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 3lmi_1_B DATA FIRST_RESID 552 DATA SEQUENCE ISSETGEMGI LWEFDPIINK WIRLSMKLKV ERKPFAEGAL REAYHTVSLG DATA SEQUENCE VGTDENYPLG XTTKLFPPIE MISPISKNNE AMTQLKNGTK FVLKLYKKXX DATA SEQUENCE XQQASRELYF EDVKMQMVCR DWGNKFNQKK PPKKIEFLMS WVVELIDRSP DATA SEQUENCE SSNGQPILCS IEPLLVGEFK KNNSNYGAVL TNRSTPQAFS HFTYELSNKQ DATA SEQUENCE MIVVDIQGVD DLYTAPQIHT 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 0.000 176.118 176.117 0.002 0.000 1.063 552 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 552 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 553 S N -0.258 115.446 115.700 0.006 0.000 2.537 553 S HA 0.474 4.875 4.470 -0.116 0.000 0.301 553 S C 0.746 175.352 174.600 0.010 0.000 1.092 553 S CA -0.163 58.042 58.200 0.007 0.000 1.048 553 S CB 1.971 65.177 63.200 0.010 0.000 1.053 553 S HN 0.127 nan 8.310 nan 0.000 0.501 554 S N 1.748 117.453 115.700 0.008 0.000 2.548 554 S HA 0.158 4.558 4.470 -0.116 0.000 0.215 554 S C 0.462 175.067 174.600 0.009 0.000 0.976 554 S CA -0.162 58.043 58.200 0.008 0.000 0.908 554 S CB -0.081 63.122 63.200 0.005 0.000 0.781 554 S HN 0.769 nan 8.310 nan 0.000 0.519 555 E N 2.224 122.430 120.200 0.009 0.000 2.391 555 E HA 0.157 4.437 4.350 -0.116 0.000 0.255 555 E C -0.327 176.279 176.600 0.011 0.000 1.187 555 E CA 0.205 56.611 56.400 0.009 0.000 0.941 555 E CB 0.382 30.088 29.700 0.009 0.000 1.010 555 E HN 0.004 nan 8.360 nan 0.000 0.458 556 T N 1.519 116.079 114.554 0.010 0.000 2.814 556 T HA 0.594 4.874 4.350 -0.116 0.000 0.297 556 T C 0.154 174.861 174.700 0.012 0.000 0.956 556 T CA 0.187 62.293 62.100 0.010 0.000 1.123 556 T CB 0.776 69.649 68.868 0.008 0.000 0.902 556 T HN 0.549 nan 8.240 nan 0.000 0.528 557 G N 2.005 110.813 108.800 0.013 0.000 2.650 557 G HA2 0.635 4.526 3.960 -0.116 0.000 0.310 557 G HA3 0.635 4.526 3.960 -0.116 0.000 0.310 557 G C -1.734 173.173 174.900 0.012 0.000 1.270 557 G CA -0.928 44.179 45.100 0.013 0.000 0.810 557 G HN 0.736 nan 8.290 nan 0.000 0.493 558 E N -0.945 119.261 120.200 0.010 0.000 2.336 558 E HA 0.689 4.970 4.350 -0.116 0.000 0.267 558 E C -0.715 175.887 176.600 0.004 0.000 0.906 558 E CA -1.049 55.354 56.400 0.005 0.000 0.781 558 E CB 1.914 31.610 29.700 -0.006 0.000 1.261 558 E HN 0.255 nan 8.360 nan 0.000 0.436 559 M N 0.988 120.586 119.600 -0.003 0.000 2.359 559 M HA 0.550 4.961 4.480 -0.116 0.000 0.322 559 M C 0.230 176.484 176.300 -0.076 0.000 1.166 559 M CA -0.323 54.961 55.300 -0.027 0.000 1.067 559 M CB 1.116 33.715 32.600 -0.003 0.000 1.523 559 M HN 0.836 nan 8.290 nan 0.000 0.467 560 G N 1.655 110.386 108.800 -0.116 0.000 2.733 560 G HA2 0.633 4.523 3.960 -0.116 0.000 0.297 560 G HA3 0.633 4.523 3.960 -0.116 0.000 0.297 560 G C -1.318 173.461 174.900 -0.203 0.000 1.422 560 G CA -0.572 44.449 45.100 -0.131 0.000 0.942 560 G HN 0.493 nan 8.290 nan 0.000 0.510 561 I N 1.443 121.890 120.570 -0.205 0.000 2.342 561 I HA 0.349 4.450 4.170 -0.116 0.000 0.291 561 I C -0.328 175.702 176.117 -0.145 0.000 1.010 561 I CA -0.668 60.491 61.300 -0.235 0.000 1.308 561 I CB 1.128 39.007 38.000 -0.202 0.000 1.400 561 I HN 0.313 nan 8.210 nan 0.000 0.488 562 L N 7.775 128.873 121.223 -0.209 0.000 2.322 562 L HA 0.529 4.800 4.340 -0.116 0.000 0.281 562 L C -1.656 175.194 176.870 -0.032 0.000 1.014 562 L CA -0.167 54.639 54.840 -0.056 0.000 0.815 562 L CB 1.381 43.383 42.059 -0.095 0.000 1.247 562 L HN 0.420 nan 8.230 nan 0.000 0.421 563 W N 4.286 125.749 121.300 0.272 0.000 2.471 563 W HA 0.553 5.143 4.660 -0.117 0.000 0.318 563 W C -0.367 176.558 176.519 0.678 0.000 1.034 563 W CA -0.415 57.208 57.345 0.464 0.000 1.224 563 W CB 1.383 31.116 29.460 0.454 0.000 1.335 563 W HN 0.498 nan 8.180 nan 0.000 0.452 564 E N 3.269 123.990 120.200 0.869 0.000 2.176 564 E HA 0.382 4.663 4.350 -0.116 0.000 0.267 564 E C -1.575 175.312 176.600 0.479 0.000 0.893 564 E CA -0.915 55.881 56.400 0.659 0.000 0.761 564 E CB 1.190 31.217 29.700 0.546 0.000 1.133 564 E HN 0.305 nan 8.360 nan 0.000 0.409 565 F N 3.603 123.513 119.950 -0.066 0.000 2.404 565 F HA 0.337 4.794 4.527 -0.117 0.000 0.339 565 F C -0.575 175.060 175.800 -0.275 0.000 1.105 565 F CA -0.754 56.918 58.000 -0.546 0.000 1.087 565 F CB 1.333 39.641 39.000 -1.152 0.000 1.143 565 F HN 0.369 nan 8.300 nan 0.000 0.491 566 D N 7.751 127.564 120.400 -0.978 0.000 2.454 566 D HA 0.376 4.947 4.640 -0.116 0.000 0.247 566 D C -2.174 173.539 176.300 -0.979 0.000 1.129 566 D CA -2.489 51.092 54.000 -0.699 0.000 0.877 566 D CB 1.987 42.578 40.800 -0.349 0.000 1.082 566 D HN 0.178 nan 8.370 nan 0.000 0.537 567 P HA -0.020 nan 4.420 nan 0.000 0.220 567 P C 1.588 178.728 177.300 -0.267 0.000 1.148 567 P CA 0.481 63.320 63.100 -0.434 0.000 0.803 567 P CB 0.467 32.108 31.700 -0.098 0.000 0.782 568 I N -0.377 120.057 120.570 -0.228 0.000 2.761 568 I HA -0.092 4.008 4.170 -0.116 0.000 0.261 568 I C 1.640 177.680 176.117 -0.128 0.000 1.198 568 I CA 0.972 62.189 61.300 -0.139 0.000 1.482 568 I CB 0.010 37.950 38.000 -0.102 0.000 1.100 568 I HN -0.131 nan 8.210 nan 0.000 0.445 569 I N -2.758 117.707 120.570 -0.175 0.000 4.018 569 I HA 0.244 4.345 4.170 -0.116 0.000 0.337 569 I C 0.657 176.696 176.117 -0.130 0.000 1.327 569 I CA -0.074 61.151 61.300 -0.126 0.000 1.100 569 I CB -0.176 37.764 38.000 -0.101 0.000 1.025 569 I HN 0.131 nan 8.210 nan 0.000 0.396 570 N N 2.854 121.420 118.700 -0.223 0.000 2.727 570 N HA -0.207 4.464 4.740 -0.116 0.000 0.249 570 N C -0.900 174.590 175.510 -0.033 0.000 1.048 570 N CA 0.986 53.966 53.050 -0.117 0.000 0.714 570 N CB -0.754 37.763 38.487 0.050 0.000 0.959 570 N HN 0.668 nan 8.380 nan 0.000 0.544 571 K N -0.590 119.674 120.400 -0.227 0.000 2.482 571 K HA 0.385 4.635 4.320 -0.116 0.000 0.257 571 K C -0.729 175.855 176.600 -0.026 0.000 0.969 571 K CA -0.662 55.638 56.287 0.021 0.000 0.842 571 K CB 1.037 33.569 32.500 0.053 0.000 1.359 571 K HN 0.034 nan 8.250 nan 0.000 0.441 572 W N 1.929 123.421 121.300 0.320 0.000 2.381 572 W HA 0.398 4.990 4.660 -0.113 0.000 0.329 572 W C -0.020 176.691 176.519 0.321 0.000 1.157 572 W CA -0.594 57.019 57.345 0.446 0.000 1.240 572 W CB 0.661 30.478 29.460 0.595 0.000 1.199 572 W HN 0.121 nan 8.180 nan 0.000 0.579 573 I N 3.020 123.915 120.570 0.542 0.000 2.378 573 I HA 0.352 4.453 4.170 -0.116 0.000 0.291 573 I C -0.132 176.135 176.117 0.251 0.000 0.992 573 I CA -1.236 60.250 61.300 0.310 0.000 1.154 573 I CB 1.466 39.592 38.000 0.209 0.000 1.315 573 I HN 0.415 nan 8.210 nan 0.000 0.448 574 R N 6.508 127.017 120.500 0.015 0.000 2.295 574 R HA 0.768 5.038 4.340 -0.116 0.000 0.324 574 R C -1.299 174.871 176.300 -0.216 0.000 0.968 574 R CA -0.368 55.529 56.100 -0.338 0.000 0.837 574 R CB 1.178 31.134 30.300 -0.573 0.000 1.133 574 R HN 0.593 nan 8.270 nan 0.000 0.450 575 L N 1.279 122.365 121.223 -0.228 0.000 2.194 575 L HA 0.602 4.872 4.340 -0.116 0.000 0.248 575 L C -0.385 176.394 176.870 -0.151 0.000 1.071 575 L CA -0.922 53.840 54.840 -0.130 0.000 0.901 575 L CB 2.335 44.347 42.059 -0.079 0.000 1.497 575 L HN 0.709 nan 8.230 nan 0.000 0.442 576 S N 0.167 115.815 115.700 -0.087 0.000 2.634 576 S HA 0.925 5.326 4.470 -0.116 0.000 0.296 576 S C -0.742 173.811 174.600 -0.079 0.000 1.104 576 S CA -0.725 57.425 58.200 -0.084 0.000 0.920 576 S CB 2.237 65.447 63.200 0.016 0.000 1.111 576 S HN 0.676 nan 8.310 nan 0.000 0.493 577 M N -0.001 119.552 119.600 -0.079 0.000 2.644 577 M HA 0.645 5.056 4.480 -0.116 0.000 0.273 577 M C -1.926 174.355 176.300 -0.031 0.000 1.253 577 M CA -0.740 54.519 55.300 -0.069 0.000 0.852 577 M CB 2.050 34.576 32.600 -0.124 0.000 1.708 577 M HN 0.722 nan 8.290 nan 0.000 0.471 578 K N 2.208 122.602 120.400 -0.009 0.000 2.259 578 K HA 0.821 5.072 4.320 -0.116 0.000 0.252 578 K C -1.927 174.702 176.600 0.048 0.000 0.936 578 K CA -0.725 55.572 56.287 0.017 0.000 0.810 578 K CB 1.744 34.257 32.500 0.020 0.000 1.143 578 K HN 0.733 nan 8.250 nan 0.000 0.427 579 L N 0.124 121.384 121.223 0.063 0.000 2.469 579 L HA 0.623 4.894 4.340 -0.116 0.000 0.256 579 L C -1.525 175.375 176.870 0.050 0.000 1.006 579 L CA -0.772 54.133 54.840 0.107 0.000 0.832 579 L CB 1.742 43.920 42.059 0.199 0.000 1.421 579 L HN 0.550 nan 8.230 nan 0.000 0.410 580 K N 1.553 121.971 120.400 0.030 0.000 2.502 580 K HA 0.777 5.028 4.320 -0.116 0.000 0.254 580 K C -1.773 174.806 176.600 -0.035 0.000 0.947 580 K CA -0.607 55.679 56.287 -0.001 0.000 0.834 580 K CB 1.926 34.429 32.500 0.005 0.000 1.112 580 K HN 0.659 nan 8.250 nan 0.000 0.427 581 V N 3.481 123.371 119.914 -0.039 0.000 2.483 581 V HA 0.249 4.299 4.120 -0.116 0.000 0.295 581 V C 0.145 176.240 176.094 0.001 0.000 1.035 581 V CA -0.918 61.352 62.300 -0.050 0.000 0.896 581 V CB 1.467 33.228 31.823 -0.104 0.000 0.986 581 V HN 0.823 nan 