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 3lla_1_B DATA FIRST_RESID 552 DATA SEQUENCE ISSETGEMGI LWEFDPIINK WIRLSMKLKV ERKPFAEGAL REAYHTVSLG DATA SEQUENCE VGTDENYPLG TXXXLFPPIE MISPISKNNE AMTQLKNGTK FVLKLYKKXX DATA SEQUENCE EQQASRELYF EDVKMQMVCR DWGNKFNQKK PPKKIEFLMS WVVELIDRSP DATA SEQUENCE SXNGQPILCS IEPLLVGEFK KNNSNYGAVL TNRSTPQAFS HFTYELSNKQ DATA SEQUENCE MIVVDIQGVD DLYTDPQIHT PDGKGFGLGN LGKAGINKFI TTHKCNAVCA DATA SEQUENCE LLDLDVKLGG 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 0.000 176.112 176.117 -0.008 0.000 1.063 552 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 552 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 553 S N 1.329 117.027 115.700 -0.004 0.000 3.159 553 S HA 0.009 4.475 4.470 -0.007 0.000 0.833 553 S C 0.439 175.043 174.600 0.008 0.000 0.614 553 S CA 0.509 58.713 58.200 0.006 0.000 1.529 553 S CB -0.552 62.656 63.200 0.014 0.000 1.037 553 S HN 1.054 nan 8.310 nan 0.000 0.862 554 S N 2.966 118.672 115.700 0.010 0.000 4.337 554 S HA 0.718 5.184 4.470 -0.007 0.000 0.207 554 S C 0.927 175.534 174.600 0.012 0.000 1.031 554 S CA -0.285 57.920 58.200 0.010 0.000 1.792 554 S CB 0.171 63.376 63.200 0.009 0.000 0.767 554 S HN 0.431 nan 8.310 nan 0.000 0.736 555 E N 1.683 121.890 120.200 0.012 0.000 2.041 555 E HA 0.310 4.656 4.350 -0.007 0.000 0.202 555 E C -0.080 176.528 176.600 0.013 0.000 0.945 555 E CA 0.950 57.357 56.400 0.011 0.000 0.878 555 E CB -0.576 29.129 29.700 0.008 0.000 0.886 555 E HN 0.703 nan 8.360 nan 0.000 0.487 556 T N 0.624 115.185 114.554 0.012 0.000 2.821 556 T HA 0.743 5.088 4.350 -0.007 0.000 0.307 556 T C 0.026 174.733 174.700 0.011 0.000 1.034 556 T CA -0.175 61.932 62.100 0.011 0.000 0.953 556 T CB 1.133 70.005 68.868 0.008 0.000 0.968 556 T HN 0.334 nan 8.240 nan 0.000 0.462 557 G N 2.441 111.248 108.800 0.012 0.000 2.450 557 G HA2 0.566 4.521 3.960 -0.007 0.000 0.273 557 G HA3 0.566 4.521 3.960 -0.007 0.000 0.273 557 G C -1.878 173.027 174.900 0.008 0.000 1.221 557 G CA -0.915 44.191 45.100 0.010 0.000 0.900 557 G HN 0.729 nan 8.290 nan 0.000 0.483 558 E N -0.646 119.557 120.200 0.005 0.000 2.277 558 E HA 0.702 5.048 4.350 -0.007 0.000 0.266 558 E C -0.606 175.991 176.600 -0.006 0.000 0.901 558 E CA -1.030 55.369 56.400 -0.002 0.000 0.782 558 E CB 1.892 31.584 29.700 -0.014 0.000 1.228 558 E HN 0.268 nan 8.360 nan 0.000 0.424 559 M N 1.314 120.902 119.600 -0.020 0.000 2.288 559 M HA 0.510 4.985 4.480 -0.007 0.000 0.334 559 M C 0.209 176.450 176.300 -0.098 0.000 1.150 559 M CA -0.286 54.983 55.300 -0.052 0.000 1.118 559 M CB 1.158 33.725 32.600 -0.054 0.000 1.501 559 M HN 0.840 nan 8.290 nan 0.000 0.462 560 G N 2.121 110.841 108.800 -0.134 0.000 2.706 560 G HA2 0.619 4.575 3.960 -0.007 0.000 0.297 560 G HA3 0.619 4.575 3.960 -0.007 0.000 0.297 560 G C -1.171 173.608 174.900 -0.202 0.000 1.403 560 G CA -0.578 44.440 45.100 -0.138 0.000 0.954 560 G HN 0.511 nan 8.290 nan 0.000 0.500 561 I N 1.696 122.154 120.570 -0.187 0.000 2.416 561 I HA 0.284 4.450 4.170 -0.007 0.000 0.288 561 I C -0.306 175.754 176.117 -0.096 0.000 1.051 561 I CA -0.541 60.644 61.300 -0.192 0.000 1.375 561 I CB 1.092 39.014 38.000 -0.130 0.000 1.407 561 I HN 0.284 nan 8.210 nan 0.000 0.516 562 L N 8.093 129.214 121.223 -0.170 0.000 2.313 562 L HA 0.513 4.849 4.340 -0.007 0.000 0.283 562 L C -1.603 175.255 176.870 -0.021 0.000 1.013 562 L CA -0.174 54.638 54.840 -0.046 0.000 0.816 562 L CB 1.296 