 T CA 0.037 62.085 62.100 -0.086 0.000 0.956 748 T CB -0.056 68.763 68.868 -0.082 0.000 0.936 748 T HN 0.475 nan 8.240 nan 0.000 0.463 749 H N 2.081 120.866 119.070 -0.476 0.000 2.703 749 H HA 0.107 4.632 4.556 -0.051 0.000 0.377 749 H C 1.389 176.460 175.328 -0.427 0.000 1.392 749 H CA -0.097 55.537 56.048 -0.689 0.000 1.458 749 H CB 0.706 30.269 29.762 -0.332 0.000 1.529 749 H HN 0.674 nan 8.280 nan 0.000 0.619 750 E N -0.120 119.559 120.200 -0.869 0.000 2.267 750 E HA -0.161 4.158 4.350 -0.051 0.000 0.197 750 E C 0.627 176.993 176.600 -0.390 0.000 0.998 750 E CA 1.206 57.254 56.400 -0.586 0.000 0.830 750 E CB 0.060 29.404 29.700 -0.592 0.000 0.751 750 E HN 0.637 nan 8.360 nan 0.000 0.491 751 D N -0.558 119.619 120.400 -0.372 0.000 2.319 751 D HA 0.029 4.639 4.640 -0.051 0.000 0.230 751 D C 1.207 177.450 176.300 -0.096 0.000 1.094 751 D CA 0.566 54.462 54.000 -0.173 0.000 0.856 751 D CB 0.137 40.878 40.800 -0.099 0.000 0.915 751 D HN 0.178 nan 8.370 nan 0.000 0.517 752 G N -0.340 108.392 108.800 -0.114 0.000 2.148 752 G HA2 -0.253 3.676 3.960 -0.051 0.000 0.254 752 G HA3 -0.253 3.676 3.960 -0.051 0.000 0.254 752 G C 0.093 174.981 174.900 -0.020 0.000 0.981 752 G CA 0.344 45.404 45.100 -0.066 0.000 0.670 752 G HN 0.392 nan 8.290 nan 0.000 0.528 753 V N 1.151 121.071 119.914 0.010 0.000 2.472 753 V HA 0.644 4.733 4.120 -0.051 0.000 0.290 753 V C 0.659 176.808 176.094 0.091 0.000 1.037 753 V CA -0.940 61.402 62.300 0.069 0.000 0.908 753 V CB 1.710 33.598 31.823 0.108 0.000 0.985 753 V HN 0.398 nan 8.190 nan 0.000 0.454 754 L N 5.676 126.964 121.223 0.107 0.000 2.360 754 L HA 0.481 4.790 4.340 -0.051 0.000 0.276 754 L C 0.110 177.117 176.870 0.228 0.000 1.121 754 L CA 0.652 55.552 54.840 0.099 0.000 0.845 754 L CB 0.212 42.315 42.059 0.074 0.000 1.143 754 L HN 0.955 nan 8.230 nan 0.000 0.452 755 E N 3.882 124.237 120.200 0.259 0.000 2.412 755 E HA 0.517 4.837 4.350 -0.051 0.000 0.279 755 E C -1.817 175.036 176.600 0.422 0.000 0.984 755 E CA -1.049 55.583 56.400 0.386 0.000 0.788 755 E CB 1.385 31.298 29.700 0.356 0.000 1.277 755 E HN 0.404 nan 8.360 nan 0.000 0.455 756 L N 2.273 123.759 121.223 0.439 0.000 2.298 756 L HA 0.590 4.899 4.340 -0.051 0.000 0.284 756 L C -1.454 175.576 176.870 0.268 0.000 1.013 756 L CA -0.787 54.283 54.840 0.383 0.000 0.824 756 L CB 1.469 43.831 42.059 0.505 0.000 1.221 756 L HN 0.557 nan 8.230 nan 0.000 0.418 757 V N 4.935 124.903 119.914 0.089 0.000 2.680 757 V HA 0.775 4.864 4.120 -0.051 0.000 0.309 757 V C -0.583 175.373 176.094 -0.230 0.000 1.052 757 V CA 0.018 62.292 62.300 -0.044 0.000 0.908 757 V CB 2.230 34.009 31.823 -0.072 0.000 1.001 757 V HN 0.913 nan 8.190 nan 0.000 0.431 758 T N 6.882 121.252 114.554 -0.307 0.000 2.900 758 T HA 0.652 4.971 4.350 -0.051 0.000 0.295 758 T C -2.990 171.501 174.700 -0.349 0.000 1.044 758 T CA -1.715 60.043 62.100 -0.571 0.000 0.995 758 T CB 2.223 70.436 68.868 -1.092 0.000 1.072 758 T HN 0.569 nan 8.240 nan 0.000 0.473 759 P HA 0.263 nan 4.420 nan 0.000 0.268 759 P C -2.455 174.735 177.300 -0.184 0.000 1.205 759 P CA -0.987 61.990 63.100 -0.204 0.000 0.771 759 P CB 0.067 31.659 31.700 -0.181 0.000 0.858 760 P HA 0.090 nan 4.420 nan 0.000 0.274 760 P C -0.535 176.691 177.300 -0.124 0.000 1.246 760 P CA -0.214 62.818 63.100 -0.113 0.000 0.795 760 P CB 0.451 32.105 31.700 -0.078 0.000 1.006 761 L N 2.863 124.016 121.223 -0.116 0.000 2.451 761 L HA 0.102 4.411 4.340 -0.051 0.000 0.272 761 L C 0.964 177.759 176.870 -0.125 0.000 1.258 761 L CA 0.531 55.294 54.840 -0.128 0.000 1.132 761 L CB -2.398 39.591 42.059 -0.117 0.000 1.361 761 L HN 0.437 nan 8.230 nan 0.000 0.438 762 N N 0.232 118.846 118.700 -0.143 0.000 2.566 762 N HA 0.323 5.033 4.740 -0.051 0.000 0.299 762 N C 1.149 176.551 175.510 -0.179 0.000 1.277 762 N CA -0.287 52.678 53.050 -0.142 0.000 0.965 762 N CB -0.093 38.308 38.487 -0.143 0.000 1.142 762 N HN 0.145 nan 8.380 nan 0.000 0.596 763 G N -1.486 107.206 108.800 -0.181 0.000 3.061 763 G HA2 0.064 3.994 3.960 -0.051 0.000 0.208 763 G HA3 0.064 3.994 3.960 -0.051 0.000 0.208 763 