8.190 nan 0.000 0.447 582 E N 2.435 122.678 120.200 0.072 0.000 2.418 582 E HA 0.060 4.340 4.350 -0.116 0.000 0.261 582 E C 0.937 177.632 176.600 0.158 0.000 1.070 582 E CA -0.151 56.324 56.400 0.126 0.000 0.931 582 E CB 1.053 30.869 29.700 0.192 0.000 0.954 582 E HN 0.542 nan 8.360 nan 0.000 0.439 583 R N 1.769 122.348 120.500 0.132 0.000 2.115 583 R HA -0.050 4.221 4.340 -0.116 0.000 0.226 583 R C -0.019 176.428 176.300 0.244 0.000 1.100 583 R CA 1.155 57.333 56.100 0.130 0.000 0.980 583 R CB 0.316 30.662 30.300 0.078 0.000 0.875 583 R HN 0.254 nan 8.270 nan 0.000 0.445 584 K N 1.317 121.856 120.400 0.232 0.000 2.259 584 K HA 0.377 4.628 4.320 -0.116 0.000 0.252 584 K C -2.560 174.036 176.600 -0.008 0.000 0.936 584 K CA -2.399 53.977 56.287 0.149 0.000 0.810 584 K CB 2.002 34.543 32.500 0.068 0.000 1.143 584 K HN 0.007 nan 8.250 nan 0.000 0.427 585 P HA 0.036 nan 4.420 nan 0.000 0.274 585 P C -0.257 176.842 177.300 -0.334 0.000 1.231 585 P CA -0.236 62.389 63.100 -0.791 0.000 0.790 585 P CB 0.315 31.438 31.700 -0.960 0.000 0.951 586 F N -0.251 119.472 119.950 -0.379 0.000 2.717 586 F HA 0.678 5.135 4.527 -0.117 0.000 0.295 586 F C 0.290 175.947 175.800 -0.238 0.000 1.117 586 F CA -0.389 57.460 58.000 -0.252 0.000 1.361 586 F CB 0.049 38.876 39.000 -0.289 0.000 1.112 586 F HN 0.383 nan 8.300 nan 0.000 0.594 587 A N 0.335 122.579 122.820 -0.959 0.000 2.609 587 A HA 0.724 4.974 4.320 -0.116 0.000 0.291 587 A C -1.310 175.918 177.584 -0.594 0.000 1.096 587 A CA -0.415 51.195 52.037 -0.713 0.000 0.684 587 A CB 1.587 20.058 19.000 -0.882 0.000 1.282 587 A HN 0.402 nan 8.150 nan 0.000 0.412 588 E N -0.034 119.927 120.200 -0.398 0.000 2.388 588 E HA 0.576 4.857 4.350 -0.116 0.000 0.280 588 E C -0.514 175.958 176.600 -0.213 0.000 1.019 588 E CA -0.251 55.971 56.400 -0.296 0.000 0.806 588 E CB 1.699 31.259 29.700 -0.234 0.000 1.246 588 E HN 1.335 nan 8.360 nan 0.000 0.443 589 G N 0.567 109.268 108.800 -0.165 0.000 3.086 589 G HA2 0.586 4.477 3.960 -0.116 0.000 0.282 589 G HA3 0.586 4.477 3.960 -0.116 0.000 0.282 589 G C 0.460 175.322 174.900 -0.064 0.000 1.343 589 G CA -0.076 44.961 45.100 -0.105 0.000 0.895 589 G HN 0.614 nan 8.290 nan 0.000 0.557 590 A N -0.826 121.975 122.820 -0.032 0.000 1.873 590 A HA -0.002 4.248 4.320 -0.116 0.000 0.218 590 A C 2.318 179.904 177.584 0.004 0.000 1.193 590 A CA 2.015 54.045 52.037 -0.012 0.000 0.629 590 A CB -0.663 18.337 19.000 0.001 0.000 0.826 590 A HN 0.446 nan 8.150 nan 0.000 0.447 591 L N -2.256 118.977 121.223 0.017 0.000 2.202 591 L HA 0.163 4.434 4.340 -0.116 0.000 0.205 591 L C 1.388 178.286 176.870 0.048 0.000 1.083 591 L CA 0.496 55.384 54.840 0.080 0.000 0.790 591 L CB -0.050 42.096 42.059 0.146 0.000 0.942 591 L HN 0.192 nan 8.230 nan 0.000 0.452 592 R N -0.790 119.669 120.500 -0.067 0.000 2.867 592 R HA 0.501 4.772 4.340 -0.116 0.000 0.268 592 R C -0.918 175.288 176.300 -0.156 0.000 1.014 592 R CA -0.711 55.301 56.100 -0.146 0.000 0.946 592 R CB 2.026 32.162 30.300 -0.274 0.000 1.208 592 R HN -0.076 nan 8.270 nan 0.000 0.477 593 E N 0.200 120.312 120.200 -0.148 0.000 2.207 593 E HA 0.575 4.855 4.350 -0.116 0.000 0.270 593 E C -1.289 175.140 176.600 -0.286 0.000 0.927 593 E CA -0.785 55.465 56.400 -0.250 0.000 0.799 593 E CB 2.212 31.783 29.700 -0.216 0.000 1.172 593 E HN 0.551 nan 8.360 nan 0.000 0.404 594 A N 2.849 125.331 122.820 -0.562 0.000 2.331 594 A HA 0.624 4.875 4.320 -0.116 0.000 0.320 594 A C -1.625 175.557 177.584 -0.671 0.000 1.138 594 A CA -0.452 51.264 52.037 -0.536 0.000 0.790 594 A CB 0.429 18.980 19.000 -0.748 0.000 1.206 594 A HN 0.591 nan 8.150 nan 0.000 0.470 595 Y N 1.424 121.649 120.300 -0.126 0.000 2.409 595 Y HA 0.366 4.846 4.550 -0.116 0.000 0.343 595 Y C 0.436 176.419 175.900 0.138 0.000 0.973 595 Y CA -0.716 57.407 58.100 0.038 0.000 1.064 595 Y CB 1.464 39.921 38.460 -0.006 0.000 1.207 595 Y HN 0.644 nan 8.280 nan 0.000 0.452 596 H N 2.209 121.495 119.070 0.360 0.000 2.886 596 H HA 0.245 4.731 4.556 -0.116 0.000 0.329 596 H C -0.388 174.893 175.328 -0.078 0.000 1.044 596 H CA 0.368 56.437 56.048 0.035 0.000 1.456 596 H CB 0.911 30.613 29.762 -0.099 0.000 1.464 596 H HN 0.643 nan 8.280 nan 0.000 0.573 597 T N 2.779 117.232 114.554 -0.169 0.000 2.906 597 T HA 0.424 4.704 4.350 -0.116 0.000 0.295 597 T C -0.275 174.150 174.700 -0.458 0.000 1.075 597 T CA -0.701 61.132 62.100 -0.445 0.000 1.005 597 T CB 2.065 70.367 68.868 -0.943 0.000 1.136 597 T HN 0.219 nan 8.240 nan 0.000 0.498 598 V N 1.643 121.421 119.914 -0.227 0.000 2.604 598 V HA 0.628 4.679 4.120 -0.116 0.000 0.305 598 V C 0.178 176.414 176.094 0.236 0.000 1.043 598 V CA -0.851 61.460 62.300 0.018 0.000 0.888 598 V CB 1.977 33.811 31.823 0.019 0.000 0.995 598 V HN 0.959 nan 8.190 nan 0.000 0.429 599 S N 3.539 119.495 115.700 0.427 0.000 2.565 599 S HA 0.486 4.886 4.470 -0.116 0.000 0.274 599 S C -0.086 174.584 174.600 0.117 0.000 1.309 599 S CA -0.355 58.022 58.200 0.296 0.000 1.043 599 S CB 0.637 63.904 63.200 0.111 0.000 0.939 599 S HN 0.512 nan 8.310 nan 0.000 0.504 600 L N 4.458 125.725 121.223 0.074 0.000 3.110 600 L HA 0.541 4.812 4.340 -0.116 0.000 0.266 600 L C 0.836 177.712 176.870 0.010 0.000 1.257 600 L CA 0.648 55.509 54.840 0.036 0.000 1.038 600 L CB 0.017 42.096 42.059 0.034 0.000 1.395 600 L HN 1.028 nan 8.230 nan 0.000 0.566 601 G N -1.099 107.694 108.800 -0.011 0.000 2.576 601 G HA2 0.100 3.990 3.960 -0.116 0.000 0.686 601 G HA3 0.100 3.990 3.960 -0.116 0.000 0.686 601 G C -1.392 173.472 174.900 -0.059 0.000 1.242 601 G CA -0.874 44.206 45.100 -0.033 0.000 0.819 601 G HN -0.136 nan 8.290 nan 0.000 0.655 602 V N 1.301 121.170 119.914 -0.075 0.000 2.555 602 V HA 0.968 5.018 4.120 -0.116 0.000 0.302 602 V C 1.046 177.107 176.094 -0.054 0.000 1.038 602 V CA 0.578 62.824 62.300 -0.091 0.000 0.887 602 V CB 1.455 33.200 31.823 -0.132 0.000 0.991 602 V HN 1.895 nan 8.190 nan 0.000 0.434 603 G N 1.912 110.687 108.800 -0.042 0.000 3.086 603 G HA2 0.687 4.578 3.960 -0.116 0.000 0.282 603 G HA3 0.687 4.578 3.960 -0.116 0.000 0.282 603 G C -0.278 174.612 174.900 -0.017 0.000 1.343 603 G CA 0.093 45.181 45.100 -0.020 0.000 0.895 603 G HN 0.780 nan 8.290 nan 0.000 0.557 604 T N -2.037 112.515 114.554 -0.004 0.000 2.847 604 T HA 0.373 4.653 4.350 -0.116 0.000 0.279 604 T C 0.500 175.212 174.700 0.020 0.000 0.984 604 T CA 0.453 62.551 62.100 -0.004 0.000 0.988 604 T CB 1.566 70.430 68.868 -0.005 0.000 1.040 604 T HN 0.525 nan 8.240 nan 0.000 0.528 605 D N -1.101 119.305 120.400 0.010 0.000 2.336 605 D HA 0.036 4.607 4.640 -0.116 0.000 0.228 605 D C 1.155 177.496 176.300 0.068 0.000 1.120 605 D CA -0.142 53.894 54.000 0.060 0.000 0.839 605 D CB -0.238 40.539 40.800 -0.038 0.000 0.932 605 D HN 0.823 nan 8.370 nan 0.000 0.509 606 E N 1.109 121.317 120.200 0.015 0.000 2.097 606 E HA -0.216 4.064 4.350 -0.116 0.000 0.196 606 E C 0.976 177.526 176.600 -0.083 0.000 1.000 606 E CA 1.229 57.612 56.400 -0.027 0.000 0.804 606 E CB -0.105 29.573 29.700 -0.036 0.000 0.740 606 E HN 0.396 nan 8.360 nan 0.000 0.454 607 N N -1.337 117.251 118.700 -0.186 0.000 2.521 607 N HA -0.042 4.628 4.740 -0.116 0.000 0.188 607 N C -0.705 174.432 175.510 -0.621 0.000 1.146 607 N CA 0.061 52.856 53.050 -0.425 0.000 0.893 607 N CB 0.312 38.452 38.487 -0.578 0.000 0.975 607 N HN 0.158 nan 8.380 nan 0.000 0.451 608 Y N 0.723 121.008 120.300 -0.026 0.000 2.658 608 Y HA 0.290 4.770 4.550 -0.116 0.000 0.362 608 Y C -2.196 173.695 175.900 -0.015 0.000 1.017 608 Y CA -2.377 55.711 58.100 -0.020 0.000 1.134 608 Y CB 0.471 38.914 38.460 -0.028 0.000 1.144 608 Y HN -0.047 nan 8.280 nan 0.000 0.655 609 P HA -0.086 nan 4.420 nan 0.000 0.261 609 P C -0.054 177.290 177.300 0.073 0.000 1.183 609 P CA 0.002 63.133 63.100 0.052 0.000 0.761 609 P CB 1.279 32.994 31.700 0.026 0.000 0.785 610 L N 3.547 124.810 121.223 0.065 0.000 2.485 610 L HA 0.291 4.562 4.340 -0.116 0.000 0.275 610 L C 1.223 178.130 176.870 0.062 0.000 1.207 610 L CA 0.860 55.747 54.840 0.078 0.000 0.855 610 L CB -0.025 42.083 42.059 0.080 0.000 1.114 610 L HN 0.589 nan 8.230 nan 0.000 0.485 614 T N 2.502 117.061 114.554 0.007 0.000 2.771 614 T HA 0.519 4.799 4.350 -0.116 0.000 0.290 614 T C -0.224 174.472 174.700 -0.006 0.000 1.005 614 T CA -0.331 61.771 62.100 0.003 0.000 0.944 614 T CB 0.439 69.312 68.868 0.007 0.000 1.147 614 T HN 0.194 nan 8.240 nan 0.000 0.534 615 K N 1.274 121.668 120.400 -0.011 0.000 2.877 615 K HA 0.341 4.592 4.320 -0.116 0.000 0.176 615 K C -1.320 175.262 176.600 -0.030 0.000 1.075 615 K CA -0.399 55.873 56.287 -0.025 0.000 0.939 615 K CB 0.405 32.893 32.500 -0.020 0.000 1.237 615 K HN 0.172 nan 8.250 nan 0.000 0.607 616 L N 0.767 121.966 121.223 -0.041 0.000 2.375 616 L HA 0.432 4.703 4.340 -0.116 0.000 0.268 