43.276 42.059 -0.131 0.000 1.236 562 L HN 0.399 nan 8.230 nan 0.000 0.419 563 W N 4.357 125.814 121.300 0.261 0.000 2.475 563 W HA 0.570 5.226 4.660 -0.008 0.000 0.317 563 W C -0.260 176.678 176.519 0.699 0.000 1.046 563 W CA -0.402 57.224 57.345 0.469 0.000 1.215 563 W CB 1.336 31.073 29.460 0.462 0.000 1.335 563 W HN 0.500 nan 8.180 nan 0.000 0.471 564 E N 2.990 123.730 120.200 0.899 0.000 2.199 564 E HA 0.416 4.762 4.350 -0.007 0.000 0.269 564 E C -1.667 175.232 176.600 0.498 0.000 0.899 564 E CA -0.975 55.853 56.400 0.714 0.000 0.772 564 E CB 1.395 31.450 29.700 0.592 0.000 1.155 564 E HN 0.314 nan 8.360 nan 0.000 0.408 565 F N 3.617 123.511 119.950 -0.093 0.000 2.420 565 F HA 0.314 4.836 4.527 -0.008 0.000 0.342 565 F C -0.635 174.989 175.800 -0.294 0.000 1.113 565 F CA -0.760 56.878 58.000 -0.603 0.000 1.059 565 F CB 1.294 39.542 39.000 -1.253 0.000 1.128 565 F HN 0.335 nan 8.300 nan 0.000 0.475 566 D N 8.288 128.072 120.400 -1.027 0.000 2.461 566 D HA 0.356 4.991 4.640 -0.007 0.000 0.240 566 D C -2.137 173.558 176.300 -1.008 0.000 1.094 566 D CA -2.437 51.128 54.000 -0.725 0.000 0.868 566 D CB 1.936 42.517 40.800 -0.364 0.000 1.062 566 D HN 0.215 nan 8.370 nan 0.000 0.530 567 P HA -0.023 nan 4.420 nan 0.000 0.218 567 P C 1.618 178.776 177.300 -0.236 0.000 1.149 567 P CA 0.483 63.337 63.100 -0.409 0.000 0.817 567 P CB 0.493 32.158 31.700 -0.058 0.000 0.785 568 I N -0.473 119.973 120.570 -0.206 0.000 2.546 568 I HA -0.119 4.047 4.170 -0.007 0.000 0.255 568 I C 1.664 177.712 176.117 -0.115 0.000 1.163 568 I CA 1.077 62.303 61.300 -0.123 0.000 1.457 568 I CB -0.008 37.937 38.000 -0.091 0.000 1.092 568 I HN -0.126 nan 8.210 nan 0.000 0.434 569 I N -3.064 117.408 120.570 -0.163 0.000 4.018 569 I HA 0.277 4.442 4.170 -0.007 0.000 0.337 569 I C 0.668 176.712 176.117 -0.122 0.000 1.327 569 I CA -0.108 61.122 61.300 -0.117 0.000 1.100 569 I CB -0.049 37.893 38.000 -0.096 0.000 1.025 569 I HN 0.115 nan 8.210 nan 0.000 0.396 570 N N 2.715 121.285 118.700 -0.217 0.000 2.738 570 N HA -0.195 4.540 4.740 -0.007 0.000 0.249 570 N C -1.001 174.485 175.510 -0.039 0.000 1.047 570 N CA 0.905 53.886 53.050 -0.114 0.000 0.707 570 N CB -0.702 37.823 38.487 0.063 0.000 0.937 570 N HN 0.641 nan 8.380 nan 0.000 0.545 571 K N -0.290 119.965 120.400 -0.243 0.000 2.508 571 K HA 0.311 4.627 4.320 -0.007 0.000 0.260 571 K C -0.694 175.875 176.600 -0.052 0.000 0.949 571 K CA -0.623 55.662 56.287 -0.004 0.000 0.834 571 K CB 1.043 33.565 32.500 0.036 0.000 1.365 571 K HN 0.045 nan 8.250 nan 0.000 0.437 572 W N 2.247 123.737 121.300 0.317 0.000 2.316 572 W HA 0.409 5.064 4.660 -0.008 0.000 0.321 572 W C 0.191 176.900 176.519 0.316 0.000 1.203 572 W CA -0.316 57.299 57.345 0.450 0.000 1.214 572 W CB 0.474 30.307 29.460 0.621 0.000 1.169 572 W HN 0.253 nan 8.180 nan 0.000 0.561 573 I N 3.159 124.051 120.570 0.536 0.000 2.406 573 I HA 0.359 4.524 4.170 -0.007 0.000 0.290 573 I C -0.013 176.243 176.117 0.232 0.000 0.999 573 I CA -1.158 60.317 61.300 0.291 0.000 1.124 573 I CB 1.518 39.631 38.000 0.190 0.000 1.289 573 I HN 0.290 nan 8.210 nan 0.000 0.441 574 R N 7.079 127.563 120.500 -0.026 0.000 2.338 574 R HA 0.781 5.117 4.340 -0.007 0.000 0.317 574 R C -1.509 174.642 176.300 -0.248 0.000 0.968 574 R CA -0.379 55.475 56.100 -0.410 0.000 0.849 574 R CB 1.001 30.855 30.300 -0.744 0.000 1.128 574 R HN 0.628 nan 8.270 nan 0.000 0.448 575 L N 1.356 122.427 121.223 -0.252 