G C 0.391 175.143 174.900 -0.246 0.000 1.175 763 G CA -0.070 44.913 45.100 -0.195 0.000 0.812 763 G HN 0.307 nan 8.290 nan 0.000 0.523 764 V N 0.659 120.393 119.914 -0.302 0.000 3.644 764 V HA 0.248 4.337 4.120 -0.051 0.000 0.267 764 V C 0.451 176.382 176.094 -0.271 0.000 1.277 764 V CA 0.251 62.338 62.300 -0.355 0.000 1.096 764 V CB 0.036 31.501 31.823 -0.598 0.000 0.828 764 V HN 0.175 nan 8.190 nan 0.000 0.446 765 I N 1.025 121.457 120.570 -0.230 0.000 2.412 765 I HA 0.336 4.475 4.170 -0.051 0.000 0.296 765 I C -0.227 175.781 176.117 -0.182 0.000 0.987 765 I CA -0.722 60.464 61.300 -0.189 0.000 1.180 765 I CB 1.601 39.496 38.000 -0.174 0.000 1.340 765 I HN -0.027 nan 8.210 nan 0.000 0.455 766 L N 8.234 129.371 121.223 -0.143 0.000 2.319 766 L HA 0.362 4.671 4.340 -0.051 0.000 0.280 766 L C -2.156 174.647 176.870 -0.111 0.000 1.099 766 L CA -1.417 53.348 54.840 -0.125 0.000 0.828 766 L CB 1.007 43.032 42.059 -0.057 0.000 1.150 766 L HN 0.267 nan 8.230 nan 0.000 0.442 767 P HA 0.116 nan 4.420 nan 0.000 0.256 767 P C 0.128 177.391 177.300 -0.062 0.000 1.688 767 P CA -0.198 62.842 63.100 -0.100 0.000 1.162 767 P CB 0.156 31.786 31.700 -0.116 0.000 1.870 768 G N 1.823 110.601 108.800 -0.037 0.000 2.353 768 G HA2 0.067 3.996 3.960 -0.051 0.000 0.239 768 G HA3 0.067 3.996 3.960 -0.051 0.000 0.239 768 G C 1.248 176.150 174.900 0.002 0.000 1.295 768 G CA -0.441 44.658 45.100 -0.001 0.000 0.884 768 G HN 0.204 nan 8.290 nan 0.000 0.537 769 V N 2.864 122.787 119.914 0.014 0.000 2.453 769 V HA -0.142 3.948 4.120 -0.051 0.000 0.247 769 V C 2.873 178.996 176.094 0.049 0.000 1.048 769 V CA 1.326 63.634 62.300 0.015 0.000 1.049 769 V CB -0.373 31.474 31.823 0.040 0.000 0.672 769 V HN 0.559 nan 8.190 nan 0.000 0.457 770 V N 0.328 120.279 119.914 0.062 0.000 2.427 770 V HA -0.222 3.867 4.120 -0.051 0.000 0.248 770 V C 2.549 178.648 176.094 0.008 0.000 1.051 770 V CA 2.169 64.477 62.300 0.013 0.000 1.048 770 V CB -0.848 30.953 31.823 -0.037 0.000 0.666 770 V HN 0.516 nan 8.190 nan 0.000 0.456 771 R N 0.256 120.811 120.500 0.090 0.000 2.094 771 R HA -0.292 4.018 4.340 -0.051 0.000 0.239 771 R C 2.420 178.816 176.300 0.160 0.000 1.137 771 R CA 2.396 58.633 56.100 0.229 0.000 0.943 771 R CB -0.337 30.044 30.300 0.134 0.000 0.850 771 R HN 0.453 nan 8.270 nan 0.000 0.433 772 Q N 0.407 120.233 119.800 0.044 0.000 2.124 772 Q HA -0.074 4.235 4.340 -0.051 0.000 0.202 772 Q C 1.982 177.972 176.000 -0.016 0.000 0.977 772 Q CA 2.408 58.215 55.803 0.005 0.000 0.850 772 Q CB -0.151 28.557 28.738 -0.050 0.000 0.901 772 Q HN 0.351 nan 8.270 nan 0.000 0.429 773 S N -0.125 115.520 115.700 -0.091 0.000 2.383 773 S HA -0.048 4.392 4.470 -0.051 0.000 0.227 773 S C 1.787 176.409 174.600 0.036 0.000 1.026 773 S CA 1.029 59.147 58.200 -0.138 0.000 0.981 773 S CB -0.231 62.858 63.200 -0.184 0.000 0.818 773 S HN 0.372 nan 8.310 nan 0.000 0.472 774 L N 0.891 122.041 121.223 -0.123 0.000 2.056 774 L HA -0.049 4.261 4.340 -0.051 0.000 0.207 774 L C 2.230 179.067 176.870 -0.056 0.000 1.078 774 L CA 0.983 55.598 54.840 -0.375 0.000 0.749 774 L CB -0.620 40.916 42.059 -0.872 0.000 0.901 774 L HN 0.290 nan 8.230 nan 0.000 0.433 775 L N -0.422 120.855 121.223 0.091 0.000 2.046 775 L HA -0.217 4.092 4.340 -0.051 0.000 0.208 775 L C 2.294 179.222 176.870 0.096 0.000 1.077 775 L CA 1.115 56.045 54.840 0.149 0.000 0.747 775 L CB -0.589 41.561 42.059 0.152 0.000 0.896 775 L HN 0.271 nan 8.230 nan 0.000 0.432 776 D N -0.362 120.112 120.400 0.123 0.000 2.117 776 D HA -0.229 4.380 4.640 -0.051 0.000 0.197 776 D C 2.143 178.494 176.300 0.086 0.000 0.987 776 D CA 1.323 55.423 54.000 0.166 0.000 0.829 776 D CB -0.107 40.913 40.800 0.367 0.000 0.961 776 D HN 0.261 nan 8.370 nan 0.000 0.460 777 M N 0.507 120.161 119.600 0.090 0.000 2.086 777 M HA -0.137 4.312 4.480 -0.051 0.000 0.261 777 M C 2.019 177.880 176.300 -0.732 0.000 1.067 777 M CA 1.684 56.877 55.300 -0.178 0.000 1.116 777 M CB 0.078 32.701 32.600 0.038 0.000 1.348 777 M HN 0.004 nan 8.290 nan 0.000 0.407 778 A N -0.434 122.074 122.820 -0.519 0.000 1.969 778 A