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_C DATA FIRST_RESID 552 DATA SEQUENCE IXXETGEMGI LWEFDPIINK WIRLSMKLKV ERKPFAEGAL REAYHTVSLG DATA SEQUENCE VGTDENYPLG XTTKLFPPIE MISPISKNNE AMTQLKNGTK FVLKLYKKXX DATA SEQUENCE XQQASRELYF EDVKMQMVCR DWGNKFNQKK PPKKIEFLMS WVVELIDRSP DATA SEQUENCE SXNGQPILCS IEPLLVGEFK KNNSNYGAVL TNRSTPQAFS HFTYELSNKQ DATA SEQUENCE MIVVDIQGVD DLYTAPQIHT PDGKGFGLGN LGKAGINKFI TTHKCNAVCA DATA SEQUENCE LLDLDVK 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 0.000 176.120 176.117 0.004 0.000 1.063 552 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 552 I CB 0.000 38.002 38.000 0.004 0.000 1.214 556 T N 0.394 114.951 114.554 0.005 0.000 2.814 556 T HA 0.610 4.960 4.350 0.001 0.000 0.297 556 T C 0.054 174.757 174.700 0.005 0.000 0.956 556 T CA 0.997 63.100 62.100 0.005 0.000 1.123 556 T CB 0.208 69.078 68.868 0.003 0.000 0.902 556 T HN 0.578 nan 8.240 nan 0.000 0.528 557 G N 3.626 112.429 108.800 0.005 0.000 2.529 557 G HA2 0.545 4.505 3.960 0.001 0.000 0.238 557 G HA3 0.545 4.505 3.960 0.001 0.000 0.238 557 G C -1.560 173.341 174.900 0.002 0.000 1.207 557 G CA -0.578 44.524 45.100 0.004 0.000 0.928 557 G HN 0.819 nan 8.290 nan 0.000 0.495 558 E N -0.885 119.316 120.200 0.001 0.000 2.367 558 E HA 0.673 5.023 4.350 0.001 0.000 0.273 558 E C -0.872 175.725 176.600 -0.005 0.000 0.903 558 E CA -1.070 55.328 56.400 -0.003 0.000 0.764 558 E CB 1.953 31.645 29.700 -0.014 0.000 1.252 558 E HN 0.275 nan 8.360 nan 0.000 0.446 559 M N 1.243 120.836 119.600 -0.012 0.000 2.288 559 M HA 0.547 5.027 4.480 0.001 0.000 0.334 559 M C 0.279 176.533 176.300 -0.077 0.000 1.150 559 M CA -0.205 55.074 55.300 -0.035 0.000 1.118 559 M CB 1.028 33.615 32.600 -0.021 0.000 1.501 559 M HN 0.837 nan 8.290 nan 0.000 0.462 560 G N 1.722 110.453 108.800 -0.115 0.000 2.696 560 G HA2 0.695 4.655 3.960 0.001 0.000 0.295 560 G HA3 0.695 4.655 3.960 0.001 0.000 0.295 560 G C -1.367 173.415 174.900 -0.196 0.000 1.398 560 G CA -0.699 44.325 45.100 -0.127 0.000 0.920 560 G HN 0.619 nan 8.290 nan 0.000 0.492 561 I N 1.230 121.698 120.570 -0.170 0.000 2.315 561 I HA 0.302 4.473 4.170 0.001 0.000 0.291 561 I C -0.643 175.431 176.117 -0.073 0.000 1.006 561 I CA -0.574 60.614 61.300 -0.187 0.000 1.265 561 I CB 1.610 39.513 38.000 -0.162 0.000 1.387 561 I HN 0.228 nan 8.210 nan 0.000 0.475 562 L N 7.807 128.941 121.223 -0.149 0.000 2.296 562 L HA 0.516 4.857 4.340 0.001 0.000 0.286 562 L C -1.665 175.225 176.870 0.033 0.000 1.023 562 L CA -0.039 54.795 54.840 -0.011 0.000 0.812 562 L CB 1.065 43.065 42.059 -0.098 0.000 1.223 562 L HN 0.382 nan 8.230 nan 0.000 0.421 563 W N 4.239 125.689 121.300 0.251 0.000 2.532 563 W HA 0.561 5.222 4.660 0.000 0.000 0.321 563 W C -0.349 176.557 176.519 0.645 0.000 1.037 563 W CA -0.435 57.172 57.345 0.436 0.000 1.220 563 W CB 1.327 31.052 29.460 0.441 0.000 1.361 563 W HN 0.505 nan 8.180 nan 0.000 0.468 564 E N 3.147 123.839 120.200 0.820 0.000 2.171 564 E HA 0.435 4.786 4.350 0.001 0.000 0.271 564 E C -1.679 175.186 176.600 0.441 0.000 0.916 564 E CA -0.908 55.868 56.400 0.627 0.000 0.774 564 E CB 1.360 31.380 29.700 0.533 0.000 1.128 564 E HN 0.335 nan 8.360 nan 0.000 0.403 565 F N 3.552 123.452 119.950 -0.084 0.000 2.421 565 F HA 0.343 4.871 4.527 0.000 0.000 0.337 565 F C -0.699 174.921 175.800 -0.300 0.000 1.105 565 F CA -0.709 56.961 58.000 -0.551 0.000 1.049 565 F CB 1.412 39.673 39.000 -1.231 0.000 1.139 565 F HN 0.352 nan 8.300 nan 0.000 0.479 566 D N 7.931 127.678 120.400 -1.089 0.000 2.454 566 D HA 0.363 5.003 4.640 0.001 0.000 0.247 566 D C -2.134 173.586 176.300 -0.967 0.000 1.129 566 D CA -2.513 51.044 54.000 -0.738 0.000 0.877 566 D CB 1.988 42.555 40.800 -0.388 0.000 1.082 566 D HN 0.183 nan 8.370 nan 0.000 0.537 567 P HA -0.055 nan 4.420 nan 0.000 0.215 567 P C 1.763 178.924 177.300 -0.232 0.000 1.153 567 P CA 0.482 63.381 63.100 -0.336 0.000 0.853 567 P CB 0.527 32.203 31.700 -0.038 0.000 0.788 568 I N -0.289 120.164 120.570 -0.195 0.000 2.454 568 I HA -0.169 4.001 4.170 0.001 0.000 0.254 568 I C 1.768 177.807 176.117 -0.129 0.000 1.156 568 I CA 1.283 62.506 61.300 -0.128 0.000 1.433 568 I CB -0.111 37.831 38.000 -0.095 0.000 1.082 568 I HN -0.136 nan 8.210 nan 0.000 0.432 569 I N -2.751 117.710 120.570 -0.181 0.000 3.883 569 I HA 0.219 4.389 4.170 0.001 0.000 0.326 569 I C 0.723 176.748 176.117 -0.153 0.000 1.283 569 I CA -0.034 61.181 61.300 -0.143 0.000 1.161 569 I CB -0.268 37.657 38.000 -0.125 0.000 1.012 569 I HN 0.147 nan 8.210 nan 0.000 0.421 570 N N 2.755 121.313 118.700 -0.235 0.000 2.725 570 N HA -0.203 4.538 4.740 0.001 0.000 0.251 570 N C -1.074 174.359 175.510 -0.127 0.000 1.031 570 N CA 0.946 53.901 53.050 -0.159 0.000 0.720 570 N CB -0.626 37.868 38.487 0.012 0.000 0.930 570 N HN 0.664 nan 8.380 nan 0.000 0.543 571 K N -0.396 119.784 120.400 -0.366 0.000 2.532 571 K HA 0.297 4.617 4.320 0.001 0.000 0.265 571 K C -0.822 175.676 176.600 -0.169 0.000 0.948 571 K CA -0.637 55.586 56.287 -0.107 0.000 0.842 571 K CB 0.994 33.488 32.500 -0.011 0.000 1.392 571 K HN 0.032 nan 8.250 nan 0.000 0.436 572 W N 2.102 123.541 121.300 0.231 0.000 2.316 572 W HA 0.439 5.100 4.660 0.001 0.000 0.321 572 W C 0.189 176.859 176.519 0.252 0.000 1.203 572 W CA -0.392 57.172 57.345 0.365 0.000 1.214 572 W CB 0.541 30.327 29.460 0.543 0.000 1.169 572 W HN 0.248 nan 8.180 nan 0.000 0.561 573 I N 3.237 124.092 120.570 0.475 0.000 2.378 573 I HA 0.344 4.514 4.170 0.001 0.000 0.291 573 I C 0.100 176.338 176.117 0.202 0.000 0.992 573 I CA -1.144 60.312 61.300 0.259 0.000 1.154 573 I CB 1.373 39.478 38.000 0.174 0.000 1.315 573 I HN 0.290 nan 8.210 nan 0.000 0.448 574 R N 7.060 127.542 120.500 -0.030 0.000 2.255 574 R HA 0.736 5.076 4.340 0.001 0.000 0.326 574 R C -1.320 174.839 176.300 -0.235 0.000 0.986 574 R CA -0.322 55.555 56.100 -0.373 0.000 0.847 574 R CB 0.820 30.752 30.300 -0.614 0.000 1.111 574 R HN 0.625 nan 8.270 nan 0.000 0.452 575 L N 1.352 122.430 121.223 -0.241 0.000 2.194 575 L HA 0.594 4.934 4.340 0.001 0.000 0.248 575 L C -0.422 176.349 176.870 -0.165 0.000 1.071 575 L CA -0.964 53.790 54.840 -0.143 0.000 0.901 575 L CB 2.294 44.300 42.059 -0.089 0.000 1.497 575 L HN 0.695 nan 8.230 nan 0.000 0.442 576 S N 0.326 115.962 115.700 -0.108 0.000 2.599 576 S HA 0.905 5.375 4.470 0.001 0.000 0.294 576 S C -0.746 173.794 174.600 -0.101 0.000 1.094 576 S CA -0.702 57.431 58.200 -0.111 0.000 0.931 576 S CB 2.165 65.344 63.200 -0.035 0.000 1.093 576 S HN 0.679 nan 8.310 nan 0.000 0.488 577 M N 0.388 119.926 119.600 -0.104 0.000 2.683 577 M HA 0.689 5.169 4.480 0.001 0.000 0.274 577 M C -1.875 174.395 176.300 -0.049 0.000 1.272 577 M CA -0.781 54.468 55.300 -0.086 0.000 0.833 577 M CB 2.037 34.556 32.600 -0.135 0.000 1.708 577 M HN 0.747 nan 8.290 nan 0.000 0.463 578 K N 1.982 122.368 120.400 -0.024 0.000 2.378 578 K HA 0.791 5.111 4.320 0.001 0.000 0.252 578 K C -2.026 174.594 176.600 0.033 0.000 0.931 578 K CA -0.695 55.594 56.287 0.003 0.000 0.794 578 K CB 1.956 34.461 32.500 0.008 0.000 1.181 578 K HN 0.732 nan 8.250 nan 0.000 0.425 579 L N 0.014 121.265 121.223 0.047 0.000 2.469 579 L HA 0.632 4.972 4.340 0.001 0.000 0.256 579 L C -1.602 175.289 176.870 0.035 0.000 1.006 579 L CA -0.746 54.148 54.840 0.089 0.000 0.832 579 L CB 1.690 43.861 42.059 0.187 0.000 1.421 579 L HN 0.579 nan 8.230 nan 0.000 0.410 580 K N 1.147 121.555 120.400 0.013 0.000 2.450 580 K HA 0.743 5.063 4.320 0.001 0.000 0.257 580 K C -1.841 174.726 176.600 -0.055 0.000 0.953 580 K CA -0.721 55.555 56.287 -0.018 0.000 0.844 580 K CB 2.169 34.662 32.500 -0.012 0.000 1.103 580 K HN 0.732 nan 8.250 nan 0.000 0.429 581 V N 4.414 124.294 119.914 -0.058 0.000 2.417 581 V HA 0.271 4.391 4.120 0.001 0.000 0.291 581 V C -0.325 175.756 176.094 -0.023 0.000 1.024 581 V CA -0.512 61.746 62.300 -0.070 0.000 0.861 581 V CB 1.381 33.129 31.823 -0.124 0.000 0.985 581 V HN 0.892 nan 8.190 nan 0.000 0.436 582 E N 4.155 124.381 120.200 0.042 0.000 2.492 582 E HA -0.067 4.284 4.350 0.001 0.000 0.266 582 E C 1.003 177.674 176.600 0.118 0.000 1.047 582 E CA 0.412 56.869 56.400 0.096 0.000 0.968 582 E CB 0.593 30.393 29.700 0.165 0.000 0.960 582 E HN 0.690 nan 8.360 nan 0.000 0.452 583 R N 2.018 122.581 120.500 0.105 0.000 2.148 583 R HA -0.041 4.299 4.340 0.001 0.000 0.223 583 R C -0.067 176.361 176.300 0.213 0.000 1.088 583 R CA 1.116 57.276 56.100 0.100 0.000 0.985 583 R CB 0.308 30.645 30.300 0.062 0.000 0.880 583 R HN 0.243 nan 