0.000 2.194 575 L HA 0.585 4.921 4.340 -0.007 0.000 0.248 575 L C -0.394 176.383 176.870 -0.155 0.000 1.071 575 L CA -0.934 53.821 54.840 -0.141 0.000 0.901 575 L CB 2.333 44.335 42.059 -0.094 0.000 1.497 575 L HN 0.730 nan 8.230 nan 0.000 0.442 576 S N 0.323 115.973 115.700 -0.084 0.000 2.638 576 S HA 0.916 5.381 4.470 -0.007 0.000 0.302 576 S C -0.721 173.827 174.600 -0.087 0.000 1.096 576 S CA -0.707 57.441 58.200 -0.086 0.000 0.953 576 S CB 2.137 65.362 63.200 0.041 0.000 1.107 576 S HN 0.678 nan 8.310 nan 0.000 0.503 577 M N 0.228 119.771 119.600 -0.096 0.000 2.622 577 M HA 0.645 5.121 4.480 -0.007 0.000 0.276 577 M C -1.864 174.411 176.300 -0.041 0.000 1.265 577 M CA -0.757 54.495 55.300 -0.079 0.000 0.850 577 M CB 2.060 34.578 32.600 -0.137 0.000 1.720 577 M HN 0.702 nan 8.290 nan 0.000 0.465 578 K N 2.259 122.651 120.400 -0.013 0.000 2.221 578 K HA 0.771 5.087 4.320 -0.007 0.000 0.258 578 K C -1.853 174.776 176.600 0.050 0.000 0.944 578 K CA -0.685 55.610 56.287 0.014 0.000 0.823 578 K CB 1.470 33.981 32.500 0.019 0.000 1.113 578 K HN 0.684 nan 8.250 nan 0.000 0.431 579 L N 0.445 121.707 121.223 0.064 0.000 2.376 579 L HA 0.643 4.979 4.340 -0.007 0.000 0.258 579 L C -1.209 175.689 176.870 0.047 0.000 1.013 579 L CA -0.842 54.063 54.840 0.110 0.000 0.822 579 L CB 1.632 43.824 42.059 0.221 0.000 1.388 579 L HN 0.483 nan 8.230 nan 0.000 0.413 580 K N 1.104 121.518 120.400 0.024 0.000 2.559 580 K HA 0.697 5.012 4.320 -0.007 0.000 0.249 580 K C -1.720 174.854 176.600 -0.043 0.000 0.958 580 K CA -0.645 55.638 56.287 -0.007 0.000 0.901 580 K CB 1.980 34.481 32.500 0.002 0.000 1.124 580 K HN 0.692 nan 8.250 nan 0.000 0.437 581 V N 3.992 123.878 119.914 -0.047 0.000 2.472 581 V HA 0.300 4.415 4.120 -0.007 0.000 0.290 581 V C -0.314 175.777 176.094 -0.005 0.000 1.037 581 V CA -0.439 61.826 62.300 -0.058 0.000 0.908 581 V CB 1.411 33.166 31.823 -0.113 0.000 0.985 581 V HN 0.838 nan 8.190 nan 0.000 0.454 582 E N 4.448 124.690 120.200 0.071 0.000 2.418 582 E HA 0.085 4.431 4.350 -0.007 0.000 0.261 582 E C 0.777 177.469 176.600 0.154 0.000 1.070 582 E CA -0.077 56.398 56.400 0.125 0.000 0.931 582 E CB 0.821 30.636 29.700 0.193 0.000 0.954 582 E HN 0.623 nan 8.360 nan 0.000 0.439 583 R N 1.235 121.809 120.500 0.124 0.000 2.092 583 R HA -0.062 4.274 4.340 -0.007 0.000 0.231 583 R C 0.115 176.550 176.300 0.225 0.000 1.119 583 R CA 1.168 57.337 56.100 0.115 0.000 0.970 583 R CB 0.337 30.681 30.300 0.074 0.000 0.864 583 R HN 0.238 nan 8.270 nan 0.000 0.440 584 K N 0.899 121.437 120.400 0.229 0.000 2.259 584 K HA 0.363 4.678 4.320 -0.007 0.000 0.252 584 K C -2.544 174.076 176.600 0.033 0.000 0.936 584 K CA -2.220 54.167 56.287 0.166 0.000 0.810 584 K CB 1.908 34.454 32.500 0.077 0.000 1.143 584 K HN 0.020 nan 8.250 nan 0.000 0.427 585 P HA 0.087 nan 4.420 nan 0.000 0.275 585 P C 0.189 177.277 177.300 -0.353 0.000 1.228 585 P CA -0.204 62.423 63.100 -0.788 0.000 0.786 585 P CB 0.248 31.365 31.700 -0.972 0.000 0.927 586 F N 0.226 119.958 119.950 -0.364 0.000 2.746 586 F HA 0.643 5.165 4.527 -0.009 0.000 0.297 586 F C 0.344 176.006 175.800 -0.230 0.000 1.113 586 F CA -0.413 57.440 58.000 -0.245 0.000 1.367 586 F CB -0.011 38.809 39.000 -0.300 0.000 1.111 586 F HN 0.410 nan 8.300 nan 0.000 0.590 587 A N 0.426 122.749 122.820 -0.829 0.000 2.599 587 A HA 0.699 5.014 4.320 -0.007 0.000 0.290 587 A C -1.197 176.054 177.584 -0.555 0.000 1.101 587 A CA -0.347 51.344 52.037 -0.577 0.000 0.674 587 A CB 1.316 19.979 19.000 -0.561 0.000 1.277 587 A HN 0.476 nan 8.150 nan 0.000 0.419 588 E N -0.395 119.586 120.200 -0.364 0.000 2.437 588 E HA 0.698 5.043 4.350 -0.007 0.000 0.280 588 E C -0.174 176.302 176.600 -0.207 0.000 1.044 588 E CA -0.522 55.703 56.400 -0.291 0.000 0.826 588 E CB 1.296 30.858 29.700 -0.229 0.000 1.358 588 E HN 1.366 nan 8.360 nan 0.000 0.459 589 G N -0.436 108.268 108.800 -0.160 0.000 3.166 589 G HA2 0.538 4.494 3.960 -0.007 0.000 0.267 589 G HA3 0.538 4.494 3.960 -0.007 0.000 0.267 589 G C 0.349 175.212 174.900 -0.062 0.000 1.256 589 G CA -0.249 44.791 45.100 -0.101 0.000 0.859 589 G HN 0.597 nan 8.290 nan 0.000 0.590 590 A N -1.150 121.652 122.820 -0.030 0.000 2.019 590 A HA 0.198 4.514 4.320 -0.007 0.000 0.219 590 A C 2.004 179.594 177.584 0.011 0.000 1.164 590 A CA 1.513 53.546 52.037 -0.007 0.000 0.644 590 A CB -0.336 18.668 19.000 0.007 0.000 0.805 590 A HN 0.379 nan 8.150 nan 0.000 0.449 591 L N -2.885 118.344 121.223 0.011 0.000 2.766 591 L HA 0.291 4.627 4.340 -0.007 0.000 0.241 591 L C 0.716 177.602 176.870 0.028 0.000 1.080 591 L CA -0.048 54.839 54.840 0.078 0.000 0.909 591 L CB 0.359 42.513 42.059 0.157 0.000 1.277 591 L HN 0.111 nan 8.230 nan 0.000 0.510 592 R N 0.097 120.538 120.500 -0.098 0.000 2.771 592 R HA 0.482 4.817 4.340 -0.007 0.000 0.274 592 R C -1.027 175.167 176.300 -0.177 0.000 0.987 592 R CA -0.654 55.336 56.100 -0.184 0.000 0.908 592 R CB 2.342 32.443 30.300 -0.331 0.000 1.213 592 R HN -0.060 nan 8.270 nan 0.000 0.468 593 E N 0.810 120.913 120.200 -0.162 0.000 2.179 593 E HA 0.500 4.846 4.350 -0.007 0.000 0.275 593 E C -1.055 175.327 176.600 -0.363 0.000 0.945 593 E CA -0.794 55.428 56.400 -0.296 0.000 0.792 593 E CB 2.131 31.664 29.700 -0.277 0.000 1.125 593 E HN 0.539 nan 8.360 nan 0.000 0.397 594 A N 3.353 125.790 122.820 -0.638 0.000 2.288 594 A HA 0.527 4.843 4.320 -0.007 0.000 0.320 594 A C -1.436 175.610 177.584 -0.895 0.000 1.217 594 A CA -0.430 51.211 52.037 -0.661 0.000 0.840 594 A CB 0.213 18.712 19.000 -0.834 0.000 1.179 594 A HN 0.576 nan 8.150 nan 0.000 0.504 595 Y N 1.687 121.835 120.300 -0.253 0.000 2.364 595 Y HA 0.333 4.879 4.550 -0.007 0.000 0.340 595 Y C 0.607 176.593 175.900 0.144 0.000 0.975 595 Y CA -0.552 57.522 58.100 -0.044 0.000 1.089 595 Y CB 1.247 39.685 38.460 -0.038 0.000 1.192 595 Y HN 0.642 nan 8.280 nan 0.000 0.454 596 H N 2.221 121.569 119.070 0.463 0.000 2.928 596 H HA 0.227 4.778 4.556 -0.008 0.000 0.338 596 H C -0.370 174.939 175.328 -0.032 0.000 1.047 596 H CA 0.394 56.523 56.048 0.135 0.000 1.435 596 H CB 0.813 30.577 29.762 0.003 0.000 1.428 596 H HN 0.644 nan 8.280 nan 0.000 0.590 597 T N 2.435 116.905 114.554 -0.141 0.000 2.903 597 T HA 0.344 4.690 4.350 -0.007 0.000 0.299 597 T C -0.563 173.852 174.700 -0.476 0.000 1.093 597 T CA -0.655 61.187 62.100 -0.431 0.000 1.002 597 T CB 2.439 70.774 68.868 -0.888 0.000 1.127 597 T HN 0.339 nan 8.240 nan 0.000 0.488 598 V N 1.503 121.268 119.914 -0.249 0.000 2.680 598 V HA 0.781 4.897 4.120 -0.007 0.000 0.309 598 V C -0.147 176.050 176.094 0.172 0.000 1.052 598 V CA -0.509 61.775 62.300 -0.028 0.000 0.908 598 V CB 2.083 33.906 31.823 0.001 0.000 1.001 598 V HN 0.969 nan 8.190 nan 0.000 0.431 599 S N 5.323 121.236 115.700 0.355 0.000 2.562 599 S HA 0.494 4.959 4.470 -0.007 0.000 0.275 599 S C 0.259 174.931 174.600 0.120 0.000 1.281 599 S CA -0.557 57.822 58.200 