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 3lmh_1_A DATA FIRST_RESID 552 DATA SEQUENCE ISSETGEMGI LWEFDPIINK WIRLSMKLKV ERKPFAEGAL REAYHTVSLG DATA SEQUENCE VGTDENYPLX XXXXLFPPIE MISPISKNNE AMTQLKNGTK FVLKLYKKEX DATA SEQUENCE XXQASRELYF EDVKMQMVCR DWGNKFNQKK PPKKIEFLMS WVVELIDRSP DATA SEQUENCE XXNGQPILCS IEPLLVGEFK KNNSNYGAVL TNRSTPQAFS HFTYELSNKQ DATA SEQUENCE MIVVDIQGVD DLYTXPQIHT PDGKGFGLGN LGKAGINKFI TTHKCNAVCA DATA SEQUENCE LLDLDVKL 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 552 I HA 0.000 nan 4.170 nan 0.000 0.288 552 I C 0.000 176.121 176.117 0.006 0.000 1.063 552 I CA 0.000 61.303 61.300 0.004 0.000 1.566 552 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 553 S N -0.520 115.186 115.700 0.010 0.000 2.651 553 S HA 0.409 4.886 4.470 0.011 0.000 0.291 553 S C 1.052 175.659 174.600 0.012 0.000 1.141 553 S CA 0.134 58.340 58.200 0.010 0.000 1.027 553 S CB 1.943 65.149 63.200 0.011 0.000 1.043 553 S HN 0.189 nan 8.310 nan 0.000 0.530 554 S N 1.627 117.332 115.700 0.009 0.000 2.406 554 S HA -0.006 4.471 4.470 0.011 0.000 0.228 554 S C 0.654 175.261 174.600 0.011 0.000 1.020 554 S CA 0.597 58.803 58.200 0.009 0.000 0.965 554 S CB -0.406 62.798 63.200 0.007 0.000 0.798 554 S HN 0.872 nan 8.310 nan 0.000 0.488 555 E N 1.261 121.467 120.200 0.011 0.000 2.409 555 E HA 0.111 4.467 4.350 0.011 0.000 0.257 555 E C -0.679 175.929 176.600 0.013 0.000 1.150 555 E CA -0.116 56.290 56.400 0.011 0.000 0.942 555 E CB 0.048 29.754 29.700 0.010 0.000 0.979 555 E HN -0.151 nan 8.360 nan 0.000 0.447 556 T N 1.001 115.562 114.554 0.011 0.000 2.853 556 T HA 0.479 4.836 4.350 0.011 0.000 0.298 556 T C 0.028 174.735 174.700 0.012 0.000 0.978 556 T CA 0.480 62.586 62.100 0.011 0.000 1.152 556 T CB 0.512 69.385 68.868 0.008 0.000 0.914 556 T HN 0.641 nan 8.240 nan 0.000 0.539 557 G N 2.466 111.273 108.800 0.013 0.000 2.488 557 G HA2 0.549 4.516 3.960 0.011 0.000 0.301 557 G HA3 0.549 4.516 3.960 0.011 0.000 0.301 557 G C -1.698 173.208 174.900 0.011 0.000 1.339 557 G CA -0.947 44.161 45.100 0.013 0.000 0.803 557 G HN 0.696 nan 8.290 nan 0.000 0.482 558 E N -0.500 119.704 120.200 0.007 0.000 2.202 558 E HA 0.675 5.031 4.350 0.011 0.000 0.272 558 E C -0.360 176.238 176.600 -0.003 0.000 0.951 558 E CA -0.999 55.400 56.400 -0.001 0.000 0.813 558 E CB 1.639 31.330 29.700 -0.014 0.000 1.151 558 E HN 0.244 nan 8.360 nan 0.000 0.398 559 M N 1.508 121.097 119.600 -0.018 0.000 2.288 559 M HA 0.461 4.948 4.480 0.011 0.000 0.334 559 M C 0.254 176.500 176.300 -0.090 0.000 1.150 559 M CA -0.236 55.037 55.300 -0.045 0.000 1.118 559 M CB 1.119 33.690 32.600 -0.049 0.000 1.501 559 M HN 0.844 nan 8.290 nan 0.000 0.462 560 G N 2.080 110.816 108.800 -0.107 0.000 2.659 560 G HA2 0.654 4.621 3.960 0.011 0.000 0.296 560 G HA3 0.654 4.621 3.960 0.011 0.000 0.296 560 G C -1.217 173.586 174.900 -0.162 0.000 1.369 560 G CA -0.568 44.463 45.100 -0.114 0.000 0.937 560 G HN 0.505 nan 8.290 nan 0.000 0.485 561 I N 1.473 121.955 120.570 -0.146 0.000 2.325 561 I HA 0.317 4.493 4.170 0.011 0.000 0.291 561 I C -0.298 175.782 176.117 -0.062 0.000 1.019 561 I CA -0.681 60.528 61.300 -0.152 0.000 1.302 561 I CB 0.990 38.928 38.000 -0.103 0.000 1.401 561 I HN 0.303 nan 8.210 nan 0.000 0.485 562 L N 7.930 129.071 121.223 -0.136 0.000 2.322 562 L HA 0.550 4.897 4.340 0.011 0.000 0.281 562 L C -1.690 175.203 176.870 0.038 0.000 1.014 562 L CA -0.134 54.706 54.840 0.000 0.000 0.815 562 L CB 1.351 43.357 42.059 -0.088 0.000 1.247 562 L HN 0.427 nan 8.230 nan 0.000 0.421 563 W N 4.258 125.746 121.300 0.313 0.000 2.600 563 W HA 0.563 5.229 4.660 0.011 0.000 0.325 563 W C -0.470 176.495 176.519 0.744 0.000 1.034 563 W CA -0.403 57.251 57.345 0.514 0.000 1.226 563 W CB 1.523 31.295 29.460 0.520 0.000 1.379 563 W HN 0.508 nan 8.180 nan 0.000 0.466 564 E N 3.200 123.951 120.200 0.918 0.000 2.187 564 E HA 0.385 4.742 4.350 0.011 0.000 0.268 564 E C -1.620 175.235 176.600 0.425 0.000 0.896 564 E CA -0.943 55.853 56.400 0.660 0.000 0.766 564 E CB 1.347 31.375 29.700 0.547 0.000 1.142 564 E HN 0.313 nan 8.360 nan 0.000 0.408 565 F N 3.682 123.516 119.950 -0.195 0.000 2.404 565 F HA 0.306 4.839 4.527 0.011 0.000 0.345 565 F C -0.504 175.084 175.800 -0.353 0.000 1.110 565 F CA -0.681 56.880 58.000 -0.732 0.000 1.130 565 F CB 1.235 39.388 39.000 -1.412 0.000 1.129 565 F HN 0.356 nan 8.300 nan 0.000 0.500 566 D N 8.234 128.002 120.400 -1.053 0.000 2.461 566 D HA 0.358 5.005 4.640 0.011 0.000 0.240 566 D C -2.120 173.582 176.300 -0.998 0.000 1.094 566 D CA -2.541 51.024 54.000 -0.724 0.000 0.868 566 D CB 1.829 42.405 40.800 -0.374 0.000 1.062 566 D HN 0.196 nan 8.370 nan 0.000 0.530 567 P HA -0.056 nan 4.420 nan 0.000 0.218 567 P C 1.665 178.809 177.300 -0.260 0.000 1.148 567 P CA 0.527 63.379 63.100 -0.414 0.000 0.822 567 P CB 0.478 32.140 31.700 -0.064 0.000 0.784 568 I N -0.460 119.977 120.570 -0.222 0.000 2.546 568 I HA -0.134 4.043 4.170 0.011 0.000 0.255 568 I C 1.715 177.752 176.117 -0.133 0.000 1.163 568 I CA 1.140 62.357 61.300 -0.137 0.000 1.457 568 I CB -0.036 37.903 38.000 -0.102 0.000 1.092 568 I HN -0.130 nan 8.210 nan 0.000 0.434 569 I N -2.878 117.580 120.570 -0.187 0.000 3.956 569 I HA 0.252 4.429 4.170 0.011 0.000 0.333 569 I C 0.716 176.740 176.117 -0.155 0.000 1.302 569 I CA -0.068 61.147 61.300 -0.141 0.000 1.122 569 I CB -0.127 37.804 38.000 -0.114 0.000 1.013 569 I HN 0.133 nan 8.210 nan 0.000 0.405 570 N N 2.524 121.067 118.700 -0.261 0.000 2.740 570 N HA -0.178 4.568 4.740 0.011 0.000 0.248 570 N C -1.066 174.368 175.510 -0.128 0.000 1.062 570 N CA 0.843 53.783 53.050 -0.182 0.000 0.704 570 N CB -0.512 37.985 38.487 0.016 0.000 0.968 570 N HN 0.508 nan 8.380 nan 0.000 0.547 571 K N -0.111 120.077 120.400 -0.354 0.000 2.469 571 K HA 0.306 4.633 4.320 0.011 0.000 0.254 571 K C -0.527 175.985 176.600 -0.147 0.000 0.939 571 K CA -0.452 55.786 56.287 -0.082 0.000 0.812 571 K CB 0.715 33.212 32.500 -0.006 0.000 1.301 571 K HN 0.092 nan 8.250 nan 0.000 0.433 572 W N 2.181 123.635 121.300 0.256 0.000 2.261 572 W HA 0.408 5.074 4.660 0.011 0.000 0.323 572 W C 0.432 177.122 176.519 0.285 0.000 1.243 572 W CA -0.328 57.255 57.345 0.397 0.000 1.210 572 W CB 0.441 30.232 29.460 0.550 0.000 1.149 572 W HN 0.272 nan 8.180 nan 0.000 0.562 573 I N 3.478 124.356 120.570 0.514 0.000 2.362 573 I HA 0.321 4.498 4.170 0.011 0.000 0.289 573 I C 0.102 176.353 176.117 0.222 0.000 0.994 573 I CA -1.074 60.393 61.300 0.279 0.000 1.158 573 I CB 1.252 39.360 38.000 0.180 0.000 1.315 573 I HN 0.286 nan 8.210 nan 0.000 0.451 574 R N 7.163 127.648 120.500 -0.026 0.000 2.294 574 R HA 0.765 5.111 4.340 0.011 0.000 0.319 574 R C -1.340 174.817 176.300 -0.238 0.000 0.984 574 R CA -0.320 55.540 56.100 -0.401 0.000 0.861 574 R CB 0.848 30.734 30.300 -0.691 0.000 1.104 574 R HN 0.620 nan 8.270 nan 0.000 0.451 575 L N 1.355 122.434 121.223 -0.241 0.000 2.194 575 L HA 0.573 4.920 4.340 0.011 0.000 0.248 575 L C -0.418 176.374 176.870 -0.130 0.000 1.071 575 L CA -0.979 53.785 54.840 -0.126 0.000 0.901 575 L CB 2.308 44.324 42.059 -0.072 0.000 1.497 575 L HN 0.703 nan 8.230 nan 0.000 0.442 576 S N 0.256 115.920 115.700 -0.060 0.000 2.638 576 S HA 0.930 5.406 4.470 0.011 0.000 0.302 576 S C -0.705 173.862 174.600 -0.056 0.000 1.096 576 S CA -0.704 57.472 58.200 -0.041 0.000 0.953 576 S CB 2.151 65.404 63.200 0.089 0.000 1.107 576 S HN 0.677 nan 8.310 nan 0.000 0.503 577 M N -0.084 119.480 119.600 -0.058 0.000 2.683 577 M HA 0.649 5.135 4.480 0.011 0.000 0.274 577 M C -1.684 174.605 176.300 -0.018 0.000 1.272 577 M CA -0.846 54.422 55.300 -0.054 0.000 0.833 577 M CB 1.994 34.529 32.600 -0.109 0.000 1.708 577 M HN 0.708 nan 8.290 nan 0.000 0.463 578 K N 1.901 122.302 120.400 0.003 0.000 2.259 578 K HA 0.789 5.116 4.320 0.011 0.000 0.252 578 K C -1.925 174.710 176.600 0.058 0.000 0.936 578 K CA -0.709 55.593 56.287 0.024 0.000 0.810 578 K CB 1.779 34.294 32.500 0.026 0.000 1.143 578 K HN 0.730 nan 8.250 nan 0.000 0.427 579 L N 0.331 121.596 121.223 0.071 0.000 2.359 579 L HA 0.708 5.055 4.340 0.011 0.000 0.256 579 L C -1.397 175.500 176.870 0.045 0.000 1.026 579 L CA -0.908 53.999 54.840 0.112 0.000 0.828 579 L CB 1.491 43.683 42.059 0.221 0.000 1.406 579 L HN 0.441 nan 8.230 nan 0.000 0.413 580 K N 0.967 121.377 120.400 0.018 0.000 2.535 580 K HA 0.719 5.046 4.320 0.011 0.000 0.253 580 