8.270 nan 0.000 0.451 584 K N 1.407 121.949 120.400 0.237 0.000 2.259 584 K HA 0.397 4.717 4.320 0.001 0.000 0.252 584 K C -2.552 174.113 176.600 0.108 0.000 0.936 584 K CA -2.420 53.989 56.287 0.203 0.000 0.810 584 K CB 2.063 34.619 32.500 0.094 0.000 1.143 584 K HN 0.021 nan 8.250 nan 0.000 0.427 585 P HA 0.003 nan 4.420 nan 0.000 0.272 585 P C -0.206 176.937 177.300 -0.262 0.000 1.223 585 P CA -0.093 62.602 63.100 -0.675 0.000 0.784 585 P CB 0.315 31.500 31.700 -0.857 0.000 0.923 586 F N -0.219 119.518 119.950 -0.353 0.000 2.717 586 F HA 0.664 5.192 4.527 0.000 0.000 0.295 586 F C 0.299 175.967 175.800 -0.221 0.000 1.117 586 F CA -0.313 57.546 58.000 -0.235 0.000 1.361 586 F CB 0.157 38.992 39.000 -0.276 0.000 1.112 586 F HN 0.408 nan 8.300 nan 0.000 0.594 587 A N 0.620 122.880 122.820 -0.934 0.000 2.610 587 A HA 0.711 5.031 4.320 0.001 0.000 0.291 587 A C -1.281 175.951 177.584 -0.587 0.000 1.086 587 A CA -0.438 51.175 52.037 -0.707 0.000 0.677 587 A CB 1.330 19.812 19.000 -0.862 0.000 1.278 587 A HN 0.488 nan 8.150 nan 0.000 0.414 588 E N -0.248 119.721 120.200 -0.385 0.000 2.437 588 E HA 0.712 5.062 4.350 0.001 0.000 0.280 588 E C -0.096 176.383 176.600 -0.203 0.000 1.044 588 E CA -0.616 55.609 56.400 -0.291 0.000 0.826 588 E CB 1.397 30.963 29.700 -0.224 0.000 1.358 588 E HN 1.266 nan 8.360 nan 0.000 0.459 589 G N -0.423 108.289 108.800 -0.147 0.000 3.222 589 G HA2 0.540 4.500 3.960 0.001 0.000 0.263 589 G HA3 0.540 4.500 3.960 0.001 0.000 0.263 589 G C 0.346 175.217 174.900 -0.048 0.000 1.312 589 G CA -0.364 44.684 45.100 -0.086 0.000 0.934 589 G HN 0.598 nan 8.290 nan 0.000 0.577 590 A N -1.165 121.645 122.820 -0.017 0.000 2.019 590 A HA 0.185 4.505 4.320 0.001 0.000 0.219 590 A C 1.992 179.587 177.584 0.019 0.000 1.164 590 A CA 1.306 53.342 52.037 -0.001 0.000 0.644 590 A CB -0.322 18.683 19.000 0.008 0.000 0.805 590 A HN 0.369 nan 8.150 nan 0.000 0.449 591 L N -2.893 118.351 121.223 0.035 0.000 2.653 591 L HA 0.266 4.606 4.340 0.001 0.000 0.230 591 L C 0.994 177.924 176.870 0.099 0.000 1.055 591 L CA 0.120 55.023 54.840 0.106 0.000 0.880 591 L CB 0.201 42.372 42.059 0.188 0.000 1.195 591 L HN 0.191 nan 8.230 nan 0.000 0.492 592 R N -0.189 120.302 120.500 -0.015 0.000 2.867 592 R HA 0.500 4.840 4.340 0.001 0.000 0.268 592 R C -0.986 175.244 176.300 -0.116 0.000 1.014 592 R CA -0.633 55.420 56.100 -0.078 0.000 0.946 592 R CB 2.299 32.481 30.300 -0.198 0.000 1.208 592 R HN -0.062 nan 8.270 nan 0.000 0.477 593 E N 0.127 120.258 120.200 -0.115 0.000 2.227 593 E HA 0.611 4.961 4.350 0.001 0.000 0.268 593 E C -1.317 175.104 176.600 -0.299 0.000 0.907 593 E CA -0.887 55.365 56.400 -0.246 0.000 0.786 593 E CB 2.243 31.802 29.700 -0.235 0.000 1.191 593 E HN 0.543 nan 8.360 nan 0.000 0.411 594 A N 2.422 124.900 122.820 -0.570 0.000 2.343 594 A HA 0.636 4.957 4.320 0.001 0.000 0.316 594 A C -1.701 175.520 177.584 -0.605 0.000 1.104 594 A CA -0.498 51.239 52.037 -0.500 0.000 0.768 594 A CB 0.503 19.108 19.000 -0.658 0.000 1.213 594 A HN 0.576 nan 8.150 nan 0.000 0.456 595 Y N 1.536 121.816 120.300 -0.033 0.000 2.409 595 Y HA 0.383 4.933 4.550 0.001 0.000 0.343 595 Y C 0.540 176.506 175.900 0.109 0.000 0.973 595 Y CA -0.652 57.493 58.100 0.075 0.000 1.064 595 Y CB 1.385 39.853 38.460 0.013 0.000 1.207 595 Y HN 0.650 nan 8.280 nan 0.000 0.452 596 H N 2.023 121.276 119.070 0.306 0.000 2.928 596 H HA 0.266 4.822 4.556 0.001 0.000 0.338 596 H C -0.393 174.873 175.328 -0.103 0.000 1.047 596 H CA 0.432 56.473 56.048 -0.012 0.000 1.435 596 H CB 0.876 30.563 29.762 -0.123 0.000 1.428 596 H HN 0.645 nan 8.280 nan 0.000 0.590 597 T N 2.075 116.511 114.554 -0.198 0.000 2.894 597 T HA 0.334 4.685 4.350 0.001 0.000 0.309 597 T C -0.654 173.733 174.700 -0.522 0.000 1.208 597 T CA -0.665 61.160 62.100 -0.459 0.000 1.016 597 T CB 2.358 70.713 68.868 -0.855 0.000 1.192 597 T HN 0.368 nan 8.240 nan 0.000 0.491 598 V N 1.440 121.185 119.914 -0.281 0.000 2.680 598 V HA 0.794 4.914 4.120 0.001 0.000 0.309 598 V C -0.191 175.981 176.094 0.130 0.000 1.052 598 V CA -0.503 61.758 62.300 -0.065 0.000 0.908 598 V CB 2.050 33.859 31.823 -0.023 0.000 1.001 598 V HN 0.972 nan 8.190 nan 0.000 0.431 599 S N 5.311 121.197 115.700 0.311 0.000 2.545 599 S HA 0.500 4.970 4.470 0.001 0.000 0.275 599 S C 0.210 174.874 174.600 0.107 0.000 1.299 599 S CA -0.445 57.923 58.200 0.279 0.000 1.048 599 S CB 0.651 63.961 63.200 0.183 0.000 0.938 599 S HN 0.709 nan 8.310 nan 0.000 0.496 600 L N 4.514 125.778 121.223 0.068 0.000 2.965 600 L HA 0.485 4.826 4.340 0.001 0.000 0.254 600 L C 0.814 177.689 176.870 0.008 0.000 1.220 600 L CA -0.077 54.782 54.840 0.031 0.000 1.023 600 L CB -0.130 41.944 42.059 0.026 0.000 1.355 600 L HN 0.950 nan 8.230 nan 0.000 0.545 601 G N -0.214 108.581 108.800 -0.009 0.000 2.528 601 G HA2 0.041 4.002 3.960 0.001 0.000 0.681 601 G HA3 0.041 4.002 3.960 0.001 0.000 0.681 601 G C -1.304 173.559 174.900 -0.062 0.000 1.340 601 G CA -1.033 44.048 45.100 -0.033 0.000 0.855 601 G HN -0.205 nan 8.290 nan 0.000 0.649 602 V N 1.166 121.033 119.914 -0.077 0.000 2.581 602 V HA 0.977 5.097 4.120 0.001 0.000 0.303 602 V C 1.062 177.121 176.094 -0.058 0.000 1.041 602 V CA 0.559 62.802 62.300 -0.095 0.000 0.907 602 V CB 1.392 33.134 31.823 -0.135 0.000 0.994 602 V HN 1.859 nan 8.190 nan 0.000 0.442 603 G N 1.796 110.566 108.800 -0.049 0.000 2.975 603 G HA2 0.694 4.654 3.960 0.001 0.000 0.291 603 G HA3 0.694 4.654 3.960 0.001 0.000 0.291 603 G C -0.331 174.555 174.900 -0.023 0.000 1.334 603 G CA 0.084 45.169 45.100 -0.025 0.000 0.843 603 G HN 0.792 nan 8.290 nan 0.000 0.548 604 T N -2.190 112.360 114.554 -0.007 0.000 2.824 604 T HA 0.404 4.755 4.350 0.001 0.000 0.277 604 T C 0.458 175.169 174.700 0.019 0.000 0.975 604 T CA 0.465 62.561 62.100 -0.006 0.000 0.966 604 T CB 1.648 70.513 68.868 -0.005 0.000 1.054 604 T HN 0.539 nan 8.240 nan 0.000 0.533 605 D N -1.148 119.257 120.400 0.008 0.000 2.368 605 D HA -0.009 4.631 4.640 0.001 0.000 0.218 605 D C 1.231 177.579 176.300 0.079 0.000 1.112 605 D CA -0.060 53.974 54.000 0.057 0.000 0.834 605 D CB -0.298 40.473 40.800 -0.048 0.000 0.953 605 D HN 0.908 nan 8.370 nan 0.000 0.505 606 E N 1.194 121.410 120.200 0.026 0.000 2.118 606 E HA -0.256 4.094 4.350 0.001 0.000 0.195 606 E C 1.111 177.680 176.600 -0.052 0.000 0.992 606 E CA 1.196 57.591 56.400 -0.009 0.000 0.804 606 E CB -0.765 28.923 29.700 -0.020 0.000 0.741 606 E HN 0.318 nan 8.360 nan 0.000 0.458 607 N N -0.698 117.925 118.700 -0.129 0.000 2.512 607 N HA -0.042 4.698 4.740 0.001 0.000 0.183 607 N C -0.588 174.649 175.510 -0.454 0.000 1.073 607 N CA 0.295 53.140 53.050 -0.342 0.000 0.911 607 N CB 0.076 38.241 38.487 -0.537 0.000 0.964 607 N HN 0.179 nan 8.380 nan 0.000 0.447 608 Y N 0.846 121.135 120.300 -0.020 0.000 2.478 608 Y HA 0.350 4.901 4.550 0.001 0.000 0.329 608 Y C -2.227 173.671 175.900 -0.004 0.000 0.967 608 Y CA -2.622 55.471 58.100 -0.010 0.000 1.255 608 Y CB 0.829 39.279 38.460 -0.017 0.000 1.103 608 Y HN -0.110 nan 8.280 nan 0.000 0.497 609 P HA -0.008 nan 4.420 nan 0.000 0.265 609 P C 0.392 177.751 177.300 0.099 0.000 1.193 609 P CA -0.113 63.032 63.100 0.074 0.000 0.765 609 P CB 1.052 32.782 31.700 0.051 0.000 0.823 610 L N 2.520 123.793 121.223 0.085 0.000 2.217 610 L HA 0.075 4.415 4.340 0.001 0.000 0.211 610 L C 1.727 178.651 176.870 0.090 0.000 1.107 610 L CA 1.473 56.375 54.840 0.103 0.000 0.783 610 L CB -1.511 40.606 42.059 0.096 0.000 0.919 610 L HN 0.658 nan 8.230 nan 0.000 0.442 614 T N 0.378 114.942 114.554 0.016 0.000 14.059 614 T HA -0.269 4.081 4.350 0.001 0.000 0.419 614 T C -0.409 174.301 174.700 0.017 0.000 1.441 614 T CA 2.608 64.718 62.100 0.016 0.000 2.333 614 T CB -1.195 67.686 68.868 0.022 0.000 2.762 614 T HN 1.324 nan 8.240 nan 0.000 0.312 615 K N 0.145 120.558 120.400 0.022 0.000 2.546 615 K HA 0.713 5.034 4.320 0.001 0.000 0.264 615 K C -2.245 174.377 176.600 0.036 0.000 0.937 615 K CA -0.761 55.541 56.287 0.025 0.000 0.833 615 K CB 1.664 34.173 32.500 0.014 0.000 1.378 615 K HN 0.644 nan 8.250 nan 0.000 0.432 616 L N 4.531 125.779 121.223 0.042 0.000 2.372 616 L HA 0.694 5.034 4.340 0.001 0.000 0.274 616 L C -2.011 174.878 176.870 0.031 0.000 0.988 616 L CA -0.290 54.571 54.840 0.034 0.000 0.833 616 L CB 1.019 43.092 42.059 0.023 0.000 1.236 616 L HN 0.732 nan 8.230 nan 0.000 0.410 617 F N 6.602 126.421 119.950 -0.218 0.000 2.607 617 F HA 0.680 5.208 4.527 0.000 0.000 0.322 617 F C -2.444 172.870 175.800 -0.810 0.000 1.176 617 F CA -1.548 56.209 58.000 -0.405 0.000 0.977 617 F CB 1.974 40.761 39.000 -0.356 0.000 1.242 617 F HN 0.403 nan 8.300 nan 0.000 0.465 618 P HA 0.177 nan 4.420 nan 0.000 0.269 618 P C -2.626 174.294 177.300 -0.633 0.000 1.215 618 P CA -0.816 61.405 63.100 -1.466 0.000 0.780 618 P CB -0.016 30.941 31.700 -1.238 0.000 0.898 619 P HA 0.033 nan 4.420 nan 0.000 0.271 619 P C 0.959 178.212 177.300 -0.078 0.000 1.218 619 P CA -0.159 62.834 63.100 -0.178 0.000 0.780 619 P CB 0.569 32.196 31.700 -0.122 0.000 0.901 620 I N 2.292 122.851 120.570 -0.019 0.000 2.236 620 I HA -0.273 3.898 4.170 0.001 0.000 0.249 620 I C 2.044 178.183 176.117 0.037 0.000 1.102 620 I CA 1.749 63.064 61.300 0.025 0.000 1.365 620 I CB -0.746 37.270 38.000 0.027 0.000 1.051 620 I HN 0.541 nan 8.210 nan 0.000 0.420 621 E N -0.256 119.957 120.200 0.022 0.000 2.333 621 E HA -0.220 4.130 4.350 0.001 0.000 0.198 621 E C 1.474 178.108 176.600 0.057 0.000 1.007 621 E CA 0.958 57.378 56.400 0.033 0.000 0.845 621 E CB -0.100 29.612 29.700 0.021 0.000 0.766 621 E HN 0.449 nan 8.360 nan 0.000 0.507 622 M N 0.891 120.534 119.600 0.071 0.000 2.419 622 M HA 0.330 4.810 4.480 0.001 0.000 0.252 622 M C 0.056 176.509 176.300 0.255 0.000 1.143 622 M CA 0.028 55.420 55.300 0.153 0.000 0.985 622 M CB 0.404 33.094 32.600 0.149 0.000 1.489 622 M HN 0.005 nan 8.290 nan 0.000 0.484 623 I N -0.240 120.447 120.570 0.195 0.000 2.406 623 I HA 0.188 4.359 4.170 0.001 0.000 0.290 623 I C 0.539 176.749 176.117 0.155 0.000 0.999 623 I CA -0.616 60.831 61.300 0.245 0.000 1.124 623 I CB 2.011 40.151 38.000 0.233 0.000 1.289 623 I HN -0.086 nan 8.210 nan 0.000 0.441 624 S N 7.161 122.951 115.700 0.149 0.000 2.533 624 S HA 0.230 4.701 4.470 0.001 0.000 0.282 624 S C -1.125 173.514 174.600 0.065 0.000 1.304 624 S CA -1.044 57.206 58.200 0.082 0.000 1.063 624 S CB 0.693 63.930 63.200 0.062 0.000 0.881 624 S HN 0.472 nan 8.310 nan 0.000 0.493 625 P HA 0.195 nan 4.420 nan 0.000 0.233 625 P C -0.230 177.083 177.300 0.021 0.000 1.167 625 P CA 0.650 63.768 63.100 0.031 0.000 0.770 625 P CB 0.051 31.765 31.700 0.024 0.000 0.837 626 I N -0.247 120.335 120.570 0.021 0.000 2.608 626 I HA 0.179 4.349 4.170 0.001 0.000 0.295 626 I C 0.439 176.566 176.117 0.017 0.000 1.049 626 I CA -0.490 60.818 61.300 0.014 0.000 1.063 626 I CB 2.360 40.365 38.000 0.009 0.000 1.248 626 I HN -0.262 nan 8.210 nan 0.000 0.424 627 S N 2.964 118.672 115.700 0.012 0.000 3.031 627 S HA 0.177 4.647 4.470 0.001 0.000 0.253 627 S C 0.979 175.587 174.600 0.013 0.000 0.996 627 S CA -0.557 57.653 58.200 0.017 0.000 1.098 627 S CB 0.116 63.324 63.200 0.013 0.000 1.042 627 S HN 0.690 nan 8.310 nan 0.000 0.593 628 K N 2.062 122.467 120.400 0.008 0.000 2.148 628 K HA 0.092 4.412 4.320 0.001 0.000 0.204 628 K C 0.069 176.675 176.600 0.009 0.000 1.050 628 K CA 0.800 57.091 56.287 0.006 0.000 0.942 628 K CB 0.011 32.513 32.500 0.003 0.000 0.724 628 K HN 0.449 nan 8.250 nan 0.000 0.446 629 N N 1.281 119.989 118.700 0.012 0.000 2.421 629 N HA 0.109 4.849 4.740 0.001 0.000 0.285 629 N C -1.418 174.110 175.510 0.030 0.000 1.027 629 N CA -0.363 52.697 53.050 0.017 0.000 0.918 629 N CB 1.461 39.953 38.487 0.009 0.000 1.152 629 N HN 0.294 nan 8.380 nan 0.000 0.485 630 N N -0.453 118.275 118.700 0.046 0.000 3.043 630 N HA 0.108 4.848 4.740 0.001 0.000 0.243 630 N C -0.160 175.417 175.510 0.111 0.000 1.347 630 N CA -0.618 52.484 53.050 0.086 0.000 0.896 630 N CB 1.095 39.643 38.487 0.102 0.000 1.501 630 N HN 0.115 nan 8.380 nan 0.000 0.504 631 E N 0.274 120.585 120.200 0.185 0.000 2.208 631 E HA -0.053 4.297 4.350 0.001 0.000 0.193 631 E C 1.653 178.398 176.600 0.241 0.000 0.988 631 E CA 1.111 57.647 56.400 0.226 0.000 0.828 631 E CB -0.291 29.580 29.700 0.285 0.000 0.763 631 E HN 0.693 nan 8.360 nan 0.000 0.478 632 A N 1.583 124.536 122.820 0.221 0.000 1.940 632 A HA -0.202 4.119 4.320 0.001 0.000 0.219 632 A C 2.181 179.690 177.584 -0.126 0.000 1.176 632 A CA 1.427 53.402 52.037 -0.104 0.000 0.631 632 A CB -0.380 18.465 19.000 -0.258 0.000 0.814 632 A HN 0.120 nan 8.150 nan 0.000 0.446 633 M N 0.126 119.700 119.600 -0.043 0.000 2.108 633 M HA -0.138 4.342 4.480 0.001 0.000 0.261 633 M C 2.338 178.618 176.300 -0.034 0.000 1.066 633 M CA 2.326 57.599 55.300 -0.044 0.000 1.107 633 M CB -1.849 30.743 32.600 -0.014 0.000 1.356 633 M HN 0.760 nan 8.290 nan 0.000 0.406 634 T N -2.589 111.964 114.554 -0.002 0.000 2.953 634 T HA -0.005 4.346 4.350 0.001 0.000 0.247 634 T C 1.737 176.442 174.700 0.009 0.000 1.029 634 T CA 0.386 62.491 62.100 0.008 0.000 1.144 634 T CB -0.305 68.580 68.868 0.029 0.000 0.870 634 T HN 0.403 nan 8.240 nan 0.000 0.446 635 Q N 0.642 120.462 119.800 0.034 0.000 2.369 635 Q HA 0.237 4.578 4.340 0.001 0.000 0.206 635 Q C 0.993 176.955 176.000 -0.063 0.000 0.963 635 Q CA 0.691 56.529 55.803 0.057 0.000 0.894 635 Q CB -0.116 28.756 28.738 0.222 0.000 0.965 635 Q HN 0.519 nan 8.270 nan 0.000 0.475 636 L N 1.292 122.403 121.223 -0.187 0.000 3.288 636 L HA 0.213 4.553 4.340 0.001 0.000 0.293 636 L C -0.135 176.628 176.870 -0.177 0.000 1.294 636 L CA -0.488 54.170 54.840 -0.303 0.000 1.006 636 L CB 0.364 42.039 42.059 -0.641 0.000 1.407 636 L HN 0.019 nan 8.230 nan 0.000 0.592 637 K N -0.368 119.980 120.400 -0.086 0.000 2.276 637 K HA 0.079 4.399 4.320 0.001 0.000 0.259 637 K C 0.188 176.776 176.600 -0.021 0.000 1.001 637 K CA -0.513 55.743 56.287 -0.051 0.000 0.927 637 K CB 0.769 33.253 32.500 -0.026 0.000 0.969 637 K HN 0.058 nan 8.250 nan 0.000 0.490 638 N N 0.597 119.288 118.700 -0.014 0.000 2.217 638 N HA -0.130 4.611 4.740 0.001 0.000 0.268 638 N C 0.617 176.138 175.510 0.018 0.000 1.290 638 N CA 1.786 54.839 53.050 0.005 0.000 0.831 638 N CB 0.072 38.559 38.487 0.001 0.000 1.057 638 N HN 0.928 nan 8.380 nan 0.000 0.481 639 G N 2.017 110.837 108.800 0.034 0.000 2.232 639 G HA2 -0.236 3.724 3.960 0.001 0.000 0.226 639 G HA3 -0.236 3.724 3.960 0.001 0.000 0.226 639 G C 0.213 175.144 174.900 0.053 0.000 0.996 639 G CA 0.159 45.279 45.100 0.033 0.000 0.626 639 G HN 0.633 nan 8.290 nan 0.000 0.509 640 T N 2.324 116.925 114.554 0.079 0.000 2.930 640 T HA 0.434 4.784 4.350 0.001 0.000 0.306 640 T C 0.394 175.209 174.700 0.192 0.000 1.045 640 T CA 0.419 62.591 62.100 0.120 0.000 1.134 640 T CB 1.126 70.062 68.868 0.113 0.000 0.961 640 T HN 0.347 nan 8.240 nan 0.000 0.545 641 K N 2.550 123.039 120.400 0.149 0.000 2.183 641 K HA 0.589 4.909 4.320 0.001 0.000 0.274 641 K C -0.457 176.286 176.600 0.238 0.000 1.009 641 K CA -0.508 55.844 56.287 0.109 0.000 0.888 641 K CB 0.832 33.338 32.500 0.010 0.000 1.078 641 K HN 0.631 nan 8.250 nan 0.000 0.459 642 F N -1.323 118.677 119.950 0.084 0.000 3.016 642 F HA 0.661 5.188 4.527 0.001 0.000 0.324 642 F C -1.441 174.460 175.800 0.168 0.000 1.196 642 F CA -1.305 56.769 58.000 0.124 0.000 0.929 642 F CB 0.751 39.817 39.000 0.109 0.000 1.440 642 F HN 0.074 nan 8.300 nan 0.000 0.505 643 V N 2.118 122.253 119.914 0.367 0.000 2.604 643 V HA 0.568 4.688 4.120 0.001 0.000 0.305 643 V C -1.000 175.290 176.094 0.327 0.000 1.043 643 V CA -0.732 61.725 62.300 0.262 0.000 0.888 643 V CB 1.749 33.763 31.823 0.319 0.000 0.995 643 V HN 0.845 nan 8.190 nan 0.000 0.429 644 L N 4.735 126.093 121.223 0.225 0.000 2.341 644 L HA 0.672 5.013 4.340 0.001 0.000 0.278 644 L C -0.595 176.416 176.870 0.234 0.000 1.005 644 L CA -0.387 54.594 54.840 0.236 0.000 0.818 644 L CB 1.536 43.685 42.059 0.149 0.000 1.259 644 L HN 0.599 nan 8.230 nan 0.000 0.418 645 K N 5.930 126.434 120.400 0.173 0.000 2.345 645 K HA 0.628 4.948 4.320 0.001 0.000 0.255 645 K C -1.465 175.201 176.600 0.109 0.000 0.934 645 K CA -0.536 55.823 56.287 0.120 0.000 0.801 645 K CB 2.335 34.859 32.500 0.039 0.000 1.137 645 K HN 0.508 nan 8.250 nan 0.000 0.424 646 L N 2.639 123.942 121.223 0.134 0.000 2.342 646 L HA 0.471 4.811 4.340 0.001 0.000 0.271 646 L C -0.606 176.324 176.870 0.101 0.000 1.008 646 L CA -1.184 53.751 54.840 0.158 0.000 0.818 646 L CB 1.126 43.296 42.059 0.186 0.000 1.296 646 L HN 0.520 nan 8.230 nan 0.000 0.427 647 Y N 1.321 121.751 120.300 0.218 0.000 2.411 647 Y HA 0.086 4.636 4.550 0.000 0.000 0.333 647 Y C 0.433 176.375 175.900 0.069 0.000 1.186 647 Y CA 0.068 58.224 58.100 0.094 0.000 1.381 647 Y CB 0.864 39.337 38.460 0.021 0.000 1.273 647 Y HN 0.393 nan 8.280 nan 0.000 0.546 648 K N 4.729 125.273 120.400 0.241 0.000 2.253 648 K HA 0.335 4.655 4.320 0.001 0.000 0.277 648 K C -0.772 175.888 176.600 0.101 0.000 1.053 