HA -0.197 4.092 4.320 -0.051 0.000 0.218 778 A C 1.872 179.242 177.584 -0.356 0.000 1.169 778 A CA 1.578 53.242 52.037 -0.622 0.000 0.635 778 A CB -0.643 18.342 19.000 -0.025 0.000 0.810 778 A HN 0.674 nan 8.150 nan 0.000 0.445 779 Q N -1.087 118.615 119.800 -0.164 0.000 2.119 779 Q HA -0.101 4.208 4.340 -0.051 0.000 0.201 779 Q C 2.119 178.076 176.000 -0.073 0.000 0.972 779 Q CA 1.874 57.636 55.803 -0.067 0.000 0.847 779 Q CB -0.253 28.485 28.738 0.001 0.000 0.903 779 Q HN 0.631 nan 8.270 nan 0.000 0.433 780 T N -0.090 114.396 114.554 -0.113 0.000 2.788 780 T HA -0.162 4.157 4.350 -0.051 0.000 0.268 780 T C 0.961 175.701 174.700 0.066 0.000 1.044 780 T CA 1.098 63.173 62.100 -0.041 0.000 1.139 780 T CB -0.169 68.670 68.868 -0.049 0.000 0.867 780 T HN 0.399 nan 8.240 nan 0.000 0.454 781 W N 0.716 121.965 121.300 -0.086 0.000 2.378 781 W HA 0.227 4.856 4.660 -0.051 0.000 0.313 781 W C 2.081 178.513 176.519 -0.145 0.000 1.197 781 W CA 0.898 58.162 57.345 -0.135 0.000 1.304 781 W CB -1.356 27.971 29.460 -0.222 0.000 1.148 781 W HN 0.438 nan 8.180 nan 0.000 0.494 782 G N 0.415 109.242 108.800 0.045 0.000 2.198 782 G HA2 -0.324 3.605 3.960 -0.051 0.000 0.257 782 G HA3 -0.324 3.605 3.960 -0.051 0.000 0.257 782 G C 0.761 175.649 174.900 -0.020 0.000 1.042 782 G CA 0.533 45.629 45.100 -0.007 0.000 0.791 782 G HN 0.406 nan 8.290 nan 0.000 0.502 783 E N -1.423 118.708 120.200 -0.116 0.000 2.340 783 E HA 0.337 4.656 4.350 -0.051 0.000 0.194 783 E C 0.796 177.473 176.600 0.129 0.000 0.996 783 E CA 0.876 57.262 56.400 -0.025 0.000 0.869 783 E CB 0.278 29.974 29.700 -0.007 0.000 0.835 783 E HN 0.830 nan 8.360 nan 0.000 0.493 784 F N -1.821 118.262 119.950 0.221 0.000 2.711 784 F HA 0.471 4.967 4.527 -0.052 0.000 0.313 784 F C -0.600 175.325 175.800 0.209 0.000 1.141 784 F CA -1.616 56.519 58.000 0.225 0.000 0.941 784 F CB 0.884 40.071 39.000 0.311 0.000 1.349 784 F HN -0.426 nan 8.300 nan 0.000 0.464 785 R N 1.511 122.307 120.500 0.493 0.000 2.442 785 R HA 0.558 4.868 4.340 -0.051 0.000 0.291 785 R C -1.642 174.910 176.300 0.421 0.000 1.069 785 R CA -0.226 56.080 56.100 0.342 0.000 1.022 785 R CB 0.997 31.455 30.300 0.265 0.000 0.976 785 R HN 0.680 nan 8.270 nan 0.000 0.443 786 V N 5.656 125.744 119.914 0.290 0.000 2.378 786 V HA 0.406 4.495 4.120 -0.051 0.000 0.288 786 V C -0.422 175.780 176.094 0.180 0.000 1.016 786 V CA -0.620 61.846 62.300 0.278 0.000 0.840 786 V CB 1.641 33.596 31.823 0.221 0.000 0.994 786 V HN 0.513 nan 8.190 nan 0.000 0.431 787 V N 4.389 124.401 119.914 0.162 0.000 2.888 787 V HA 0.494 4.583 4.120 -0.051 0.000 0.309 787 V C -0.689 175.425 176.094 0.033 0.000 1.114 787 V CA -0.577 61.778 62.300 0.090 0.000 0.940 787 V CB 2.803 34.681 31.823 0.091 0.000 1.021 787 V HN 0.961 nan 8.190 nan 0.000 0.426 788 E N 4.853 125.054 120.200 0.002 0.000 2.113 788 E HA 0.660 4.980 4.350 -0.051 0.000 0.273 788 E C -0.570 176.006 176.600 -0.040 0.000 0.924 788 E CA -0.513 55.856 56.400 -0.052 0.000 0.764 788 E CB 1.854 31.518 29.700 -0.059 0.000 1.104 788 E HN 0.417 nan 8.360 nan 0.000 0.406 789 R N 1.729 122.195 120.500 -0.057 0.000 2.663 789 R HA 0.203 4.512 4.340 -0.051 0.000 0.267 789 R C -0.900 175.375 176.300 -0.041 0.000 1.038 789 R CA -0.520 55.561 56.100 -0.031 0.000 0.886 789 R CB 1.767 32.063 30.300 -0.007 0.000 1.249 789 R HN 0.681 nan 8.270 nan 0.000 0.463 790 T N 0.962 115.506 114.554 -0.017 0.000 2.918 790 T HA 0.442 4.761 4.350 -0.051 0.000 0.302 790 T C 0.502 175.212 174.700 0.018 0.000 1.045 790 T CA -0.277 61.814 62.100 -0.014 0.000 1.114 790 T CB 0.352 69.222 68.868 0.005 0.000 0.965 790 T HN 0.390 nan 8.240 nan 0.000 0.540 791 I N 2.655 123.226 120.570 0.001 0.000 2.498 791 I HA 0.426 4.565 4.170 -0.051 0.000 0.290 791 I C 0.499 176.639 176.117 0.038 0.000 1.032 791 I CA -0.961 60.360 61.300 0.035 0.000 1.073 791 I CB 2.460 40.412 38.000 -0.080 0.000 1.251 791 I HN 0.935 nan 8.210 nan 0.000 0.426 792 T N 2.112 116.715 114.554 0.082 0.000 2.940 792 T HA 0.362 4.682 4.350 -0.051 0.000 0.288 792 T C 0.926 175.652 174.700 0.043 0.000 1.033 792 T CA -0.878 61.258 62.100 0.060 0.000 1.033 792 T CB 1.855 70.760 68.868 0.062 0.000 1.079 792 T HN 0.359 nan 8.240 nan 0.000 0.496 793 M N 0.833 120.430 119.600 -0.004 0.000 2.149 793 M HA -0.031 4.418 4.480 -0.051 0.000 0.261 793 M C 2.126 178.410 176.300 -0.027 0.000 1.064 793 M CA 1.619 56.850 55.300 -0.116 0.000 1.102 793 M CB -1.256 31.157 32.600 -0.312 0.000 1.369 793 M HN 0.877 nan 8.290 nan 0.000 0.408 794 K N -0.034 120.390 120.400 0.039 0.000 2.032 794 K HA -0.211 4.078 4.320 -0.051 0.000 0.209 794 K C 1.916 178.562 176.600 0.077 0.000 1.048 794 K CA 1.565 57.890 56.287 0.063 0.000 0.927 794 K CB -0.021 32.508 32.500 0.049 0.000 0.712 794 K HN 0.427 nan 8.250 nan 0.000 0.441 795 Q N 0.266 120.131 119.800 0.108 0.000 2.119 795 Q HA -0.160 4.149 4.340 -0.051 0.000 0.201 795 Q C 2.117 178.269 176.000 0.253 0.000 0.972 795 Q CA 1.152 57.053 55.803 0.164 0.000 0.847 795 Q CB -0.037 28.860 28.738 0.265 0.000 0.903 795 Q HN 0.229 nan 8.270 nan 0.000 0.433 796 L N 0.312 121.679 121.223 0.241 0.000 2.072 796 L HA -0.112 4.197 4.340 -0.051 0.000 0.205 796 L C 1.931 178.893 176.870 0.154 0.000 1.079 796 L CA 1.378 56.366 54.840 0.247 0.000 0.752 796 L CB -0.352 41.753 42.059 0.076 0.000 0.906 796 L HN 0.200 nan 8.230 nan 0.000 0.436 797 L N -0.605 120.671 121.223 0.088 0.000 2.012 797 L HA -0.273 4.036 4.340 -0.051 0.000 0.210 797 L C 2.875 179.793 176.870 0.081 0.000 1.073 797 L CA 1.713 56.601 54.840 0.081 0.000 0.748 797 L CB -0.455 41.658 42.059 0.090 0.000 0.891 797 L HN 0.327 nan 8.230 nan 0.000 0.431 798 R N -0.132 120.412 120.500 0.072 0.000 2.073 798 R HA -0.193 4.116 4.340 -0.051 0.000 0.234 798 R C 2.214 178.535 176.300 0.035 0.000 1.134 798 R CA 1.600 57.724 56.100 0.041 0.000 0.952 798 R CB -0.298 30.012 30.300 0.017 0.000 0.850 798 R HN 0.379 nan 8.270 nan 0.000 0.433 799 A N 0.838 123.693 122.820 0.058 0.000 2.019 799 A HA -0.098 4.191 4.320 -0.051 0.000 0.219 799 A C 2.168 179.809 177.584 0.096 0.000 1.164 799 A CA 0.968 53.040 52.037 0.059 0.000 0.644 799 A CB -0.337 18.744 19.000 0.135 0.000 0.805 799 A HN 0.342 nan 8.150 nan 0.000 0.449 800 L N -0.989 120.298 121.223 0.108 0.000 2.072 800 L HA -0.122 4.188 4.340 -0.051 0.000 0.205 800 L C 2.540 179.451 176.870 0.069 0.000 1.079 800 L CA 1.222 56.117 54.840 0.091 0.000 0.752 800 L CB -0.444 41.666 42.059 0.085 0.000 0.906 800 L HN 0.449 nan 8.230 nan 0.000 0.436 801 E N 0.027 120.262 120.200 0.058 0.000 2.150 801 E HA -0.215 4.104 4.350 -0.051 0.000 0.193 801 E C 1.633 178.252 176.600 0.031 0.000 0.985 801 E CA 0.977 57.404 56.400 0.045 0.000 0.814 801 E CB 0.070 29.794 29.700 0.039 0.000 0.752 801 E HN 0.545 nan 8.360 nan 0.000 0.466 802 E N -0.597 119.617 120.200 0.024 0.000 2.474 802 E HA 0.047 4.366 4.350 -0.051 0.000 0.194 802 E C 0.858 177.465 176.600 0.012 0.000 1.041 802 E CA 0.255 56.659 56.400 0.006 0.000 0.874 802 E CB 0.567 30.256 29.700 -0.018 0.000 0.914 802 E HN 0.324 nan 8.360 nan 0.000 0.498 803 G N 1.985 110.805 108.800 0.033 0.000 2.160 803 G HA2 -0.355 3.574 3.960 -0.051 0.000 0.251 803 G HA3 -0.355 3.574 3.960 -0.051 0.000 0.251 803 G C 0.794 175.714 174.900 0.033 0.000 1.008 803 G CA 0.502 45.626 45.100 0.039 0.000 0.724 803 G HN 0.237 nan 8.290 nan 0.000 0.514 804 R N -1.029 119.492 120.500 0.035 0.000 2.297 804 R HA 0.280 4.589 4.340 -0.051 0.000 0.197 804 R C 0.952 177.314 176.300 0.104 0.000 0.943 804 R CA 0.382 56.496 56.100 0.023 0.000 1.038 804 R CB 0.452 30.724 30.300 -0.046 0.000 0.957 804 R HN 0.337 nan 8.270 nan 0.000 0.484 805 V N 1.051 121.056 119.914 0.152 0.000 2.465 805 V HA 0.168 4.257 4.120 -0.051 0.000 0.279 805 V C 0.941 177.097 176.094 0.102 0.000 1.045 805 V CA -0.077 62.342 62.300 0.199 0.000 0.938 805 V CB 1.619 33.554 31.823 0.187 0.000 0.986 805 V HN 0.225 nan 8.190 nan 0.000 0.467 806 R N 2.289 122.835 120.500 0.077 0.000 2.084 806 R HA 0.316 4.625 4.340 -0.051 0.000 0.209 806 R C -0.087 176.304 176.300 0.153 0.000 1.173 806 R CA 0.323 56.460 56.100 0.062 0.000 1.053 806 R CB 0.489 30.748 30.300 -0.067 0.000 0.948 806 R HN 0.708 nan 8.270 nan 0.000 