K C -1.713 174.861 176.600 -0.043 0.000 0.953 580 K CA -0.557 55.725 56.287 -0.009 0.000 0.863 580 K CB 1.630 34.130 32.500 -0.001 0.000 1.111 580 K HN 0.723 nan 8.250 nan 0.000 0.431 581 V N 3.801 123.691 119.914 -0.040 0.000 2.483 581 V HA 0.424 4.551 4.120 0.011 0.000 0.295 581 V C -0.445 175.663 176.094 0.024 0.000 1.035 581 V CA -0.480 61.797 62.300 -0.038 0.000 0.896 581 V CB 1.312 33.081 31.823 -0.089 0.000 0.986 581 V HN 0.919 nan 8.190 nan 0.000 0.447 582 E N 4.557 124.817 120.200 0.100 0.000 2.415 582 E HA 0.080 4.437 4.350 0.011 0.000 0.262 582 E C 1.053 177.775 176.600 0.203 0.000 1.038 582 E CA 0.148 56.636 56.400 0.146 0.000 0.921 582 E CB 0.727 30.541 29.700 0.189 0.000 0.950 582 E HN 0.752 nan 8.360 nan 0.000 0.438 583 R N 1.831 122.419 120.500 0.147 0.000 2.115 583 R HA 0.006 4.353 4.340 0.011 0.000 0.230 583 R C 0.260 176.713 176.300 0.256 0.000 1.111 583 R CA 0.882 57.071 56.100 0.149 0.000 0.976 583 R CB 0.093 30.444 30.300 0.085 0.000 0.870 583 R HN 0.079 nan 8.270 nan 0.000 0.445 584 K N 1.973 122.496 120.400 0.206 0.000 2.207 584 K HA 0.398 4.725 4.320 0.011 0.000 0.255 584 K C -2.447 174.109 176.600 -0.073 0.000 0.941 584 K CA -2.758 53.593 56.287 0.107 0.000 0.825 584 K CB 1.861 34.389 32.500 0.047 0.000 1.119 584 K HN 0.002 nan 8.250 nan 0.000 0.430 585 P HA 0.080 nan 4.420 nan 0.000 0.271 585 P C 0.248 177.337 177.300 -0.353 0.000 1.218 585 P CA -0.171 62.415 63.100 -0.856 0.000 0.780 585 P CB 0.261 31.383 31.700 -0.964 0.000 0.901 586 F N 0.025 119.732 119.950 -0.406 0.000 2.746 586 F HA 0.653 5.185 4.527 0.009 0.000 0.297 586 F C 0.280 175.940 175.800 -0.234 0.000 1.113 586 F CA -0.402 57.440 58.000 -0.264 0.000 1.367 586 F CB 0.135 38.952 39.000 -0.305 0.000 1.111 586 F HN 0.409 nan 8.300 nan 0.000 0.590 587 A N 0.731 123.064 122.820 -0.811 0.000 2.608 587 A HA 0.642 4.969 4.320 0.011 0.000 0.292 587 A C -1.413 175.850 177.584 -0.534 0.000 1.066 587 A CA -0.619 51.056 52.037 -0.602 0.000 0.676 587 A CB 1.103 19.687 19.000 -0.693 0.000 1.277 587 A HN 0.467 nan 8.150 nan 0.000 0.413 588 E N 0.457 120.445 120.200 -0.354 0.000 2.340 588 E HA 0.710 5.067 4.350 0.011 0.000 0.273 588 E C 0.108 176.575 176.600 -0.221 0.000 0.891 588 E CA -0.543 55.688 56.400 -0.282 0.000 0.757 588 E CB 1.907 31.482 29.700 -0.207 0.000 1.231 588 E HN 1.004 nan 8.360 nan 0.000 0.439 589 G N 0.565 109.248 108.800 -0.195 0.000 2.890 589 G HA2 0.501 4.468 3.960 0.011 0.000 0.189 589 G HA3 0.501 4.468 3.960 0.011 0.000 0.189 589 G C 0.653 175.498 174.900 -0.092 0.000 1.342 589 G CA -0.308 44.710 45.100 -0.136 0.000 1.026 589 G HN 0.621 nan 8.290 nan 0.000 0.579 590 A N -0.964 121.821 122.820 -0.058 0.000 1.845 590 A HA 0.082 4.409 4.320 0.011 0.000 0.215 590 A C 2.201 179.771 177.584 -0.023 0.000 1.195 590 A CA 1.626 53.646 52.037 -0.029 0.000 0.616 590 A CB -0.581 18.416 19.000 -0.005 0.000 0.832 590 A HN 0.390 nan 8.150 nan 0.000 0.443 591 L N -2.330 118.874 121.223 -0.030 0.000 2.609 591 L HA 0.248 4.594 4.340 0.011 0.000 0.230 591 L C 0.830 177.645 176.870 -0.091 0.000 1.087 591 L CA -0.076 54.775 54.840 0.017 0.000 0.874 591 L CB 0.061 42.214 42.059 0.157 0.000 1.114 591 L HN 0.169 nan 8.230 nan 0.000 0.488 592 R N 0.016 120.390 120.500 -0.211 0.000 2.854 592 R HA 0.557 4.904 4.340 0.011 0.000 0.271 592 R C -0.829 175.350 176.300 -0.201 0.000 0.994 592 R CA -0.671 55.257 56.100 -0.286 0.000 0.945 592 R CB 2.166 32.188 30.300 -0.462 0.000 1.194 592 R HN -0.059 nan 8.270 nan 0.000 0.476 593 E N 0.394 120.503 120.200 -0.153 0.000 2.212 593 E HA 0.519 4.876 4.350 0.011 0.000 0.268 593 E C -1.215 175.240 176.600 -0.242 0.000 0.902 593 E CA -0.812 55.449 56.400 -0.231 0.000 0.779 593 E CB 2.299 31.881 29.700 -0.197 0.000 1.172 593 E HN 0.578 nan 8.360 nan 0.000 0.409 594 A N 2.936 125.440 122.820 -0.526 0.000 2.305 594 A HA 0.608 4.935 4.320 0.011 0.000 0.322 594 A C -1.507 175.676 177.584 -0.669 0.000 1.187 594 A CA -0.359 51.360 52.037 -0.531 0.000 0.825 594 A CB 0.352 18.855 19.000 -0.829 0.000 1.164 594 A HN 0.596 nan 8.150 nan 0.000 0.498 595 Y N 1.489 121.711 120.300 -0.131 0.000 2.391 595 Y HA 0.320 4.878 4.550 0.012 0.000 0.341 595 Y C 0.368 176.359 175.900 0.152 0.000 0.965 595 Y CA -0.663 57.464 58.100 0.045 0.000 1.067 595 Y CB 1.441 39.902 38.460 0.002 0.000 1.199 595 Y HN 0.668 nan 8.280 nan 0.000 0.450 596 H N 2.348 121.656 119.070 0.396 0.000 2.928 596 H HA 0.221 4.784 4.556 0.010 0.000 0.338 596 H C -0.357 174.927 175.328 -0.073 0.000 1.047 596 H CA 0.440 56.517 56.048 0.047 0.000 1.435 596 H CB 0.800 30.503 29.762 -0.098 0.000 1.428 596 H HN 0.628 nan 8.280 nan 0.000 0.590 597 T N 2.660 117.103 114.554 -0.185 0.000 2.903 597 T HA 0.386 4.743 4.350 0.011 0.000 0.299 597 T C -0.253 174.131 174.700 -0.527 0.000 1.093 597 T CA -0.720 61.097 62.100 -0.473 0.000 1.002 597 T CB 2.072 70.373 68.868 -0.946 0.000 1.127 597 T HN 0.218 nan 8.240 nan 0.000 0.488 598 V N 1.723 121.472 119.914 -0.275 0.000 2.555 598 V HA 0.629 4.756 4.120 0.011 0.000 0.302 598 V C 0.294 176.478 176.094 0.150 0.000 1.038 598 V CA -0.804 61.466 62.300 -0.050 0.000 0.887 598 V CB 1.991 33.808 31.823 -0.011 0.000 0.991 598 V HN 0.981 nan 8.190 nan 0.000 0.434 599 S N 3.406 119.325 115.700 0.366 0.000 2.548 599 S HA 0.411 4.888 4.470 0.011 0.000 0.277 599 S C 0.005 174.682 174.600 0.128 0.000 1.315 599 S CA -0.340 58.052 58.200 0.321 0.000 1.050 599 S CB 0.481 63.795 63.200 0.190 0.000 0.918 599 S HN 0.523 nan 8.310 nan 0.000 0.497 600 L N 4.827 126.103 121.223 0.088 0.000 3.017 600 L HA 0.511 4.858 4.340 0.011 0.000 0.255 600 L C 0.875 177.758 176.870 0.021 0.000 1.247 600 L CA 0.798 55.665 54.840 0.045 0.000 1.038 600 L CB -0.013 42.069 42.059 0.038 0.000 1.380 600 L HN 1.049 nan 8.230 nan 0.000 0.548 601 G N -1.173 107.631 108.800 0.006 0.000 2.587 601 G HA2 0.047 4.013 3.960 0.011 0.000 0.686 601 G HA3 0.047 4.013 3.960 0.011 0.000 0.686 601 G C -1.353 173.519 174.900 -0.046 0.000 1.236 601 G CA -0.811 44.276 45.100 -0.020 0.000 0.820 601 G HN -0.129 nan 8.290 nan 0.000 0.645 602 V N 1.261 121.138 119.914 -0.062 0.000 2.540 602 V HA 0.935 5.062 4.120 0.011 0.000 0.302 602 V C 1.016 177.083 176.094 -0.045 0.000 1.035 602 V CA 0.569 62.821 62.300 -0.080 0.000 0.873 602 V CB 1.371 33.120 31.823 -0.122 0.000 0.992 602 V HN 1.903 nan 8.190 nan 0.000 0.428 603 G N 2.234 111.014 108.800 -0.033 0.000 3.086 603 G HA2 0.706 4.672 3.960 0.011 0.000 0.282 603 G HA3 0.706 4.672 3.960 0.011 0.000 0.282 603 G C -0.245 174.646 174.900 -0.014 0.000 1.343 603 G CA 0.050 45.141 45.100 -0.015 0.000 0.895 603 G HN 0.758 nan 8.290 nan 0.000 0.557 604 T N -2.006 112.544 114.554 -0.007 0.000 2.847 604 T HA 0.367 4.723 4.350 0.011 0.000 0.279 604 T C 0.561 175.269 174.700 0.013 0.000 0.984 604 T CA 0.411 62.505 62.100 -0.011 0.000 0.988 604 T CB 1.611 70.468 68.868 -0.018 0.000 1.040 604 T HN 0.518 nan 8.240 nan 0.000 0.528 605 D N -0.598 119.801 120.400 -0.000 0.000 2.325 605 D HA -0.066 4.580 4.640 0.011 0.000 0.225 605 D C 1.382 177.698 176.300 0.026 0.000 1.096 605 D CA 0.047 54.077 54.000 0.050 0.000 0.844 605 D CB -0.303 40.469 40.800 -0.047 0.000 0.925 605 D HN 0.918 nan 8.370 nan 0.000 0.513 606 E N 1.362 121.543 120.200 -0.032 0.000 2.160 606 E HA -0.272 4.085 4.350 0.011 0.000 0.195 606 E C 0.913 177.430 176.600 -0.139 0.000 0.991 606 E CA 1.053 57.413 56.400 -0.067 0.000 0.810 606 E CB -0.792 28.871 29.700 -0.061 0.000 0.742 606 E HN 0.356 nan 8.360 nan 0.000 0.466 607 N N -0.642 117.887 118.700 -0.286 0.000 2.515 607 N HA -0.035 4.712 4.740 0.011 0.000 0.185 607 N C -0.444 174.671 175.510 -0.659 0.000 1.109 607 N CA 0.284 53.017 53.050 -0.528 0.000 0.903 607 N CB 0.112 38.140 38.487 -0.766 0.000 0.969 607 N HN 0.239 nan 8.380 nan 0.000 0.450 608 Y N 0.875 121.160 120.300 -0.025 0.000 2.638 608 Y HA 0.318 4.874 4.550 0.012 0.000 0.367 608 Y C -2.190 173.702 175.900 -0.013 0.000 1.001 608 Y CA -2.383 55.707 58.100 -0.017 0.000 1.133 608 Y CB 0.286 38.733 38.460 -0.023 0.000 1.199 608 Y HN -0.057 nan 8.280 nan 0.000 0.642 609 P HA -0.029 nan 4.420 nan 0.000 0.266 609 P C 0.402 177.747 177.300 0.076 0.000 1.195 609 P CA 0.173 63.304 63.100 0.052 0.000 0.768 609 P CB 1.528 33.244 31.700 0.026 0.000 0.838 617 F N 7.126 126.931 119.950 -0.241 0.000 2.557 617 F HA 0.814 5.347 4.527 0.011 0.000 0.316 617 F C -2.278 172.991 175.800 -0.886 0.000 1.141 