648 K CA -0.432 55.932 56.287 0.129 0.000 0.892 648 K CB 0.510 33.056 32.500 0.076 0.000 1.102 648 K HN 0.673 nan 8.250 nan 0.000 0.469 654 Q N -0.167 119.532 119.800 -0.168 0.000 2.141 654 Q HA 0.504 4.844 4.340 0.001 0.000 0.295 654 Q C -0.365 175.559 176.000 -0.126 0.000 0.870 654 Q CA 0.351 56.098 55.803 -0.093 0.000 1.096 654 Q CB 0.322 29.036 28.738 -0.040 0.000 1.288 654 Q HN 0.254 nan 8.270 nan 0.000 0.418 655 A N 1.551 124.225 122.820 -0.243 0.000 2.433 655 A HA 0.431 4.751 4.320 0.001 0.000 0.250 655 A C 0.748 178.261 177.584 -0.118 0.000 1.113 655 A CA 0.548 52.452 52.037 -0.221 0.000 0.794 655 A CB 0.095 18.887 19.000 -0.346 0.000 1.067 655 A HN 0.743 nan 8.150 nan 0.000 0.510 656 S N -0.580 115.056 115.700 -0.108 0.000 2.646 656 S HA 0.312 4.783 4.470 0.001 0.000 0.273 656 S C 1.265 175.857 174.600 -0.012 0.000 1.168 656 S CA 0.232 58.394 58.200 -0.064 0.000 1.013 656 S CB 0.442 63.576 63.200 -0.109 0.000 1.098 656 S HN 0.761 nan 8.310 nan 0.000 0.544 657 R N 0.452 120.945 120.500 -0.011 0.000 2.103 657 R HA -0.160 4.181 4.340 0.001 0.000 0.242 657 R C 2.058 178.414 176.300 0.093 0.000 1.142 657 R CA 2.028 58.176 56.100 0.081 0.000 0.960 657 R CB -0.654 29.652 30.300 0.010 0.000 0.858 657 R HN 0.785 nan 8.270 nan 0.000 0.439 658 E N 0.346 120.414 120.200 -0.221 0.000 2.130 658 E HA -0.233 4.117 4.350 0.001 0.000 0.196 658 E C 1.729 178.334 176.600 0.010 0.000 0.998 658 E CA 1.357 57.568 56.400 -0.315 0.000 0.806 658 E CB -0.232 29.172 29.700 -0.493 0.000 0.738 658 E HN 0.222 nan 8.360 nan 0.000 0.459 659 L N -0.586 120.621 121.223 -0.027 0.000 2.083 659 L HA -0.160 4.180 4.340 0.001 0.000 0.209 659 L C 1.725 178.603 176.870 0.014 0.000 1.083 659 L CA 1.759 56.565 54.840 -0.057 0.000 0.752 659 L CB -0.509 41.420 42.059 -0.216 0.000 0.899 659 L HN 0.142 nan 8.230 nan 0.000 0.433 660 Y N -1.229 119.118 120.300 0.079 0.000 2.242 660 Y HA -0.163 4.387 4.550 0.001 0.000 0.291 660 Y C 2.204 178.062 175.900 -0.071 0.000 1.137 660 Y CA 1.865 59.965 58.100 -0.001 0.000 1.181 660 Y CB -0.585 37.793 38.460 -0.137 0.000 0.989 660 Y HN 0.147 nan 8.280 nan 0.000 0.527 661 F N 0.114 120.159 119.950 0.157 0.000 2.186 661 F HA -0.159 4.369 4.527 0.000 0.000 0.299 661 F C 2.197 178.133 175.800 0.227 0.000 1.090 661 F CA 1.380 59.442 58.000 0.103 0.000 1.307 661 F CB -0.503 38.431 39.000 -0.111 0.000 1.019 661 F HN 0.064 nan 8.300 nan 0.000 0.489 662 E N 0.073 120.458 120.200 0.308 0.000 2.110 662 E HA -0.202 4.148 4.350 0.001 0.000 0.193 662 E C 1.571 178.279 176.600 0.181 0.000 0.988 662 E CA 1.357 57.870 56.400 0.188 0.000 0.804 662 E CB -0.225 29.534 29.700 0.098 0.000 0.745 662 E HN 0.395 nan 8.360 nan 0.000 0.458 663 D N 0.205 120.714 120.400 0.181 0.000 2.123 663 D HA -0.093 4.547 4.640 0.001 0.000 0.200 663 D C 2.085 178.486 176.300 0.168 0.000 0.976 663 D CA 0.629 54.730 54.000 0.168 0.000 0.831 663 D CB -0.084 40.812 40.800 0.158 0.000 0.974 663 D HN -0.008 nan 8.370 nan 0.000 0.469 664 V N 1.026 121.064 119.914 0.207 0.000 2.358 664 V HA -0.197 3.923 4.120 0.001 0.000 0.246 664 V C 2.432 178.598 176.094 0.121 0.000 1.047 664 V CA 1.423 63.839 62.300 0.194 0.000 1.035 664 V CB -0.361 31.642 31.823 0.300 0.000 0.658 664 V HN 0.166 nan 8.190 nan 0.000 0.452 665 K N -0.001 120.455 120.400 0.094 0.000 2.057 665 K HA -0.233 4.088 4.320 0.001 0.000 0.207 665 K C 2.262 178.880 176.600 0.031 0.000 1.049 665 K CA 2.085 58.275 56.287 -0.162 0.000 0.931 665 K CB -0.227 32.076 32.500 -0.327 0.000 0.714 665 K HN 0.432 nan 8.250 nan 0.000 0.440 666 M N 0.858 120.549 119.600 0.153 0.000 2.108 666 M HA -0.278 4.202 4.480 0.001 0.000 0.261 666 M C 2.266 178.600 176.300 0.057 0.000 1.066 666 M CA 1.905 57.333 55.300 0.213 0.000 1.107 666 M CB -0.073 32.673 32.600 0.244 0.000 1.356 666 M HN 0.260 nan 8.290 nan 0.000 0.406 667 Q N -0.302 119.522 119.800 0.040 0.000 2.119 667 Q HA -0.153 4.187 4.340 0.001 0.000 0.201 667 Q C 1.895 177.877 176.000 -0.031 0.000 0.972 667 Q CA 1.620 57.412 55.803 -0.018 0.000 0.847 667 Q CB 0.067 28.825 28.738 0.033 0.000 0.903 667 Q HN 0.506 nan 8.270 nan 0.000 0.433 668 M N -0.527 119.088 119.600 0.024 0.000 2.229 668 M HA -0.111 4.369 4.480 0.001 0.000 0.264 668 M C 2.129 178.472 176.300 0.072 0.000 1.063 668 M CA 0.872 56.203 55.300 0.053 0.000 1.114 668 M CB -0.719 31.968 32.600 0.145 0.000 1.387 668 M HN 0.134 nan 8.290 nan 0.000 0.420 669 V N -0.074 119.900 119.914 0.100 0.000 2.343 669 V HA -0.289 3.831 4.120 0.001 0.000 0.247 669 V C 2.531 178.707 176.094 0.137 0.000 1.051 669 V CA 1.654 64.038 62.300 0.140 0.000 1.036 669 V CB -0.778 31.177 31.823 0.220 0.000 0.654 669 V HN 0.501 nan 8.190 nan 0.000 0.451 670 C N -0.787 118.492 119.300 -0.034 0.000 2.435 670 C HA -0.092 4.368 4.460 0.001 0.000 0.279 670 C C 2.840 177.717 174.990 -0.188 0.000 1.321 670 C CA 0.733 59.603 59.018 -0.246 0.000 1.752 670 C CB -1.207 25.999 27.740 -0.889 0.000 1.959 670 C HN 0.504 nan 8.230 nan 0.000 0.500 671 R N 1.030 121.486 120.500 -0.074 0.000 2.081 671 R HA -0.139 4.201 4.340 0.001 0.000 0.235 671 R C 1.680 178.065 176.300 0.142 0.000 1.131 671 R CA 1.731 57.901 56.100 0.117 0.000 0.960 671 R CB -0.265 30.083 30.300 0.079 0.000 0.856 671 R HN 0.482 nan 8.270 nan 0.000 0.436 672 D N -0.841 119.611 120.400 0.087 0.000 2.117 672 D HA -0.182 4.459 4.640 0.001 0.000 0.197 672 D C 1.545 177.882 176.300 0.062 0.000 0.987 672 D CA 1.063 55.079 54.000 0.026 0.000 0.829 672 D CB -0.313 40.443 40.800 -0.073 0.000 0.961 672 D HN 0.298 nan 8.370 nan 0.000 0.460 673 W N 1.397 122.799 121.300 0.171 0.000 2.363 673 W HA -0.052 4.608 4.660 0.000 0.000 0.296 673 W C 2.522 179.336 176.519 0.491 0.000 1.212 673 W CA 1.307 58.841 57.345 0.316 0.000 1.260 673 W CB -0.558 29.071 29.460 0.281 0.000 1.131 673 W HN 0.022 nan 8.180 nan 0.000 0.530 674 G N 0.253 109.417 108.800 0.608 0.000 2.440 674 G HA2 -0.302 3.659 3.960 0.001 0.000 0.218 674 G HA3 -0.302 3.659 3.960 0.001 0.000 0.218 674 G C 1.457 176.563 174.900 0.344 0.000 1.154 674 G CA 1.347 46.711 45.100 0.439 0.000 0.767 674 G HN 0.162 nan 8.290 nan 0.000 0.552 675 N N 0.498 119.345 118.700 0.245 0.000 2.166 675 N HA -0.078 4.662 4.740 0.001 0.000 0.186 675 N C 2.012 177.621 175.510 0.164 0.000 1.019 675 N CA 1.128 54.272 53.050 0.157 0.000 0.856 675 N CB -0.284 38.256 38.487 0.089 0.000 0.993 675 N HN 0.423 nan 8.380 nan 0.000 0.426 676 K N 0.122 120.649 120.400 0.210 0.000 2.057 676 K HA -0.121 4.199 4.320 0.001 0.000 0.207 676 K C 2.023 178.793 176.600 0.283 0.000 1.049 676 K CA 0.881 57.311 56.287 0.239 0.000 0.931 676 K CB -0.227 32.417 32.500 0.240 0.000 0.714 676 K HN 0.070 nan 8.250 nan 0.000 0.440 677 F N 2.095 122.104 119.950 0.098 0.000 2.102 677 F HA -0.197 4.330 4.527 0.001 0.000 0.298 677 F C 1.682 177.389 175.800 -0.156 0.000 1.105 677 F CA 1.590 59.388 58.000 -0.337 0.000 1.239 677 F CB -0.284 38.649 39.000 -0.112 0.000 0.991 677 F HN 0.114 nan 8.300 nan 0.000 0.474 678 N N 0.606 119.373 118.700 0.111 0.000 2.205 678 N HA -0.192 4.549 4.740 0.001 0.000 0.186 678 N C 1.622 177.088 175.510 -0.073 0.000 1.015 678 N CA 1.441 54.490 53.050 -0.003 0.000 0.862 678 N CB -0.554 37.984 38.487 0.086 0.000 0.986 678 N HN 0.559 nan 8.380 nan 0.000 0.429 679 Q N 0.008 119.790 119.800 -0.030 0.000 2.436 679 Q HA 0.029 4.369 4.340 0.001 0.000 0.209 679 Q C 0.949 176.918 176.000 -0.052 0.000 0.965 679 Q CA 0.627 56.417 55.803 -0.021 0.000 0.910 679 Q CB 0.172 28.922 28.738 0.020 0.000 0.980 679 Q HN 0.120 nan 8.270 nan 0.000 0.491 680 K N 0.719 121.045 120.400 -0.123 0.000 2.486 680 K HA 0.004 4.324 4.320 0.001 0.000 0.194 680 K C -0.011 176.494 176.600 -0.158 0.000 1.033 680 K CA 0.358 56.564 56.287 -0.136 0.000 1.004 680 K CB 0.286 32.667 32.500 -0.199 0.000 0.798 680 K HN 0.074 nan 8.250 nan 0.000 0.495 681 K N 0.666 120.966 120.400 -0.167 0.000 3.353 681 K HA -0.112 4.208 4.320 0.001 0.000 0.272 681 K C -2.363 174.148 176.600 -0.149 0.000 1.071 681 K CA 0.272 56.485 56.287 -0.124 0.000 0.789 681 K CB -1.838 30.619 32.500 -0.072 0.000 1.325 681 K HN 0.279 nan 8.250 nan 0.000 0.464 682 P HA 0.207 nan 4.420 nan 0.000 0.277 682 P C -1.752 175.509 177.300 -0.065 0.000 1.271 682 P CA -1.163 61.825 63.100 -0.187 0.000 0.795 682 P CB 0.361 31.851 31.700 -0.351 0.000 1.101 683 P HA -0.017 nan 4.420 nan 0.000 0.218 683 P C -0.103 177.210 177.300 0.023 0.000 1.149 683 P CA 1.649 64.754 63.100 0.008 0.000 0.817 683 P CB 0.229 31.944 31.700 0.025 0.000 0.785 684 K N -0.117 120.316 120.400 