0.460 807 E N 0.458 120.808 120.200 0.249 0.000 2.290 807 E HA 0.349 4.668 4.350 -0.051 0.000 0.274 807 E C -1.637 175.146 176.600 0.306 0.000 0.889 807 E CA -0.514 56.071 56.400 0.308 0.000 0.760 807 E CB 3.321 33.276 29.700 0.426 0.000 1.206 807 E HN -0.163 nan 8.360 nan 0.000 0.419 808 V N 3.677 123.740 119.914 0.248 0.000 2.555 808 V HA 0.677 4.766 4.120 -0.051 0.000 0.302 808 V C -0.808 175.481 176.094 0.326 0.000 1.038 808 V CA -0.706 61.686 62.300 0.152 0.000 0.887 808 V CB 0.647 32.483 31.823 0.022 0.000 0.991 808 V HN 0.640 nan 8.190 nan 0.000 0.434 809 F N 1.416 121.418 119.950 0.087 0.000 2.713 809 F HA 0.920 5.417 4.527 -0.051 0.000 0.311 809 F C -0.013 175.866 175.800 0.132 0.000 1.141 809 F CA -0.911 57.149 58.000 0.100 0.000 0.939 809 F CB 1.370 40.419 39.000 0.082 0.000 1.325 809 F HN 0.658 nan 8.300 nan 0.000 0.453 810 G N 0.135 109.151 108.800 0.361 0.000 2.417 810 G HA2 0.597 4.526 3.960 -0.051 0.000 0.334 810 G HA3 0.597 4.526 3.960 -0.051 0.000 0.334 810 G C -1.486 173.588 174.900 0.290 0.000 1.150 810 G CA -0.588 44.663 45.100 0.252 0.000 0.923 810 G HN 1.177 nan 8.290 nan 0.000 0.485 811 S N -0.501 115.340 115.700 0.235 0.000 2.536 811 S HA 0.935 5.374 4.470 -0.051 0.000 0.287 811 S C -0.216 174.447 174.600 0.105 0.000 1.101 811 S CA -0.053 58.247 58.200 0.167 0.000 0.950 811 S CB 2.116 65.426 63.200 0.183 0.000 1.056 811 S HN 2.015 nan 8.310 nan 0.000 0.481 812 G N 0.602 109.433 108.800 0.053 0.000 2.368 812 G HA2 0.429 4.358 3.960 -0.051 0.000 0.293 812 G HA3 0.429 4.358 3.960 -0.051 0.000 0.293 812 G C 0.107 175.019 174.900 0.021 0.000 1.467 812 G CA -0.100 45.025 45.100 0.042 0.000 0.804 812 G HN 0.602 nan 8.290 nan 0.000 0.535 813 T N 0.952 115.540 114.554 0.056 0.000 2.746 813 T HA -0.015 4.304 4.350 -0.051 0.000 0.267 813 T C 2.782 177.522 174.700 0.068 0.000 1.039 813 T CA 2.673 64.824 62.100 0.085 0.000 1.142 813 T CB -0.383 68.598 68.868 0.188 0.000 0.866 813 T HN 0.976 nan 8.240 nan 0.000 0.444 814 A N 1.410 124.224 122.820 -0.009 0.000 1.858 814 A HA 0.146 4.435 4.320 -0.051 0.000 0.216 814 A C 2.526 180.008 177.584 -0.170 0.000 1.190 814 A CA 1.934 53.867 52.037 -0.173 0.000 0.617 814 A CB -0.994 17.663 19.000 -0.571 0.000 0.827 814 A HN 0.522 nan 8.150 nan 0.000 0.443 815 A N -3.668 119.050 122.820 -0.170 0.000 2.095 815 A HA 0.254 4.544 4.320 -0.051 0.000 0.212 815 A C 1.383 178.925 177.584 -0.070 0.000 1.162 815 A CA 1.283 53.204 52.037 -0.193 0.000 0.753 815 A CB -0.040 18.841 19.000 -0.199 0.000 0.840 815 A HN 0.465 nan 8.150 nan 0.000 0.468 816 Q N -2.352 117.433 119.800 -0.025 0.000 2.061 816 Q HA -0.207 4.103 4.340 -0.051 0.000 0.228 816 Q C -0.079 175.926 176.000 0.009 0.000 2.768 816 Q CA 1.970 57.765 55.803 -0.013 0.000 0.546 816 Q CB -1.761 26.986 28.738 0.014 0.000 1.082 816 Q HN 0.654 nan 8.270 nan 0.000 0.476 817 V N 0.850 120.804 119.914 0.067 0.000 2.482 817 V HA 0.765 4.854 4.120 -0.051 0.000 0.295 817 V C -0.639 175.574 176.094 0.199 0.000 1.026 817 V CA -0.058 62.283 62.300 0.069 0.000 0.856 817 V CB 1.617 33.386 31.823 -0.091 0.000 1.001 817 V HN 0.542 nan 8.190 nan 0.000 0.424 818 A N 7.612 130.573 122.820 0.234 0.000 2.285 818 A HA 0.873 5.163 4.320 -0.051 0.000 0.310 818 A C -2.593 175.160 177.584 0.281 0.000 1.266 818 A CA -1.721 50.498 52.037 0.303 0.000 0.832 818 A CB 0.937 20.062 19.000 0.209 0.000 1.163 818 A HN 0.551 nan 8.150 nan 0.000 0.499 819 P HA 0.257 nan 4.420 nan 0.000 0.272 819 P C -0.472 176.949 177.300 0.202 0.000 1.223 819 P CA 0.046 63.261 63.100 0.191 0.000 0.784 819 P CB 1.202 32.948 31.700 0.077 0.000 0.923 820 V N 3.704 123.739 119.914 0.201 0.000 2.495 820 V HA 0.215 4.304 4.120 -0.051 0.000 0.298 820 V C 1.181 177.384 176.094 0.181 0.000 1.031 820 V CA -0.231 62.180 62.300 0.184 0.000 0.871 820 V CB 1.249 33.145 31.823 0.122 0.000 0.988 820 V HN 0.786 nan 8.190 nan 0.000 0.432 821 H N 3.692 122.771 119.070 0.015 0.000 3.205 821 H HA 0.372 4.897 4.556 -0.051 0.000 0.252 821 H C 0.476 175.764 175.328 -0.066 0.000 1.015 821 H CA -0.316 55.704 56.048 -0.047 0.000 1.192 821 H CB 