617 F CA -1.610 56.127 58.000 -0.439 0.000 0.922 617 F CB 2.170 40.949 39.000 -0.368 0.000 1.194 617 F HN 0.330 nan 8.300 nan 0.000 0.443 618 P HA 0.171 nan 4.420 nan 0.000 0.270 618 P C -2.785 174.082 177.300 -0.721 0.000 1.223 618 P CA -1.073 60.991 63.100 -1.727 0.000 0.785 618 P CB 0.000 30.794 31.700 -1.511 0.000 0.923 619 P HA 0.063 nan 4.420 nan 0.000 0.272 619 P C 1.135 178.379 177.300 -0.092 0.000 1.230 619 P CA -0.247 62.746 63.100 -0.178 0.000 0.788 619 P CB 0.634 32.273 31.700 -0.102 0.000 0.949 620 I N 1.712 122.266 120.570 -0.026 0.000 2.248 620 I HA -0.271 3.905 4.170 0.011 0.000 0.248 620 I C 2.087 178.225 176.117 0.036 0.000 1.107 620 I CA 1.677 62.989 61.300 0.020 0.000 1.373 620 I CB -0.668 37.348 38.000 0.026 0.000 1.055 620 I HN 0.434 nan 8.210 nan 0.000 0.418 621 E N -0.524 119.690 120.200 0.023 0.000 2.418 621 E HA -0.192 4.165 4.350 0.011 0.000 0.197 621 E C 1.545 178.182 176.600 0.061 0.000 1.026 621 E CA 0.798 57.220 56.400 0.036 0.000 0.862 621 E CB -0.416 29.299 29.700 0.026 0.000 0.799 621 E HN 0.438 nan 8.360 nan 0.000 0.518 622 M N 0.739 120.382 119.600 0.072 0.000 2.371 622 M HA 0.339 4.826 4.480 0.011 0.000 0.246 622 M C 0.371 176.831 176.300 0.267 0.000 1.103 622 M CA -0.023 55.372 55.300 0.159 0.000 1.010 622 M CB 0.185 32.870 32.600 0.142 0.000 1.457 622 M HN -0.008 nan 8.290 nan 0.000 0.486 623 I N -0.255 120.436 120.570 0.202 0.000 2.404 623 I HA 0.184 4.361 4.170 0.011 0.000 0.293 623 I C 0.553 176.770 176.117 0.167 0.000 0.992 623 I CA -0.638 60.820 61.300 0.263 0.000 1.149 623 I CB 1.946 40.099 38.000 0.255 0.000 1.315 623 I HN -0.094 nan 8.210 nan 0.000 0.446 624 S N 7.312 123.109 115.700 0.162 0.000 2.533 624 S HA 0.216 4.692 4.470 0.011 0.000 0.282 624 S C -1.028 173.614 174.600 0.070 0.000 1.304 624 S CA -1.055 57.198 58.200 0.089 0.000 1.063 624 S CB 0.719 63.960 63.200 0.070 0.000 0.881 624 S HN 0.504 nan 8.310 nan 0.000 0.493 625 P HA 0.154 nan 4.420 nan 0.000 0.229 625 P C -0.155 177.158 177.300 0.021 0.000 1.160 625 P CA 0.701 63.820 63.100 0.032 0.000 0.777 625 P CB 0.076 31.791 31.700 0.024 0.000 0.814 626 I N 0.029 120.612 120.570 0.021 0.000 2.509 626 I HA 0.161 4.338 4.170 0.011 0.000 0.293 626 I C 0.554 176.682 176.117 0.018 0.000 1.020 626 I CA -0.477 60.831 61.300 0.013 0.000 1.088 626 I CB 2.235 40.240 38.000 0.009 0.000 1.267 626 I HN -0.223 nan 8.210 nan 0.000 0.430 627 S N 3.058 118.765 115.700 0.012 0.000 2.937 627 S HA 0.194 4.671 4.470 0.011 0.000 0.252 627 S C 1.024 175.632 174.600 0.013 0.000 1.022 627 S CA -0.590 57.621 58.200 0.017 0.000 1.079 627 S CB 0.118 63.322 63.200 0.008 0.000 1.035 627 S HN 0.486 nan 8.310 nan 0.000 0.594 628 K N 2.527 122.932 120.400 0.008 0.000 2.152 628 K HA 0.106 4.433 4.320 0.011 0.000 0.206 628 K C 0.111 176.718 176.600 0.010 0.000 1.048 628 K CA 0.826 57.116 56.287 0.006 0.000 0.933 628 K CB -0.308 32.194 32.500 0.003 0.000 0.721 628 K HN 0.532 nan 8.250 nan 0.000 0.447 629 N N 1.635 120.344 118.700 0.014 0.000 2.362 629 N HA 0.171 4.918 4.740 0.011 0.000 0.298 629 N C -0.886 174.645 175.510 0.035 0.000 1.048 629 N CA -0.418 52.643 53.050 0.020 0.000 0.858 629 N CB 1.678 40.172 38.487 0.011 0.000 1.218 629 N HN 0.182 nan 8.380 nan 0.000 0.488 630 N N -0.923 117.808 118.700 0.052 0.000 3.265 630 N HA 0.097 4.844 4.740 0.011 0.000 0.235 630 N C -0.127 175.454 175.510 0.118 0.000 1.343 630 N CA -0.588 52.519 53.050 0.094 0.000 0.904 630 N CB 1.035 39.594 38.487 0.120 0.000 1.492 630 N HN 0.109 nan 8.380 nan 0.000 0.504 631 E N 0.276 120.590 120.200 0.190 0.000 2.152 631 E HA -0.076 4.281 4.350 0.011 0.000 0.192 631 E C 1.762 178.521 176.600 0.265 0.000 0.983 631 E CA 1.327 57.867 56.400 0.233 0.000 0.818 631 E CB -0.435 29.436 29.700 0.285 0.000 0.758 631 E HN 0.685 nan 8.360 nan 0.000 0.467 632 A N 2.361 125.352 122.820 0.285 0.000 1.917 632 A HA -0.249 4.078 4.320 0.011 0.000 0.219 632 A C 2.339 179.854 177.584 -0.114 0.000 1.182 632 A CA 2.400 54.401 52.037 -0.059 0.000 0.633 632 A CB -0.833 18.032 19.000 -0.225 0.000 0.819 632 A HN 0.420 nan 8.150 nan 0.000 0.448 633 M N -0.441 119.139 119.600 -0.032 0.000 2.279 633 M HA -0.111 4.376 4.480 0.011 0.000 0.264 633 M C 1.865 178.151 176.300 -0.024 0.000 1.062 633 M CA 2.284 57.561 55.300 -0.038 0.000 1.099 633 M CB -1.246 31.347 32.600 -0.013 0.000 1.394 633 M HN 0.460 nan 8.290 nan 0.000 0.426 634 T N -1.936 112.622 114.554 0.007 0.000 2.953 634 T HA 0.070 4.427 4.350 0.011 0.000 0.247 634 T C 1.840 176.550 174.700 0.016 0.000 1.029 634 T CA 0.547 62.657 62.100 0.017 0.000 1.144 634 T CB -0.376 68.515 68.868 0.037 0.000 0.870 634 T HN 0.544 nan 8.240 nan 0.000 0.446 635 Q N 0.674 120.500 119.800 0.043 0.000 2.369 635 Q HA 0.250 4.597 4.340 0.011 0.000 0.206 635 Q C 1.168 177.126 176.000 -0.070 0.000 0.963 635 Q CA 0.700 56.543 55.803 0.066 0.000 0.894 635 Q CB -0.095 28.797 28.738 0.256 0.000 0.965 635 Q HN 0.506 nan 8.270 nan 0.000 0.475 636 L N 1.411 122.509 121.223 -0.210 0.000 3.202 636 L HA 0.203 4.549 4.340 0.011 0.000 0.278 636 L C 0.035 176.795 176.870 -0.183 0.000 1.268 636 L CA -0.474 54.161 54.840 -0.342 0.000 1.034 636 L CB 0.299 41.931 42.059 -0.711 0.000 1.407 636 L HN 0.040 nan 8.230 nan 0.000 0.581 637 K N -0.321 120.027 120.400 -0.087 0.000 2.286 637 K HA 0.046 4.373 4.320 0.011 0.000 0.256 637 K C 0.269 176.861 176.600 -0.013 0.000 0.999 637 K CA -0.575 55.685 56.287 -0.045 0.000 0.908 637 K CB 0.601 33.090 32.500 -0.020 0.000 0.981 637 K HN -0.040 nan 8.250 nan 0.000 0.500 638 N N 0.301 118.999 118.700 -0.003 0.000 2.356 638 N HA -0.083 4.664 4.740 0.011 0.000 0.252 638 N C 0.897 176.425 175.510 0.030 0.000 1.241 638 N CA 1.928 54.989 53.050 0.017 0.000 0.861 638 N CB 0.362 38.856 38.487 0.011 0.000 1.075 638 N HN 0.900 nan 8.380 nan 0.000 0.461 639 G N 1.887 110.715 108.800 0.047 0.000 2.258 639 G HA2 -0.255 3.712 3.960 0.011 0.000 0.233 639 G HA3 -0.255 3.712 3.960 0.011 0.000 0.233 639 G C 0.184 175.126 174.900 0.070 0.000 1.006 639 G CA 0.418 45.545 45.100 0.045 0.000 0.620 639 G HN 0.698 nan 8.290 nan 0.000 0.511 640 T N 3.003 117.616 114.554 0.099 0.000 2.902 640 T HA 0.400 4.756 4.350 0.011 0.000 0.301 640 T C 0.426 175.268 174.700 0.237 0.000 1.012 640 T CA 0.451 62.639 62.100 0.146 0.000 1.151 640 T CB 0.905 69.853 68.868 0.133 0.000 0.946 640 T HN 0.372 nan 8.240 nan 0.000 0.542 641 K N 3.483 123.985 120.400 0.170 0.000 2.227 641 K HA 0.521 4.848 4.320 0.011 0.000 0.280 641 K C -0.308 176.446 176.600 0.257 0.000 1.041 641 K CA -0.391 55.970 56.287 0.123 0.000 0.905 641 K CB 0.713 33.221 32.500 0.015 0.000 1.068 641 K HN 0.642 nan 8.250 nan 0.000 0.470 642 F N -1.255 118.759 119.950 0.107 0.000 2.980 642 F HA 0.685 5.218 4.527 0.010 0.000 0.335 642 F C -1.169 174.759 175.800 0.213 0.000 1.210 642 F CA -1.354 56.738 58.000 0.154 0.000 0.986 642 F CB 0.762 39.843 39.000 0.135 0.000 1.469 642 F HN 0.033 nan 8.300 nan 0.000 0.519 643 V N 2.050 122.215 119.914 0.420 0.000 2.540 643 V HA 0.514 4.641 4.120 0.011 0.000 0.302 643 V C -1.000 175.310 176.094 0.360 0.000 1.035 643 V CA -0.680 61.815 62.300 0.325 0.000 0.873 643 V CB 1.700 33.751 31.823 0.380 0.000 0.992 643 V HN 0.803 nan 8.190 nan 0.000 0.428 644 L N 5.112 126.480 121.223 0.241 0.000 2.322 644 L HA 0.644 4.991 4.340 0.011 0.000 0.281 644 L C -0.427 176.577 176.870 0.224 0.000 1.014 644 L CA -0.336 54.649 54.840 0.242 0.000 0.815 644 L CB 1.334 43.478 42.059 0.141 0.000 1.247 644 L HN 0.584 nan 8.230 nan 0.000 0.421 645 K N 6.314 126.821 120.400 0.179 0.000 2.323 645 K HA 0.582 4.909 4.320 0.011 0.000 0.259 645 K C -1.425 175.234 176.600 0.099 0.000 0.947 645 K CA -0.509 55.841 56.287 0.105 0.000 0.819 645 K CB 2.130 34.644 32.500 0.022 0.000 1.109 645 K HN 0.531 nan 8.250 nan 0.000 0.429 646 L N 3.196 124.479 121.223 0.101 0.000 2.365 646 L HA 0.428 4.775 4.340 0.011 0.000 0.273 646 L C -0.740 176.154 176.870 0.040 0.000 1.000 646 L CA -1.206 53.705 54.840 0.118 0.000 0.819 646 L CB 1.191 43.314 42.059 0.107 0.000 1.284 646 L HN 0.521 nan 8.230 nan 0.000 0.418 647 Y N 2.608 122.989 120.300 0.134 0.000 2.620 647 Y HA -0.062 4.495 4.550 0.012 0.000 0.330 647 Y C 1.392 177.332 175.900 0.067 0.000 1.186 647 Y CA 0.308 58.452 58.100 0.074 0.000 1.467 647 Y CB 0.589 39.085 38.460 0.060 0.000 1.262 647 Y HN 0.533 nan 8.280 nan 0.000 0.550 648 K N 1.898 122.392 120.400 0.157 0.000 2.001 648 