0.056 0.000 2.471 684 K HA 0.338 4.658 4.320 0.001 0.000 0.252 684 K C -0.363 176.308 176.600 0.118 0.000 0.938 684 K CA -0.667 55.659 56.287 0.065 0.000 0.796 684 K CB 2.412 34.951 32.500 0.065 0.000 1.161 684 K HN -0.138 nan 8.250 nan 0.000 0.425 685 K N 2.962 123.401 120.400 0.065 0.000 2.185 685 K HA 0.421 4.741 4.320 0.001 0.000 0.271 685 K C 0.280 176.901 176.600 0.035 0.000 1.013 685 K CA -0.424 55.915 56.287 0.087 0.000 0.943 685 K CB 0.795 33.312 32.500 0.028 0.000 0.998 685 K HN 0.561 nan 8.250 nan 0.000 0.468 686 I N -2.294 118.303 120.570 0.045 0.000 3.170 686 I HA 0.589 4.759 4.170 0.001 0.000 0.312 686 I C -0.961 175.060 176.117 -0.160 0.000 1.085 686 I CA -0.726 60.479 61.300 -0.158 0.000 0.999 686 I CB 2.246 40.094 38.000 -0.254 0.000 1.233 686 I HN 0.628 nan 8.210 nan 0.000 0.467 687 E N 1.417 121.427 120.200 -0.317 0.000 2.381 687 E HA 0.394 4.745 4.350 0.001 0.000 0.286 687 E C -2.193 174.232 176.600 -0.292 0.000 0.960 687 E CA -0.580 55.712 56.400 -0.180 0.000 0.793 687 E CB 1.900 31.523 29.700 -0.129 0.000 1.225 687 E HN 0.564 nan 8.360 nan 0.000 0.420 688 F N 3.077 122.995 119.950 -0.053 0.000 2.404 688 F HA 0.386 4.913 4.527 0.000 0.000 0.339 688 F C 0.580 176.370 175.800 -0.016 0.000 1.105 688 F CA -0.622 57.373 58.000 -0.009 0.000 1.087 688 F CB 0.986 40.002 39.000 0.026 0.000 1.143 688 F HN 0.314 nan 8.300 nan 0.000 0.491 689 L N 4.101 125.411 121.223 0.146 0.000 2.483 689 L HA 0.040 4.380 4.340 0.001 0.000 0.276 689 L C 0.504 177.393 176.870 0.031 0.000 1.213 689 L CA -0.382 54.511 54.840 0.089 0.000 0.843 689 L CB 0.232 42.360 42.059 0.114 0.000 1.107 689 L HN 0.468 nan 8.230 nan 0.000 0.487 690 M N 1.615 121.163 119.600 -0.088 0.000 2.250 690 M HA 0.046 4.527 4.480 0.001 0.000 0.325 690 M C 0.204 176.231 176.300 -0.454 0.000 1.084 690 M CA 0.783 55.850 55.300 -0.388 0.000 1.161 690 M CB 0.694 32.878 32.600 -0.694 0.000 1.481 690 M HN 0.633 nan 8.290 nan 0.000 0.449 691 S N 2.015 117.357 115.700 -0.597 0.000 2.569 691 S HA 0.795 5.265 4.470 0.001 0.000 0.280 691 S C -2.049 172.311 174.600 -0.399 0.000 1.111 691 S CA -0.679 57.338 58.200 -0.305 0.000 0.887 691 S CB 1.305 64.490 63.200 -0.026 0.000 1.095 691 S HN 0.646 nan 8.310 nan 0.000 0.476 692 W N 2.106 123.499 121.300 0.156 0.000 3.032 692 W HA 0.492 5.153 4.660 0.001 0.000 0.335 692 W C -1.194 175.414 176.519 0.149 0.000 1.154 692 W CA -0.806 56.648 57.345 0.183 0.000 1.204 692 W CB 1.661 31.195 29.460 0.123 0.000 1.416 692 W HN 0.424 nan 8.180 nan 0.000 0.521 693 V N 2.636 122.781 119.914 0.385 0.000 2.546 693 V HA 0.404 4.524 4.120 0.001 0.000 0.284 693 V C -0.080 176.125 176.094 0.184 0.000 1.050 693 V CA -0.536 61.823 62.300 0.099 0.000 0.981 693 V CB 1.332 32.926 31.823 -0.382 0.000 0.990 693 V HN 0.262 nan 8.190 nan 0.000 0.474 694 V N 4.279 124.213 119.914 0.033 0.000 2.525 694 V HA 0.337 4.458 4.120 0.001 0.000 0.299 694 V C -0.239 175.846 176.094 -0.015 0.000 1.034 694 V CA -0.800 61.535 62.300 0.059 0.000 0.863 694 V CB 1.919 33.764 31.823 0.037 0.000 0.999 694 V HN 0.949 nan 8.190 nan 0.000 0.423 695 E N 5.217 125.459 120.200 0.069 0.000 2.180 695 E HA 0.324 4.674 4.350 0.001 0.000 0.283 695 E C -0.604 175.985 176.600 -0.019 0.000 1.061 695 E CA -0.315 56.105 56.400 0.033 0.000 0.861 695 E CB 1.270 31.047 29.700 0.130 0.000 1.056 695 E HN 0.519 nan 8.360 nan 0.000 0.407 696 L N 5.530 126.729 121.223 -0.040 0.000 2.423 696 L HA 0.148 4.488 4.340 0.001 0.000 0.249 696 L C 1.519 178.369 176.870 -0.032 0.000 1.276 696 L CA -0.098 54.716 54.840 -0.044 0.000 1.199 696 L CB -0.486 41.540 42.059 -0.055 0.000 1.407 696 L HN 0.667 nan 8.230 nan 0.000 0.410 697 I N -3.430 117.116 120.570 -0.040 0.000 2.916 697 I HA -0.122 4.048 4.170 0.001 0.000 0.267 697 I C 0.913 177.026 176.117 -0.007 0.000 1.263 697 I CA 0.982 62.267 61.300 -0.026 0.000 1.471 697 I CB -0.102 37.861 38.000 -0.061 0.000 1.089 697 I HN 0.327 nan 8.210 nan 0.000 0.468 698 D N 1.533 121.925 120.400 -0.013 0.000 2.355 698 D HA 0.087 4.727 4.640 0.001 0.000 0.218 698 D C 0.579 176.879 176.300 -0.001 0.000 1.004 698 D CA 0.463 54.463 54.000 0.001 0.000 0.880 698 D CB 0.128 40.928 40.800 -0.002 0.000 0.911 698 D HN 0.452 nan 8.370 nan 0.000 0.528 699 R N 0.302 120.798 120.500 -0.007 0.000 2.407 699 R HA 0.411 4.751 4.340 0.001 0.000 0.303 699 R C 0.067 176.368 176.300 0.002 0.000 0.981 699 R CA -0.480 55.615 56.100 -0.007 0.000 0.905 699 R CB 1.518 31.806 30.300 -0.019 0.000 1.099 699 R HN -0.143 nan 8.270 nan 0.000 0.459 700 S N 4.050 119.752 115.700 0.004 0.000 2.558 700 S HA 0.022 4.492 4.470 0.001 0.000 0.293 700 S C -1.607 173.000 174.600 0.011 0.000 1.292 700 S CA -0.616 57.590 58.200 0.009 0.000 1.063 700 S CB 0.408 63.613 63.200 0.008 0.000 0.831 700 S HN 0.490 nan 8.310 nan 0.000 0.499 701 P HA 0.098 nan 4.420 nan 0.000 0.261 701 P C -0.147 177.163 177.300 0.018 0.000 1.650 701 P CA -0.101 63.010 63.100 0.019 0.000 0.846 701 P CB -0.588 31.125 31.700 0.021 0.000 1.758 705 G N 0.598 109.405 108.800 0.012 0.000 2.153 705 G HA2 -0.309 3.652 3.960 0.001 0.000 0.252 705 G HA3 -0.309 3.652 3.960 0.001 0.000 0.252 705 G C -0.410 174.501 174.900 0.018 0.000 0.994 705 G CA 0.289 45.398 45.100 0.014 0.000 0.698 705 G HN 0.454 nan 8.290 nan 0.000 0.521 706 Q N 0.392 120.204 119.800 0.020 0.000 2.296 706 Q HA 0.367 4.708 4.340 0.001 0.000 0.262 706 Q C -2.171 173.847 176.000 0.031 0.000 0.981 706 Q CA -1.610 54.209 55.803 0.027 0.000 0.905 706 Q CB 1.181 29.937 28.738 0.030 0.000 1.186 706 Q HN 0.298 nan 8.270 nan 0.000 0.399 707 P HA 0.174 nan 4.420 nan 0.000 0.279 707 P C -0.325 176.995 177.300 0.032 0.000 1.239 707 P CA -0.482 62.639 63.100 0.036 0.000 0.789 707 P CB 0.678 32.406 31.700 0.048 0.000 0.933 708 I N 3.439 124.018 120.570 0.015 0.000 2.452 708 I HA 0.150 4.320 4.170 0.001 0.000 0.287 708 I C 0.442 176.529 176.117 -0.048 0.000 1.079 708 I CA 0.041 61.339 61.300 -0.004 0.000 1.387 708 I CB -0.598 37.393 38.000 -0.015 0.000 1.404 708 I HN 0.232 nan 8.210 nan 0.000 0.522 709 L N 7.094 128.255 121.223 -0.102 0.000 2.303 709 L HA 0.717 5.057 4.340 0.001 0.000 0.266 709 L C 0.002 176.499 176.870 -0.620 0.000 1.011 709 L CA -0.150 54.496 54.840 -0.323 0.000 0.818 709 L CB 2.001 43.858 42.059 -0.338 0.000 1.326 709 L HN 0.908 nan 8.230 nan 0.000 0.435 710 C N -1.429 117.414 119.300 -0.762 0.000 3.320 710 C HA 0.945 5.405 4.460 0.001 0.000 0.335 710 C C -0.569 174.156 174.990 -0.442 0.000 1.430 710 C CA -0.560 58.071 59.018 -0.645 0.000 1.271 710 C CB 1.344 28.960 27.740 -0.207 0.000 1.609 710 C HN 0.930 nan 8.230 nan 0.000 0.457 711 S N 0.552 116.206 115.700 -0.076 0.000 2.566 711 S HA 0.882 5.352 4.470 0.001 0.000 0.298 711 S C -0.711 174.004 174.600 0.192 0.000 1.083 711 S CA -0.436 57.828 58.200 0.106 0.000 0.978 711 S CB 1.384 64.706 63.200 0.205 0.000 1.073 711 S HN 1.860 nan 8.310 nan 0.000 0.491 712 I N -1.310 119.436 120.570 0.294 0.000 3.042 712 I HA 0.903 5.073 4.170 0.001 0.000 0.310 712 I C -0.978 175.437 176.117 0.496 0.000 1.117 712 I CA -1.008 60.532 61.300 0.400 0.000 1.003 712 I CB 2.278 40.520 38.000 0.404 0.000 1.228 712 I HN 1.019 nan 8.210 nan 0.000 0.443 713 E N 2.187 122.701 120.200 0.523 0.000 2.429 713 E HA 0.563 4.914 4.350 0.001 0.000 0.280 713 E C -3.179 173.717 176.600 0.493 0.000 1.068 713 E CA -2.016 54.684 56.400 0.500 0.000 0.837 713 E CB 1.583 31.475 29.700 0.319 0.000 1.357 713 E HN 0.293 nan 8.360 nan 0.000 0.455 714 P HA 0.101 nan 4.420 nan 0.000 0.272 714 P C -0.761 176.719 177.300 0.300 0.000 1.240 714 P CA -0.586 62.723 63.100 0.348 0.000 0.791 714 P CB 0.353 32.213 31.700 0.267 0.000 0.978 715 L N 2.487 123.864 121.223 0.257 0.000 2.281 715 L HA 0.256 4.597 4.340 0.001 0.000 0.285 715 L C -0.861 176.108 176.870 0.164 0.000 1.074 715 L CA 0.030 54.992 54.840 0.203 0.000 0.817 715 L CB -0.477 41.672 42.059 0.150 0.000 1.168 715 L HN 0.167 nan 8.230 nan 0.000 0.434 716 L N 6.162 127.497 121.223 0.188 0.000 2.290 716 L HA 0.364 4.704 4.340 0.001 0.000 0.284 716 L C -0.377 176.573 176.870 0.133 0.000 1.078 716 L CA -0.536 54.400 54.840 0.159 0.000 0.815 716 L CB 1.272 43.462 42.059 0.218 0.000 1.162 716 L HN 0.346 nan 8.230 nan 0.000 0.435 717 V N 3.652 123.615 119.914 0.082 0.000 2.383 717 V HA 0.853 4.973 4.120 0.001 0.000 0.275 717 V C 0.618 176.744 176.094 0.054 0.000 1.036 717 V CA 0.259 62.594 62.300 0.058 0.000 0.889 717 V CB 0.609 32.450 31.823 0.031 0.000 0.985 717 V HN 1.045 nan 8.190 nan 0.000 0.459 718 G N 4.764 113.604 