0.774 30.555 29.762 0.032 0.000 1.474 821 H HN 0.513 nan 8.280 nan 0.000 0.484 822 R N 0.588 120.835 120.500 -0.422 0.000 2.604 822 R HA 0.592 4.901 4.340 -0.051 0.000 0.281 822 R C -1.768 174.450 176.300 -0.136 0.000 1.020 822 R CA -0.629 55.276 56.100 -0.325 0.000 0.899 822 R CB 1.993 32.010 30.300 -0.471 0.000 1.205 822 R HN 0.105 nan 8.270 nan 0.000 0.450 823 I N 4.604 125.130 120.570 -0.072 0.000 2.466 823 I HA 0.279 4.419 4.170 -0.051 0.000 0.289 823 I C -1.001 175.130 176.117 0.022 0.000 1.026 823 I CA -1.088 60.198 61.300 -0.024 0.000 1.078 823 I CB 2.012 39.997 38.000 -0.026 0.000 1.249 823 I HN 0.417 nan 8.210 nan 0.000 0.429 824 L N 8.484 129.729 121.223 0.036 0.000 2.257 824 L HA 0.415 4.724 4.340 -0.051 0.000 0.290 824 L C -1.452 175.503 176.870 0.143 0.000 1.044 824 L CA -0.140 54.740 54.840 0.067 0.000 0.810 824 L CB 0.411 42.492 42.059 0.036 0.000 1.193 824 L HN 0.501 nan 8.230 nan 0.000 0.425 825 Y N 4.783 125.080 120.300 -0.006 0.000 2.386 825 Y HA 0.318 4.836 4.550 -0.053 0.000 0.334 825 Y C 0.181 176.085 175.900 0.007 0.000 1.002 825 Y CA -1.022 57.076 58.100 -0.004 0.000 1.068 825 Y CB 1.118 39.583 38.460 0.008 0.000 1.203 825 Y HN 0.662 nan 8.280 nan 0.000 0.443 826 K N 6.341 126.490 120.400 -0.418 0.000 3.311 826 K HA -0.293 3.996 4.320 -0.051 0.000 0.270 826 K C -0.512 175.979 176.600 -0.181 0.000 0.927 826 K CA 1.339 57.379 56.287 -0.411 0.000 0.706 826 K CB -1.040 31.057 32.500 -0.671 0.000 1.418 826 K HN 1.017 nan 8.250 nan 0.000 0.459 827 D N -1.783 118.564 120.400 -0.088 0.000 2.978 827 D HA -0.192 4.417 4.640 -0.051 0.000 0.205 827 D C -0.244 176.049 176.300 -0.011 0.000 1.093 827 D CA 1.436 55.414 54.000 -0.037 0.000 1.006 827 D CB -0.305 40.471 40.800 -0.039 0.000 1.116 827 D HN 0.422 nan 8.370 nan 0.000 0.419 828 R N 1.134 121.635 120.500 0.002 0.000 2.407 828 R HA 0.399 4.708 4.340 -0.051 0.000 0.303 828 R C 0.370 176.708 176.300 0.063 0.000 0.981 828 R CA -0.602 55.519 56.100 0.035 0.000 0.905 828 R CB 0.708 31.038 30.300 0.050 0.000 1.099 828 R HN -0.016 nan 8.270 nan 0.000 0.459 829 N N 2.685 121.416 118.700 0.052 0.000 2.472 829 N HA 0.277 4.987 4.740 -0.051 0.000 0.277 829 N C -0.571 174.979 175.510 0.067 0.000 1.081 829 N CA -0.135 52.946 53.050 0.052 0.000 0.973 829 N CB 1.280 39.790 38.487 0.039 0.000 1.105 829 N HN 0.315 nan 8.380 nan 0.000 0.470 830 L N 2.665 123.924 121.223 0.060 0.000 2.343 830 L HA 0.239 4.548 4.340 -0.051 0.000 0.278 830 L C -0.173 176.724 176.870 0.044 0.000 0.996 830 L CA -0.828 54.050 54.840 0.063 0.000 0.831 830 L CB 1.217 43.309 42.059 0.054 0.000 1.232 830 L HN 0.488 nan 8.230 nan 0.000 0.413 831 H N 4.625 123.696 119.070 0.001 0.000 2.690 831 H HA 0.407 4.932 4.556 -0.051 0.000 0.314 831 H C -0.655 174.689 175.328 0.025 0.000 1.069 831 H CA -0.211 55.835 56.048 -0.004 0.000 1.436 831 H CB 0.776 30.547 29.762 0.015 0.000 1.462 831 H HN 0.308 nan 8.280 nan 0.000 0.511 832 I N 8.408 128.613 120.570 -0.609 0.000 2.339 832 I HA 0.179 4.318 4.170 -0.051 0.000 0.290 832 I C -1.942 173.870 176.117 -0.509 0.000 0.994 832 I CA -2.382 58.715 61.300 -0.339 0.000 1.191 832 I CB 1.795 39.708 38.000 -0.144 0.000 1.343 832 I HN 0.667 nan 8.210 nan 0.000 0.458 833 P HA 0.040 nan 4.420 nan 0.000 0.259 833 P C 0.961 178.288 177.300 0.045 0.000 1.480 833 P CA 0.192 63.282 63.100 -0.017 0.000 0.842 833 P CB -0.053 31.702 31.700 0.091 0.000 1.513 834 T N 0.317 114.889 114.554 0.029 0.000 2.635 834 T HA -0.169 4.150 4.350 -0.051 0.000 0.267 834 T C 1.859 176.606 174.700 0.078 0.000 1.040 834 T CA 1.552 63.703 62.100 0.085 0.000 1.156 834 T CB -0.374 68.558 68.868 0.107 0.000 0.863 834 T HN 0.072 nan 8.240 nan 0.000 0.430 835 M N 1.006 120.652 119.600 0.077 0.000 2.175 835 M HA 0.020 4.469 4.480 -0.051 0.000 0.264 835 M C 2.117 178.455 176.300 0.062 0.000 1.063 835 M CA 1.348 56.680 55.300 0.054 0.000 1.119 835 M CB -1.361 31.268 32.600 0.049 0.000 1.377 835 M HN 0.196 nan 8.290 nan 0.000 0.415 836 E N 0.461 120.722 120.200 0.100 0.000 2.338 836 E HA -0.068 4.251 4.350 -0.051 0.000 0.197 836 E C 0.961 177.602 