K HA -0.255 4.072 4.320 0.011 0.000 0.214 648 K C 1.251 177.914 176.600 0.106 0.000 1.050 648 K CA 2.380 58.729 56.287 0.102 0.000 0.934 648 K CB 0.014 32.548 32.500 0.057 0.000 0.718 648 K HN 0.663 nan 8.250 nan 0.000 0.443 649 K N -1.062 119.403 120.400 0.108 0.000 2.333 649 K HA -0.087 4.240 4.320 0.011 0.000 0.119 649 K C -1.267 175.365 176.600 0.054 0.000 1.660 649 K CA 0.368 56.699 56.287 0.072 0.000 0.789 649 K CB -0.163 32.369 32.500 0.053 0.000 2.654 649 K HN 0.254 nan 8.250 nan 0.000 0.637 655 A N 1.406 124.011 122.820 -0.359 0.000 2.309 655 A HA 0.692 5.019 4.320 0.011 0.000 0.298 655 A C -0.047 177.399 177.584 -0.231 0.000 1.165 655 A CA 0.327 52.059 52.037 -0.508 0.000 0.821 655 A CB 0.909 19.358 19.000 -0.918 0.000 1.102 655 A HN 0.395 nan 8.150 nan 0.000 0.500 656 S N 1.599 117.188 115.700 -0.186 0.000 2.671 656 S HA 0.530 5.007 4.470 0.011 0.000 0.299 656 S C 0.929 175.571 174.600 0.071 0.000 1.116 656 S CA -0.528 57.634 58.200 -0.063 0.000 0.912 656 S CB 1.362 64.488 63.200 -0.123 0.000 1.130 656 S HN 0.824 nan 8.310 nan 0.000 0.501 657 R N 0.581 121.125 120.500 0.074 0.000 2.096 657 R HA -0.181 4.166 4.340 0.011 0.000 0.240 657 R C 1.496 177.900 176.300 0.174 0.000 1.139 657 R CA 2.345 58.540 56.100 0.158 0.000 0.952 657 R CB -0.651 29.680 30.300 0.051 0.000 0.854 657 R HN 0.800 nan 8.270 nan 0.000 0.436 658 E N 0.438 120.518 120.200 -0.201 0.000 2.118 658 E HA -0.195 4.162 4.350 0.011 0.000 0.195 658 E C 1.847 178.423 176.600 -0.040 0.000 0.992 658 E CA 1.192 57.328 56.400 -0.441 0.000 0.804 658 E CB -0.211 29.043 29.700 -0.743 0.000 0.741 658 E HN 0.245 nan 8.360 nan 0.000 0.458 659 L N -0.509 120.671 121.223 -0.071 0.000 2.141 659 L HA -0.148 4.199 4.340 0.011 0.000 0.209 659 L C 1.849 178.678 176.870 -0.069 0.000 1.094 659 L CA 1.499 56.275 54.840 -0.106 0.000 0.763 659 L CB -0.696 41.215 42.059 -0.246 0.000 0.908 659 L HN 0.221 nan 8.230 nan 0.000 0.437 660 Y N -1.830 118.465 120.300 -0.008 0.000 2.145 660 Y HA -0.240 4.317 4.550 0.012 0.000 0.286 660 Y C 2.301 178.131 175.900 -0.118 0.000 1.145 660 Y CA 1.567 59.627 58.100 -0.068 0.000 1.148 660 Y CB -0.627 37.708 38.460 -0.209 0.000 0.981 660 Y HN 0.030 nan 8.280 nan 0.000 0.507 661 F N 0.086 120.120 119.950 0.141 0.000 2.146 661 F HA -0.156 4.378 4.527 0.012 0.000 0.298 661 F C 2.281 178.214 175.800 0.221 0.000 1.096 661 F CA 1.453 59.494 58.000 0.068 0.000 1.275 661 F CB -0.638 38.244 39.000 -0.197 0.000 1.008 661 F HN 0.035 nan 8.300 nan 0.000 0.480 662 E N -0.101 120.276 120.200 0.295 0.000 2.097 662 E HA -0.271 4.086 4.350 0.011 0.000 0.196 662 E C 1.773 178.446 176.600 0.121 0.000 1.000 662 E CA 1.561 58.044 56.400 0.140 0.000 0.804 662 E CB -0.216 29.509 29.700 0.041 0.000 0.740 662 E HN 0.278 nan 8.360 nan 0.000 0.454 663 D N -0.222 120.251 120.400 0.122 0.000 2.117 663 D HA -0.100 4.546 4.640 0.011 0.000 0.198 663 D C 1.919 178.299 176.300 0.133 0.000 0.982 663 D CA 0.536 54.603 54.000 0.112 0.000 0.828 663 D CB 0.114 40.965 40.800 0.086 0.000 0.967 663 D HN -0.039 nan 8.370 nan 0.000 0.464 664 V N 0.711 120.736 119.914 0.185 0.000 2.358 664 V HA -0.167 3.959 4.120 0.011 0.000 0.246 664 V C 2.513 178.692 176.094 0.141 0.000 1.047 664 V CA 1.637 64.058 62.300 0.201 0.000 1.035 664 V CB -0.435 31.584 31.823 0.327 0.000 0.658 664 V HN 0.228 nan 8.190 nan 0.000 0.452 665 K N -0.091 120.385 120.400 0.127 0.000 2.097 665 K HA -0.246 4.080 4.320 0.011 0.000 0.206 665 K C 2.241 178.837 176.600 -0.006 0.000 1.049 665 K CA 2.177 58.359 56.287 -0.175 0.000 0.933 665 K CB -0.215 32.021 32.500 -0.440 0.000 0.717 665 K HN 0.438 nan 8.250 nan 0.000 0.442 666 M N 0.968 120.623 119.600 0.093 0.000 2.080 666 M HA -0.263 4.224 4.480 0.011 0.000 0.260 666 M C 2.345 178.688 176.300 0.070 0.000 1.068 666 M CA 1.921 57.335 55.300 0.190 0.000 1.109 666 M CB -0.113 32.628 32.600 0.235 0.000 1.342 666 M HN 0.258 nan 8.290 nan 0.000 0.405 667 Q N -0.230 119.590 119.800 0.034 0.000 2.124 667 Q HA -0.185 4.162 4.340 0.011 0.000 0.202 667 Q C 1.913 177.889 176.000 -0.040 0.000 0.977 667 Q CA 1.822 57.603 55.803 -0.036 0.000 0.850 667 Q CB 0.011 28.763 28.738 0.024 0.000 0.901 667 Q HN 0.506 nan 8.270 nan 0.000 0.429 668 M N -0.388 119.226 119.600 0.023 0.000 2.159 668 M HA -0.138 4.348 4.480 0.011 0.000 0.263 668 M C 2.175 178.530 176.300 0.092 0.000 1.063 668 M CA 1.000 56.335 55.300 0.058 0.000 1.110 668 M CB -0.843 31.842 32.600 0.143 0.000 1.374 668 M HN 0.157 nan 8.290 nan 0.000 0.411 669 V N -0.313 119.680 119.914 0.131 0.000 2.343 669 V HA -0.282 3.845 4.120 0.011 0.000 0.247 669 V C 2.570 178.792 176.094 0.214 0.000 1.051 669 V CA 1.573 63.992 62.300 0.200 0.000 1.036 669 V CB -0.746 31.250 31.823 0.288 0.000 0.654 669 V HN 0.500 nan 8.190 nan 0.000 0.451 670 C N -0.474 118.832 119.300 0.010 0.000 2.425 670 C HA -0.127 4.339 4.460 0.011 0.000 0.277 670 C C 2.908 177.808 174.990 -0.151 0.000 1.280 670 C CA 1.255 60.139 59.018 -0.223 0.000 1.744 670 C CB -1.144 26.061 27.740 -0.891 0.000 1.989 670 C HN 0.573 nan 8.230 nan 0.000 0.491 671 R N 1.160 121.621 120.500 -0.066 0.000 2.081 671 R HA -0.145 4.202 4.340 0.011 0.000 0.235 671 R C 1.615 178.043 176.300 0.214 0.000 1.131 671 R CA 2.003 58.223 56.100 0.200 0.000 0.960 671 R CB -0.376 30.005 30.300 0.134 0.000 0.856 671 R HN 0.447 nan 8.270 nan 0.000 0.436 672 D N -0.533 119.950 120.400 0.138 0.000 2.144 672 D HA -0.186 4.461 4.640 0.011 0.000 0.199 672 D C 1.528 177.880 176.300 0.087 0.000 0.984 672 D CA 1.143 55.179 54.000 0.061 0.000 0.834 672 D CB -0.349 40.425 40.800 -0.043 0.000 0.955 672 D HN 0.357 nan 8.370 nan 0.000 0.465 673 W N 1.470 122.914 121.300 0.240 0.000 2.358 673 W HA -0.033 4.634 4.660 0.011 0.000 0.303 673 W C 2.573 179.448 176.519 0.594 0.000 1.208 673 W CA 1.364 58.953 57.345 0.406 0.000 1.274 673 W CB -0.624 29.069 29.460 0.388 0.000 1.138 673 W HN 0.017 nan 8.180 nan 0.000 0.515 674 G N 0.267 109.500 108.800 0.721 0.000 2.476 674 G HA2 -0.349 3.617 3.960 0.011 0.000 0.218 674 G HA3 -0.349 3.617 3.960 0.011 0.000 0.218 674 G C 1.174 176.273 174.900 0.331 0.000 1.164 674 G CA 1.552 46.908 45.100 0.426 0.000 0.768 674 G HN 0.370 nan 8.290 nan 0.000 0.560 675 N N 0.043 118.894 118.700 0.251 0.000 2.120 675 N HA -0.088 4.659 4.740 0.011 0.000 0.188 675 N C 2.084 177.688 175.510 0.157 0.000 1.024 675 N CA 1.177 54.319 53.050 0.154 0.000 0.852 675 N CB -0.158 38.381 38.487 0.087 0.000 1.003 675 N HN 0.315 nan 8.380 nan 0.000 0.424 676 K N 0.533 121.051 120.400 0.196 0.000 2.057 676 K HA -0.169 4.158 4.320 0.011 0.000 0.207 676 K C 1.836 178.612 176.600 0.294 0.000 1.049 676 K CA 1.017 57.434 56.287 0.216 0.000 0.931 676 K CB -0.160 32.431 32.500 0.151 0.000 0.714 676 K HN 0.119 nan 8.250 nan 0.000 0.440 677 F N 2.215 122.241 119.950 0.127 0.000 2.102 677 F HA -0.191 4.340 4.527 0.008 0.000 0.298 677 F C 1.697 177.388 175.800 -0.182 0.000 1.105 677 F CA 1.602 59.401 58.000 -0.335 0.000 1.239 677 F CB -0.276 38.687 39.000 -0.062 0.000 0.991 677 F HN 0.121 nan 8.300 nan 0.000 0.474 678 N N 0.496 119.254 118.700 0.095 0.000 2.223 678 N HA -0.181 4.566 4.740 0.011 0.000 0.185 678 N C 1.645 177.111 175.510 -0.074 0.000 1.016 678 N CA 1.264 54.309 53.050 -0.007 0.000 0.863 678 N CB -0.543 37.985 38.487 0.068 0.000 0.983 678 N HN 0.528 nan 8.380 nan 0.000 0.429 679 Q N 0.032 119.812 119.800 -0.032 0.000 2.437 679 Q HA 0.041 4.388 4.340 0.011 0.000 0.210 679 Q C 0.940 176.910 176.000 -0.050 0.000 0.972 679 Q CA 0.671 56.460 55.803 -0.022 0.000 0.903 679 Q CB 0.231 28.981 28.738 0.020 0.000 0.967 679 Q HN 0.143 nan 8.270 nan 0.000 0.486 680 K N 0.414 120.738 120.400 -0.127 0.000 2.444 680 K HA 0.014 4.341 4.320 0.011 0.000 0.193 680 K C -0.149 176.352 176.600 -0.165 0.000 1.024 680 K CA 0.222 56.427 56.287 -0.136 0.000 1.077 680 K CB 0.532 32.914 32.500 -0.196 0.000 0.833 680 K HN -0.019 nan 8.250 nan 0.000 0.517 681 K N 0.921 121.221 120.400 -0.168 0.000 3.393 681 K HA -0.124 4.203 4.320 0.011 0.000 0.272 681 K C -2.417 174.089 176.600 -0.157 0.000 1.004 681 K CA 0.277 56.487 56.287 -0.129 0.000 0.764 681 K CB -1.945 30.511 32.500 -0.073 0.000 1.373 681 K HN 0.314 nan 8.250 nan 0.000 0.458 682 P HA 0.156 nan 4.420 nan 0.000 0.274 682 P C -1.350 175.907 177.300 -0.072 0.000 1.246 682 P CA -1.122 61.852 63.100 -0.210 0.000 0.795 682 P CB 0.382 31.849 31.700 -0.387 0.000 1.006 683 P HA -0.102 