108.800 0.067 0.000 2.315 718 G HA2 -0.024 3.936 3.960 0.001 0.000 0.296 718 G HA3 -0.024 3.936 3.960 0.001 0.000 0.296 718 G C -0.860 174.096 174.900 0.093 0.000 1.289 718 G CA -0.934 44.201 45.100 0.058 0.000 0.996 718 G HN 0.568 nan 8.290 nan 0.000 0.487 719 E N 0.172 120.417 120.200 0.074 0.000 2.104 719 E HA 0.355 4.705 4.350 0.001 0.000 0.278 719 E C -0.573 176.105 176.600 0.129 0.000 1.127 719 E CA -0.274 56.185 56.400 0.099 0.000 0.897 719 E CB 0.860 30.597 29.700 0.061 0.000 1.043 719 E HN 0.380 nan 8.360 nan 0.000 0.410 720 F N 3.933 123.912 119.950 0.049 0.000 2.472 720 F HA 0.138 4.665 4.527 0.001 0.000 0.364 720 F C 0.062 175.892 175.800 0.051 0.000 1.090 720 F CA 0.070 58.104 58.000 0.056 0.000 1.188 720 F CB 0.332 39.377 39.000 0.076 0.000 1.105 720 F HN 0.170 nan 8.300 nan 0.000 0.536 721 K N 5.670 126.000 120.400 -0.117 0.000 2.371 721 K HA 0.291 4.611 4.320 0.001 0.000 0.251 721 K C -1.272 175.297 176.600 -0.052 0.000 0.934 721 K CA -1.201 55.089 56.287 0.006 0.000 0.798 721 K CB 2.453 34.950 32.500 -0.004 0.000 1.204 721 K HN 0.472 nan 8.250 nan 0.000 0.427 722 K N 2.420 122.863 120.400 0.072 0.000 2.240 722 K HA 0.231 4.552 4.320 0.001 0.000 0.271 722 K C -0.118 176.496 176.600 0.024 0.000 1.018 722 K CA -0.348 55.974 56.287 0.058 0.000 0.874 722 K CB 0.678 33.254 32.500 0.127 0.000 1.098 722 K HN 0.539 nan 8.250 nan 0.000 0.458 723 N N 2.231 120.923 118.700 -0.015 0.000 2.439 723 N HA -0.031 4.710 4.740 0.001 0.000 0.176 723 N C -0.426 175.097 175.510 0.022 0.000 1.029 723 N CA 0.493 53.538 53.050 -0.007 0.000 0.886 723 N CB 0.053 38.513 38.487 -0.046 0.000 1.057 723 N HN 0.685 nan 8.380 nan 0.000 0.437 724 N N -0.509 118.206 118.700 0.026 0.000 2.525 724 N HA 0.253 4.993 4.740 0.001 0.000 0.270 724 N C -0.799 174.754 175.510 0.071 0.000 1.321 724 N CA -0.726 52.365 53.050 0.068 0.000 0.797 724 N CB 1.406 39.969 38.487 0.128 0.000 1.529 724 N HN -0.072 nan 8.380 nan 0.000 0.491 725 S N -0.644 115.114 115.700 0.096 0.000 2.768 725 S HA 0.360 4.831 4.470 0.001 0.000 0.300 725 S C 0.462 175.143 174.600 0.134 0.000 1.122 725 S CA -0.612 57.652 58.200 0.106 0.000 0.995 725 S CB 0.659 63.928 63.200 0.115 0.000 1.195 725 S HN 0.778 nan 8.310 nan 0.000 0.547 726 N N -0.573 118.221 118.700 0.158 0.000 2.370 726 N HA -0.015 4.725 4.740 0.001 0.000 0.198 726 N C -0.410 175.352 175.510 0.420 0.000 1.156 726 N CA 0.118 53.304 53.050 0.227 0.000 0.839 726 N CB -0.404 38.184 38.487 0.168 0.000 0.989 726 N HN 0.723 nan 8.380 nan 0.000 0.468 727 Y N -0.653 119.727 120.300 0.132 0.000 2.811 727 Y HA 0.396 4.947 4.550 0.001 0.000 0.245 727 Y C 1.036 176.969 175.900 0.054 0.000 1.041 727 Y CA -0.139 58.007 58.100 0.076 0.000 1.110 727 Y CB 0.449 38.933 38.460 0.039 0.000 1.212 727 Y HN 0.191 nan 8.280 nan 0.000 0.635 728 G N 0.216 109.044 108.800 0.047 0.000 2.179 728 G HA2 -0.099 3.862 3.960 0.001 0.000 0.220 728 G HA3 -0.099 3.862 3.960 0.001 0.000 0.220 728 G C 0.322 175.213 174.900 -0.015 0.000 0.990 728 G CA -0.101 44.977 45.100 -0.038 0.000 0.646 728 G HN 0.884 nan 8.290 nan 0.000 0.517 729 A N -0.059 122.787 122.820 0.042 0.000 2.388 729 A HA 0.714 5.034 4.320 0.001 0.000 0.257 729 A C 0.223 177.828 177.584 0.034 0.000 1.095 729 A CA 0.231 52.286 52.037 0.031 0.000 0.791 729 A CB 1.200 20.232 19.000 0.053 0.000 1.029 729 A HN 1.154 nan 8.150 nan 0.000 0.489 730 V N 3.830 123.750 119.914 0.010 0.000 2.378 730 V HA 0.246 4.367 4.120 0.001 0.000 0.288 730 V C 0.028 176.132 176.094 0.017 0.000 1.016 730 V CA -0.183 62.126 62.300 0.016 0.000 0.840 730 V CB 1.094 32.909 31.823 -0.014 0.000 0.994 730 V HN 0.826 nan 8.190 nan 0.000 0.431 731 L N 3.628 124.867 121.223 0.028 0.000 2.575 731 L HA 0.268 4.608 4.340 0.001 0.000 0.228 731 L C 1.240 178.124 176.870 0.024 0.000 1.075 731 L CA 0.830 55.686 54.840 0.027 0.000 0.867 731 L CB -0.071 42.010 42.059 0.037 0.000 1.097 731 L HN 0.863 nan 8.230 nan 0.000 0.485 732 T N -5.331 109.237 114.554 0.024 0.000 2.888 732 T HA 0.328 4.678 4.350 0.001 0.000 0.288 732 T C 0.492 175.204 174.700 0.021 0.000 1.063 732 T CA -0.600 61.513 62.100 0.022 0.000 1.010 732 T CB 1.202 70.084 68.868 0.024 0.000 1.214 732 T HN 0.006 nan 8.240 nan 0.000 0.533 733 N N -0.808 117.904 118.700 0.020 0.000 2.412 733 N HA 0.088 4.828 4.740 0.001 0.000 0.184 733 N C 0.363 175.890 175.510 0.028 0.000 1.101 733 N CA -0.297 52.764 53.050 0.018 0.000 0.881 733 N CB 0.249 38.745 38.487 0.014 0.000 0.969 733 N HN 0.253 nan 8.380 nan 0.000 0.459 734 R N 0.506 121.028 120.500 0.036 0.000 2.643 734 R HA 0.116 4.456 4.340 0.001 0.000 0.270 734 R C 0.676 177.016 176.300 0.068 0.000 1.061 734 R CA -0.008 56.121 56.100 0.048 0.000 1.107 734 R CB 0.829 31.159 30.300 0.049 0.000 0.999 734 R HN 0.056 nan 8.270 nan 0.000 0.460 735 S N 0.865 116.614 115.700 0.081 0.000 2.371 735 S HA -0.087 4.383 4.470 0.001 0.000 0.221 735 S C 1.756 176.449 174.600 0.155 0.000 1.036 735 S CA 1.119 59.386 58.200 0.112 0.000 0.965 735 S CB 0.118 63.381 63.200 0.106 0.000 0.845 735 S HN 0.643 nan 8.310 nan 0.000 0.475 736 T N 3.119 117.763 114.554 0.150 0.000 2.635 736 T HA -0.080 4.271 4.350 0.001 0.000 0.267 736 T C -0.759 174.024 174.700 0.138 0.000 1.040 736 T CA 1.575 63.786 62.100 0.185 0.000 1.156 736 T CB -1.440 67.529 68.868 0.168 0.000 0.863 736 T HN 0.326 nan 8.240 nan 0.000 0.430 737 P HA -0.049 nan 4.420 nan 0.000 0.217 737 P C 1.674 179.043 177.300 0.116 0.000 1.150 737 P CA 0.979 64.085 63.100 0.010 0.000 0.832 737 P CB -0.062 31.605 31.700 -0.056 0.000 0.787 738 Q N -0.839 119.075 119.800 0.189 0.000 2.187 738 Q HA 0.056 4.396 4.340 0.001 0.000 0.199 738 Q C 2.168 178.405 176.000 0.394 0.000 0.957 738 Q CA 1.416 57.411 55.803 0.320 0.000 0.857 738 Q CB -1.106 27.836 28.738 0.340 0.000 0.929 738 Q HN 0.201 nan 8.270 nan 0.000 0.453 739 A N 0.415 123.449 122.820 0.358 0.000 1.968 739 A HA -0.125 4.196 4.320 0.001 0.000 0.217 739 A C 1.900 179.699 177.584 0.358 0.000 1.169 739 A CA 0.857 53.137 52.037 0.405 0.000 0.638 739 A CB -0.678 18.561 19.000 0.398 0.000 0.812 739 A HN 0.330 nan 8.150 nan 0.000 0.446 740 F N 1.260 121.225 119.950 0.024 0.000 2.102 740 F HA -0.134 4.393 4.527 0.001 0.000 0.298 740 F C 2.473 178.250 175.800 -0.039 0.000 1.105 740 F CA 1.825 59.691 58.000 -0.222 0.000 1.239 740 F CB -0.488 38.148 39.000 -0.606 0.000 0.991 740 F HN 0.184 nan 8.300 nan 0.000 0.474 741 S N -0.571 115.027 115.700 -0.170 0.000 2.359 741 S HA -0.328 4.142 4.470 0.001 0.000 0.223 741 S C 2.020 176.353 174.600 -0.445 0.000 1.039 741 S CA 1.680 59.609 58.200 -0.450 0.000 1.042 741 S CB -0.946 61.991 63.200 -0.438 0.000 0.915 741 S HN 0.695 nan 8.310 nan 0.000 0.439 742 H N -0.643 118.271 119.070 -0.259 0.000 2.319 742 H HA -0.174 4.383 4.556 0.001 0.000 0.299 742 H C 2.133 177.421 175.328 -0.066 0.000 1.092 742 H CA 1.678 57.641 56.048 -0.142 0.000 1.302 742 H CB -0.250 29.481 29.762 -0.051 0.000 1.373 742 H HN 0.432 nan 8.280 nan 0.000 0.497 743 F N 1.641 121.530 119.950 -0.102 0.000 2.091 743 F HA -0.295 4.232 4.527 0.001 0.000 0.299 743 F C 2.855 178.501 175.800 -0.258 0.000 1.103 743 F CA 2.347 60.281 58.000 -0.111 0.000 1.228 743 F CB -0.749 38.326 39.000 0.125 0.000 0.984 743 F HN 0.280 nan 8.300 nan 0.000 0.477 744 T N -2.146 112.125 114.554 -0.473 0.000 2.833 744 T HA -0.290 4.060 4.350 0.001 0.000 0.269 744 T C 1.841 176.106 174.700 -0.725 0.000 1.054 744 T CA 1.569 63.057 62.100 -1.020 0.000 1.135 744 T CB -1.219 66.855 68.868 -1.324 0.000 0.869 744 T HN 0.509 nan 8.240 nan 0.000 0.466 745 Y N 1.908 121.892 120.300 -0.527 0.000 2.184 745 Y HA 0.121 4.672 4.550 0.001 0.000 0.290 745 Y C 2.522 178.292 175.900 -0.218 0.000 1.129 745 Y CA 1.370 59.269 58.100 -0.335 0.000 1.144 745 Y CB -0.473 37.846 38.460 -0.235 0.000 0.995 745 Y HN 0.390 nan 8.280 nan 0.000 0.513 746 E N -0.175 119.905 120.200 -0.200 0.000 2.015 746 E HA -0.194 4.157 4.350 0.001 0.000 0.191 746 E C 1.810 178.242 176.600 -0.280 0.000 0.991 746 E CA 1.600 57.854 56.400 -0.243 0.000 0.802 746 E CB -0.365 29.232 29.700 -0.172 0.000 0.759 746 E HN 0.441 nan 8.360 nan 0.000 0.447 747 L N 0.909 121.929 121.223 -0.337 0.000 2.551 747 L HA -0.023 4.317 4.340 0.001 0.000 0.228 747 L C 2.002 178.877 176.870 0.008 0.000 1.153 747 L CA 0.952 55.665 54.840 -0.212 0.000 0.851 747 L CB 0.083 41.929 42.059 -0.355 0.000 0.959 747 L HN 0.167 nan 8.230 nan 0.000 0.451 748 S N -2.092 113.573 115.700 -0.059 0.000 2.605 748 S HA 0.043 4.513 4.470 0.001 0.000 0.217 748 S C 0.840 