0.298 0.000 1.045 599 S CB 0.743 64.051 63.200 0.179 0.000 0.962 599 S HN 0.695 nan 8.310 nan 0.000 0.503 600 L N 4.212 125.483 121.223 0.079 0.000 2.965 600 L HA 0.451 4.787 4.340 -0.007 0.000 0.254 600 L C 0.935 177.814 176.870 0.015 0.000 1.220 600 L CA -0.129 54.735 54.840 0.039 0.000 1.023 600 L CB -0.623 41.456 42.059 0.034 0.000 1.355 600 L HN 0.971 nan 8.230 nan 0.000 0.545 601 G N 0.078 108.877 108.800 -0.002 0.000 2.539 601 G HA2 -0.028 3.928 3.960 -0.007 0.000 0.686 601 G HA3 -0.028 3.928 3.960 -0.007 0.000 0.686 601 G C -1.222 173.644 174.900 -0.055 0.000 1.258 601 G CA -1.012 44.072 45.100 -0.028 0.000 0.846 601 G HN -0.182 nan 8.290 nan 0.000 0.647 602 V N 1.243 121.114 119.914 -0.073 0.000 2.555 602 V HA 0.927 5.042 4.120 -0.007 0.000 0.302 602 V C 1.080 177.142 176.094 -0.053 0.000 1.038 602 V CA 0.520 62.764 62.300 -0.093 0.000 0.887 602 V CB 1.332 33.073 31.823 -0.136 0.000 0.991 602 V HN 1.793 nan 8.190 nan 0.000 0.434 603 G N 2.168 110.945 108.800 -0.039 0.000 3.211 603 G HA2 0.696 4.652 3.960 -0.007 0.000 0.262 603 G HA3 0.696 4.652 3.960 -0.007 0.000 0.262 603 G C -0.134 174.756 174.900 -0.015 0.000 1.352 603 G CA 0.032 45.123 45.100 -0.016 0.000 1.004 603 G HN 0.769 nan 8.290 nan 0.000 0.559 604 T N -2.076 112.476 114.554 -0.003 0.000 2.788 604 T HA 0.336 4.681 4.350 -0.007 0.000 0.280 604 T C 0.538 175.254 174.700 0.027 0.000 0.984 604 T CA 0.438 62.535 62.100 -0.005 0.000 0.972 604 T CB 1.539 70.400 68.868 -0.011 0.000 1.039 604 T HN 0.526 nan 8.240 nan 0.000 0.530 605 D N -0.831 119.577 120.400 0.014 0.000 2.342 605 D HA -0.047 4.589 4.640 -0.007 0.000 0.221 605 D C 1.287 177.621 176.300 0.056 0.000 1.101 605 D CA -0.095 53.950 54.000 0.075 0.000 0.837 605 D CB -0.185 40.595 40.800 -0.033 0.000 0.938 605 D HN 0.893 nan 8.370 nan 0.000 0.508 606 E N 0.936 121.127 120.200 -0.015 0.000 2.268 606 E HA -0.184 4.161 4.350 -0.007 0.000 0.195 606 E C 0.863 177.381 176.600 -0.137 0.000 0.995 606 E CA 0.626 56.991 56.400 -0.057 0.000 0.836 606 E CB -0.712 28.957 29.700 -0.051 0.000 0.763 606 E HN 0.340 nan 8.360 nan 0.000 0.491 607 N N -0.440 118.088 118.700 -0.286 0.000 2.494 607 N HA -0.042 4.693 4.740 -0.007 0.000 0.182 607 N C -0.471 174.613 175.510 -0.709 0.000 1.076 607 N CA 0.339 53.050 53.050 -0.565 0.000 0.908 607 N CB 0.120 38.110 38.487 -0.828 0.000 0.967 607 N HN 0.206 nan 8.380 nan 0.000 0.449 608 Y N 0.284 120.568 120.300 -0.027 0.000 2.747 608 Y HA 0.376 4.922 4.550 -0.007 0.000 0.362 608 Y C -2.407 173.483 175.900 -0.016 0.000 1.026 608 Y CA -2.470 55.619 58.100 -0.019 0.000 1.135 608 Y CB 0.338 38.783 38.460 -0.024 0.000 1.175 608 Y HN -0.125 nan 8.280 nan 0.000 0.643 609 P HA 0.027 nan 4.420 nan 0.000 0.266 609 P C 0.892 178.234 177.300 0.070 0.000 1.195 609 P CA 0.142 63.270 63.100 0.046 0.000 0.768 609 P CB 1.184 32.895 31.700 0.019 0.000 0.838 610 L N 1.626 122.887 121.223 0.063 0.000 2.046 610 L HA -0.097 4.239 4.340 -0.007 0.000 0.208 610 L C 1.856 178.761 176.870 0.059 0.000 1.077 610 L CA 1.916 56.802 54.840 0.077 0.000 0.747 610 L CB -0.964 41.144 42.059 0.080 0.000 0.896 610 L HN 0.847 nan 8.230 nan 0.000 0.432 611 G N -0.854 107.971 108.800 0.042 0.000 2.833 611 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.260 611 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.260 611 G C 0.105 175.020 174.900 0.024 0.000 1.412 611 G CA -0.004 45.114 45.100 0.031 0.000 0.986 611 G HN 0.272 