nan 4.420 nan 0.000 0.216 683 P C 0.074 177.384 177.300 0.017 0.000 1.150 683 P CA 1.717 64.820 63.100 0.004 0.000 0.843 683 P CB 0.258 31.972 31.700 0.023 0.000 0.787 684 K N 0.514 120.945 120.400 0.052 0.000 2.425 684 K HA 0.288 4.614 4.320 0.011 0.000 0.259 684 K C 0.025 176.685 176.600 0.101 0.000 0.978 684 K CA -0.585 55.734 56.287 0.053 0.000 0.883 684 K CB 1.827 34.357 32.500 0.051 0.000 1.110 684 K HN -0.055 nan 8.250 nan 0.000 0.436 685 K N 2.535 122.959 120.400 0.041 0.000 2.380 685 K HA 0.208 4.535 4.320 0.011 0.000 0.267 685 K C 0.439 177.029 176.600 -0.017 0.000 0.990 685 K CA 0.114 56.430 56.287 0.049 0.000 0.946 685 K CB 0.418 32.914 32.500 -0.006 0.000 0.937 685 K HN 0.564 nan 8.250 nan 0.000 0.491 686 I N -2.343 118.207 120.570 -0.033 0.000 3.145 686 I HA 0.575 4.751 4.170 0.011 0.000 0.313 686 I C -1.223 174.721 176.117 -0.287 0.000 1.122 686 I CA -0.735 60.392 61.300 -0.289 0.000 0.987 686 I CB 2.450 40.216 38.000 -0.389 0.000 1.236 686 I HN 0.646 nan 8.210 nan 0.000 0.453 687 E N 2.204 122.111 120.200 -0.488 0.000 2.381 687 E HA 0.430 4.787 4.350 0.011 0.000 0.286 687 E C -2.157 174.195 176.600 -0.414 0.000 0.960 687 E CA -0.588 55.636 56.400 -0.293 0.000 0.793 687 E CB 1.768 31.362 29.700 -0.177 0.000 1.225 687 E HN 0.564 nan 8.360 nan 0.000 0.420 688 F N 3.155 123.080 119.950 -0.042 0.000 2.404 688 F HA 0.388 4.924 4.527 0.015 0.000 0.339 688 F C 0.472 176.272 175.800 -0.001 0.000 1.105 688 F CA -0.660 57.349 58.000 0.015 0.000 1.087 688 F CB 0.940 39.973 39.000 0.056 0.000 1.143 688 F HN 0.306 nan 8.300 nan 0.000 0.491 689 L N 3.985 125.318 121.223 0.184 0.000 2.467 689 L HA 0.072 4.419 4.340 0.011 0.000 0.270 689 L C 0.547 177.442 176.870 0.042 0.000 1.205 689 L CA -0.514 54.393 54.840 0.111 0.000 0.828 689 L CB 0.210 42.355 42.059 0.143 0.000 1.101 689 L HN 0.469 nan 8.230 nan 0.000 0.479 690 M N 1.469 121.011 119.600 -0.096 0.000 2.247 690 M HA 0.014 4.501 4.480 0.011 0.000 0.318 690 M C 0.223 176.251 176.300 -0.454 0.000 1.054 690 M CA 0.867 55.908 55.300 -0.433 0.000 1.117 690 M CB 0.470 32.570 32.600 -0.834 0.000 1.515 690 M HN 0.654 nan 8.290 nan 0.000 0.442 691 S N 1.507 116.853 115.700 -0.589 0.000 2.564 691 S HA 0.799 5.276 4.470 0.011 0.000 0.274 691 S C -2.061 172.352 174.600 -0.313 0.000 1.124 691 S CA -0.676 57.385 58.200 -0.231 0.000 0.869 691 S CB 1.298 64.505 63.200 0.013 0.000 1.105 691 S HN 0.641 nan 8.310 nan 0.000 0.472 692 W N 1.861 123.278 121.300 0.196 0.000 3.107 692 W HA 0.490 5.156 4.660 0.011 0.000 0.331 692 W C -1.298 175.344 176.519 0.205 0.000 1.204 692 W CA -0.760 56.728 57.345 0.238 0.000 1.184 692 W CB 1.620 31.184 29.460 0.173 0.000 1.421 692 W HN 0.427 nan 8.180 nan 0.000 0.544 693 V N 2.566 122.746 119.914 0.443 0.000 2.509 693 V HA 0.400 4.527 4.120 0.011 0.000 0.284 693 V C -0.070 176.183 176.094 0.265 0.000 1.047 693 V CA -0.608 61.776 62.300 0.139 0.000 0.952 693 V CB 1.282 32.811 31.823 -0.491 0.000 0.988 693 V HN 0.248 nan 8.190 nan 0.000 0.469 694 V N 4.314 124.315 119.914 0.146 0.000 2.540 694 V HA 0.380 4.506 4.120 0.011 0.000 0.302 694 V C -0.164 175.957 176.094 0.044 0.000 1.035 694 V CA -0.758 61.623 62.300 0.134 0.000 0.873 694 V CB 1.947 33.834 31.823 0.107 0.000 0.992 694 V HN 0.925 nan 8.190 nan 0.000 0.428 695 E N 5.038 125.291 120.200 0.089 0.000 2.130 695 E HA 0.361 4.718 4.350 0.011 0.000 0.284 695 E C -0.818 175.765 176.600 -0.029 0.000 1.018 695 E CA -0.411 56.002 56.400 0.023 0.000 0.817 695 E CB 1.491 31.258 29.700 0.111 0.000 1.078 695 E HN 0.518 nan 8.360 nan 0.000 0.396 696 L N 5.575 126.767 121.223 -0.053 0.000 2.399 696 L HA 0.154 4.501 4.340 0.011 0.000 0.257 696 L C 1.532 178.365 176.870 -0.062 0.000 1.236 696 L CA -0.064 54.743 54.840 -0.055 0.000 1.144 696 L CB -0.481 41.544 42.059 -0.055 0.000 1.379 696 L HN 0.647 nan 8.230 nan 0.000 0.414 697 I N -3.151 117.367 120.570 -0.087 0.000 2.830 697 I HA -0.094 4.083 4.170 0.011 0.000 0.263 697 I C 1.030 177.110 176.117 -0.063 0.000 1.230 697 I CA 0.884 62.129 61.300 -0.091 0.000 1.480 697 I CB -0.116 37.777 38.000 -0.177 0.000 1.095 697 I HN 0.357 nan 8.210 nan 0.000 0.455 698 D N 1.515 121.882 120.400 -0.056 0.000 2.317 698 D HA 0.049 4.696 4.640 0.011 0.000 0.211 698 D C 0.780 177.066 176.300 -0.023 0.000 0.966 698 D CA 0.536 54.519 54.000 -0.030 0.000 0.876 698 D CB 0.061 40.847 40.800 -0.023 0.000 0.927 698 D HN 0.426 nan 8.370 nan 0.000 0.519 699 R N 0.555 121.036 120.500 -0.031 0.000 2.410 699 R HA 0.382 4.729 4.340 0.011 0.000 0.288 699 R C 0.129 176.417 176.300 -0.020 0.000 1.051 699 R CA -0.351 55.733 56.100 -0.027 0.000 1.021 699 R CB 1.133 31.411 30.300 -0.037 0.000 1.032 699 R HN -0.112 nan 8.270 nan 0.000 0.481 700 S N 3.822 119.514 115.700 -0.013 0.000 2.537 700 S HA 0.095 4.572 4.470 0.011 0.000 0.286 700 S C -1.741 172.854 174.600 -0.008 0.000 1.299 700 S CA -0.999 57.196 58.200 -0.007 0.000 1.067 700 S CB 0.273 63.471 63.200 -0.003 0.000 0.864 700 S HN 0.415 nan 8.310 nan 0.000 0.494 705 G N 0.624 109.423 108.800 -0.001 0.000 2.740 705 G HA2 -0.141 3.826 3.960 0.011 0.000 0.250 705 G HA3 -0.141 3.826 3.960 0.011 0.000 0.250 705 G C -0.388 174.511 174.900 -0.002 0.000 1.358 705 G CA 0.842 45.941 45.100 -0.001 0.000 0.897 705 G HN 0.897 nan 8.290 nan 0.000 0.567 706 Q N 0.617 120.415 119.800 -0.004 0.000 2.665 706 Q HA 0.642 4.988 4.340 0.011 0.000 0.176 706 Q C -1.878 174.117 176.000 -0.009 0.000 1.025 706 Q CA -0.669 55.132 55.803 -0.003 0.000 0.953 706 Q CB -0.233 28.504 28.738 -0.002 0.000 2.143 706 Q HN 0.639 nan 8.270 nan 0.000 0.464 707 P HA 0.038 nan 4.420 nan 0.000 0.270 707 P C -0.611 176.657 177.300 -0.054 0.000 1.223 707 P CA -0.049 63.036 63.100 -0.025 0.000 0.785 707 P CB 0.368 32.059 31.700 -0.015 0.000 0.923 708 I N 1.795 122.330 120.570 -0.058 0.000 2.471 708 I HA 0.116 4.293 4.170 0.011 0.000 0.286 708 I C 0.786 176.813 176.117 -0.151 0.000 1.079 708 I CA -0.124 61.129 61.300 -0.079 0.000 1.398 708 I CB -0.744 37.224 38.000 -0.053 0.000 1.403 708 I HN 0.220 nan 8.210 nan 0.000 0.530 709 L N 7.040 128.087 121.223 -0.294 0.000 2.313 709 L HA 0.730 5.076 4.340 0.011 0.000 0.268 709 L C -0.022 176.596 176.870 -0.420 0.000 1.010 709 L CA -0.107 54.413 54.840 -0.535 0.000 0.814 709 L CB 1.963 43.360 42.059 -1.104 0.000 1.304 709 L HN 0.932 nan 8.230 nan 0.000 0.441 710 C N -1.462 117.682 119.300 -0.260 0.000 3.295 710 C HA 0.913 5.380 4.460 0.011 0.000 0.341 710 C C -0.560 174.540 174.990 0.183 0.000 1.418 710 C CA -0.629 58.447 59.018 0.097 0.000 1.240 710 C CB 1.250 29.034 27.740 0.073 0.000 1.562 710 C HN 0.916 nan 8.230 nan 0.000 0.457 711 S N 0.656 116.516 115.700 0.267 0.000 2.568 711 S HA 0.888 5.365 4.470 0.011 0.000 0.302 711 S C -0.644 174.130 174.600 0.291 0.000 1.082 711 S CA -0.480 57.881 58.200 0.268 0.000 1.009 711 S CB 1.379 64.735 63.200 0.260 0.000 1.069 711 S HN 1.809 nan 8.310 nan 0.000 0.500 712 I N -1.405 119.390 120.570 0.376 0.000 2.892 712 I HA 0.890 5.067 4.170 0.011 0.000 0.306 712 I C -0.938 175.512 176.117 0.556 0.000 1.078 712 I CA -0.982 60.599 61.300 0.469 0.000 1.032 712 I CB 2.255 40.545 38.000 0.483 0.000 1.229 712 I HN 1.010 nan 8.210 nan 0.000 0.435 713 E N 2.515 123.056 120.200 0.568 0.000 2.416 713 E HA 0.565 4.921 4.350 0.011 0.000 0.280 713 E C -3.180 173.733 176.600 0.522 0.000 1.055 713 E CA -2.061 54.659 56.400 0.534 0.000 0.825 713 E CB 1.677 31.585 29.700 0.346 0.000 1.312 713 E HN 0.289 nan 8.360 nan 0.000 0.452 714 P HA 0.069 nan 4.420 nan 0.000 0.272 714 P C -0.677 176.822 177.300 0.333 0.000 1.230 714 P CA -0.584 62.743 63.100 0.379 0.000 0.788 714 P CB 0.339 32.214 31.700 0.291 0.000 0.949 715 L N 2.542 123.941 121.223 0.293 0.000 2.360 715 L HA 0.217 4.564 4.340 0.011 0.000 0.276 715 L C -0.831 176.156 176.870 0.194 0.000 1.121 715 L CA 0.159 55.143 54.840 0.240 0.000 0.845 715 L CB -0.510 41.658 42.059 0.181 0.000 1.143 715 L HN 0.176 nan 8.230 nan 0.000 0.452 716 L N 6.007 127.362 121.223 0.219 0.000 2.305 716 L HA 0.413 4.760 4.340 0.011 0.000 0.281 716 L C -0.479 176.481 176.870 0.150 0.000 1.085 716 L CA -0.623 54.328 54.840 0.186 0.000 0.813 716 L CB 1.431 43.643 42.059 0.255 0.000 1.157 716 L HN 0.350 nan 8.230 nan 0.000 0.436 717 V N 3.182 123.153 119.914 0.095 0.000 2.370 717 V HA 0.887 5.014 4.120 0.011 0.000 0.283 717 V C 0.517 176.648 176.094 0.061 0.000 1.023 717 V CA 0.091 62.431 