175.401 174.600 -0.065 0.000 0.958 748 S CA -0.356 57.876 58.200 0.054 0.000 0.919 748 S CB -0.327 62.860 63.200 -0.022 0.000 0.780 748 S HN 0.472 nan 8.310 nan 0.000 0.507 749 N N 2.867 121.477 118.700 -0.150 0.000 2.735 749 N HA -0.133 4.607 4.740 0.001 0.000 0.248 749 N C -0.714 174.650 175.510 -0.243 0.000 1.083 749 N CA 1.156 54.102 53.050 -0.172 0.000 0.703 749 N CB -0.978 37.459 38.487 -0.085 0.000 1.005 749 N HN 0.624 nan 8.380 nan 0.000 0.550 750 K N -1.955 118.169 120.400 -0.459 0.000 3.088 750 K HA -0.239 4.082 4.320 0.001 0.000 0.273 750 K C 0.602 177.125 176.600 -0.128 0.000 1.111 750 K CA 0.972 56.904 56.287 -0.592 0.000 0.803 750 K CB -1.463 30.681 32.500 -0.593 0.000 1.226 750 K HN 0.451 nan 8.250 nan 0.000 0.485 751 Q N -0.700 119.057 119.800 -0.073 0.000 2.424 751 Q HA 0.215 4.555 4.340 0.001 0.000 0.204 751 Q C 1.233 177.265 176.000 0.054 0.000 0.933 751 Q CA 1.151 56.968 55.803 0.024 0.000 0.929 751 Q CB 0.137 28.902 28.738 0.045 0.000 1.037 751 Q HN 0.774 nan 8.270 nan 0.000 0.511 752 M N -1.962 117.643 119.600 0.008 0.000 2.895 752 M HA 0.558 5.039 4.480 0.001 0.000 0.271 752 M C -1.578 174.641 176.300 -0.134 0.000 1.174 752 M CA -0.822 54.444 55.300 -0.056 0.000 0.816 752 M CB 2.268 34.792 32.600 -0.126 0.000 1.647 752 M HN -0.123 nan 8.290 nan 0.000 0.506 753 I N 1.219 121.635 120.570 -0.257 0.000 2.692 753 I HA 0.654 4.824 4.170 0.001 0.000 0.293 753 I C -1.716 174.094 176.117 -0.512 0.000 1.200 753 I CA -1.045 60.009 61.300 -0.410 0.000 1.036 753 I CB 2.394 40.157 38.000 -0.394 0.000 1.258 753 I HN 0.650 nan 8.210 nan 0.000 0.421 754 V N 7.585 127.145 119.914 -0.590 0.000 2.383 754 V HA 0.538 4.658 4.120 0.001 0.000 0.275 754 V C 0.162 176.051 176.094 -0.342 0.000 1.036 754 V CA -0.253 61.784 62.300 -0.438 0.000 0.889 754 V CB 1.021 32.656 31.823 -0.312 0.000 0.985 754 V HN 0.563 nan 8.190 nan 0.000 0.459 755 V N 0.850 120.597 119.914 -0.279 0.000 3.119 755 V HA 0.750 4.871 4.120 0.001 0.000 0.309 755 V C 0.118 176.165 176.094 -0.078 0.000 1.304 755 V CA -0.887 61.306 62.300 -0.178 0.000 1.057 755 V CB 1.484 33.203 31.823 -0.173 0.000 1.150 755 V HN 0.627 nan 8.190 nan 0.000 0.474 756 D N 0.313 120.702 120.400 -0.019 0.000 2.699 756 D HA -0.127 4.514 4.640 0.001 0.000 0.239 756 D C -0.336 175.963 176.300 -0.002 0.000 1.136 756 D CA 0.518 54.527 54.000 0.015 0.000 0.668 756 D CB -0.845 39.967 40.800 0.020 0.000 1.060 756 D HN 0.563 nan 8.370 nan 0.000 0.429 757 I N 1.546 122.073 120.570 -0.071 0.000 2.436 757 I HA 0.149 4.319 4.170 0.001 0.000 0.289 757 I C 1.014 176.962 176.117 -0.281 0.000 1.083 757 I CA 0.460 61.599 61.300 -0.268 0.000 1.372 757 I CB 0.351 38.109 38.000 -0.403 0.000 1.408 757 I HN 0.244 nan 8.210 nan 0.000 0.516 758 Q N 5.019 124.668 119.800 -0.253 0.000 2.472 758 Q HA 0.800 5.141 4.340 0.001 0.000 0.281 758 Q C -0.618 175.234 176.000 -0.246 0.000 0.997 758 Q CA -0.992 54.709 55.803 -0.171 0.000 0.828 758 Q CB 2.832 31.579 28.738 0.016 0.000 1.443 758 Q HN 0.755 nan 8.270 nan 0.000 0.390 759 G N 0.023 108.393 108.800 -0.716 0.000 2.356 759 G HA2 0.258 4.218 3.960 0.001 0.000 0.266 759 G HA3 0.258 4.218 3.960 0.001 0.000 0.266 759 G C -1.779 172.761 174.900 -0.599 0.000 1.312 759 G CA -0.257 44.343 45.100 -0.833 0.000 0.922 759 G HN 0.637 nan 8.290 nan 0.000 0.480 760 V N 2.136 121.843 119.914 -0.347 0.000 2.398 760 V HA 0.548 4.668 4.120 0.001 0.000 0.286 760 V C 0.719 176.683 176.094 -0.217 0.000 1.026 760 V CA 0.500 62.680 62.300 -0.201 0.000 0.868 760 V CB 0.838 32.614 31.823 -0.080 0.000 0.982 760 V HN 0.979 nan 8.190 nan 0.000 0.443 761 D N 3.283 123.589 120.400 -0.155 0.000 3.740 761 D HA -0.240 4.400 4.640 0.001 0.000 0.147 761 D C 0.427 176.556 176.300 -0.286 0.000 0.885 761 D CA 1.820 55.724 54.000 -0.159 0.000 1.051 761 D CB -0.294 40.422 40.800 -0.140 0.000 0.480 761 D HN 0.717 nan 8.370 nan 0.000 0.469 762 D N 0.542 120.695 120.400 -0.411 0.000 2.643 762 D HA 0.272 4.912 4.640 0.001 0.000 0.244 762 D C -0.281 175.359 176.300 -1.100 0.000 1.257 762 D CA -0.208 53.301 54.000 -0.818 0.000 0.831 762 D CB -0.046 40.496 40.800 -0.430 0.000 1.043 762 D HN -0.005 nan 8.370 nan 0.000 0.488 763 L N 1.624 122.329 121.223 -0.863 0.000 2.276 763 L HA 0.295 4.636 4.340 0.001 0.000 0.286 763 L C -1.292 175.175 176.870 -0.673 0.000 1.024 763 L CA -0.558 53.889 54.840 -0.655 0.000 0.826 763 L CB 0.250 42.120 42.059 -0.315 0.000 1.211 763 L HN -0.148 nan 8.230 nan 0.000 0.422 764 Y N 2.477 122.482 120.300 -0.492 0.000 2.567 764 Y HA 0.839 5.389 4.550 0.000 0.000 0.333 764 Y C 0.684 176.451 175.900 -0.223 0.000 1.106 764 Y CA -0.962 56.820 58.100 -0.529 0.000 1.157 764 Y CB 2.033 39.904 38.460 -0.982 0.000 1.277 764 Y HN 0.538 nan 8.280 nan 0.000 0.490 765 T N -0.371 114.292 114.554 0.182 0.000 2.792 765 T HA 0.544 4.895 4.350 0.001 0.000 0.303 765 T C -0.883 174.001 174.700 0.307 0.000 1.310 765 T CA -0.112 62.169 62.100 0.301 0.000 1.007 765 T CB 0.839 69.871 68.868 0.272 0.000 1.335 765 T HN 1.346 nan 8.240 nan 0.000 0.504 766 A N 1.930 124.904 122.820 0.258 0.000 2.687 766 A HA -0.054 4.266 4.320 0.001 0.000 0.299 766 A C -2.171 175.511 177.584 0.164 0.000 1.497 766 A CA 0.730 52.880 52.037 0.188 0.000 0.751 766 A CB -2.023 17.079 19.000 0.170 0.000 1.048 766 A HN 0.595 nan 8.150 nan 0.000 0.464 767 P HA 0.424 nan 4.420 nan 0.000 0.275 767 P C -0.194 177.101 177.300 -0.009 0.000 1.266 767 P CA 0.128 63.282 63.100 0.091 0.000 0.793 767 P CB 0.675 32.406 31.700 0.050 0.000 1.074 768 Q N -0.064 119.681 119.800 -0.091 0.000 2.359 768 Q HA 0.593 4.934 4.340 0.001 0.000 0.274 768 Q C -1.428 174.362 176.000 -0.349 0.000 1.074 768 Q CA -0.547 55.155 55.803 -0.169 0.000 0.810 768 Q CB 1.239 29.893 28.738 -0.141 0.000 1.342 768 Q HN 0.326 nan 8.270 nan 0.000 0.427 769 I N 3.324 123.658 120.570 -0.394 0.000 2.441 769 I HA 0.407 4.577 4.170 0.001 0.000 0.295 769 I C -0.567 175.300 176.117 -0.418 0.000 0.994 769 I CA -0.827 60.150 61.300 -0.538 0.000 1.144 769 I CB 1.563 39.047 38.000 -0.859 0.000 1.314 769 I HN 0.704 nan 8.210 nan 0.000 0.445 770 H N 2.594 121.564 119.070 -0.167 0.000 2.472 770 H HA 0.557 5.114 4.556 0.000 0.000 0.338 770 H C -0.224 175.078 175.328 -0.043 0.000 1.133 770 H CA -0.674 55.336 56.048 -0.064 0.000 1.216 770 H CB 1.671 31.398 29.762 -0.058 0.000 1.497 770 H HN 0.569 nan 8.280 nan 0.000 0.500 771 T N -0.535 114.126 114.554 0.179 0.000 2.916 771 T HA 0.224 4.574 4.350 0.001 0.000 0.292 771 T C -2.200 172.576 174.700 0.125 0.000 1.055 771 T CA -2.428 59.764 62.100 0.153 0.000 1.009 771 T CB 2.078 71.075 68.868 0.215 0.000 1.118 771 T HN 0.219 nan 8.240 nan 0.000 0.497 772 P HA -0.075 nan 4.420 nan 0.000 0.216 772 P C 1.009 178.347 177.300 0.063 0.000 1.150 772 P CA 1.231 64.377 63.100 0.078 0.000 0.837 772 P CB -0.004 31.740 31.700 0.073 0.000 0.786 773 D N -2.081 118.361 120.400 0.069 0.000 2.348 773 D HA 0.063 4.703 4.640 0.001 0.000 0.211 773 D C 1.430 177.764 176.300 0.056 0.000 0.998 773 D CA 0.835 54.867 54.000 0.054 0.000 0.873 773 D CB -1.072 39.757 40.800 0.047 0.000 0.925 773 D HN 0.187 nan 8.370 nan 0.000 0.524 774 G N 0.155 109.004 108.800 0.081 0.000 2.148 774 G HA2 -0.328 3.632 3.960 0.001 0.000 0.254 774 G HA3 -0.328 3.632 3.960 0.001 0.000 0.254 774 G C 0.010 174.958 174.900 0.080 0.000 0.981 774 G CA 0.397 45.549 45.100 0.086 0.000 0.670 774 G HN 0.498 nan 8.290 nan 0.000 0.528 775 K N 0.110 120.554 120.400 0.072 0.000 2.130 775 K HA 0.629 4.949 4.320 0.001 0.000 0.268 775 K C 0.841 177.452 176.600 0.018 0.000 0.983 775 K CA 0.277 56.585 56.287 0.035 0.000 0.893 775 K CB 1.586 34.092 32.500 0.011 0.000 1.066 775 K HN 1.431 nan 8.250 nan 0.000 0.450 776 G N 1.181 109.956 108.800 -0.043 0.000 2.757 776 G HA2 -0.208 3.752 3.960 0.001 0.000 0.638 776 G HA3 -0.208 3.752 3.960 0.001 0.000 0.638 776 G C -0.447 174.433 174.900 -0.033 0.000 1.344 776 G CA -0.631 44.358 45.100 -0.184 0.000 0.855 776 G HN 0.589 nan 8.290 nan 0.000 0.537 777 F N -1.158 118.807 119.950 0.025 0.000 3.071 777 F HA 0.049 4.576 4.527 0.000 0.000 0.295 777 F C 2.113 177.922 175.800 0.015 0.000 0.919 777 F CA 1.963 59.974 58.000 0.018 0.000 1.050 777 F CB -1.599 37.404 39.000 0.006 0.000 1.040 777 F HN 2.553 nan 8.300 nan 0.000 0.692 778 G N -0.396 108.477 108.800 0.122 0.000 2.707 778 G HA2 -0.261 3.699 3.960 0.001 0.000 0.279 778 G HA3 -0.261 3.699 3.960 0.001 0.000 0.279 778 G C 0.830 175.770 174.900 0.068 0.000 1.345 778 G CA -0.345 44.800 45.100 0.074 0.000 0.912 778 G HN 0.408 