616 L C 0.006 176.802 176.870 -0.123 0.000 1.058 616 L CA -0.568 54.243 54.840 -0.049 0.000 0.803 616 L CB 0.331 42.370 42.059 -0.034 0.000 1.212 616 L HN 0.220 nan 8.230 nan 0.000 0.451 617 F N 4.516 124.287 119.950 -0.299 0.000 2.471 617 F HA 0.346 4.803 4.527 -0.117 0.000 0.353 617 F C -1.752 173.519 175.800 -0.882 0.000 1.113 617 F CA -1.219 56.482 58.000 -0.498 0.000 1.262 617 F CB 0.604 39.305 39.000 -0.498 0.000 1.146 617 F HN 0.324 nan 8.300 nan 0.000 0.578 618 P HA 0.240 nan 4.420 nan 0.000 0.281 618 P C -2.795 174.032 177.300 -0.788 0.000 1.249 618 P CA -1.607 60.398 63.100 -1.825 0.000 0.810 618 P CB 0.520 31.227 31.700 -1.655 0.000 1.008 619 P HA 0.085 nan 4.420 nan 0.000 0.272 619 P C 1.382 178.589 177.300 -0.156 0.000 1.240 619 P CA -0.197 62.746 63.100 -0.261 0.000 0.791 619 P CB 0.502 32.093 31.700 -0.181 0.000 0.978 620 I N 0.722 121.251 120.570 -0.068 0.000 2.335 620 I HA -0.209 3.892 4.170 -0.116 0.000 0.251 620 I C 1.941 178.065 176.117 0.010 0.000 1.129 620 I CA 1.625 62.920 61.300 -0.008 0.000 1.402 620 I CB -1.898 36.106 38.000 0.006 0.000 1.069 620 I HN 0.413 nan 8.210 nan 0.000 0.424 621 E N 0.852 121.048 120.200 -0.006 0.000 2.338 621 E HA -0.155 4.126 4.350 -0.116 0.000 0.197 621 E C 1.708 178.333 176.600 0.041 0.000 1.007 621 E CA 0.809 57.218 56.400 0.015 0.000 0.849 621 E CB -0.379 29.325 29.700 0.006 0.000 0.774 621 E HN 0.442 nan 8.360 nan 0.000 0.506 622 M N 0.604 120.228 119.600 0.040 0.000 2.431 622 M HA 0.305 4.716 4.480 -0.116 0.000 0.237 622 M C 0.377 176.820 176.300 0.237 0.000 1.130 622 M CA 0.017 55.394 55.300 0.128 0.000 1.002 622 M CB 0.143 32.802 32.600 0.098 0.000 1.524 622 M HN -0.044 nan 8.290 nan 0.000 0.482 623 I N -0.089 120.589 120.570 0.181 0.000 2.378 623 I HA 0.178 4.279 4.170 -0.116 0.000 0.291 623 I C 0.572 176.790 176.117 0.167 0.000 0.992 623 I CA -0.619 60.829 61.300 0.246 0.000 1.154 623 I CB 1.874 40.018 38.000 0.240 0.000 1.315 623 I HN -0.063 nan 8.210 nan 0.000 0.448 624 S N 7.530 123.333 115.700 0.171 0.000 2.531 624 S HA 0.263 4.663 4.470 -0.116 0.000 0.279 624 S C -1.096 173.553 174.600 0.082 0.000 1.305 624 S CA -1.052 57.209 58.200 0.102 0.000 1.058 624 S CB 0.790 64.040 63.200 0.084 0.000 0.899 624 S HN 0.501 nan 8.310 nan 0.000 0.493 625 P HA 0.183 nan 4.420 nan 0.000 0.227 625 P C -0.246 177.073 177.300 0.031 0.000 1.161 625 P CA 0.446 63.570 63.100 0.041 0.000 0.788 625 P CB 0.040 31.759 31.700 0.031 0.000 0.822 626 I N 0.315 120.904 120.570 0.031 0.000 2.493 626 I HA 0.166 4.267 4.170 -0.116 0.000 0.298 626 I C 0.991 177.125 176.117 0.029 0.000 0.998 626 I CA -0.189 61.125 61.300 0.023 0.000 1.137 626 I CB 1.893 39.904 38.000 0.017 0.000 1.310 626 I HN -0.201 nan 8.210 nan 0.000 0.445 627 S N 3.382 119.097 115.700 0.024 0.000 2.900 627 S HA 0.219 4.620 4.470 -0.116 0.000 0.253 627 S C 1.262 175.876 174.600 0.023 0.000 1.029 627 S CA -0.496 57.722 58.200 0.030 0.000 1.096 627 S CB 0.029 63.245 63.200 0.025 0.000 1.067 627 S HN 0.497 nan 8.310 nan 0.000 0.610 628 K N 2.269 122.679 120.400 0.016 0.000 2.113 628 K HA 0.034 4.285 4.320 -0.116 0.000 0.208 628 K C 0.013 176.623 176.600 0.017 0.000 1.047 628 K CA 0.909 57.204 56.287 0.013 0.000 0.928 628 K CB -0.236 32.270 32.500 0.009 0.000 0.716 628 K HN 0.533 nan 8.250 nan 0.000 0.446 629 N N 1.682 120.394 118.700 0.020 0.000 2.408 629 N HA 0.110 4.780 4.740 -0.116 0.000 0.280 629 N C -1.005 174.529 175.510 0.040 0.000 1.002 629 N CA -0.284 52.780 53.050 0.024 0.000 0.907 629 N CB 1.403 39.900 38.487 0.016 0.000 1.161 629 N HN 0.232 nan 8.380 nan 0.000 0.488 630 N N -0.434 118.298 118.700 0.055 0.000 3.043 630 N HA 0.119 4.790 4.740 -0.116 0.000 0.243 630 N C -0.071 175.509 175.510 0.118 0.000 1.347 630 N CA -0.617 52.489 53.050 0.094 0.000 0.896 630 N CB 1.131 39.685 38.487 0.112 0.000 1.501 630 N HN 0.088 nan 8.380 nan 0.000 0.504 631 E N 0.334 120.649 120.200 0.191 0.000 2.152 631 E HA -0.063 4.217 4.350 -0.116 0.000 0.192 631 E C 1.692 178.448 176.600 0.260 0.000 0.983 631 E CA 1.171 57.711 56.400 0.233 0.000 0.818 631 E CB -0.312 29.559 29.700 0.287 0.000 0.758 631 E HN 0.698 nan 8.360 nan 0.000 0.467 632 A N 1.297 124.273 122.820 0.261 0.000 1.917 632 A HA -0.196 4.054 4.320 -0.116 0.000 0.219 632 A C 2.220 179.729 177.584 -0.124 0.000 1.182 632 A CA 1.671 53.658 52.037 -0.084 0.000 0.633 632 A CB -0.562 18.294 19.000 -0.240 0.000 0.819 632 A HN 0.179 nan 8.150 nan 0.000 0.448 633 M N -0.317 119.258 119.600 -0.041 0.000 2.460 633 M HA -0.100 4.310 4.480 -0.116 0.000 0.263 633 M C 2.044 178.322 176.300 -0.037 0.000 1.071 633 M CA 1.677 56.946 55.300 -0.051 0.000 1.096 633 M CB -0.133 32.452 32.600 -0.024 0.000 1.408 633 M HN 0.787 nan 8.290 nan 0.000 0.463 634 T N -3.735 110.813 114.554 -0.010 0.000 3.071 634 T HA 0.052 4.333 4.350 -0.116 0.000 0.239 634 T C 1.630 176.329 174.700 -0.002 0.000 0.997 634 T CA -0.023 62.078 62.100 0.001 0.000 1.134 634 T CB -0.171 68.712 68.868 0.025 0.000 0.928 634 T HN 0.302 nan 8.240 nan 0.000 0.453 635 Q N 0.699 120.515 119.800 0.026 0.000 2.291 635 Q HA 0.205 4.476 4.340 -0.116 0.000 0.205 635 Q C 1.201 177.141 176.000 -0.100 0.000 0.970 635 Q CA 0.846 56.675 55.803 0.044 0.000 0.876 635 Q CB -0.145 28.729 28.738 0.226 0.000 0.935 635 Q HN 0.513 nan 8.270 nan 0.000 0.455 636 L N 1.238 122.312 121.223 -0.249 0.000 3.202 636 L HA 0.189 4.460 4.340 -0.116 0.000 0.278 636 L C 0.040 176.765 176.870 -0.243 0.000 1.268 636 L CA -0.500 54.098 54.840 -0.403 0.000 1.034 636 L CB 0.320 41.921 42.059 -0.763 0.000 1.407 636 L HN 0.019 nan 8.230 nan 0.000 0.581 637 K N -0.145 120.178 120.400 -0.128 0.000 2.286 637 K HA -0.025 4.225 4.320 -0.116 0.000 0.256 637 K C 0.407 176.979 176.600 -0.046 0.000 0.999 637 K CA -0.265 55.977 56.287 -0.076 0.000 0.908 637 K CB 0.466 32.942 32.500 -0.039 0.000 0.981 637 K HN 0.089 nan 8.250 nan 0.000 0.500 638 N N 0.655 119.338 118.700 -0.028 0.000 2.294 638 N HA -0.113 4.558 4.740 -0.116 0.000 0.263 638 N C 0.587 176.105 175.510 0.014 0.000 1.281 638 N CA 1.429 54.478 53.050 -0.002 0.000 0.846 638 N CB -0.026 38.459 38.487 -0.003 0.000 1.061 638 N HN 0.914 nan 8.380 nan 0.000 0.478 639 G N 2.031 110.852 108.800 0.035 0.000 2.254 639 G HA2 -0.247 3.643 3.960 -0.116 0.000 0.225 639 G HA3 -0.247 3.643 3.960 -0.116 0.000 0.225 639 G C 0.228 175.165 174.900 0.062 0.000 1.003 639 G CA 0.197 45.320 45.100 0.039 0.000 0.622 639 G HN 0.650 nan 8.290 nan 0.000 0.507 640 T N 1.834 116.435 114.554 0.079 0.000 2.934 640 T HA 0.418 4.699 4.350 -0.116 0.000 0.306 640 T C 0.339 175.176 174.700 0.228 0.000 1.042 640 T CA 0.636 62.810 62.100 0.123 0.000 1.145 640 T CB 1.017 69.935 68.868 0.084 0.000 0.982 640 T HN 0.340 nan 8.240 nan 0.000 0.544 641 K N 2.857 123.369 120.400 0.187 0.000 2.240 641 K HA 0.573 4.823 4.320 -0.116 0.000 0.271 641 K C -0.325 176.448 176.600 0.288 0.000 1.018 641 K CA -0.479 55.908 56.287 0.167 0.000 0.874 641 K CB 0.565 33.091 32.500 0.043 0.000 1.098 641 K HN 0.603 nan 8.250 nan 0.000 0.458 642 F N -0.953 119.053 119.950 0.093 0.000 2.894 642 F HA 0.778 5.235 4.527 -0.116 0.000 0.332 642 F C -1.167 174.744 175.800 0.187 0.000 1.192 642 F CA -1.435 56.646 58.000 0.135 0.000 0.980 642 F CB 0.878 39.947 39.000 0.115 0.000 1.448 642 F HN 0.039 nan 8.300 nan 0.000 0.514 643 V N 2.033 122.131 119.914 0.307 0.000 2.604 643 V HA 0.542 4.593 4.120 -0.116 0.000 0.305 643 V C -0.970 175.265 176.094 0.235 0.000 1.043 643 V CA -0.747 61.685 62.300 0.219 0.000 0.888 643 V CB 1.771 33.772 31.823 0.297 0.000 0.995 643 V HN 0.810 nan 8.190 nan 0.000 0.429 644 L N 4.683 125.999 121.223 0.155 0.000 2.341 644 L HA 0.662 4.932 4.340 -0.116 0.000 0.278 644 L C -0.571 176.413 176.870 0.190 0.000 1.005 644 L CA -0.377 54.566 54.840 0.172 0.000 0.818 644 L CB 1.525 43.630 42.059 0.077 0.000 1.259 644 L HN 0.598 nan 8.230 nan 0.000 0.418 645 K N 6.022 126.506 120.400 0.140 0.000 2.345 645 K HA 0.636 4.886 4.320 -0.116 0.000 0.255 645 K C -1.496 175.131 176.600 0.044 0.000 0.934 645 K CA -0.572 55.760 56.287 0.074 0.000 0.801 645 K CB 2.341 34.829 32.500 -0.020 0.000 1.137 645 K HN 0.507 nan 8.250 nan 0.000 0.424 646 L N 2.822 124.077 121.223 0.055 0.000 2.362 646 L HA 0.458 4.728 4.340 -0.116 0.000 0.271 646 L C -0.639 176.199 176.870 -0.053 0.000 1.002 646 L CA -1.218 53.652 54.840 0.050 0.000 0.818 646 L CB 1.167 43.299 42.059 0.123 0.000 1.298 646 L HN 0.525 nan 8.230 nan 0.000 0.420 647 Y N 2.104 122.447 120.300 0.073 0.000 2.497 647 Y HA 0.049 4.529 4.550 -0.116 0.000 0.334 647 Y C 0.835 176.755 175.900 0.032 0.000 1.199 647 Y CA 0.233 58.341 58.100 0.013 0.000 1.425 647 Y CB 0.610 39.047 38.460 -0.038 0.000 1.291 647 Y HN 0.462 nan 8.280 nan 0.000 0.562 648 K N 2.786 123.298 120.400 0.186 0.000 2.627 648 K