62.300 0.066 0.000 0.857 717 V CB 0.769 32.614 31.823 0.035 0.000 0.985 717 V HN 1.042 nan 8.190 nan 0.000 0.443 718 G N 4.223 113.068 108.800 0.075 0.000 2.334 718 G HA2 -0.008 3.958 3.960 0.011 0.000 0.315 718 G HA3 -0.008 3.958 3.960 0.011 0.000 0.315 718 G C -0.862 174.100 174.900 0.104 0.000 1.284 718 G CA -0.761 44.379 45.100 0.066 0.000 0.985 718 G HN 0.667 nan 8.290 nan 0.000 0.504 719 E N -0.184 120.067 120.200 0.085 0.000 2.180 719 E HA 0.408 4.765 4.350 0.011 0.000 0.283 719 E C -0.688 175.998 176.600 0.144 0.000 1.061 719 E CA -0.576 55.892 56.400 0.114 0.000 0.861 719 E CB 0.360 30.105 29.700 0.075 0.000 1.056 719 E HN 0.387 nan 8.360 nan 0.000 0.407 720 F N 4.829 124.816 119.950 0.062 0.000 2.472 720 F HA 0.202 4.739 4.527 0.016 0.000 0.364 720 F C -0.147 175.688 175.800 0.059 0.000 1.090 720 F CA 0.131 58.172 58.000 0.069 0.000 1.188 720 F CB 0.370 39.421 39.000 0.085 0.000 1.105 720 F HN 0.243 nan 8.300 nan 0.000 0.536 721 K N 5.710 126.044 120.400 -0.111 0.000 2.378 721 K HA 0.269 4.596 4.320 0.011 0.000 0.252 721 K C -1.126 175.425 176.600 -0.080 0.000 0.931 721 K CA -1.177 55.108 56.287 -0.003 0.000 0.794 721 K CB 2.342 34.837 32.500 -0.009 0.000 1.181 721 K HN 0.481 nan 8.250 nan 0.000 0.425 722 K N 2.429 122.869 120.400 0.066 0.000 2.227 722 K HA 0.193 4.520 4.320 0.011 0.000 0.280 722 K C 0.115 176.728 176.600 0.021 0.000 1.041 722 K CA -0.241 56.080 56.287 0.057 0.000 0.905 722 K CB 0.610 33.188 32.500 0.130 0.000 1.068 722 K HN 0.530 nan 8.250 nan 0.000 0.470 723 N N 2.234 120.925 118.700 -0.015 0.000 2.439 723 N HA -0.031 4.716 4.740 0.011 0.000 0.176 723 N C -0.485 175.038 175.510 0.022 0.000 1.029 723 N CA 0.445 53.492 53.050 -0.006 0.000 0.886 723 N CB 0.063 38.526 38.487 -0.040 0.000 1.057 723 N HN 0.657 nan 8.380 nan 0.000 0.437 724 N N -0.451 118.266 118.700 0.029 0.000 2.525 724 N HA 0.246 4.993 4.740 0.011 0.000 0.270 724 N C -0.692 174.861 175.510 0.071 0.000 1.321 724 N CA -0.739 52.351 53.050 0.066 0.000 0.797 724 N CB 1.346 39.907 38.487 0.123 0.000 1.529 724 N HN -0.083 nan 8.380 nan 0.000 0.491 725 S N -0.503 115.251 115.700 0.091 0.000 2.719 725 S HA 0.323 4.800 4.470 0.011 0.000 0.285 725 S C 0.527 175.207 174.600 0.134 0.000 1.137 725 S CA -0.592 57.671 58.200 0.105 0.000 1.012 725 S CB 0.479 63.749 63.200 0.117 0.000 1.134 725 S HN 0.781 nan 8.310 nan 0.000 0.544 726 N N -0.608 118.188 118.700 0.160 0.000 2.314 726 N HA -0.007 4.739 4.740 0.011 0.000 0.200 726 N C -0.585 175.205 175.510 0.467 0.000 1.135 726 N CA 0.030 53.220 53.050 0.233 0.000 0.835 726 N CB -0.344 38.215 38.487 0.120 0.000 0.989 726 N HN 0.713 nan 8.380 nan 0.000 0.478 727 Y N -0.375 120.015 120.300 0.149 0.000 2.779 727 Y HA 0.409 4.967 4.550 0.012 0.000 0.271 727 Y C 1.040 176.974 175.900 0.057 0.000 0.940 727 Y CA -0.214 57.940 58.100 0.089 0.000 1.112 727 Y CB 0.373 38.862 38.460 0.049 0.000 1.200 727 Y HN 0.196 nan 8.280 nan 0.000 0.643 728 G N 0.507 109.287 108.800 -0.034 0.000 2.217 728 G HA2 -0.203 3.764 3.960 0.011 0.000 0.246 728 G HA3 -0.203 3.764 3.960 0.011 0.000 0.246 728 G C 0.506 175.361 174.900 -0.074 0.000 0.990 728 G CA -0.018 45.005 45.100 -0.129 0.000 0.627 728 G HN 1.055 nan 8.290 nan 0.000 0.522 729 A N 0.006 122.825 122.820 -0.002 0.000 2.477 729 A HA 0.589 4.916 4.320 0.011 0.000 0.246 729 A C 0.374 177.963 177.584 0.008 0.000 1.078 729 A CA 0.674 52.714 52.037 0.005 0.000 0.770 729 A CB 0.852 19.875 19.000 0.039 0.000 1.011 729 A HN 1.164 nan 8.150 nan 0.000 0.494 730 V N 4.643 124.549 119.914 -0.013 0.000 2.334 730 V HA 0.209 4.336 4.120 0.011 0.000 0.281 730 V C 0.616 176.712 176.094 0.004 0.000 1.016 730 V CA -0.002 62.294 62.300 -0.005 0.000 0.832 730 V CB 0.972 32.772 31.823 -0.038 0.000 0.999 730 V HN 0.883 nan 8.190 nan 0.000 0.439 731 L N 3.827 125.061 121.223 0.019 0.000 2.590 731 L HA 0.240 4.587 4.340 0.011 0.000 0.227 731 L C 1.046 177.928 176.870 0.020 0.000 1.099 731 L CA 0.515 55.369 54.840 0.022 0.000 0.872 731 L CB 0.507 42.587 42.059 0.035 0.000 1.088 731 L HN 0.833 nan 8.230 nan 0.000 0.479 732 T N -6.239 108.326 114.554 0.018 0.000 2.865 732 T HA 0.290 4.647 4.350 0.011 0.000 0.294 732 T C 0.362 175.071 174.700 0.015 0.000 1.119 732 T CA -0.754 61.356 62.100 0.017 0.000 1.007 732 T CB 1.406 70.285 68.868 0.020 0.000 1.225 732 T HN -0.200 nan 8.240 nan 0.000 0.515 733 N N -0.111 118.597 118.700 0.014 0.000 2.398 733 N HA 0.078 4.825 4.740 0.011 0.000 0.188 733 N C 0.275 175.799 175.510 0.022 0.000 1.122 733 N CA 0.020 53.078 53.050 0.012 0.000 0.866 733 N CB 0.063 38.555 38.487 0.008 0.000 0.970 733 N HN 0.430 nan 8.380 nan 0.000 0.462 734 R N 0.412 120.930 120.500 0.031 0.000 2.623 734 R HA 0.115 4.462 4.340 0.011 0.000 0.271 734 R C 0.935 177.273 176.300 0.064 0.000 1.043 734 R CA 0.075 56.202 56.100 0.045 0.000 1.083 734 R CB 0.618 30.946 30.300 0.048 0.000 0.974 734 R HN -0.002 nan 8.270 nan 0.000 0.436 735 S N 0.951 116.698 115.700 0.079 0.000 2.421 735 S HA -0.074 4.403 4.470 0.011 0.000 0.224 735 S C 1.706 176.402 174.600 0.160 0.000 1.035 735 S CA 0.864 59.130 58.200 0.109 0.000 0.953 735 S CB 0.215 63.474 63.200 0.099 0.000 0.810 735 S HN 0.632 nan 8.310 nan 0.000 0.497 736 T N 3.171 117.819 114.554 0.156 0.000 2.684 736 T HA -0.054 4.303 4.350 0.011 0.000 0.267 736 T C -0.803 173.994 174.700 0.161 0.000 1.036 736 T CA 1.384 63.605 62.100 0.201 0.000 1.148 736 T CB -1.289 67.688 68.868 0.182 0.000 0.863 736 T HN 0.313 nan 8.240 nan 0.000 0.436 737 P HA -0.041 nan 4.420 nan 0.000 0.217 737 P C 1.738 179.122 177.300 0.140 0.000 1.150 737 P CA 0.925 64.039 63.100 0.024 0.000 0.832 737 P CB -0.043 31.628 31.700 -0.049 0.000 0.787 738 Q N -0.615 119.310 119.800 0.208 0.000 2.123 738 Q HA -0.016 4.331 4.340 0.011 0.000 0.199 738 Q C 2.217 178.480 176.000 0.438 0.000 0.966 738 Q CA 1.671 57.684 55.803 0.350 0.000 0.845 738 Q CB -1.349 27.584 28.738 0.326 0.000 0.907 738 Q HN 0.190 nan 8.270 nan 0.000 0.439 739 A N 0.421 123.476 122.820 0.392 0.000 1.930 739 A HA -0.136 4.191 4.320 0.011 0.000 0.217 739 A C 1.959 179.785 177.584 0.402 0.000 1.175 739 A CA 0.983 53.284 52.037 0.439 0.000 0.627 739 A CB -0.802 18.448 19.000 0.416 0.000 0.815 739 A HN 0.353 nan 8.150 nan 0.000 0.443 740 F N 1.159 121.151 119.950 0.071 0.000 2.102 740 F HA -0.172 4.359 4.527 0.007 0.000 0.298 740 F C 2.518 178.320 175.800 0.002 0.000 1.105 740 F CA 1.946 59.830 58.000 -0.193 0.000 1.239 740 F CB -0.186 38.458 39.000 -0.595 0.000 0.991 740 F HN 0.203 nan 8.300 nan 0.000 0.474 741 S N -0.771 114.830 115.700 -0.165 0.000 2.359 741 S HA -0.304 4.172 4.470 0.011 0.000 0.224 741 S C 1.934 176.271 174.600 -0.439 0.000 1.035 741 S CA 1.571 59.506 58.200 -0.442 0.000 1.018 741 S CB -0.885 62.088 63.200 -0.378 0.000 0.876 741 S HN 0.669 nan 8.310 nan 0.000 0.448 742 H N -0.498 118.439 119.070 -0.222 0.000 2.319 742 H HA -0.153 4.408 4.556 0.008 0.000 0.299 742 H C 2.117 177.430 175.328 -0.025 0.000 1.092 742 H CA 1.590 57.559 56.048 -0.132 0.000 1.302 742 H CB -0.225 29.491 29.762 -0.077 0.000 1.373 742 H HN 0.431 nan 8.280 nan 0.000 0.497 743 F N 1.649 121.572 119.950 -0.046 0.000 2.095 743 F HA -0.271 4.263 4.527 0.012 0.000 0.298 743 F C 2.813 178.513 175.800 -0.167 0.000 1.104 743 F CA 2.230 60.211 58.000 -0.033 0.000 1.232 743 F CB -0.692 38.453 39.000 0.241 0.000 0.987 743 F HN 0.268 nan 8.300 nan 0.000 0.475 744 T N -2.251 112.100 114.554 -0.338 0.000 2.867 744 T HA -0.285 4.072 4.350 0.011 0.000 0.268 744 T C 1.909 176.181 174.700 -0.713 0.000 1.057 744 T CA 1.607 63.160 62.100 -0.911 0.000 1.136 744 T CB -1.334 66.770 68.868 -1.272 0.000 0.874 744 T HN 0.589 nan 8.240 nan 0.000 0.466 745 Y N 1.588 121.571 120.300 -0.528 0.000 2.184 745 Y HA 0.006 4.563 4.550 0.012 0.000 0.290 745 Y C 2.750 178.517 175.900 -0.221 0.000 1.129 745 Y CA 1.711 59.595 58.100 -0.360 0.000 1.144 745 Y CB -0.021 38.266 38.460 -0.288 0.000 0.995 745 Y HN 0.325 nan 8.280 nan 0.000 0.513 746 E N -0.078 120.016 120.200 -0.176 0.000 2.046 746 E HA -0.201 4.156 4.350 0.011 0.000 0.190 746 E C 1.882 178.319 176.600 -0.272 0.000 0.982 746 E CA 1.299 57.568 56.400 -0.219 0.000 0.800 746 E CB -0.205 29.430 29.700 -0.107 0.000 0.756 746 E HN 0.446 nan 8.360 nan 0.000 0.449 747 L N 0.946 121.965 121.223 -0.340 0.000 2.376 747 L HA -0.072 4.275 4.340 0.011 0.000 0.219 747 L C 2.268 179.145 176.870 0.012 0.000 1.133 747 