176.600 0.068 0.000 1.007 836 E CA 0.570 57.024 56.400 0.091 0.000 0.849 836 E CB -0.250 29.528 29.700 0.130 0.000 0.774 836 E HN 0.430 nan 8.360 nan 0.000 0.506 837 N N -0.632 118.110 118.700 0.070 0.000 2.279 837 N HA 0.145 4.854 4.740 -0.051 0.000 0.226 837 N C 0.605 176.148 175.510 0.055 0.000 1.126 837 N CA 0.717 53.806 53.050 0.066 0.000 0.846 837 N CB 1.456 39.993 38.487 0.084 0.000 1.050 837 N HN 0.250 nan 8.380 nan 0.000 0.502 838 G N 1.417 110.237 108.800 0.033 0.000 2.793 838 G HA2 -0.175 3.755 3.960 -0.051 0.000 0.197 838 G HA3 -0.175 3.755 3.960 -0.051 0.000 0.197 838 G C -2.370 172.522 174.900 -0.014 0.000 2.112 838 G CA -0.594 44.512 45.100 0.009 0.000 1.556 838 G HN 0.235 nan 8.290 nan 0.000 0.534 839 P HA 0.302 nan 4.420 nan 0.000 0.279 839 P C 0.487 177.774 177.300 -0.021 0.000 1.318 839 P CA 0.333 63.431 63.100 -0.003 0.000 0.819 839 P CB 1.607 33.293 31.700 -0.024 0.000 0.927 840 E N 2.342 122.551 120.200 0.014 0.000 2.049 840 E HA -0.222 4.097 4.350 -0.051 0.000 0.198 840 E C 1.503 178.064 176.600 -0.066 0.000 1.007 840 E CA 1.087 57.483 56.400 -0.007 0.000 0.809 840 E CB -0.117 29.607 29.700 0.041 0.000 0.749 840 E HN 0.262 nan 8.360 nan 0.000 0.450 841 L N 0.857 122.025 121.223 -0.091 0.000 2.083 841 L HA -0.120 4.189 4.340 -0.051 0.000 0.209 841 L C 2.119 178.847 176.870 -0.236 0.000 1.083 841 L CA 1.416 56.105 54.840 -0.253 0.000 0.752 841 L CB -0.305 41.441 42.059 -0.521 0.000 0.899 841 L HN 0.257 nan 8.230 nan 0.000 0.433 842 I N -1.141 119.286 120.570 -0.238 0.000 2.142 842 I HA -0.345 3.795 4.170 -0.051 0.000 0.240 842 I C 2.343 178.389 176.117 -0.119 0.000 1.078 842 I CA 1.450 62.584 61.300 -0.278 0.000 1.343 842 I CB -0.329 37.475 38.000 -0.327 0.000 1.046 842 I HN 0.224 nan 8.210 nan 0.000 0.405 843 L N 0.125 121.285 121.223 -0.106 0.000 2.079 843 L HA -0.232 4.077 4.340 -0.051 0.000 0.210 843 L C 2.737 179.580 176.870 -0.046 0.000 1.081 843 L CA 1.291 56.087 54.840 -0.072 0.000 0.752 843 L CB -0.547 41.467 42.059 -0.074 0.000 0.896 843 L HN 0.218 nan 8.230 nan 0.000 0.433 844 R N -0.172 120.280 120.500 -0.080 0.000 2.075 844 R HA -0.162 4.147 4.340 -0.051 0.000 0.232 844 R C 2.350 178.681 176.300 0.052 0.000 1.126 844 R CA 1.541 57.589 56.100 -0.087 0.000 0.963 844 R CB -0.284 29.883 30.300 -0.222 0.000 0.858 844 R HN 0.192 nan 8.270 nan 0.000 0.435 845 F N 0.920 120.915 119.950 0.075 0.000 2.134 845 F HA -0.213 4.284 4.527 -0.050 0.000 0.299 845 F C 2.702 178.514 175.800 0.020 0.000 1.097 845 F CA 1.182 59.224 58.000 0.070 0.000 1.264 845 F CB -0.040 38.914 39.000 -0.076 0.000 1.001 845 F HN 0.150 nan 8.300 nan 0.000 0.479 846 Q N 0.189 120.092 119.800 0.172 0.000 2.096 846 Q HA -0.273 4.036 4.340 -0.051 0.000 0.204 846 Q C 2.139 178.188 176.000 0.083 0.000 0.982 846 Q CA 1.700 57.558 55.803 0.091 0.000 0.850 846 Q CB -0.258 28.505 28.738 0.042 0.000 0.901 846 Q HN 0.374 nan 8.270 nan 0.000 0.422 847 K N 0.997 121.440 120.400 0.071 0.000 2.002 847 K HA -0.172 4.118 4.320 -0.051 0.000 0.209 847 K C 1.807 178.460 176.600 0.088 0.000 1.048 847 K CA 1.431 57.751 56.287 0.056 0.000 0.930 847 K CB 0.128 32.640 32.500 0.020 0.000 0.714 847 K HN 0.156 nan 8.250 nan 0.000 0.438 848 E N 0.500 120.785 120.200 0.141 0.000 2.150 848 E HA -0.172 4.147 4.350 -0.051 0.000 0.193 848 E C 2.134 178.824 176.600 0.149 0.000 0.985 848 E CA 0.865 57.369 56.400 0.174 0.000 0.814 848 E CB -0.019 29.857 29.700 0.294 0.000 0.752 848 E HN 0.355 nan 8.360 nan 0.000 0.466 849 L N 0.865 122.168 121.223 0.133 0.000 2.027 849 L HA -0.168 4.142 4.340 -0.051 0.000 0.206 849 L C 2.458 179.306 176.870 -0.038 0.000 1.074 849 L CA 1.195 56.060 54.840 0.042 0.000 0.745 849 L CB -0.229 41.804 42.059 -0.042 0.000 0.898 849 L HN 0.025 nan 8.230 nan 0.000 0.433 850 K N -0.052 120.362 120.400 0.022 0.000 2.103 850 K HA -0.201 4.088 4.320 -0.051 0.000 0.207 850 K C 1.964 178.648 176.600 0.140 0.000 1.048 850 K CA 1.423 57.777 56.287 0.112 0.000 0.930 850 K CB -0.016 32.577 32.500 0.155 0.000 0.716 850 K HN 0.361 nan 8.250 nan 0.000 0.444 851 E N 0.357 120.612 120.200 