HA 0.434 4.685 4.320 -0.116 0.000 0.269 648 K C -0.487 176.172 176.600 0.099 0.000 1.029 648 K CA -0.684 55.669 56.287 0.111 0.000 1.026 648 K CB 0.669 33.205 32.500 0.060 0.000 1.350 648 K HN 0.736 nan 8.250 nan 0.000 0.506 654 Q N 0.783 120.507 119.800 -0.127 0.000 2.268 654 Q HA 0.485 4.755 4.340 -0.116 0.000 0.289 654 Q C -0.535 175.337 176.000 -0.213 0.000 0.893 654 Q CA -0.038 55.664 55.803 -0.168 0.000 1.057 654 Q CB 0.968 29.580 28.738 -0.210 0.000 1.173 654 Q HN 0.275 nan 8.270 nan 0.000 0.449 655 A N 1.487 124.241 122.820 -0.110 0.000 2.990 655 A HA 0.291 4.542 4.320 -0.116 0.000 0.282 655 A C 0.461 178.110 177.584 0.108 0.000 1.688 655 A CA -0.158 51.885 52.037 0.010 0.000 1.391 655 A CB -0.401 18.680 19.000 0.135 0.000 1.112 655 A HN 0.220 nan 8.150 nan 0.000 0.588 656 S N 0.913 116.652 115.700 0.066 0.000 2.565 656 S HA 0.436 4.836 4.470 -0.116 0.000 0.290 656 S C 1.065 175.778 174.600 0.188 0.000 1.150 656 S CA -0.612 57.635 58.200 0.078 0.000 1.058 656 S CB 1.411 64.603 63.200 -0.014 0.000 1.032 656 S HN 0.688 nan 8.310 nan 0.000 0.510 657 R N 1.247 121.818 120.500 0.119 0.000 2.113 657 R HA -0.195 4.075 4.340 -0.116 0.000 0.244 657 R C 1.529 177.949 176.300 0.201 0.000 1.142 657 R CA 2.383 58.568 56.100 0.141 0.000 0.953 657 R CB -0.586 29.747 30.300 0.056 0.000 0.860 657 R HN 0.855 nan 8.270 nan 0.000 0.438 658 E N 0.374 120.555 120.200 -0.032 0.000 2.209 658 E HA -0.207 4.074 4.350 -0.116 0.000 0.196 658 E C 1.733 178.271 176.600 -0.103 0.000 0.993 658 E CA 1.230 57.467 56.400 -0.273 0.000 0.819 658 E CB -0.186 29.262 29.700 -0.420 0.000 0.745 658 E HN 0.333 nan 8.360 nan 0.000 0.477 659 L N -0.690 120.535 121.223 0.003 0.000 2.072 659 L HA -0.130 4.141 4.340 -0.116 0.000 0.205 659 L C 1.681 178.543 176.870 -0.013 0.000 1.079 659 L CA 1.551 56.351 54.840 -0.067 0.000 0.752 659 L CB -0.353 41.582 42.059 -0.208 0.000 0.906 659 L HN 0.135 nan 8.230 nan 0.000 0.436 660 Y N -1.076 119.234 120.300 0.017 0.000 2.145 660 Y HA -0.237 4.244 4.550 -0.116 0.000 0.286 660 Y C 2.200 178.045 175.900 -0.093 0.000 1.145 660 Y CA 1.866 59.954 58.100 -0.020 0.000 1.148 660 Y CB -0.726 37.653 38.460 -0.134 0.000 0.981 660 Y HN 0.120 nan 8.280 nan 0.000 0.507 661 F N 0.159 120.157 119.950 0.081 0.000 2.171 661 F HA -0.195 4.263 4.527 -0.116 0.000 0.300 661 F C 2.383 178.268 175.800 0.142 0.000 1.090 661 F CA 1.637 59.648 58.000 0.018 0.000 1.293 661 F CB -0.512 38.316 39.000 -0.286 0.000 1.013 661 F HN 0.066 nan 8.300 nan 0.000 0.486 662 E N 0.071 120.361 120.200 0.151 0.000 2.110 662 E HA -0.212 4.069 4.350 -0.116 0.000 0.193 662 E C 1.692 178.361 176.600 0.114 0.000 0.988 662 E CA 1.261 57.701 56.400 0.067 0.000 0.804 662 E CB -0.041 29.636 29.700 -0.040 0.000 0.745 662 E HN 0.280 nan 8.360 nan 0.000 0.458 663 D N -0.483 119.988 120.400 0.118 0.000 2.117 663 D HA -0.114 4.457 4.640 -0.116 0.000 0.198 663 D C 1.910 178.292 176.300 0.136 0.000 0.982 663 D CA 0.690 54.762 54.000 0.120 0.000 0.828 663 D CB 0.029 40.890 40.800 0.102 0.000 0.967 663 D HN 0.052 nan 8.370 nan 0.000 0.464 664 V N 0.772 120.796 119.914 0.183 0.000 2.453 664 V HA -0.167 3.884 4.120 -0.116 0.000 0.247 664 V C 2.396 178.576 176.094 0.142 0.000 1.048 664 V CA 1.350 63.766 62.300 0.193 0.000 1.049 664 V CB -0.305 31.706 31.823 0.314 0.000 0.672 664 V HN 0.153 nan 8.190 nan 0.000 0.457 665 K N 0.235 120.712 120.400 0.128 0.000 2.097 665 K HA -0.224 4.027 4.320 -0.116 0.000 0.206 665 K C 2.245 178.889 176.600 0.073 0.000 1.049 665 K CA 2.040 58.277 56.287 -0.083 0.000 0.933 665 K CB -0.231 32.091 32.500 -0.297 0.000 0.717 665 K HN 0.449 nan 8.250 nan 0.000 0.442 666 M N 0.785 120.477 119.600 0.154 0.000 2.108 666 M HA -0.263 4.147 4.480 -0.116 0.000 0.261 666 M C 2.270 178.607 176.300 0.063 0.000 1.066 666 M CA 1.960 57.386 55.300 0.210 0.000 1.107 666 M CB -0.115 32.634 32.600 0.249 0.000 1.356 666 M HN 0.253 nan 8.290 nan 0.000 0.406 667 Q N -0.004 119.821 119.800 0.042 0.000 2.124 667 Q HA -0.174 4.097 4.340 -0.116 0.000 0.202 667 Q C 1.882 177.862 176.000 -0.033 0.000 0.977 667 Q CA 2.065 57.859 55.803 -0.016 0.000 0.850 667 Q CB -0.000 28.754 28.738 0.027 0.000 0.901 667 Q HN 0.528 nan 8.270 nan 0.000 0.429 668 M N -0.699 118.917 119.600 0.026 0.000 2.175 668 M HA -0.105 4.306 4.480 -0.116 0.000 0.264 668 M C 2.159 178.499 176.300 0.067 0.000 1.063 668 M CA 0.879 56.207 55.300 0.048 0.000 1.119 668 M CB -0.821 31.858 32.600 0.131 0.000 1.377 668 M HN 0.138 nan 8.290 nan 0.000 0.415 669 V N 0.109 120.089 119.914 0.111 0.000 2.332 669 V HA -0.314 3.737 4.120 -0.116 0.000 0.248 669 V C 2.564 178.739 176.094 0.135 0.000 1.055 669 V CA 1.771 64.160 62.300 0.149 0.000 1.038 669 V CB -0.834 31.133 31.823 0.239 0.000 0.651 669 V HN 0.507 nan 8.190 nan 0.000 0.450 670 C N -0.834 118.436 119.300 -0.050 0.000 2.435 670 C HA -0.079 4.311 4.460 -0.116 0.000 0.279 670 C C 2.836 177.688 174.990 -0.230 0.000 1.321 670 C CA 0.541 59.390 59.018 -0.282 0.000 1.752 670 C CB -1.175 26.001 27.740 -0.941 0.000 1.959 670 C HN 0.491 nan 8.230 nan 0.000 0.500 671 R N 1.007 121.442 120.500 -0.109 0.000 2.091 671 R HA -0.145 4.125 4.340 -0.116 0.000 0.238 671 R C 1.745 178.126 176.300 0.136 0.000 1.136 671 R CA 1.783 57.947 56.100 0.107 0.000 0.959 671 R CB -0.323 30.024 30.300 0.078 0.000 0.856 671 R HN 0.515 nan 8.270 nan 0.000 0.437 672 D N -0.794 119.653 120.400 0.078 0.000 2.117 672 D HA -0.189 4.382 4.640 -0.116 0.000 0.197 672 D C 1.565 177.903 176.300 0.063 0.000 0.987 672 D CA 1.061 55.073 54.000 0.019 0.000 0.829 672 D CB -0.252 40.502 40.800 -0.078 0.000 0.961 672 D HN 0.293 nan 8.370 nan 0.000 0.460 673 W N 1.281 122.682 121.300 0.167 0.000 2.402 673 W HA 0.000 4.583 4.660 -0.129 0.000 0.286 673 W C 2.487 179.306 176.519 0.499 0.000 1.221 673 W CA 1.138 58.676 57.345 0.321 0.000 1.257 673 W CB -0.441 29.196 29.460 0.295 0.000 1.120 673 W HN 0.010 nan 8.180 nan 0.000 0.551 674 G N 0.318 109.465 108.800 0.579 0.000 2.421 674 G HA2 -0.283 3.607 3.960 -0.116 0.000 0.216 674 G HA3 -0.283 3.607 3.960 -0.116 0.000 0.216 674 G C 1.460 176.552 174.900 0.320 0.000 1.171 674 G CA 1.263 46.597 45.100 0.389 0.000 0.775 674 G HN 0.133 nan 8.290 nan 0.000 0.543 675 N N 0.645 119.487 118.700 0.237 0.000 2.104 675 N HA -0.100 4.571 4.740 -0.116 0.000 0.190 675 N C 1.983 177.593 175.510 0.166 0.000 1.024 675 N CA 1.238 54.382 53.050 0.157 0.000 0.853 675 N CB -0.332 38.211 38.487 0.092 0.000 1.008 675 N HN 0.420 nan 8.380 nan 0.000 0.424 676 K N -0.022 120.507 120.400 0.215 0.000 2.026 676 K HA -0.126 4.125 4.320 -0.116 0.000 0.208 676 K C 2.030 178.792 176.600 0.271 0.000 1.048 676 K CA 0.858 57.291 56.287 0.243 0.000 0.929 676 K CB -0.285 32.363 32.500 0.246 0.000 0.713 676 K HN 0.026 nan 8.250 nan 0.000 0.439 677 F N 2.484 122.479 119.950 0.075 0.000 2.065 677 F HA -0.297 4.231 4.527 0.003 0.000 0.298 677 F C 1.819 177.519 175.800 -0.167 0.000 1.112 677 F CA 1.970 59.753 58.000 -0.361 0.000 1.212 677 F CB -0.408 38.537 39.000 -0.091 0.000 0.975 677 F HN 0.167 nan 8.300 nan 0.000 0.476 678 N N 0.379 119.143 118.700 0.107 0.000 2.223 678 N HA -0.194 4.476 4.740 -0.116 0.000 0.185 678 N C 1.745 177.220 175.510 -0.058 0.000 1.016 678 N CA 1.435 54.492 53.050 0.012 0.000 0.863 678 N CB -0.626 37.915 38.487 0.090 0.000 0.983 678 N HN 0.524 nan 8.380 nan 0.000 0.429 679 Q N 0.495 120.284 119.800 -0.019 0.000 2.197 679 Q HA -0.051 4.219 4.340 -0.116 0.000 0.207 679 Q C 1.229 177.195 176.000 -0.056 0.000 0.984 679 Q CA 0.986 56.779 55.803 -0.016 0.000 0.869 679 Q CB 0.031 28.782 28.738 0.023 0.000 0.906 679 Q HN 0.258 nan 8.270 nan 0.000 0.426 680 K N 0.820 121.143 120.400 -0.128 0.000 2.574 680 K HA -0.044 4.207 4.320 -0.116 0.000 0.193 680 K C -0.148 176.354 176.600 -0.164 0.000 1.035 680 K CA 0.390 56.584 56.287 -0.154 0.000 0.982 680 K CB 0.094 32.440 32.500 -0.257 0.000 0.795 680 K HN 0.189 nan 8.250 nan 0.000 0.491 681 K N 1.099 121.408 120.400 -0.151 0.000 3.653 681 K HA -0.136 4.115 4.320 -0.116 0.000 0.275 681 K C -2.424 174.092 176.600 -0.141 0.000 0.962 681 K CA 0.096 56.315 56.287 -0.113 0.000 0.773 681 K CB -1.219 31.241 32.500 -0.066 0.000 1.463 681 K HN 0.272 nan 8.250 nan 0.000 0.450 682 P HA 0.128 nan 4.420 nan 0.000 0.276 682 P C -1.854 175.412 177.300 -0.057 0.000 1.261 682 P CA -1.309 61.683 63.100 -0.180 0.000 0.800 682 P CB 0.498 32.001 31.700 -0.328 0.000 1.066 683 P HA -0.061 nan 4.420 nan 0.000 0.216 683 P C 0.017 177.334 177.300 0.029 0.000 1.150 683 P CA 1.806 64.914 63.100 0.013 0.000 0.843 683 P CB 0.201 31.918 31.700 0.029 0.000 0.787 684 K N -0.447 119.990 120.400 0.063 0.000 2.443 684 K HA 0.298 4.549 4.320 -0.116 0.000 0.252 684 K C -0.356 176.321 176.600 0.127 0.000 0.933 684 K CA -0.908 55.425 56.287 0.077 0.000 0.792 