nan 8.290 nan 0.000 0.556 617 F N 4.634 124.377 119.950 -0.345 0.000 2.563 617 F HA 0.311 4.834 4.527 -0.007 0.000 0.363 617 F C -1.855 173.316 175.800 -1.048 0.000 1.123 617 F CA -0.392 57.261 58.000 -0.578 0.000 1.307 617 F CB 0.783 39.438 39.000 -0.575 0.000 1.115 617 F HN 0.165 nan 8.300 nan 0.000 0.592 618 P HA 0.244 nan 4.420 nan 0.000 0.279 618 P C -2.644 174.149 177.300 -0.845 0.000 1.252 618 P CA -1.453 60.515 63.100 -1.888 0.000 0.811 618 P CB 0.199 30.959 31.700 -1.566 0.000 1.035 619 P HA 0.076 nan 4.420 nan 0.000 0.272 619 P C 0.969 178.172 177.300 -0.162 0.000 1.223 619 P CA -0.188 62.742 63.100 -0.283 0.000 0.784 619 P CB 0.655 32.237 31.700 -0.196 0.000 0.923 620 I N 2.149 122.675 120.570 -0.074 0.000 2.248 620 I HA -0.288 3.877 4.170 -0.007 0.000 0.248 620 I C 2.013 178.138 176.117 0.014 0.000 1.107 620 I CA 1.794 63.089 61.300 -0.008 0.000 1.373 620 I CB -0.570 37.432 38.000 0.004 0.000 1.055 620 I HN 0.430 nan 8.210 nan 0.000 0.418 621 E N -0.317 119.883 120.200 0.001 0.000 2.409 621 E HA -0.197 4.149 4.350 -0.007 0.000 0.198 621 E C 1.621 178.250 176.600 0.049 0.000 1.024 621 E CA 0.816 57.229 56.400 0.023 0.000 0.861 621 E CB -0.529 29.180 29.700 0.015 0.000 0.788 621 E HN 0.470 nan 8.360 nan 0.000 0.521 622 M N 0.739 120.368 119.600 0.048 0.000 2.495 622 M HA 0.304 4.780 4.480 -0.007 0.000 0.237 622 M C 0.532 176.979 176.300 0.246 0.000 1.131 622 M CA 0.046 55.430 55.300 0.139 0.000 1.032 622 M CB 0.058 32.725 32.600 0.111 0.000 1.513 622 M HN -0.010 nan 8.290 nan 0.000 0.488 623 I N -0.011 120.671 120.570 0.186 0.000 2.354 623 I HA 0.139 4.304 4.170 -0.007 0.000 0.292 623 I C 0.672 176.889 176.117 0.167 0.000 0.989 623 I CA -0.591 60.861 61.300 0.253 0.000 1.188 623 I CB 1.697 39.840 38.000 0.238 0.000 1.342 623 I HN -0.068 nan 8.210 nan 0.000 0.457 624 S N 7.860 123.662 115.700 0.170 0.000 2.516 624 S HA 0.175 4.640 4.470 -0.007 0.000 0.282 624 S C -1.034 173.611 174.600 0.075 0.000 1.286 624 S CA -1.052 57.206 58.200 0.098 0.000 1.066 624 S CB 0.658 63.908 63.200 0.082 0.000 0.884 624 S HN 0.468 nan 8.310 nan 0.000 0.491 625 P HA 0.094 nan 4.420 nan 0.000 0.225 625 P C -0.066 177.249 177.300 0.024 0.000 1.156 625 P CA 0.563 63.683 63.100 0.034 0.000 0.787 625 P CB 0.039 31.754 31.700 0.026 0.000 0.802 626 I N 0.424 121.009 120.570 0.024 0.000 2.412 626 I HA 0.128 4.293 4.170 -0.007 0.000 0.296 626 I C 1.173 177.303 176.117 0.021 0.000 0.987 626 I CA -0.601 60.709 61.300 0.016 0.000 1.180 626 I CB 1.281 39.288 38.000 0.011 0.000 1.340 626 I HN -0.082 nan 8.210 nan 0.000 0.455 627 S N 3.456 119.165 115.700 0.014 0.000 2.819 627 S HA 0.115 4.580 4.470 -0.007 0.000 0.249 627 S C 1.288 175.896 174.600 0.013 0.000 1.030 627 S CA -0.399 57.812 58.200 0.018 0.000 1.052 627 S CB 0.188 63.393 63.200 0.008 0.000 1.017 627 S HN 0.596 nan 8.310 nan 0.000 0.576 628 K N 2.531 122.936 120.400 0.009 0.000 2.074 628 K HA 0.023 4.339 4.320 -0.007 0.000 0.209 628 K C 0.212 176.818 176.600 0.010 0.000 1.048 628 K CA 1.288 57.579 56.287 0.006 0.000 0.926 628 K CB -0.079 32.423 32.500 0.003 0.000 0.713 628 K HN 0.448 nan 8.250 nan 0.000 0.444 629 N N 1.026 119.734 118.700 0.013 0.000 2.408 629 N HA 0.149 4.884 4.740 -0.007 0.000 0.280 629 N C -1.446 174.083 175.510 0.031 0.000 1.002 629 N CA -0.379 52.682 53.050 0.018 0.000 0.907 629 N CB 1.451 39.945 38.487 0.011 0.000 1.161 629 N HN 0.356 nan 8.380 nan 0.000 0.488 630 N N -0.456 