0.093 0.000 2.106 851 E HA -0.146 4.173 4.350 -0.051 0.000 0.192 851 E C 1.982 178.629 176.600 0.079 0.000 0.984 851 E CA 0.946 57.400 56.400 0.091 0.000 0.806 851 E CB 0.002 29.749 29.700 0.078 0.000 0.750 851 E HN 0.306 nan 8.360 nan 0.000 0.458 852 I N 0.876 121.478 120.570 0.054 0.000 2.333 852 I HA -0.234 3.905 4.170 -0.051 0.000 0.246 852 I C 2.352 178.479 176.117 0.016 0.000 1.106 852 I CA 0.968 62.302 61.300 0.057 0.000 1.411 852 I CB -0.112 37.914 38.000 0.043 0.000 1.082 852 I HN 0.063 nan 8.210 nan 0.000 0.420 853 Q N -0.117 119.583 119.800 -0.166 0.000 2.119 853 Q HA -0.157 4.152 4.340 -0.051 0.000 0.201 853 Q C 1.120 176.801 176.000 -0.533 0.000 0.972 853 Q CA 1.519 56.979 55.803 -0.572 0.000 0.847 853 Q CB -0.003 27.871 28.738 -1.441 0.000 0.903 853 Q HN 0.544 nan 8.270 nan 0.000 0.433 854 Y N -0.782 119.437 120.300 -0.135 0.000 2.532 854 Y HA 0.248 4.767 4.550 -0.051 0.000 0.283 854 Y C 1.271 177.190 175.900 0.031 0.000 1.181 854 Y CA 0.111 58.201 58.100 -0.017 0.000 1.256 854 Y CB 0.576 39.030 38.460 -0.009 0.000 1.112 854 Y HN 0.186 nan 8.280 nan 0.000 0.521 855 G N 0.552 109.428 108.800 0.126 0.000 2.180 855 G HA2 -0.361 3.569 3.960 -0.051 0.000 0.263 855 G HA3 -0.361 3.569 3.960 -0.051 0.000 0.263 855 G C 1.092 176.055 174.900 0.105 0.000 0.989 855 G CA 0.893 46.063 45.100 0.117 0.000 0.692 855 G HN 0.565 nan 8.290 nan 0.000 0.526 856 I N -0.445 120.190 120.570 0.108 0.000 2.361 856 I HA -0.003 4.136 4.170 -0.051 0.000 0.251 856 I C 1.685 177.842 176.117 0.067 0.000 1.133 856 I CA 1.509 62.857 61.300 0.080 0.000 1.413 856 I CB 0.032 38.077 38.000 0.075 0.000 1.073 856 I HN 0.342 nan 8.210 nan 0.000 0.424 857 R N 1.062 121.609 120.500 0.078 0.000 2.561 857 R HA 0.606 4.916 4.340 -0.051 0.000 0.297 857 R C -0.945 175.412 176.300 0.095 0.000 0.969 857 R CA -0.641 55.504 56.100 0.075 0.000 0.879 857 R CB 1.523 31.871 30.300 0.080 0.000 1.178 857 R HN 0.000 nan 8.270 nan 0.000 0.445 858 A N 3.353 126.220 122.820 0.078 0.000 2.401 858 A HA 0.305 4.595 4.320 -0.051 0.000 0.259 858 A C -0.911 176.740 177.584 0.113 0.000 1.103 858 A CA 0.081 52.170 52.037 0.087 0.000 0.789 858 A CB 0.206 19.235 19.000 0.048 0.000 1.035 858 A HN 0.923 nan 8.150 nan 0.000 0.491 859 H N 0.092 119.172 119.070 0.016 0.000 3.046 859 H HA 0.329 4.854 4.556 -0.051 0.000 0.361 859 H C 0.693 176.042 175.328 0.035 0.000 1.235 859 H CA -0.229 55.797 56.048 -0.037 0.000 1.146 859 H CB 1.371 31.087 29.762 -0.077 0.000 1.859 859 H HN 0.673 nan 8.280 nan 0.000 0.548 860 E N 2.679 122.935 120.200 0.093 0.000 2.511 860 E HA -0.088 4.231 4.350 -0.051 0.000 0.196 860 E C 0.425 177.318 176.600 0.489 0.000 1.066 860 E CA 0.333 56.854 56.400 0.202 0.000 0.871 860 E CB 0.017 29.735 29.700 0.029 0.000 0.863 860 E HN 0.625 nan 8.360 nan 0.000 0.520 861 W N 0.920 122.473 121.300 0.423 0.000 2.584 861 W HA 0.158 4.788 4.660 -0.050 0.000 0.264 861 W C 0.660 177.298 176.519 0.200 0.000 1.264 861 W CA -0.059 57.431 57.345 0.241 0.000 1.306 861 W CB -0.197 29.217 29.460 -0.077 0.000 1.110 861 W HN -0.001 nan 8.180 nan 0.000 0.606 862 M N 0.056 119.932 119.600 0.461 0.000 2.188 862 M HA 0.168 4.617 4.480 -0.051 0.000 0.357 862 M C -0.823 175.714 176.300 0.395 0.000 1.204 862 M CA -1.137 54.367 55.300 0.339 0.000 1.095 862 M CB 0.157 32.917 32.600 0.266 0.000 1.604 862 M HN -0.200 nan 8.290 nan 0.000 0.464 863 F N 6.868 126.875 119.950 0.095 0.000 2.388 863 F HA 0.580 5.077 4.527 -0.050 0.000 0.358 863 F C -2.169 173.671 175.800 0.066 0.000 1.122 863 F CA -2.162 55.882 58.000 0.073 0.000 1.056 863 F CB 1.185 40.053 39.000 -0.220 0.000 1.155 863 F HN 0.326 nan 8.300 nan 0.000 0.461 864 P HA 0.188 nan 4.420 nan 0.000 0.284 864 P C -0.657 176.421 177.300 -0.370 0.000 1.253 864 P CA -0.064 62.891 63.100 -0.242 0.000 0.800 864 P CB 2.066 33.670 31.700 -0.159 0.000 0.961 865 V N 0.000 119.842 119.914 -0.120 0.000 2.409 865 V HA 0.000 4.089 4.120 -0.051 0.000 0.244 865 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 865 V CB 0.000 31.846 31.823 0.037 0.000 1.184 865 V HN 0.000 nan 8.190 nan 0.000 0.556