684 K CB 1.849 34.397 32.500 0.080 0.000 1.185 684 K HN -0.286 nan 8.250 nan 0.000 0.425 685 K N 2.831 123.284 120.400 0.089 0.000 2.118 685 K HA 0.425 4.675 4.320 -0.116 0.000 0.264 685 K C 0.432 177.091 176.600 0.098 0.000 1.000 685 K CA -0.381 55.976 56.287 0.116 0.000 0.929 685 K CB 0.632 33.169 32.500 0.062 0.000 1.021 685 K HN 0.657 nan 8.250 nan 0.000 0.463 686 I N -2.679 117.953 120.570 0.103 0.000 3.100 686 I HA 0.587 4.687 4.170 -0.116 0.000 0.312 686 I C -0.400 175.701 176.117 -0.027 0.000 1.063 686 I CA -0.732 60.572 61.300 0.006 0.000 1.031 686 I CB 2.132 40.011 38.000 -0.202 0.000 1.243 686 I HN 0.546 nan 8.210 nan 0.000 0.483 687 E N 1.743 121.890 120.200 -0.089 0.000 2.388 687 E HA 0.389 4.669 4.350 -0.116 0.000 0.289 687 E C -2.170 174.359 176.600 -0.119 0.000 0.944 687 E CA -0.577 55.797 56.400 -0.043 0.000 0.792 687 E CB 1.727 31.410 29.700 -0.029 0.000 1.239 687 E HN 0.567 nan 8.360 nan 0.000 0.412 688 F N 3.347 123.312 119.950 0.025 0.000 2.404 688 F HA 0.381 4.835 4.527 -0.121 0.000 0.339 688 F C 0.627 176.437 175.800 0.016 0.000 1.105 688 F CA -0.690 57.334 58.000 0.039 0.000 1.087 688 F CB 0.957 39.977 39.000 0.033 0.000 1.143 688 F HN 0.312 nan 8.300 nan 0.000 0.491 689 L N 3.979 125.306 121.223 0.174 0.000 2.499 689 L HA 0.020 4.290 4.340 -0.116 0.000 0.281 689 L C 0.619 177.516 176.870 0.045 0.000 1.234 689 L CA -0.315 54.590 54.840 0.107 0.000 0.839 689 L CB 0.173 42.308 42.059 0.127 0.000 1.104 689 L HN 0.491 nan 8.230 nan 0.000 0.500 690 M N 1.292 120.847 119.600 -0.074 0.000 2.219 690 M HA 0.082 4.493 4.480 -0.116 0.000 0.307 690 M C 0.208 176.249 176.300 -0.431 0.000 1.116 690 M CA 0.745 55.820 55.300 -0.374 0.000 1.181 690 M CB 0.843 33.018 32.600 -0.707 0.000 1.410 690 M HN 0.656 nan 8.290 nan 0.000 0.454 691 S N 0.806 116.134 115.700 -0.619 0.000 2.556 691 S HA 0.781 5.181 4.470 -0.116 0.000 0.271 691 S C -2.169 172.229 174.600 -0.337 0.000 1.135 691 S CA -0.679 57.352 58.200 -0.282 0.000 0.858 691 S CB 1.299 64.485 63.200 -0.023 0.000 1.114 691 S HN 0.645 nan 8.310 nan 0.000 0.468 692 W N 1.939 123.352 121.300 0.189 0.000 3.167 692 W HA 0.504 5.096 4.660 -0.113 0.000 0.324 692 W C -1.335 175.301 176.519 0.195 0.000 1.230 692 W CA -0.762 56.718 57.345 0.225 0.000 1.184 692 W CB 1.615 31.178 29.460 0.171 0.000 1.414 692 W HN 0.450 nan 8.180 nan 0.000 0.551 693 V N 2.435 122.606 119.914 0.427 0.000 2.481 693 V HA 0.470 4.520 4.120 -0.116 0.000 0.286 693 V C -0.178 176.068 176.094 0.254 0.000 1.042 693 V CA -0.693 61.705 62.300 0.163 0.000 0.928 693 V CB 1.516 33.111 31.823 -0.379 0.000 0.986 693 V HN 0.256 nan 8.190 nan 0.000 0.462 694 V N 4.205 124.208 119.914 0.149 0.000 2.483 694 V HA 0.349 4.400 4.120 -0.116 0.000 0.297 694 V C -0.188 175.943 176.094 0.061 0.000 1.027 694 V CA -0.746 61.632 62.300 0.130 0.000 0.855 694 V CB 1.859 33.744 31.823 0.104 0.000 0.995 694 V HN 0.939 nan 8.190 nan 0.000 0.424 695 E N 5.271 125.527 120.200 0.092 0.000 2.152 695 E HA 0.326 4.606 4.350 -0.116 0.000 0.285 695 E C -0.716 175.871 176.600 -0.022 0.000 1.043 695 E CA -0.352 56.069 56.400 0.034 0.000 0.839 695 E CB 1.229 30.994 29.700 0.107 0.000 1.069 695 E HN 0.523 nan 8.360 nan 0.000 0.399 696 L N 5.571 126.772 121.223 -0.036 0.000 2.399 696 L HA 0.141 4.412 4.340 -0.116 0.000 0.257 696 L C 1.502 178.346 176.870 -0.045 0.000 1.236 696 L CA -0.065 54.750 54.840 -0.042 0.000 1.144 696 L CB -0.520 41.514 42.059 -0.040 0.000 1.379 696 L HN 0.657 nan 8.230 nan 0.000 0.414 697 I N -3.209 117.323 120.570 -0.064 0.000 2.756 697 I HA -0.101 4.000 4.170 -0.116 0.000 0.262 697 I C 0.981 177.083 176.117 -0.024 0.000 1.225 697 I CA 0.900 62.168 61.300 -0.053 0.000 1.472 697 I CB -0.134 37.802 38.000 -0.108 0.000 1.094 697 I HN 0.362 nan 8.210 nan 0.000 0.454 698 D N 1.636 122.022 120.400 -0.023 0.000 2.363 698 D HA 0.059 4.629 4.640 -0.116 0.000 0.220 698 D C 0.692 176.989 176.300 -0.005 0.000 0.994 698 D CA 0.501 54.499 54.000 -0.004 0.000 0.890 698 D CB 0.082 40.881 40.800 -0.001 0.000 0.906 698 D HN 0.471 nan 8.370 nan 0.000 0.530 699 R N 0.259 120.751 120.500 -0.013 0.000 2.486 699 R HA 0.400 4.670 4.340 -0.116 0.000 0.286 699 R C 0.181 176.477 176.300 -0.006 0.000 0.999 699 R CA -0.489 55.604 56.100 -0.012 0.000 0.993 699 R CB 1.314 31.601 30.300 -0.022 0.000 1.084 699 R HN -0.157 nan 8.270 nan 0.000 0.487 700 S N 3.760 119.459 115.700 -0.003 0.000 2.546 700 S HA 0.021 4.422 4.470 -0.116 0.000 0.290 700 S C -1.632 172.968 174.600 0.000 0.000 1.290 700 S CA -0.760 57.441 58.200 0.001 0.000 1.069 700 S CB 0.454 63.656 63.200 0.003 0.000 0.846 700 S HN 0.469 nan 8.310 nan 0.000 0.495 701 P HA -0.047 nan 4.420 nan 0.000 0.316 701 P C 1.020 178.322 177.300 0.004 0.000 1.508 701 P CA 0.318 63.419 63.100 0.003 0.000 0.741 701 P CB -0.384 31.319 31.700 0.006 0.000 1.593 702 S N 0.250 115.952 115.700 0.004 0.000 1.933 702 S HA -0.246 4.155 4.470 -0.116 0.000 0.528 702 S C 0.998 175.603 174.600 0.008 0.000 0.921 702 S CA 1.621 59.825 58.200 0.006 0.000 3.303 702 S CB -0.939 62.265 63.200 0.006 0.000 2.305 702 S HN 0.381 nan 8.310 nan 0.000 0.544 703 S N 1.642 117.349 115.700 0.011 0.000 2.549 703 S HA 0.284 4.684 4.470 -0.116 0.000 0.279 703 S C 0.722 175.330 174.600 0.012 0.000 1.321 703 S CA 0.696 58.904 58.200 0.013 0.000 1.054 703 S CB -0.042 63.168 63.200 0.017 0.000 0.899 703 S HN 0.937 nan 8.310 nan 0.000 0.497 704 N N 2.757 121.463 118.700 0.010 0.000 2.758 704 N HA -0.250 4.420 4.740 -0.116 0.000 0.245 704 N C 0.674 176.188 175.510 0.008 0.000 1.059 704 N CA 2.593 55.648 53.050 0.008 0.000 0.900 704 N CB -1.770 36.722 38.487 0.009 0.000 1.145 704 N HN 1.569 nan 8.380 nan 0.000 0.590 705 G N -3.209 105.595 108.800 0.008 0.000 2.159 705 G HA2 -0.262 3.629 3.960 -0.116 0.000 0.227 705 G HA3 -0.262 3.629 3.960 -0.116 0.000 0.227 705 G C -0.525 174.379 174.900 0.007 0.000 0.986 705 G CA 0.358 45.463 45.100 0.007 0.000 0.651 705 G HN 0.685 nan 8.290 nan 0.000 0.523 706 Q N 0.757 120.561 119.800 0.007 0.000 2.245 706 Q HA 0.490 4.761 4.340 -0.116 0.000 0.256 706 Q C -2.241 173.758 176.000 -0.001 0.000 0.942 706 Q CA -2.113 53.693 55.803 0.005 0.000 0.896 706 Q CB 1.666 30.409 28.738 0.008 0.000 1.272 706 Q HN 0.285 nan 8.270 nan 0.000 0.442 707 P HA 0.064 nan 4.420 nan 0.000 0.266 707 P C -0.249 177.027 177.300 -0.040 0.000 1.195 707 P CA 0.309 63.400 63.100 -0.014 0.000 0.768 707 P CB 0.601 32.298 31.700 -0.005 0.000 0.838 708 I N 3.022 123.565 120.570 -0.045 0.000 2.325 708 I HA 0.159 4.259 4.170 -0.116 0.000 0.291 708 I C 0.408 176.452 176.117 -0.122 0.000 1.019 708 I CA -0.486 60.775 61.300 -0.066 0.000 1.302 708 I CB 0.434 38.411 38.000 -0.038 0.000 1.401 708 I HN 0.134 nan 8.210 nan 0.000 0.485 709 L N 7.145 128.221 121.223 -0.245 0.000 2.313 709 L HA 0.688 4.959 4.340 -0.116 0.000 0.268 709 L C -0.102 176.604 176.870 -0.274 0.000 1.010 709 L CA -0.335 54.251 54.840 -0.423 0.000 0.814 709 L CB 1.813 43.283 42.059 -0.983 0.000 1.304 709 L HN 0.876 nan 8.230 nan 0.000 0.441 710 C N -1.509 117.719 119.300 -0.121 0.000 3.284 710 C HA 0.931 5.322 4.460 -0.116 0.000 0.348 710 C C -0.530 174.583 174.990 0.205 0.000 1.448 710 C CA -0.457 58.652 59.018 0.151 0.000 1.223 710 C CB 1.306 29.096 27.740 0.083 0.000 1.588 710 C HN 0.952 nan 8.230 nan 0.000 0.451 711 S N 0.448 116.273 115.700 0.209 0.000 2.599 711 S HA 0.907 5.307 4.470 -0.116 0.000 0.294 711 S C -0.740 174.006 174.600 0.244 0.000 1.094 711 S CA -0.358 57.971 58.200 0.215 0.000 0.931 711 S CB 1.479 64.791 63.200 0.187 0.000 1.093 711 S HN 1.951 nan 8.310 nan 0.000 0.488 712 I N -1.761 119.014 120.570 0.341 0.000 3.074 712 I HA 0.906 5.006 4.170 -0.116 0.000 0.310 712 I C -1.174 175.261 176.117 0.531 0.000 1.153 712 I CA -1.043 60.520 61.300 0.439 0.000 0.993 712 I CB 2.308 40.618 38.000 0.516 0.000 1.237 712 I HN 1.045 nan 8.210 nan 0.000 0.443 713 E N 1.754 122.288 120.200 0.557 0.000 2.409 713 E HA 0.520 4.800 4.350 -0.116 0.000 0.280 713 E C -3.196 173.702 176.600 0.497 0.000 1.079 713 E CA -1.901 54.811 56.400 0.520 0.000 0.840 713 E CB 1.522 31.417 29.700 0.325 0.000 1.309 713 E HN 0.305 nan 8.360 nan 0.000 0.447 714 P HA 0.041 nan 4.420 nan 0.000 0.270 714 P C -0.637 176.842 177.300 0.297 0.000 1.223 714 P CA -0.535 62.772 63.100 0.344 0.000 0.785 714 P CB 0.307 32.164 31.700 0.260 0.000 0.923 715 L N 2.673 124.052 121.223 0.260 0.000 2.367 715 L HA 0.221 4.492 4.340 -0.116 0.000 0.275 715 L C -0.829 176.141 176.870 0.167 0.000 1.129 715 L CA 0.158 55.124 54.840 0.211 0.000 0.839 715 L CB -0.457 41.700 42.059 0.163 0.000 1.133 715 L HN 0.180 nan 8.230 nan 0.000 0.453 716 L N 6.064 127.398 121.223 0.186 0.000 2.275 716 L HA 0.482 4.752 4.340 -0.116 0.000 0.288 716 L C -0.638 176.311 176.870 0.131 0.000 1.046 