nan 8.290 nan 0.000 0.563 779 L N 0.602 121.844 121.223 0.031 0.000 2.131 779 L HA -0.013 4.327 4.340 0.001 0.000 0.210 779 L C 2.995 179.888 176.870 0.040 0.000 1.092 779 L CA 2.633 57.475 54.840 0.002 0.000 0.759 779 L CB -1.783 40.247 42.059 -0.049 0.000 0.903 779 L HN 0.880 nan 8.230 nan 0.000 0.435 780 G N -0.593 108.249 108.800 0.070 0.000 3.181 780 G HA2 -0.130 3.831 3.960 0.001 0.000 0.219 780 G HA3 -0.130 3.831 3.960 0.001 0.000 0.219 780 G C 0.648 175.646 174.900 0.163 0.000 1.182 780 G CA -0.234 44.921 45.100 0.092 0.000 0.791 780 G HN 0.267 nan 8.290 nan 0.000 0.537 781 N N 1.192 119.990 118.700 0.164 0.000 2.402 781 N HA 0.133 4.873 4.740 0.001 0.000 0.259 781 N C 0.814 176.472 175.510 0.247 0.000 1.167 781 N CA -0.139 53.068 53.050 0.262 0.000 0.949 781 N CB 0.441 39.055 38.487 0.212 0.000 1.212 781 N HN 0.084 nan 8.380 nan 0.000 0.493 782 L N 2.697 124.116 121.223 0.327 0.000 2.741 782 L HA 0.285 4.626 4.340 0.001 0.000 0.237 782 L C 1.553 178.396 176.870 -0.045 0.000 1.178 782 L CA -0.218 54.648 54.840 0.043 0.000 0.973 782 L CB -0.778 41.273 42.059 -0.013 0.000 1.255 782 L HN 0.714 nan 8.230 nan 0.000 0.498 783 G N 1.320 110.142 108.800 0.037 0.000 2.594 783 G HA2 -0.406 3.555 3.960 0.001 0.000 0.297 783 G HA3 -0.406 3.555 3.960 0.001 0.000 0.297 783 G C 0.818 175.696 174.900 -0.037 0.000 1.273 783 G CA 0.608 45.726 45.100 0.031 0.000 0.974 783 G HN 0.328 nan 8.290 nan 0.000 0.552 784 K N 0.269 120.662 120.400 -0.013 0.000 2.074 784 K HA -0.048 4.272 4.320 0.001 0.000 0.209 784 K C 3.123 179.677 176.600 -0.077 0.000 1.048 784 K CA 2.073 58.344 56.287 -0.026 0.000 0.926 784 K CB -0.439 32.058 32.500 -0.004 0.000 0.713 784 K HN 0.699 nan 8.250 nan 0.000 0.444 785 A N 0.979 123.760 122.820 -0.066 0.000 1.902 785 A HA -0.105 4.215 4.320 0.001 0.000 0.217 785 A C 2.412 179.894 177.584 -0.170 0.000 1.181 785 A CA 1.965 53.968 52.037 -0.056 0.000 0.623 785 A CB -1.111 17.926 19.000 0.061 0.000 0.818 785 A HN 0.452 nan 8.150 nan 0.000 0.443 786 G N -0.146 108.466 108.800 -0.313 0.000 2.408 786 G HA2 -0.128 3.833 3.960 0.001 0.000 0.217 786 G HA3 -0.128 3.833 3.960 0.001 0.000 0.217 786 G C 1.523 176.178 174.900 -0.408 0.000 1.150 786 G CA 1.006 45.716 45.100 -0.650 0.000 0.776 786 G HN 0.465 nan 8.290 nan 0.000 0.542 787 I N 1.155 121.550 120.570 -0.290 0.000 2.127 787 I HA -0.220 3.950 4.170 0.001 0.000 0.241 787 I C 2.578 178.578 176.117 -0.195 0.000 1.075 787 I CA 1.043 62.218 61.300 -0.208 0.000 1.334 787 I CB -0.262 37.626 38.000 -0.187 0.000 1.040 787 I HN 0.067 nan 8.210 nan 0.000 0.405 788 N N 0.933 119.528 118.700 -0.175 0.000 2.094 788 N HA -0.188 4.552 4.740 0.001 0.000 0.191 788 N C 1.775 177.172 175.510 -0.188 0.000 1.023 788 N CA 1.220 54.176 53.050 -0.155 0.000 0.857 788 N CB -0.314 38.098 38.487 -0.124 0.000 1.013 788 N HN 0.291 nan 8.380 nan 0.000 0.426 789 K N 0.542 120.780 120.400 -0.270 0.000 2.057 789 K HA -0.097 4.224 4.320 0.001 0.000 0.207 789 K C 1.986 178.472 176.600 -0.191 0.000 1.049 789 K CA 0.516 56.608 56.287 -0.325 0.000 0.931 789 K CB -0.797 31.316 32.500 -0.645 0.000 0.714 789 K HN 0.219 nan 8.250 nan 0.000 0.440 790 F N 1.945 121.754 119.950 -0.235 0.000 2.095 790 F HA -0.181 4.346 4.527 0.000 0.000 0.298 790 F C 2.094 177.789 175.800 -0.176 0.000 1.104 790 F CA 1.276 59.166 58.000 -0.183 0.000 1.232 790 F CB -0.281 38.594 39.000 -0.208 0.000 0.987 790 F HN -0.114 nan 8.300 nan 0.000 0.475 791 I N -0.314 120.159 120.570 -0.163 0.000 2.208 791 I HA -0.343 3.828 4.170 0.001 0.000 0.245 791 I C 2.241 178.219 176.117 -0.232 0.000 1.097 791 I CA 1.785 62.959 61.300 -0.209 0.000 1.363 791 I CB -0.931 36.995 38.000 -0.124 0.000 1.051 791 I HN 0.162 nan 8.210 nan 0.000 0.413 792 T N -0.133 114.299 114.554 -0.203 0.000 2.720 792 T HA -0.185 4.165 4.350 0.001 0.000 0.268 792 T C 1.750 176.335 174.700 -0.192 0.000 1.037 792 T CA 2.164 64.162 62.100 -0.171 0.000 1.144 792 T CB -0.466 68.310 68.868 -0.153 0.000 0.864 792 T HN 0.548 nan 8.240 nan 0.000 0.444 793 T N -1.240 113.162 114.554 -0.254 0.000 3.086 793 T HA 0.133 4.484 4.350 0.001 0.000 0.250 793 T C 0.454 174.980 174.700 -0.290 0.000 1.074 793 T CA -0.281 61.678 62.100 -0.236 0.000 0.988 793 T CB -0.381 68.367 68.868 -0.199 0.000 0.988 793 T HN 0.464 nan 8.240 nan 0.000 0.530 794 H N 2.049 120.807 119.070 -0.520 0.000 2.767 794 H HA 0.471 5.027 4.556 0.000 0.000 0.316 794 H C -0.508 174.657 175.328 -0.272 0.000 1.059 794 H CA -0.052 55.676 56.048 -0.534 0.000 1.461 794 H CB 0.471 29.711 29.762 -0.871 0.000 1.475 794 H HN 0.139 nan 8.280 nan 0.000 0.531 795 K N 5.842 125.779 120.400 -0.772 0.000 2.483 795 K HA 0.279 4.599 4.320 0.001 0.000 0.256 795 K C -0.492 175.718 176.600 -0.650 0.000 0.961 795 K CA -0.851 55.106 56.287 -0.551 0.000 0.873 795 K CB 1.009 33.347 32.500 -0.269 0.000 1.107 795 K HN 0.715 nan 8.250 nan 0.000 0.432 796 C N 1.463 120.500 119.300 -0.438 0.000 2.727 796 C HA 0.281 4.741 4.460 0.001 0.000 0.401 796 C C 0.525 175.505 174.990 -0.017 0.000 1.294 796 C CA -0.716 58.253 59.018 -0.082 0.000 2.134 796 C CB -0.841 27.028 27.740 0.214 0.000 2.724 796 C HN 0.987 nan 8.230 nan 0.000 0.677 797 N N 0.510 119.256 118.700 0.078 0.000 3.283 797 N HA 0.627 5.367 4.740 0.001 0.000 0.338 797 N C 0.416 175.977 175.510 0.086 0.000 1.517 797 N CA -0.321 52.767 53.050 0.063 0.000 0.733 797 N CB 0.557 39.086 38.487 0.070 0.000 1.797 797 N HN 0.722 nan 8.380 nan 0.000 0.637 798 A N -0.527 122.336 122.820 0.072 0.000 2.067 798 A HA 0.040 4.360 4.320 0.001 0.000 0.219 798 A C 1.589 179.223 177.584 0.084 0.000 1.158 798 A CA 1.217 53.294 52.037 0.067 0.000 0.661 798 A CB -0.943 18.087 19.000 0.050 0.000 0.801 798 A HN 0.383 nan 8.150 nan 0.000 0.452 799 V N -1.355 118.627 119.914 0.115 0.000 2.446 799 V HA -0.217 3.904 4.120 0.001 0.000 0.244 799 V C 2.507 178.697 176.094 0.160 0.000 1.039 799 V CA 1.562 63.944 62.300 0.137 0.000 1.045 799 V CB -1.039 30.898 31.823 0.190 0.000 0.681 799 V HN 0.677 nan 8.190 nan 0.000 0.459 800 C N 0.829 120.249 119.300 0.201 0.000 2.403 800 C HA -0.182 4.278 4.460 0.001 0.000 0.277 800 C C 3.088 178.160 174.990 0.136 0.000 1.248 800 C CA 1.204 60.350 59.018 0.213 0.000 1.762 800 C CB -1.334 26.594 27.740 0.312 0.000 2.014 800 C HN 0.631 nan 8.230 nan 0.000 0.486 801 A N -0.047 122.839 122.820 0.111 0.000 1.897 801 A HA 0.019 4.339 4.320 0.001 0.000 0.215 801 A C 1.892 179.511 177.584 0.058 0.000 1.181 801 A CA 1.178 53.262 52.037 0.078 0.000 0.620 801 A CB -0.514 18.524 19.000 0.065 0.000 0.821 801 A HN 0.407 nan 8.150 nan 0.000 0.443 802 L N -0.204 121.050 121.223 0.052 0.000 2.043 802 L HA -0.175 4.166 4.340 0.001 0.000 0.212 802 L C 2.210 179.095 176.870 0.025 0.000 1.075 802 L CA 1.535 56.392 54.840 0.029 0.000 0.752 802 L CB -0.911 41.157 42.059 0.015 0.000 0.891 802 L HN 0.363 nan 8.230 nan 0.000 0.432 803 L N -1.254 119.995 121.223 0.043 0.000 2.599 803 L HA -0.014 4.327 4.340 0.001 0.000 0.230 803 L C 0.298 177.209 176.870 0.069 0.000 1.141 803 L CA 0.069 54.944 54.840 0.058 0.000 0.877 803 L CB -0.266 41.857 42.059 0.106 0.000 1.009 803 L HN 0.250 nan 8.230 nan 0.000 0.447 804 D N -0.133 120.299 120.400 0.053 0.000 3.017 804 D HA -0.141 4.499 4.640 0.001 0.000 0.220 804 D C -0.074 176.242 176.300 0.027 0.000 1.141 804 D CA 0.685 54.710 54.000 0.041 0.000 0.848 804 D CB -1.247 39.574 40.800 0.034 0.000 1.102 804 D HN 0.142 nan 8.370 nan 0.000 0.427 805 L N 0.036 121.268 121.223 0.015 0.000 2.453 805 L HA 0.314 4.654 4.340 0.001 0.000 0.261 805 L C 1.012 177.903 176.870 0.035 0.000 1.179 805 L CA -0.421 54.379 54.840 -0.067 0.000 0.813 805 L CB 0.443 42.310 42.059 -0.320 0.000 1.110 805 L HN -0.036 nan 8.230 nan 0.000 0.466 806 D N 0.992 121.434 120.400 0.070 0.000 2.348 806 D HA 0.164 4.804 4.640 0.001 0.000 0.253 806 D C -0.236 176.220 176.300 0.261 0.000 1.161 806 D CA -0.197 53.890 54.000 0.145 0.000 0.876 806 D CB 1.369 42.242 40.800 0.121 0.000 1.160 806 D HN 0.223 nan 8.370 nan 0.000 0.459 807 V N 3.890 123.914 119.914 0.184 0.000 3.032 807 V HA 0.107 4.227 4.120 0.001 0.000 0.307 807 V C 0.062 176.241 176.094 0.142 0.000 1.097 807 V CA 0.500 62.903 62.300 0.171 0.000 1.191 807 V CB 0.481 32.363 31.823 0.099 0.000 0.964 807 V HN 0.622 nan 8.190 nan 0.000 0.494 808 K N 0.000 120.462 120.400 0.104 0.000 2.780 808 K HA 0.000 4.320 4.320 0.001 0.000 0.191 808 K CA 0.000 56.321 56.287 0.057 0.000 0.838 808 K CB 0.000 32.518 32.500 0.030 0.000 1.064 808 K HN 0.000 nan 8.250 nan 0.000 0.543