118.271 118.700 0.046 0.000 3.043 630 N HA 0.126 4.862 4.740 -0.007 0.000 0.243 630 N C -0.066 175.508 175.510 0.107 0.000 1.347 630 N CA -0.609 52.491 53.050 0.084 0.000 0.896 630 N CB 1.124 39.672 38.487 0.102 0.000 1.501 630 N HN 0.061 nan 8.380 nan 0.000 0.504 631 E N 0.297 120.604 120.200 0.179 0.000 2.152 631 E HA -0.053 4.293 4.350 -0.007 0.000 0.192 631 E C 1.694 178.434 176.600 0.235 0.000 0.983 631 E CA 1.328 57.858 56.400 0.218 0.000 0.818 631 E CB -0.400 29.468 29.700 0.280 0.000 0.758 631 E HN 0.697 nan 8.360 nan 0.000 0.467 632 A N 0.814 123.772 122.820 0.230 0.000 1.972 632 A HA -0.142 4.174 4.320 -0.007 0.000 0.219 632 A C 2.212 179.718 177.584 -0.129 0.000 1.169 632 A CA 1.275 53.255 52.037 -0.094 0.000 0.635 632 A CB -0.451 18.327 19.000 -0.370 0.000 0.810 632 A HN 0.165 nan 8.150 nan 0.000 0.446 633 M N -0.256 119.319 119.600 -0.042 0.000 2.229 633 M HA -0.122 4.353 4.480 -0.007 0.000 0.264 633 M C 2.266 178.548 176.300 -0.030 0.000 1.063 633 M CA 1.902 57.174 55.300 -0.046 0.000 1.114 633 M CB -0.188 32.399 32.600 -0.021 0.000 1.387 633 M HN 0.728 nan 8.290 nan 0.000 0.420 634 T N -3.107 111.448 114.554 0.002 0.000 2.953 634 T HA 0.001 4.347 4.350 -0.007 0.000 0.247 634 T C 1.674 176.382 174.700 0.014 0.000 1.029 634 T CA 0.385 62.492 62.100 0.012 0.000 1.144 634 T CB -0.332 68.555 68.868 0.031 0.000 0.870 634 T HN 0.357 nan 8.240 nan 0.000 0.446 635 Q N 0.616 120.441 119.800 0.042 0.000 2.297 635 Q HA 0.219 4.555 4.340 -0.007 0.000 0.204 635 Q C 1.151 177.120 176.000 -0.052 0.000 0.962 635 Q CA 0.763 56.608 55.803 0.070 0.000 0.879 635 Q CB -0.115 28.773 28.738 0.249 0.000 0.947 635 Q HN 0.497 nan 8.270 nan 0.000 0.462 636 L N 1.398 122.503 121.223 -0.197 0.000 3.202 636 L HA 0.194 4.529 4.340 -0.007 0.000 0.278 636 L C 0.020 176.776 176.870 -0.190 0.000 1.268 636 L CA -0.475 54.166 54.840 -0.332 0.000 1.034 636 L CB 0.348 41.986 42.059 -0.701 0.000 1.407 636 L HN 0.038 nan 8.230 nan 0.000 0.581 637 K N -0.578 119.768 120.400 -0.091 0.000 2.286 637 K HA 0.026 4.341 4.320 -0.007 0.000 0.256 637 K C 0.308 176.898 176.600 -0.017 0.000 0.999 637 K CA -0.576 55.681 56.287 -0.049 0.000 0.908 637 K CB 0.509 32.996 32.500 -0.022 0.000 0.981 637 K HN -0.075 nan 8.250 nan 0.000 0.500 638 N N 0.480 119.175 118.700 -0.007 0.000 2.301 638 N HA -0.081 4.655 4.740 -0.007 0.000 0.267 638 N C 0.867 176.392 175.510 0.026 0.000 1.304 638 N CA 1.853 54.911 53.050 0.013 0.000 0.851 638 N CB 0.164 38.655 38.487 0.007 0.000 1.070 638 N HN 0.895 nan 8.380 nan 0.000 0.483 639 G N 1.917 110.744 108.800 0.045 0.000 2.254 639 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.225 639 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.225 639 G C 0.194 175.135 174.900 0.069 0.000 1.003 639 G CA 0.291 45.418 45.100 0.045 0.000 0.622 639 G HN 0.673 nan 8.290 nan 0.000 0.507 640 T N 3.118 117.730 114.554 0.097 0.000 2.902 640 T HA 0.406 4.751 4.350 -0.007 0.000 0.301 640 T C 0.400 175.243 174.700 0.239 0.000 1.012 640 T CA 0.395 62.582 62.100 0.145 0.000 1.151 640 T CB 0.962 69.905 68.868 0.125 0.000 0.946 640 T HN 0.335 nan 8.240 nan 0.000 0.542 641 K N 3.427 123.931 120.400 0.174 0.000 2.227 641 K HA 0.537 4.853 4.320 -0.007 0.000 0.280 641 K C -0.378 176.383 176.600 0.269 0.000 1.041 641 K CA -0.398 55.970 56.287 0.135 0.000 0.905 641 K CB 0.773 33.287 32.500 0.024 0.000 1.068 641 K HN 0.652 nan 8.250 nan 0.000 0.470 642 F N -1.418 118.602 