716 L CA -0.740 54.190 54.840 0.150 0.000 0.805 716 L CB 1.535 43.716 42.059 0.203 0.000 1.193 716 L HN 0.343 nan 8.230 nan 0.000 0.426 717 V N 2.784 122.743 119.914 0.075 0.000 2.417 717 V HA 0.929 4.980 4.120 -0.116 0.000 0.291 717 V C 0.481 176.601 176.094 0.043 0.000 1.024 717 V CA -0.135 62.197 62.300 0.054 0.000 0.861 717 V CB 0.905 32.743 31.823 0.025 0.000 0.985 717 V HN 1.039 nan 8.190 nan 0.000 0.436 718 G N 4.329 113.162 108.800 0.056 0.000 2.334 718 G HA2 0.020 3.911 3.960 -0.116 0.000 0.315 718 G HA3 0.020 3.911 3.960 -0.116 0.000 0.315 718 G C -1.019 173.928 174.900 0.078 0.000 1.284 718 G CA -0.983 44.143 45.100 0.043 0.000 0.985 718 G HN 0.630 nan 8.290 nan 0.000 0.504 719 E N 0.005 120.240 120.200 0.058 0.000 2.166 719 E HA 0.360 4.640 4.350 -0.116 0.000 0.279 719 E C -0.661 176.005 176.600 0.110 0.000 1.095 719 E CA -0.264 56.187 56.400 0.085 0.000 0.888 719 E CB 1.060 30.790 29.700 0.050 0.000 1.041 719 E HN 0.382 nan 8.360 nan 0.000 0.414 720 F N 4.131 124.093 119.950 0.020 0.000 2.444 720 F HA 0.157 4.617 4.527 -0.112 0.000 0.360 720 F C 0.051 175.865 175.800 0.024 0.000 1.106 720 F CA -0.157 57.856 58.000 0.021 0.000 1.170 720 F CB 0.331 39.356 39.000 0.041 0.000 1.113 720 F HN 0.170 nan 8.300 nan 0.000 0.521 721 K N 5.922 126.282 120.400 -0.068 0.000 2.371 721 K HA 0.283 4.533 4.320 -0.116 0.000 0.251 721 K C -1.147 175.447 176.600 -0.011 0.000 0.934 721 K CA -1.216 55.089 56.287 0.031 0.000 0.798 721 K CB 2.595 35.096 32.500 0.002 0.000 1.204 721 K HN 0.501 nan 8.250 nan 0.000 0.427 722 K N 2.379 122.839 120.400 0.100 0.000 2.211 722 K HA 0.198 4.449 4.320 -0.116 0.000 0.275 722 K C 0.018 176.659 176.600 0.069 0.000 1.024 722 K CA -0.311 56.034 56.287 0.097 0.000 0.887 722 K CB 0.687 33.273 32.500 0.144 0.000 1.084 722 K HN 0.530 nan 8.250 nan 0.000 0.463 723 N N 2.177 120.913 118.700 0.060 0.000 2.439 723 N HA -0.034 4.636 4.740 -0.116 0.000 0.176 723 N C -0.480 175.071 175.510 0.068 0.000 1.029 723 N CA 0.468 53.552 53.050 0.057 0.000 0.886 723 N CB 0.063 38.579 38.487 0.048 0.000 1.057 723 N HN 0.671 nan 8.380 nan 0.000 0.437 724 N N -0.524 118.224 118.700 0.080 0.000 2.525 724 N HA 0.262 4.932 4.740 -0.116 0.000 0.270 724 N C -0.712 174.862 175.510 0.107 0.000 1.321 724 N CA -0.742 52.370 53.050 0.103 0.000 0.797 724 N CB 1.413 39.991 38.487 0.153 0.000 1.529 724 N HN -0.086 nan 8.380 nan 0.000 0.491 725 S N -0.509 115.263 115.700 0.119 0.000 2.718 725 S HA 0.346 4.746 4.470 -0.116 0.000 0.292 725 S C 0.448 175.140 174.600 0.153 0.000 1.125 725 S CA -0.638 57.638 58.200 0.126 0.000 1.013 725 S CB 0.523 63.802 63.200 0.131 0.000 1.192 725 S HN 0.787 nan 8.310 nan 0.000 0.535 726 N N -0.543 118.257 118.700 0.167 0.000 2.313 726 N HA 0.003 4.674 4.740 -0.116 0.000 0.207 726 N C -0.525 175.250 175.510 0.442 0.000 1.141 726 N CA 0.009 53.196 53.050 0.228 0.000 0.830 726 N CB -0.294 38.257 38.487 0.106 0.000 1.008 726 N HN 0.694 nan 8.380 nan 0.000 0.481 727 Y N -0.527 119.855 120.300 0.138 0.000 2.810 727 Y HA 0.384 4.864 4.550 -0.116 0.000 0.244 727 Y C 1.091 177.023 175.900 0.053 0.000 1.092 727 Y CA -0.286 57.865 58.100 0.086 0.000 1.130 727 Y CB 0.432 38.924 38.460 0.054 0.000 1.219 727 Y HN 0.223 nan 8.280 nan 0.000 0.616 728 G N 0.204 109.038 108.800 0.057 0.000 2.195 728 G HA2 -0.086 3.804 3.960 -0.116 0.000 0.224 728 G HA3 -0.086 3.804 3.960 -0.116 0.000 0.224 728 G C 0.317 175.197 174.900 -0.032 0.000 0.990 728 G CA -0.124 44.945 45.100 -0.052 0.000 0.639 728 G HN 0.851 nan 8.290 nan 0.000 0.514 729 A N 0.256 123.095 122.820 0.032 0.000 2.366 729 A HA 0.696 4.947 4.320 -0.116 0.000 0.272 729 A C 0.243 177.845 177.584 0.030 0.000 1.135 729 A CA 0.153 52.205 52.037 0.025 0.000 0.804 729 A CB 1.112 20.143 19.000 0.051 0.000 1.064 729 A HN 1.118 nan 8.150 nan 0.000 0.499 730 V N 4.391 124.306 119.914 0.003 0.000 2.357 730 V HA 0.265 4.316 4.120 -0.116 0.000 0.284 730 V C 0.529 176.634 176.094 0.018 0.000 1.018 730 V CA -0.022 62.285 62.300 0.011 0.000 0.841 730 V CB 1.018 32.827 31.823 -0.023 0.000 0.991 730 V HN 0.887 nan 8.190 nan 0.000 0.437 731 L N 3.816 125.060 121.223 0.035 0.000 2.817 731 L HA 0.283 4.553 4.340 -0.116 0.000 0.248 731 L C 0.873 177.763 176.870 0.033 0.000 1.133 731 L CA 0.305 55.166 54.840 0.035 0.000 0.935 731 L CB 0.815 42.903 42.059 0.049 0.000 1.266 731 L HN 0.839 nan 8.230 nan 0.000 0.535 732 T N -4.686 109.888 114.554 0.033 0.000 2.841 732 T HA 0.215 4.495 4.350 -0.116 0.000 0.296 732 T C 0.363 175.078 174.700 0.026 0.000 1.166 732 T CA -0.562 61.555 62.100 0.029 0.000 1.007 732 T CB 1.458 70.346 68.868 0.033 0.000 1.253 732 T HN 0.041 nan 8.240 nan 0.000 0.511 733 N N -0.225 118.488 118.700 0.022 0.000 2.398 733 N HA 0.026 4.697 4.740 -0.116 0.000 0.188 733 N C 0.293 175.821 175.510 0.029 0.000 1.122 733 N CA -0.312 52.750 53.050 0.020 0.000 0.866 733 N CB -0.391 38.105 38.487 0.014 0.000 0.970 733 N HN 0.512 nan 8.380 nan 0.000 0.462 734 R N 0.052 120.575 120.500 0.038 0.000 2.643 734 R HA 0.154 4.425 4.340 -0.116 0.000 0.270 734 R C 0.560 176.899 176.300 0.066 0.000 1.061 734 R CA -0.014 56.115 56.100 0.049 0.000 1.107 734 R CB 0.597 30.928 30.300 0.051 0.000 0.999 734 R HN 0.093 nan 8.270 nan 0.000 0.460 735 S N 0.780 116.526 115.700 0.077 0.000 2.371 735 S HA -0.085 4.315 4.470 -0.116 0.000 0.221 735 S C 1.719 176.403 174.600 0.139 0.000 1.036 735 S CA 1.162 59.424 58.200 0.104 0.000 0.965 735 S CB 0.147 63.407 63.200 0.100 0.000 0.845 735 S HN 0.649 nan 8.310 nan 0.000 0.475 736 T N 2.963 117.595 114.554 0.129 0.000 2.720 736 T HA -0.063 4.218 4.350 -0.116 0.000 0.268 736 T C -0.795 173.952 174.700 0.079 0.000 1.037 736 T CA 1.409 63.600 62.100 0.152 0.000 1.144 736 T CB -1.359 67.593 68.868 0.141 0.000 0.864 736 T HN 0.340 nan 8.240 nan 0.000 0.444 737 P HA -0.046 nan 4.420 nan 0.000 0.216 737 P C 1.763 179.122 177.300 0.098 0.000 1.153 737 P CA 0.941 64.023 63.100 -0.029 0.000 0.848 737 P CB -0.067 31.622 31.700 -0.019 0.000 0.787 738 Q N -0.546 119.359 119.800 0.176 0.000 2.119 738 Q HA -0.040 4.231 4.340 -0.116 0.000 0.201 738 Q C 2.190 178.408 176.000 0.364 0.000 0.972 738 Q CA 1.683 57.670 55.803 0.307 0.000 0.847 738 Q CB -1.335 27.597 28.738 0.323 0.000 0.903 738 Q HN 0.203 nan 8.270 nan 0.000 0.433 739 A N 0.568 123.584 122.820 0.327 0.000 1.898 739 A HA -0.146 4.105 4.320 -0.116 0.000 0.216 739 A C 1.952 179.727 177.584 0.319 0.000 1.181 739 A CA 1.064 53.325 52.037 0.372 0.000 0.620 739 A CB -0.795 18.438 19.000 0.388 0.000 0.819 739 A HN 0.325 nan 8.150 nan 0.000 0.442 740 F N 1.379 121.285 119.950 -0.073 0.000 2.095 740 F HA -0.179 4.270 4.527 -0.131 0.000 0.298 740 F C 2.532 178.272 175.800 -0.101 0.000 1.104 740 F CA 1.885 59.653 58.000 -0.387 0.000 1.232 740 F CB -0.511 38.002 39.000 -0.811 0.000 0.987 740 F HN 0.194 nan 8.300 nan 0.000 0.475 741 S N -0.846 114.738 115.700 -0.194 0.000 2.353 741 S HA -0.299 4.101 4.470 -0.116 0.000 0.222 741 S C 2.028 176.360 174.600 -0.447 0.000 1.035 741 S CA 1.512 59.450 58.200 -0.436 0.000 1.025 741 S CB -0.865 62.122 63.200 -0.356 0.000 0.902 741 S HN 0.695 nan 8.310 nan 0.000 0.440 742 H N -0.618 118.292 119.070 -0.267 0.000 2.319 742 H HA -0.174 4.318 4.556 -0.108 0.000 0.299 742 H C 2.139 177.424 175.328 -0.070 0.000 1.092 742 H CA 1.678 57.630 56.048 -0.160 0.000 1.302 742 H CB -0.263 29.449 29.762 -0.084 0.000 1.373 742 H HN 0.419 nan 8.280 nan 0.000 0.497 743 F N 1.727 121.608 119.950 -0.116 0.000 2.087 743 F HA -0.311 4.166 4.527 -0.084 0.000 0.299 743 F C 2.856 178.503 175.800 -0.255 0.000 1.100 743 F CA 2.469 60.401 58.000 -0.113 0.000 1.226 743 F CB -0.781 38.297 39.000 0.130 0.000 0.983 743 F HN 0.303 nan 8.300 nan 0.000 0.479 744 T N -2.256 112.004 114.554 -0.490 0.000 2.867 744 T HA -0.280 4.000 4.350 -0.116 0.000 0.268 744 T C 1.850 176.112 174.700 -0.732 0.000 1.057 744 T CA 1.522 63.012 62.100 -1.018 0.000 1.136 744 T CB -1.240 66.826 68.868 -1.335 0.000 0.874 744 T HN 0.487 nan 8.240 nan 0.000 0.466 745 Y N 1.912 121.884 120.300 -0.546 0.000 2.184 745 Y HA 0.093 4.572 4.550 -0.119 0.000 0.290 745 Y C 2.564 178.327 175.900 -0.228 0.000 1.129 745 Y CA 1.481 59.368 58.100 -0.356 0.000 1.144 745 Y CB -0.411 37.882 38.460 -0.279 0.000 0.995 745 Y HN 0.367 nan 8.280 nan 0.000 0.513 746 E N -0.380 119.708 120.200 -0.187 0.000 2.028 746 E HA -0.186 4.095 4.350 -0.116 0.000 0.191 746 E C 1.970 178.414 176.600 -0.261 0.000 0.988 746 E CA 1.304 57.573 56.400 -0.218 0.000 0.799 746 E CB -0.292 29.329 29.700 -0.132 0.000 0.755 746 E HN 0.430 nan 8.360 nan 0.000 0.447 747 L N 0.899 121.924 121.223 -0.331 0.000 2.362 747 L HA -0.091 4.180 4.340 -0.116 0.000 0.219 747 L C 2.196 179.070 176.870 0.007 0.000 1.134 747 L CA 1.298 56.011 54.840 -0.211 0.000 0.807 747 L