L CA 1.335 56.028 54.840 -0.245 0.000 0.816 747 L CB -0.116 41.642 42.059 -0.501 0.000 0.933 747 L HN 0.172 nan 8.230 nan 0.000 0.449 748 S N -1.586 114.083 115.700 -0.052 0.000 2.631 748 S HA -0.013 4.464 4.470 0.011 0.000 0.217 748 S C 0.832 175.378 174.600 -0.090 0.000 0.958 748 S CA -0.222 58.006 58.200 0.047 0.000 0.920 748 S CB -0.531 62.604 63.200 -0.108 0.000 0.776 748 S HN 0.505 nan 8.310 nan 0.000 0.517 749 N N 2.396 120.995 118.700 -0.168 0.000 2.727 749 N HA -0.167 4.580 4.740 0.011 0.000 0.249 749 N C -0.293 175.049 175.510 -0.279 0.000 1.048 749 N CA 1.250 54.184 53.050 -0.193 0.000 0.714 749 N CB -1.329 37.099 38.487 -0.099 0.000 0.959 749 N HN 0.757 nan 8.380 nan 0.000 0.544 750 K N -2.112 117.978 120.400 -0.517 0.000 3.341 750 K HA -0.255 4.071 4.320 0.011 0.000 0.305 750 K C 0.910 177.364 176.600 -0.245 0.000 1.270 750 K CA 1.134 56.993 56.287 -0.714 0.000 0.897 750 K CB -0.754 31.373 32.500 -0.621 0.000 1.264 750 K HN 0.337 nan 8.250 nan 0.000 0.468 751 Q N -0.574 119.129 119.800 -0.161 0.000 2.311 751 Q HA 0.053 4.399 4.340 0.011 0.000 0.203 751 Q C 0.962 176.932 176.000 -0.050 0.000 0.954 751 Q CA 1.465 57.237 55.803 -0.052 0.000 0.885 751 Q CB 0.172 28.906 28.738 -0.006 0.000 0.963 751 Q HN 0.679 nan 8.270 nan 0.000 0.471 752 M N -2.264 117.268 119.600 -0.114 0.000 2.790 752 M HA 0.530 5.016 4.480 0.011 0.000 0.272 752 M C -1.685 174.472 176.300 -0.238 0.000 1.168 752 M CA -0.723 54.462 55.300 -0.192 0.000 0.829 752 M CB 2.158 34.566 32.600 -0.320 0.000 1.675 752 M HN -0.123 nan 8.290 nan 0.000 0.505 753 I N 1.592 121.971 120.570 -0.317 0.000 2.656 753 I HA 0.654 4.831 4.170 0.011 0.000 0.292 753 I C -1.617 174.187 176.117 -0.522 0.000 1.144 753 I CA -1.089 59.947 61.300 -0.439 0.000 1.038 753 I CB 2.404 40.145 38.000 -0.431 0.000 1.244 753 I HN 0.666 nan 8.210 nan 0.000 0.420 754 V N 7.694 127.251 119.914 -0.595 0.000 2.383 754 V HA 0.442 4.569 4.120 0.011 0.000 0.275 754 V C 0.264 176.161 176.094 -0.329 0.000 1.036 754 V CA -0.238 61.806 62.300 -0.427 0.000 0.889 754 V CB 1.004 32.655 31.823 -0.287 0.000 0.985 754 V HN 0.564 nan 8.190 nan 0.000 0.459 755 V N 0.981 120.736 119.914 -0.265 0.000 3.271 755 V HA 0.721 4.848 4.120 0.011 0.000 0.305 755 V C 0.236 176.288 176.094 -0.069 0.000 1.303 755 V CA -0.865 61.346 62.300 -0.149 0.000 1.038 755 V CB 1.336 33.089 31.823 -0.118 0.000 1.197 755 V HN 0.610 nan 8.190 nan 0.000 0.478 756 D N 0.459 120.851 120.400 -0.014 0.000 2.708 756 D HA -0.124 4.523 4.640 0.011 0.000 0.236 756 D C -0.211 176.097 176.300 0.013 0.000 1.146 756 D CA 0.644 54.655 54.000 0.019 0.000 0.662 756 D CB -0.863 39.949 40.800 0.019 0.000 1.059 756 D HN 0.516 nan 8.370 nan 0.000 0.428 757 I N 1.376 121.918 120.570 -0.047 0.000 2.421 757 I HA 0.084 4.260 4.170 0.011 0.000 0.291 757 I C 1.024 176.992 176.117 -0.248 0.000 1.089 757 I CA 0.534 61.697 61.300 -0.229 0.000 1.354 757 I CB 0.205 37.994 38.000 -0.352 0.000 1.413 757 I HN 0.168 nan 8.210 nan 0.000 0.513 758 Q N 5.038 124.709 119.800 -0.216 0.000 2.426 758 Q HA 0.812 5.159 4.340 0.011 0.000 0.278 758 Q C -0.601 175.238 176.000 -0.268 0.000 1.007 758 Q CA -0.983 54.713 55.803 -0.179 0.000 0.850 758 Q CB 2.867 31.615 28.738 0.017 0.000 1.427 758 Q HN 0.700 nan 8.270 nan 0.000 0.391 759 G N 0.133 108.497 108.800 -0.727 0.000 2.441 759 G HA2 0.279 4.246 3.960 0.011 0.000 0.222 759 G HA3 0.279 4.246 3.960 0.011 0.000 0.222 759 G C -1.767 172.747 174.900 -0.643 0.000 1.254 759 G CA -0.159 44.428 45.100 -0.855 0.000 0.959 759 G HN 0.631 nan 8.290 nan 0.000 0.474 760 V N 2.186 121.921 119.914 -0.298 0.000 2.378 760 V HA 0.591 4.718 4.120 0.011 0.000 0.288 760 V C 0.379 176.370 176.094 -0.172 0.000 1.016 760 V CA 0.424 62.627 62.300 -0.160 0.000 0.840 760 V CB 0.615 32.415 31.823 -0.039 0.000 0.994 760 V HN 0.970 nan 8.190 nan 0.000 0.431 761 D N 3.343 123.664 120.400 -0.131 0.000 3.639 761 D HA -0.211 4.435 4.640 0.011 0.000 0.162 761 D C 0.351 176.495 176.300 -0.259 0.000 1.054 761 D CA 1.461 55.378 54.000 -0.139 0.000 1.085 761 D CB -0.325 40.400 40.800 -0.125 0.000 0.547 761 D HN 0.677 nan 8.370 nan 0.000 0.595 762 D N 0.553 120.714 120.400 -0.397 0.000 2.587 762 D HA 0.263 4.909 4.640 0.011 0.000 0.233 762 D C -0.204 175.435 176.300 -1.101 0.000 1.213 762 D CA -0.167 53.314 54.000 -0.865 0.000 0.827 762 D CB -0.148 40.338 40.800 -0.523 0.000 1.006 762 D HN -0.001 nan 8.370 nan 0.000 0.490 763 L N 1.276 122.035 121.223 -0.774 0.000 2.265 763 L HA 0.316 4.662 4.340 0.011 0.000 0.289 763 L C -1.009 175.549 176.870 -0.520 0.000 1.033 763 L CA -0.668 53.825 54.840 -0.579 0.000 0.814 763 L CB 0.308 42.210 42.059 -0.262 0.000 1.203 763 L HN -0.043 nan 8.230 nan 0.000 0.423 764 Y N 2.619 122.692 120.300 -0.379 0.000 2.549 764 Y HA 0.741 5.292 4.550 0.002 0.000 0.339 764 Y C 0.644 176.527 175.900 -0.029 0.000 1.053 764 Y CA -0.820 57.057 58.100 -0.371 0.000 1.105 764 Y CB 2.432 40.383 38.460 -0.848 0.000 1.258 764 Y HN 0.541 nan 8.280 nan 0.000 0.478 768 Q N 0.306 120.048 119.800 -0.097 0.000 2.305 768 Q HA 0.691 5.037 4.340 0.011 0.000 0.271 768 Q C -1.666 174.141 176.000 -0.321 0.000 1.046 768 Q CA -0.369 55.335 55.803 -0.165 0.000 0.798 768 Q CB 1.452 30.094 28.738 -0.160 0.000 1.286 768 Q HN 0.490 nan 8.270 nan 0.000 0.435 769 I N 3.656 124.023 120.570 -0.339 0.000 2.392 769 I HA 0.386 4.563 4.170 0.011 0.000 0.295 769 I C -0.398 175.448 176.117 -0.451 0.000 0.985 769 I CA -0.761 60.240 61.300 -0.497 0.000 1.221 769 I CB 1.322 38.854 38.000 -0.780 0.000 1.366 769 I HN 0.708 nan 8.210 nan 0.000 0.467 770 H N 2.641 121.566 119.070 -0.242 0.000 2.472 770 H HA 0.517 5.079 4.556 0.010 0.000 0.338 770 H C -0.252 174.978 175.328 -0.164 0.000 1.133 770 H CA -0.628 55.334 56.048 -0.144 0.000 1.216 770 H CB 1.698 31.397 29.762 -0.105 0.000 1.497 770 H HN 0.561 nan 8.280 nan 0.000 0.500 771 T N -0.323 114.274 114.554 0.072 0.000 2.907 771 T HA 0.220 4.577 4.350 0.011 0.000 0.292 771 T C -2.224 172.522 174.700 0.078 0.000 1.043 771 T CA -2.436 59.696 62.100 0.054 0.000 1.003 771 T CB 2.111 71.039 68.868 0.100 0.000 1.084 771 T HN 0.224 nan 8.240 nan 0.000 0.483 772 P HA -0.076 nan 4.420 nan 0.000 0.216 772 P C 0.969 178.301 177.300 0.053 0.000 1.150 772 P CA 1.252 64.387 63.100 0.058 0.000 0.837 772 P CB -0.057 31.677 31.700 0.057 0.000 0.786 773 D N -1.896 118.543 120.400 0.065 0.000 2.355 773 D HA 0.058 4.705 4.640 0.011 0.000 0.218 773 D C 1.487 177.825 176.300 0.064 0.000 1.004 773 D CA 0.798 54.833 54.000 0.059 0.000 0.880 773 D CB -1.145 39.691 40.800 0.058 0.000 0.911 773 D HN 0.207 nan 8.370 nan 0.000 0.528 774 G N 0.137 108.989 108.800 0.085 0.000 2.168 774 G HA2 -0.347 3.620 3.960 0.011 0.000 0.263 774 G HA3 -0.347 3.620 3.960 0.011 0.000 0.263 774 G C 0.108 175.070 174.900 0.104 0.000 0.977 774 G CA 0.410 45.565 45.100 0.092 0.000 0.659 774 G HN 0.484 nan 8.290 nan 0.000 0.533 775 K N 0.608 121.076 120.400 0.112 0.000 2.205 775 K HA 0.530 4.857 4.320 0.011 0.000 0.279 775 K C 1.107 177.764 176.600 0.096 0.000 1.027 775 K CA 0.205 56.540 56.287 0.081 0.000 0.932 775 K CB 1.224 33.757 32.500 0.055 0.000 1.032 775 K HN 1.270 nan 8.250 nan 0.000 0.466 776 G N 1.838 110.642 108.800 0.007 0.000 2.697 776 G HA2 -0.308 3.659 3.960 0.011 0.000 0.240 776 G HA3 -0.308 3.659 3.960 0.011 0.000 0.240 776 G C -0.159 174.745 174.900 0.008 0.000 1.346 776 G CA -0.267 44.759 45.100 -0.122 0.000 0.887 776 G HN 0.654 nan 8.290 nan 0.000 0.569 777 F N -0.772 119.187 119.950 0.015 0.000 3.091 777 F HA 0.061 4.596 4.527 0.013 0.000 0.288 777 F C 2.071 177.869 175.800 -0.003 0.000 0.907 777 F CA 2.182 60.183 58.000 0.002 0.000 1.028 777 F CB -1.577 37.418 39.000 -0.010 0.000 1.022 777 F HN 2.544 nan 8.300 nan 0.000 0.665 778 G N -0.564 108.281 108.800 0.076 0.000 2.750 778 G HA2 -0.272 3.695 3.960 0.011 0.000 0.228 778 G HA3 -0.272 3.695 3.960 0.011 0.000 0.228 778 G C 0.615 175.538 174.900 0.039 0.000 1.367 778 G CA -0.324 44.799 45.100 0.039 0.000 0.871 778 G HN 0.473 nan 8.290 nan 0.000 0.560 779 L N 1.021 122.252 121.223 0.014 0.000 2.395 779 L HA 0.184 4.531 4.340 0.011 0.000 0.218 779 L C 2.886 179.779 176.870 0.037 0.000 1.130 779 L CA 1.230 56.076 54.840 0.009 0.000 0.826 779 L CB -0.395 41.651 42.059 -0.021 0.000 0.941 779 L HN 0.782 nan 8.230 nan 0.000 0.451 780 G N -0.653 108.179 108.800 0.054 0.000 2.848 780 G HA2 -0.166 3.801 3.960 0.011 