CB -0.087 41.752 42.059 -0.368 0.000 0.927 747 L HN 0.152 nan 8.230 nan 0.000 0.447 748 S N -1.809 113.860 115.700 -0.053 0.000 2.634 748 S HA 0.025 4.426 4.470 -0.116 0.000 0.221 748 S C 0.871 175.425 174.600 -0.077 0.000 0.952 748 S CA -0.292 57.933 58.200 0.042 0.000 0.930 748 S CB -0.433 62.756 63.200 -0.018 0.000 0.780 748 S HN 0.490 nan 8.310 nan 0.000 0.498 749 N N 2.784 121.394 118.700 -0.149 0.000 2.708 749 N HA -0.170 4.501 4.740 -0.116 0.000 0.249 749 N C -0.456 174.903 175.510 -0.251 0.000 1.097 749 N CA 1.297 54.245 53.050 -0.171 0.000 0.710 749 N CB -1.223 37.212 38.487 -0.087 0.000 1.032 749 N HN 0.783 nan 8.380 nan 0.000 0.551 750 K N -2.309 117.819 120.400 -0.452 0.000 3.391 750 K HA -0.230 4.021 4.320 -0.116 0.000 0.307 750 K C 0.471 176.955 176.600 -0.194 0.000 1.304 750 K CA 0.997 56.898 56.287 -0.643 0.000 0.904 750 K CB -1.058 31.064 32.500 -0.629 0.000 1.293 750 K HN 0.298 nan 8.250 nan 0.000 0.470 751 Q N -0.374 119.358 119.800 -0.113 0.000 2.424 751 Q HA 0.164 4.434 4.340 -0.116 0.000 0.204 751 Q C 1.165 177.183 176.000 0.030 0.000 0.933 751 Q CA 1.107 56.908 55.803 -0.003 0.000 0.929 751 Q CB 0.245 28.997 28.738 0.023 0.000 1.037 751 Q HN 0.727 nan 8.270 nan 0.000 0.511 752 M N -2.182 117.406 119.600 -0.021 0.000 2.790 752 M HA 0.550 4.961 4.480 -0.116 0.000 0.272 752 M C -1.876 174.337 176.300 -0.144 0.000 1.168 752 M CA -0.852 54.405 55.300 -0.071 0.000 0.829 752 M CB 2.288 34.807 32.600 -0.134 0.000 1.675 752 M HN -0.095 nan 8.290 nan 0.000 0.505 753 I N 1.638 122.065 120.570 -0.239 0.000 2.752 753 I HA 0.622 4.723 4.170 -0.116 0.000 0.295 753 I C -1.730 174.106 176.117 -0.468 0.000 1.219 753 I CA -0.986 60.081 61.300 -0.387 0.000 1.030 753 I CB 2.502 40.273 38.000 -0.381 0.000 1.259 753 I HN 0.663 nan 8.210 nan 0.000 0.423 754 V N 7.585 127.167 119.914 -0.555 0.000 2.364 754 V HA 0.469 4.520 4.120 -0.116 0.000 0.272 754 V C 0.232 176.152 176.094 -0.291 0.000 1.036 754 V CA -0.252 61.807 62.300 -0.401 0.000 0.880 754 V CB 0.993 32.639 31.823 -0.295 0.000 0.991 754 V HN 0.556 nan 8.190 nan 0.000 0.460 755 V N 0.993 120.773 119.914 -0.224 0.000 3.165 755 V HA 0.739 4.789 4.120 -0.116 0.000 0.307 755 V C 0.265 176.341 176.094 -0.029 0.000 1.281 755 V CA -0.884 61.348 62.300 -0.113 0.000 1.056 755 V CB 1.390 33.160 31.823 -0.088 0.000 1.178 755 V HN 0.623 nan 8.190 nan 0.000 0.475 756 D N 0.271 120.688 120.400 0.029 0.000 2.699 756 D HA -0.128 4.442 4.640 -0.116 0.000 0.239 756 D C -0.321 176.026 176.300 0.078 0.000 1.136 756 D CA 0.486 54.523 54.000 0.061 0.000 0.668 756 D CB -0.808 40.019 40.800 0.044 0.000 1.060 756 D HN 0.526 nan 8.370 nan 0.000 0.429 757 I N 1.724 122.322 120.570 0.047 0.000 2.406 757 I HA 0.100 4.201 4.170 -0.116 0.000 0.293 757 I C 1.042 177.159 176.117 0.000 0.000 1.101 757 I CA 0.485 61.758 61.300 -0.045 0.000 1.334 757 I CB 0.153 38.048 38.000 -0.175 0.000 1.421 757 I HN 0.210 nan 8.210 nan 0.000 0.513 758 Q N 5.055 124.901 119.800 0.076 0.000 2.418 758 Q HA 0.855 5.125 4.340 -0.116 0.000 0.282 758 Q C -0.527 175.367 176.000 -0.177 0.000 1.044 758 Q CA -0.998 54.815 55.803 0.017 0.000 0.813 758 Q CB 3.129 31.933 28.738 0.110 0.000 1.428 758 Q HN 0.682 nan 8.270 nan 0.000 0.402 759 G N 0.036 108.403 108.800 -0.722 0.000 2.368 759 G HA2 0.263 4.153 3.960 -0.116 0.000 0.269 759 G HA3 0.263 4.153 3.960 -0.116 0.000 0.269 759 G C -1.750 172.676 174.900 -0.790 0.000 1.291 759 G CA -0.281 44.210 45.100 -1.015 0.000 0.903 759 G HN 0.605 nan 8.290 nan 0.000 0.483 760 V N 2.049 121.638 119.914 -0.541 0.000 2.370 760 V HA 0.551 4.601 4.120 -0.116 0.000 0.283 760 V C 0.687 176.567 176.094 -0.356 0.000 1.023 760 V CA 0.423 62.530 62.300 -0.323 0.000 0.857 760 V CB 0.769 32.496 31.823 -0.159 0.000 0.985 760 V HN 0.963 nan 8.190 nan 0.000 0.443 761 D N 3.097 123.341 120.400 -0.260 0.000 3.771 761 D HA -0.238 4.332 4.640 -0.116 0.000 0.145 761 D C 0.488 176.545 176.300 -0.404 0.000 0.892 761 D CA 1.895 55.756 54.000 -0.233 0.000 1.080 761 D CB -0.276 40.419 40.800 -0.174 0.000 0.498 761 D HN 0.750 nan 8.370 nan 0.000 0.499 762 D N 0.634 120.777 120.400 -0.429 0.000 2.738 762 D HA 0.271 4.842 4.640 -0.116 0.000 0.246 762 D C -0.277 175.477 176.300 -0.909 0.000 1.270 762 D CA -0.195 53.421 54.000 -0.639 0.000 0.833 762 D CB 0.132 40.853 40.800 -0.132 0.000 1.040 762 D HN -0.024 nan 8.370 nan 0.000 0.487 763 L N 1.347 121.974 121.223 -0.993 0.000 2.298 763 L HA 0.333 4.604 4.340 -0.116 0.000 0.284 763 L C -1.364 174.972 176.870 -0.890 0.000 1.013 763 L CA -0.664 53.756 54.840 -0.701 0.000 0.824 763 L CB 0.741 42.591 42.059 -0.348 0.000 1.221 763 L HN -0.125 nan 8.230 nan 0.000 0.418 764 Y N 2.343 122.392 120.300 -0.419 0.000 2.549 764 Y HA 0.826 5.303 4.550 -0.122 0.000 0.339 764 Y C 0.531 176.344 175.900 -0.146 0.000 1.053 764 Y CA -0.742 57.089 58.100 -0.448 0.000 1.105 764 Y CB 2.343 40.272 38.460 -0.884 0.000 1.258 764 Y HN 0.549 nan 8.280 nan 0.000 0.478 765 T N -0.089 114.582 114.554 0.196 0.000 2.762 765 T HA 0.547 4.827 4.350 -0.116 0.000 0.301 765 T C -0.776 174.107 174.700 0.304 0.000 1.299 765 T CA -0.062 62.216 62.100 0.297 0.000 1.005 765 T CB 0.961 69.985 68.868 0.259 0.000 1.377 765 T HN 1.355 nan 8.240 nan 0.000 0.504 766 A N 1.682 124.648 122.820 0.244 0.000 2.745 766 A HA -0.056 4.194 4.320 -0.116 0.000 0.296 766 A C -2.241 175.439 177.584 0.161 0.000 1.500 766 A CA 0.727 52.871 52.037 0.178 0.000 0.766 766 A CB -2.097 17.007 19.000 0.174 0.000 1.030 766 A HN 0.578 nan 8.150 nan 0.000 0.489 767 P HA 0.380 nan 4.420 nan 0.000 0.274 767 P C -0.353 176.943 177.300 -0.007 0.000 1.256 767 P CA 0.163 63.322 63.100 0.097 0.000 0.795 767 P CB 0.645 32.380 31.700 0.060 0.000 1.038 768 Q N 0.345 120.096 119.800 -0.081 0.000 2.375 768 Q HA 0.559 4.830 4.340 -0.116 0.000 0.271 768 Q C -0.411 175.393 176.000 -0.326 0.000 1.074 768 Q CA -0.734 54.966 55.803 -0.171 0.000 0.808 768 Q CB 2.468 31.105 28.738 -0.168 0.000 1.327 768 Q HN 0.459 nan 8.270 nan 0.000 0.441 769 I N 1.595 121.937 120.570 -0.381 0.000 2.441 769 I HA 0.322 4.423 4.170 -0.116 0.000 0.295 769 I C -0.439 175.438 176.117 -0.401 0.000 0.994 769 I CA -0.626 60.370 61.300 -0.508 0.000 1.144 769 I CB 1.340 38.831 38.000 -0.850 0.000 1.314 769 I HN 0.491 nan 8.210 nan 0.000 0.445 770 H N 2.646 121.609 119.070 -0.178 0.000 2.457 770 H HA 0.515 5.001 4.556 -0.116 0.000 0.335 770 H C -0.266 175.032 175.328 -0.050 0.000 1.115 770 H CA -0.576 55.428 56.048 -0.073 0.000 1.219 770 H CB 1.723 31.447 29.762 -0.063 0.000 1.471 770 H HN 0.567 nan 8.280 nan 0.000 0.491 771 T N -0.118 114.538 114.554 0.171 0.000 2.907 771 T HA 0.226 4.507 4.350 -0.116 0.000 0.292 771 T C -2.194 172.574 174.700 0.113 0.000 1.043 771 T CA -2.421 59.764 62.100 0.141 0.000 1.003 771 T CB 2.129 71.113 68.868 0.193 0.000 1.084 771 T HN 0.222 nan 8.240 nan 0.000 0.483 772 P HA -0.089 nan 4.420 nan 0.000 0.215 772 P C 1.030 178.364 177.300 0.056 0.000 1.153 772 P CA 1.301 64.442 63.100 0.068 0.000 0.853 772 P CB -0.042 31.694 31.700 0.061 0.000 0.788 773 D N -1.838 118.598 120.400 0.061 0.000 2.355 773 D HA 0.050 4.621 4.640 -0.116 0.000 0.218 773 D C 1.433 177.763 176.300 0.050 0.000 1.004 773 D CA 0.792 54.821 54.000 0.047 0.000 0.880 773 D CB -1.157 39.667 40.800 0.040 0.000 0.911 773 D HN 0.213 nan 8.370 nan 0.000 0.528 774 G N 0.091 108.935 108.800 0.073 0.000 2.168 774 G HA2 -0.345 3.546 3.960 -0.116 0.000 0.263 774 G HA3 -0.345 3.546 3.960 -0.116 0.000 0.263 774 G C 0.110 175.053 174.900 0.071 0.000 0.977 774 G CA 0.531 45.678 45.100 0.078 0.000 0.659 774 G HN 0.511 nan 8.290 nan 0.000 0.533 775 K N 0.118 120.557 120.400 0.064 0.000 2.098 775 K HA 0.610 4.861 4.320 -0.116 0.000 0.258 775 K C 0.924 177.532 176.600 0.012 0.000 0.973 775 K CA 0.035 56.337 56.287 0.024 0.000 0.898 775 K CB 1.486 33.986 32.500 -0.001 0.000 1.057 775 K HN 1.347 nan 8.250 nan 0.000 0.447 776 G N 1.270 110.037 108.800 -0.056 0.000 2.828 776 G HA2 -0.234 3.656 3.960 -0.116 0.000 0.463 776 G HA3 -0.234 3.656 3.960 -0.116 0.000 0.463 776 G C -0.376 174.488 174.900 -0.059 0.000 1.394 776 G CA -0.346 44.643 45.100 -0.186 0.000 0.862 776 G HN 0.545 nan 8.290 nan 0.000 0.540 777 F N -2.259 117.681 119.950 -0.017 0.000 2.183 777 F HA -0.008 4.450 4.527 -0.114 0.000 0.318 777 F C 1.955 177.738 175.800 -0.029 0.000 0.129 777 F CA 2.015 60.002 58.000 -0.021 0.000 0.912 777 F CB -1.571 37.416 39.000 -0.022 0.000 4.135 777 F HN 1.882 nan 8.300 nan 0.000 0.137 778 G N -0.168 108.755 108.800 0.205 0.000 2.563 778 G HA2 0.453 4.344 3.960 -0.116 0.000 0.283 778 G HA3 0.453 4.344 3.960 -0.116 0.000 0.283 778 G C 0.601 175.525 174.900 0.040 0.000 1.309 778 G CA -0.332 44.821 45.100 0.087 0.000 1.022 778 G HN 0.711 nan 8.290 nan 0.000 0.501 779 L N 0.102 121.330 121.223 0.008 0.000 2.362 779 L HA 0.037 4.308 4.340 -0.116 0.000 0.219 779 L C 2.492 179.365 176.870 0.005 0.000 1.134 779 L CA 0.902 55.729 54.840 -0.021 0.000 0.807 779 L CB -0.060 41.963 42.059 -0.059 0.000 0.927 779 L HN 0.629 nan 8.230 nan 0.000 0.447 780 G N -1.084 107.728 108.800 0.020 0.000 3.371 780 G HA2 -0.092 3.799 3.960 -0.116 0.000 0.248 780 G HA3 -0.092 3.799 3.960 -0.116 0.000 0.248 780 G C 0.339 175.271 174.900 0.054 0.000 1.161 780 G CA -0.311 44.803 45.100 0.023 0.000 0.796 780 G HN 0.132 nan 8.290 nan 0.000 0.539 781 N N 1.104 119.856 118.700 0.086 0.000 2.402 781 N HA 0.181 4.851 4.740 -0.116 0.000 0.252 781 N C 0.604 176.256 175.510 0.237 0.000 1.118 781 N CA -0.185 52.977 53.050 0.186 0.000 0.945 781 N CB 0.672 39.260 38.487 0.167 0.000 1.147 781 N HN 0.070 nan 8.380 nan 0.000 0.495 782 L N 2.901 124.374 121.223 0.418 0.000 2.965 782 L HA 0.316 4.586 4.340 -0.116 0.000 0.254 782 L C 1.604 178.470 176.870 -0.008 0.000 1.220 782 L CA -0.334 54.571 54.840 0.108 0.000 1.023 782 L CB -0.419 41.662 42.059 0.036 0.000 1.355 782 L HN 0.712 nan 8.230 nan 0.000 0.545 783 G N 1.437 110.280 108.800 0.072 0.000 2.661 783 G HA2 -0.429 3.461 3.960 -0.116 0.000 0.327 783 G HA3 -0.429 3.461 3.960 -0.116 0.000 0.327 783 G C 0.942 175.809 174.900 -0.054 0.000 1.320 783 G CA 0.865 45.985 45.100 0.033 0.000 0.997 783 G HN 0.373 nan 8.290 nan 0.000 0.543 784 K N 0.571 120.958 120.400 -0.022 0.000 2.103 784 K HA 0.060 4.311 4.320 -0.116 0.000 0.207 784 K C 3.111 179.669 176.600 -0.071 0.000 1.048 784 K CA 1.680 57.949 56.287 -0.031 0.000 0.930 784 K CB -0.393 32.105 32.500 -0.004 0.000 0.716 784 K HN 0.606 nan 8.250 nan 0.000 0.444 785 A N 1.153 123.940 122.820 -0.055 0.000 1.877 785 A HA -0.114 4.136 4.320 -0.116 0.000 0.216 785 A C 2.433 179.958 177.584 -0.098 0.000 1.186 785 A CA 1.988 54.010 52.037 -0.025 0.000 0.620 785 A CB -1.236 17.815 19.000 0.085 0.000 0.822 785 A HN 0.435 nan 8.150 nan 0.000 0.443 786 G N -0.132 108.502 108.800 -0.276 0.000 2.422 786 G HA2 -0.171 3.719 3.960 -0.116 0.000 0.218 786 G HA3 -0.171 3.719 3.960 -0.116 0.000 0.218 786 G C 1.526 176.174 174.900 -0.419 0.000 1.146 786 G CA 1.093 45.810 45.100 -0.638 0.000 0.769 786 G HN 0.481 nan 8.290 nan 0.000 0.547 787 I N 1.007 121.380 120.570 -0.329 0.000 2.226 787 I HA -0.175 3.926 4.170 -0.116 0.000 0.245 787 I C 2.495 178.509 176.117 -0.171 0.000 1.100 787 I CA 0.834 62.007 61.300 -0.212 0.000 1.374 787 I CB -0.217 37.689 38.000 -0.156 0.000 1.057 787 I HN 0.072 nan 8.210 nan 0.000 0.413 788 N N 0.935 119.549 118.700 -0.143 0.000 2.166 788 N HA -0.155 4.516 4.740 -0.116 0.000 0.186 788 N C 1.771 177.193 175.510 -0.146 0.000 1.019 788 N CA 1.071 54.048 53.050 -0.122 0.000 0.856 788 N CB -0.240 38.188 38.487 -0.099 0.000 0.993 788 N HN 0.273 nan 8.380 nan 0.000 0.426 789 K N 0.811 121.091 120.400 -0.199 0.000 2.032 789 K HA -0.107 4.144 4.320 -0.116 0.000 0.209 789 K C 1.986 178.499 176.600 -0.145 0.000 1.048 789 K CA 0.625 56.759 56.287 -0.255 0.000 0.927 789 K CB -0.985 31.241 32.500 -0.457 0.000 0.712 789 K HN 0.229 nan 8.250 nan 0.000 0.441 790 F N 1.811 121.642 119.950 -0.198 0.000 2.095 790 F HA -0.181 4.275 4.527 -0.118 0.000 0.298 790 F C 2.140 177.839 175.800 -0.169 0.000 1.104 790 F CA 1.320 59.219 58.000 -0.168 0.000 1.232 790 F CB -0.232 38.647 39.000 -0.202 0.000 0.987 790 F HN -0.112 nan 8.300 nan 0.000 0.475 791 I N -0.359 120.166 120.570 -0.076 0.000 2.286 791 I HA -0.326 3.775 4.170 -0.116 0.000 0.248 791 I C 2.262 178.272 176.117 -0.178 0.000 1.115 791 I CA 1.697 62.918 61.300 -0.131 0.000 1.392 791 I CB -0.854 37.096 38.000 -0.084 0.000 1.065 791 I HN 0.168 nan 8.210 nan 0.000 0.418 792 T N -0.084 114.369 114.554 -0.168 0.000 2.665 792 T HA -0.190 4.091 4.350 -0.116 0.000 0.268 792 T C 1.719 176.314 174.700 -0.176 0.000 1.035 792 T CA 2.190 64.198 62.100 -0.152 0.000 1.151 792 T CB -0.402 68.379 68.868 -0.145 0.000 0.862 792 T HN 0.542 nan 8.240 nan 0.000 0.438 793 T N -1.325 113.089 114.554 -0.234 0.000 3.086 793 T HA 0.151 4.431 4.350 -0.116 0.000 0.250 793 T C 0.374 174.902 174.700 -0.286 0.000 1.074 793 T CA -0.339 61.625 62.100 -0.227 0.000 0.988 793 T CB -0.360 68.390 68.868 -0.197 0.000 0.988 793 T HN 0.395 nan 8.240 nan 0.000 0.530 794 H N 1.846 120.623 119.070 -0.488 0.000 2.819 794 H HA 0.567 5.051 4.556 -0.119 0.000 0.303 794 H C -0.280 174.896 175.328 -0.253 0.000 1.058 794 H CA -0.148 55.598 56.048 -0.503 0.000 1.471 794 H CB 0.714 30.032 29.762 -0.739 0.000 1.480 794 H HN 0.084 nan 8.280 nan 0.000 0.517 795 K N 5.021 124.962 120.400 -0.765 0.000 2.450 795 K HA 0.334 4.584 4.320 -0.116 0.000 0.257 795 K C -1.135 175.118 176.600 -0.579 0.000 0.953 795 K CA -0.512 55.463 56.287 -0.521 0.000 0.844 795 K CB 0.356 32.697 32.500 -0.265 0.000 1.103 795 K HN 0.626 nan 8.250 nan 0.000 0.429 796 C N 4.332 123.419 119.300 -0.356 0.000 2.657 796 C HA 0.174 4.564 4.460 -0.116 0.000 0.420 796 C C 0.538 175.518 174.990 -0.017 0.000 1.323 796 C CA -0.235 58.742 59.018 -0.070 0.000 1.894 796 C CB -1.214 26.607 27.740 0.135 0.000 2.681 796 C HN 1.058 nan 8.230 nan 0.000 0.613 797 N N 1.579 120.319 118.700 0.067 0.000 2.906 797 N HA 0.615 5.286 4.740 -0.116 0.000 0.327 797 N C 0.436 175.996 175.510 0.083 0.000 1.344 797 N CA -0.205 52.881 53.050 0.060 0.000 0.823 797 N CB 0.370 38.897 38.487 0.066 0.000 1.351 797 N HN 0.446 nan 8.380 nan 0.000 0.604 798 A N -0.482 122.379 122.820 0.069 0.000 2.015 798 A HA 0.004 4.254 4.320 -0.116 0.000 0.219 798 A C 1.772 179.402 177.584 0.077 0.000 1.163 798 A CA 1.260 53.334 52.037 0.062 0.000 0.646 798 A CB -1.022 18.005 19.000 0.046 0.000 0.806 798 A HN 0.398 nan 8.150 nan 0.000 0.448 799 V N -0.983 118.994 119.914 0.105 0.000 2.379 799 V HA -0.273 3.778 4.120 -0.116 0.000 0.245 799 V C 2.588 178.766 176.094 0.139 0.000 1.044 799 V CA 1.784 64.157 62.300 0.121 0.000 1.036 799 V CB -1.172 30.756 31.823 0.176 0.000 0.664 799 V HN 0.697 nan 8.190 nan 0.000 0.453 800 C N 0.670 120.080 119.300 0.184 0.000 2.391 800 C HA -0.222 4.169 4.460 -0.116 0.000 0.276 800 C C 3.103 178.164 174.990 0.118 0.000 1.217 800 C CA 1.205 60.337 59.018 0.189 0.000 1.766 800 C CB -1.411 26.500 27.740 0.285 0.000 2.046 800 C HN 0.640 nan 8.230 nan 0.000 0.475 801 A N -0.295 122.585 122.820 0.100 0.000 1.897 801 A HA -0.082 4.168 4.320 -0.116 0.000 0.215 801 A C 2.153 179.767 177.584 0.050 0.000 1.181 801 A CA 1.445 53.524 52.037 0.070 0.000 0.620 801 A CB -0.720 18.316 19.000 0.060 0.000 0.821 801 A HN 0.623 nan 8.150 nan 0.000 0.443 802 L N -0.583 120.666 121.223 0.044 0.000 2.081 802 L HA -0.141 4.129 4.340 -0.116 0.000 0.212 802 L C 1.979 178.856 176.870 0.012 0.000 1.080 802 L CA 1.448 56.301 54.840 0.020 0.000 0.754 802 L CB -0.155 41.910 42.059 0.009 0.000 0.893 802 L HN 0.406 nan 8.230 nan 0.000 0.433 803 L N -0.754 120.486 121.223 0.028 0.000 2.554 803 L HA -0.033 4.237 4.340 -0.116 0.000 0.226 803 L C 0.637 177.543 176.870 0.060 0.000 1.137 803 L CA 0.488 55.351 54.840 0.039 0.000 0.863 803 L CB -0.236 41.874 42.059 0.086 0.000 0.985 803 L HN 0.351 nan 8.230 nan 0.000 0.451 804 D N -0.298 120.130 120.400 0.047 0.000 3.017 804 D HA -0.173 4.398 4.640 -0.116 0.000 0.220 804 D C 0.023 176.341 176.300 0.030 0.000 1.141 804 D CA 0.445 54.469 54.000 0.039 0.000 0.848 804 D CB -1.006 39.815 40.800 0.034 0.000 1.102 804 D HN 0.115 nan 8.370 nan 0.000 0.427 805 L N 0.118 121.351 121.223 0.017 0.000 2.452 805 L HA 0.243 4.513 4.340 -0.116 0.000 0.267 805 L C 1.009 177.906 176.870 0.045 0.000 1.188 805 L CA -0.221 54.583 54.840 -0.060 0.000 0.821 805 L CB 0.378 42.249 42.059 -0.314 0.000 1.102 805 L HN 0.084 nan 8.230 nan 0.000 0.470 806 D N 0.813 121.263 120.400 0.083 0.000 2.317 806 D HA 0.086 4.657 4.640 -0.116 0.000 0.252 806 D C 0.890 177.346 176.300 0.260 0.000 1.174 806 D CA -0.235 53.856 54.000 0.151 0.000 0.866 806 D CB 1.796 42.672 40.800 0.126 0.000 1.127 806 D HN 0.227 nan 8.370 nan 0.000 0.467 807 V N 4.310 124.333 119.914 0.183 0.000 2.568 807 V HA -0.184 3.866 4.120 -0.116 0.000 0.253 807 V C 1.096 177.276 176.094 0.143 0.000 1.072 807 V CA 1.478 63.882 62.300 0.173 0.000 1.084 807 V CB -0.495 31.387 31.823 0.099 0.000 0.676 807 V HN 0.479 nan 8.190 nan 0.000 0.469 808 K N 0.714 121.188 120.400 0.124 0.000 2.235 808 K HA 0.537 4.787 4.320 -0.116 0.000 0.266 808 K C -0.533 176.141 176.600 0.123 0.000 0.980 808 K CA -0.375 55.968 56.287 0.092 0.000 0.849 808 K CB 1.768 34.306 32.500 0.064 0.000 1.098 808 K HN 0.159 nan 8.250 nan 0.000 0.445 809 L N 0.000 121.287 121.223 0.107 0.000 2.949 809 L HA 0.000 4.271 4.340 -0.116 0.000 0.249 809 L CA 0.000 54.943 54.840 0.172 0.000 0.813 809 L CB 0.000 42.142 42.059 0.139 0.000 0.961 809 L HN 0.000 nan 8.230 nan 0.000 0.502