0.000 0.208 780 G HA3 -0.166 3.801 3.960 0.011 0.000 0.208 780 G C 0.591 175.569 174.900 0.129 0.000 1.152 780 G CA -0.207 44.936 45.100 0.071 0.000 0.789 780 G HN 0.189 nan 8.290 nan 0.000 0.531 781 N N 1.093 119.882 118.700 0.148 0.000 2.399 781 N HA 0.143 4.890 4.740 0.011 0.000 0.259 781 N C 0.822 176.479 175.510 0.244 0.000 1.160 781 N CA -0.135 53.066 53.050 0.252 0.000 0.946 781 N CB 0.505 39.120 38.487 0.214 0.000 1.156 781 N HN 0.073 nan 8.380 nan 0.000 0.489 782 L N 2.740 124.164 121.223 0.336 0.000 2.685 782 L HA 0.283 4.630 4.340 0.011 0.000 0.233 782 L C 1.545 178.361 176.870 -0.089 0.000 1.173 782 L CA -0.167 54.675 54.840 0.002 0.000 0.961 782 L CB -0.809 41.191 42.059 -0.100 0.000 1.217 782 L HN 0.731 nan 8.230 nan 0.000 0.478 783 G N 1.300 110.099 108.800 -0.001 0.000 2.582 783 G HA2 -0.402 3.565 3.960 0.011 0.000 0.288 783 G HA3 -0.402 3.565 3.960 0.011 0.000 0.288 783 G C 0.761 175.623 174.900 -0.064 0.000 1.247 783 G CA 0.578 45.677 45.100 -0.001 0.000 0.972 783 G HN 0.313 nan 8.290 nan 0.000 0.557 784 K N 0.304 120.688 120.400 -0.027 0.000 2.074 784 K HA -0.014 4.313 4.320 0.011 0.000 0.209 784 K C 3.144 179.707 176.600 -0.062 0.000 1.048 784 K CA 2.139 58.408 56.287 -0.030 0.000 0.926 784 K CB -0.460 32.038 32.500 -0.004 0.000 0.713 784 K HN 0.735 nan 8.250 nan 0.000 0.444 785 A N 1.139 123.932 122.820 -0.045 0.000 1.883 785 A HA -0.148 4.179 4.320 0.011 0.000 0.217 785 A C 2.453 180.022 177.584 -0.024 0.000 1.186 785 A CA 2.113 54.155 52.037 0.008 0.000 0.624 785 A CB -1.392 17.648 19.000 0.068 0.000 0.822 785 A HN 0.456 nan 8.150 nan 0.000 0.444 786 G N -0.145 108.520 108.800 -0.226 0.000 2.440 786 G HA2 -0.198 3.768 3.960 0.011 0.000 0.218 786 G HA3 -0.198 3.768 3.960 0.011 0.000 0.218 786 G C 1.537 176.212 174.900 -0.376 0.000 1.154 786 G CA 1.174 45.905 45.100 -0.614 0.000 0.767 786 G HN 0.487 nan 8.290 nan 0.000 0.552 787 I N 0.958 121.360 120.570 -0.280 0.000 2.179 787 I HA -0.163 4.014 4.170 0.011 0.000 0.242 787 I C 2.504 178.511 176.117 -0.182 0.000 1.088 787 I CA 0.912 62.084 61.300 -0.214 0.000 1.357 787 I CB -0.193 37.689 38.000 -0.196 0.000 1.051 787 I HN 0.063 nan 8.210 nan 0.000 0.409 788 N N 0.740 119.354 118.700 -0.144 0.000 2.188 788 N HA -0.189 4.558 4.740 0.011 0.000 0.184 788 N C 1.815 177.235 175.510 -0.151 0.000 1.018 788 N CA 1.028 54.004 53.050 -0.122 0.000 0.858 788 N CB -0.250 38.187 38.487 -0.083 0.000 0.989 788 N HN 0.174 nan 8.380 nan 0.000 0.426 789 K N 0.918 121.193 120.400 -0.207 0.000 2.097 789 K HA -0.040 4.287 4.320 0.011 0.000 0.206 789 K C 1.812 178.277 176.600 -0.225 0.000 1.049 789 K CA 0.733 56.815 56.287 -0.342 0.000 0.933 789 K CB -0.695 31.346 32.500 -0.765 0.000 0.717 789 K HN 0.129 nan 8.250 nan 0.000 0.442 790 F N 0.506 120.302 119.950 -0.256 0.000 2.134 790 F HA -0.159 4.374 4.527 0.010 0.000 0.299 790 F C 1.546 177.229 175.800 -0.195 0.000 1.097 790 F CA 1.192 59.069 58.000 -0.205 0.000 1.264 790 F CB -0.055 38.813 39.000 -0.220 0.000 1.001 790 F HN -0.054 nan 8.300 nan 0.000 0.479 791 I N 0.387 120.879 120.570 -0.130 0.000 2.226 791 I HA -0.265 3.912 4.170 0.011 0.000 0.245 791 I C 2.343 178.330 176.117 -0.216 0.000 1.100 791 I CA 1.661 62.852 61.300 -0.183 0.000 1.374 791 I CB -2.032 35.896 38.000 -0.120 0.000 1.057 791 I HN 0.173 nan 8.210 nan 0.000 0.413 792 T N -0.045 114.389 114.554 -0.200 0.000 2.833 792 T HA -0.134 4.222 4.350 0.011 0.000 0.269 792 T C 1.781 176.363 174.700 -0.197 0.000 1.054 792 T CA 1.765 63.761 62.100 -0.173 0.000 1.135 792 T CB -0.182 68.586 68.868 -0.166 0.000 0.869 792 T HN 0.293 nan 8.240 nan 0.000 0.466 793 T N -0.145 114.248 114.554 -0.267 0.000 3.040 793 T HA 0.068 4.425 4.350 0.011 0.000 0.250 793 T C 0.403 174.916 174.700 -0.312 0.000 1.058 793 T CA -0.270 61.675 62.100 -0.258 0.000 0.988 793 T CB -0.054 68.674 68.868 -0.234 0.000 0.993 793 T HN 0.443 nan 8.240 nan 0.000 0.519 794 H N 2.557 121.298 119.070 -0.549 0.000 2.767 794 H HA 0.247 4.811 4.556 0.013 0.000 0.316 794 H C -0.514 174.647 175.328 -0.279 0.000 1.059 794 H CA 0.306 56.018 56.048 -0.559 0.000 1.461 794 H CB 0.407 29.642 29.762 -0.879 0.000 1.475 794 H HN 0.120 nan 8.280 nan 0.000 0.531 795 K N 5.297 125.280 120.400 -0.695 0.000 2.307 795 K HA 0.241 4.568 4.320 0.011 0.000 0.263 795 K C -0.481 175.713 176.600 -0.676 0.000 0.973 795 K CA -0.697 55.288 56.287 -0.504 0.000 0.846 795 K CB 1.599 33.939 32.500 -0.267 0.000 1.100 795 K HN 0.465 nan 8.250 nan 0.000 0.438 796 C N 3.339 122.408 119.300 -0.386 0.000 2.662 796 C HA 0.076 4.543 4.460 0.011 0.000 0.420 796 C C 0.757 175.732 174.990 -0.024 0.000 1.314 796 C CA -0.326 58.646 59.018 -0.076 0.000 1.963 796 C CB -1.122 26.721 27.740 0.171 0.000 2.686 796 C HN 0.967 nan 8.230 nan 0.000 0.609 797 N N 1.476 120.215 118.700 0.064 0.000 3.002 797 N HA 0.622 5.369 4.740 0.011 0.000 0.331 797 N C 0.431 175.993 175.510 0.087 0.000 1.384 797 N CA -0.213 52.871 53.050 0.056 0.000 0.780 797 N CB 0.433 38.956 38.487 0.060 0.000 1.492 797 N HN 0.428 nan 8.380 nan 0.000 0.608 798 A N -0.352 122.511 122.820 0.071 0.000 1.972 798 A HA -0.048 4.279 4.320 0.011 0.000 0.219 798 A C 1.797 179.432 177.584 0.086 0.000 1.169 798 A CA 1.649 53.727 52.037 0.067 0.000 0.635 798 A CB -1.150 17.881 19.000 0.050 0.000 0.810 798 A HN 0.415 nan 8.150 nan 0.000 0.446 799 V N -0.862 119.122 119.914 0.117 0.000 2.358 799 V HA -0.289 3.838 4.120 0.011 0.000 0.246 799 V C 2.602 178.793 176.094 0.161 0.000 1.047 799 V CA 1.834 64.219 62.300 0.142 0.000 1.035 799 V CB -1.293 30.655 31.823 0.207 0.000 0.658 799 V HN 0.702 nan 8.190 nan 0.000 0.452 800 C N 0.742 120.162 119.300 0.199 0.000 2.413 800 C HA -0.139 4.328 4.460 0.011 0.000 0.276 800 C C 3.131 178.194 174.990 0.122 0.000 1.248 800 C CA 0.964 60.100 59.018 0.196 0.000 1.742 800 C CB -1.431 26.491 27.740 0.303 0.000 2.017 800 C HN 0.626 nan 8.230 nan 0.000 0.481 801 A N -0.102 122.782 122.820 0.108 0.000 1.930 801 A HA -0.054 4.273 4.320 0.011 0.000 0.217 801 A C 2.156 179.775 177.584 0.058 0.000 1.175 801 A CA 1.219 53.301 52.037 0.076 0.000 0.627 801 A CB -0.601 18.438 19.000 0.065 0.000 0.815 801 A HN 0.610 nan 8.150 nan 0.000 0.443 802 L N -0.660 120.596 121.223 0.055 0.000 2.083 802 L HA -0.120 4.226 4.340 0.011 0.000 0.209 802 L C 1.938 178.824 176.870 0.026 0.000 1.083 802 L CA 0.995 55.854 54.840 0.031 0.000 0.752 802 L CB -0.253 41.817 42.059 0.020 0.000 0.899 802 L HN 0.380 nan 8.230 nan 0.000 0.433 803 L N -0.879 120.373 121.223 0.047 0.000 2.599 803 L HA -0.019 4.328 4.340 0.011 0.000 0.230 803 L C 0.457 177.373 176.870 0.078 0.000 1.141 803 L CA -0.030 54.852 54.840 0.070 0.000 0.877 803 L CB -0.354 41.791 42.059 0.143 0.000 1.009 803 L HN 0.243 nan 8.230 nan 0.000 0.447 804 D N 0.790 121.222 120.400 0.053 0.000 2.723 804 D HA -0.200 4.447 4.640 0.011 0.000 0.236 804 D C -0.169 176.146 176.300 0.025 0.000 1.138 804 D CA 0.580 54.604 54.000 0.040 0.000 0.676 804 D CB -0.989 39.831 40.800 0.034 0.000 1.069 804 D HN 0.182 nan 8.370 nan 0.000 0.430 805 L N 0.125 121.352 121.223 0.007 0.000 2.395 805 L HA 0.285 4.632 4.340 0.011 0.000 0.269 805 L C 1.106 177.992 176.870 0.027 0.000 1.133 805 L CA -0.596 54.197 54.840 -0.078 0.000 0.812 805 L CB 0.657 42.501 42.059 -0.359 0.000 1.125 805 L HN 0.059 nan 8.230 nan 0.000 0.452 806 D N 1.201 121.646 120.400 0.074 0.000 2.383 806 D HA 0.041 4.687 4.640 0.011 0.000 0.252 806 D C 0.986 177.447 176.300 0.269 0.000 1.166 806 D CA -0.131 53.957 54.000 0.146 0.000 0.879 806 D CB 1.853 42.727 40.800 0.124 0.000 1.164 806 D HN 0.255 nan 8.370 nan 0.000 0.462 807 V N 3.944 123.977 119.914 0.200 0.000 2.568 807 V HA -0.201 3.926 4.120 0.011 0.000 0.253 807 V C 1.136 177.324 176.094 0.157 0.000 1.072 807 V CA 1.364 63.782 62.300 0.196 0.000 1.084 807 V CB -0.511 31.381 31.823 0.115 0.000 0.676 807 V HN 0.429 nan 8.190 nan 0.000 0.469 808 K N 0.681 121.160 120.400 0.131 0.000 2.312 808 K HA 0.563 4.890 4.320 0.011 0.000 0.287 808 K C -0.391 176.289 176.600 0.134 0.000 1.062 808 K CA 0.057 56.405 56.287 0.101 0.000 0.934 808 K CB 0.449 32.993 32.500 0.074 0.000 1.027 808 K HN 0.206 nan 8.250 nan 0.000 0.478 809 L N 0.000 121.281 121.223 0.096 0.000 2.949 809 L HA 0.000 4.347 4.340 0.011 0.000 0.249 809 L CA 0.000 54.917 54.840 0.129 0.000 0.813 809 L CB 0.000 42.191 42.059 0.220 0.000 0.961 809 L HN 0.000 nan 8.230 nan 0.000 0.502