119.950 0.118 0.000 2.869 642 F HA 0.609 5.132 4.527 -0.008 0.000 0.325 642 F C -1.320 174.609 175.800 0.215 0.000 1.184 642 F CA -1.366 56.730 58.000 0.160 0.000 0.951 642 F CB 0.737 39.821 39.000 0.140 0.000 1.421 642 F HN 0.053 nan 8.300 nan 0.000 0.501 643 V N 2.279 122.430 119.914 0.395 0.000 2.513 643 V HA 0.551 4.666 4.120 -0.007 0.000 0.299 643 V C -0.825 175.460 176.094 0.317 0.000 1.035 643 V CA -0.740 61.732 62.300 0.287 0.000 0.889 643 V CB 1.652 33.679 31.823 0.339 0.000 0.988 643 V HN 0.833 nan 8.190 nan 0.000 0.440 644 L N 4.971 126.313 121.223 0.198 0.000 2.341 644 L HA 0.649 4.984 4.340 -0.007 0.000 0.278 644 L C -0.533 176.458 176.870 0.201 0.000 1.005 644 L CA -0.410 54.559 54.840 0.215 0.000 0.818 644 L CB 1.454 43.590 42.059 0.128 0.000 1.259 644 L HN 0.585 nan 8.230 nan 0.000 0.418 645 K N 6.329 126.821 120.400 0.154 0.000 2.323 645 K HA 0.593 4.909 4.320 -0.007 0.000 0.259 645 K C -1.452 175.186 176.600 0.064 0.000 0.947 645 K CA -0.560 55.774 56.287 0.078 0.000 0.819 645 K CB 2.272 34.766 32.500 -0.011 0.000 1.109 645 K HN 0.521 nan 8.250 nan 0.000 0.429 646 L N 2.859 124.131 121.223 0.082 0.000 2.362 646 L HA 0.456 4.792 4.340 -0.007 0.000 0.271 646 L C -0.636 176.242 176.870 0.013 0.000 1.002 646 L CA -1.208 53.686 54.840 0.089 0.000 0.818 646 L CB 1.147 43.290 42.059 0.139 0.000 1.298 646 L HN 0.506 nan 8.230 nan 0.000 0.420 647 Y N 1.801 122.175 120.300 0.123 0.000 2.411 647 Y HA 0.092 4.638 4.550 -0.008 0.000 0.333 647 Y C 0.616 176.550 175.900 0.057 0.000 1.186 647 Y CA 0.080 58.220 58.100 0.068 0.000 1.381 647 Y CB 0.708 39.202 38.460 0.056 0.000 1.273 647 Y HN 0.459 nan 8.280 nan 0.000 0.546 648 K N 2.338 122.859 120.400 0.201 0.000 2.273 648 K HA 0.298 4.614 4.320 -0.007 0.000 0.240 648 K C -0.309 176.358 176.600 0.112 0.000 1.056 648 K CA -0.700 55.660 56.287 0.121 0.000 0.910 648 K CB 0.426 32.968 32.500 0.069 0.000 1.196 648 K HN 0.607 nan 8.250 nan 0.000 0.509 653 Q N 1.809 121.583 119.800 -0.042 0.000 2.310 653 Q HA 0.003 4.339 4.340 -0.007 0.000 0.315 653 Q C -0.198 175.730 176.000 -0.120 0.000 1.081 653 Q CA 1.634 57.397 55.803 -0.068 0.000 0.981 653 Q CB 0.312 29.029 28.738 -0.036 0.000 1.184 653 Q HN 0.310 nan 8.270 nan 0.000 0.389 654 Q N -1.262 118.459 119.800 -0.132 0.000 2.488 654 Q HA -0.186 4.149 4.340 -0.007 0.000 0.260 654 Q C -1.404 174.421 176.000 -0.292 0.000 0.842 654 Q CA 1.066 56.766 55.803 -0.171 0.000 1.161 654 Q CB -2.014 26.637 28.738 -0.145 0.000 1.348 654 Q HN 0.647 nan 8.270 nan 0.000 0.639 655 A N 0.613 123.252 122.820 -0.301 0.000 2.353 655 A HA 0.721 5.037 4.320 -0.007 0.000 0.299 655 A C 0.314 177.813 177.584 -0.142 0.000 1.089 655 A CA 0.267 52.069 52.037 -0.392 0.000 0.736 655 A CB 1.172 19.768 19.000 -0.673 0.000 1.195 655 A HN 0.304 nan 8.150 nan 0.000 0.447 656 S N 1.867 117.499 115.700 -0.113 0.000 2.745 656 S HA 0.524 4.990 4.470 -0.007 0.000 0.292 656 S C 1.138 175.823 174.600 0.142 0.000 1.133 656 S CA -0.477 57.723 58.200 -0.000 0.000 0.998 656 S CB 1.295 64.465 63.200 -0.051 0.000 1.087 656 S HN 0.814 nan 8.310 nan 0.000 0.551 657 R N 0.443 121.035 120.500 0.153 0.000 2.083 657 R HA -0.137 4.198 4.340 -0.007 0.000 0.237 657 R C 1.664 178.101 176.300 0.228 0.000 1.137 657 R CA 1.981 58.223 56.100 0.235 0.000 0.951 657 R CB -0.563 29.804 30.300 0.111 0.000 0.851 657 R HN 0.801 nan 8.270 nan 0.000 0.434 658 E N 0.545 120.729 120.200 -0.027 0.000 2.118 658 E HA -0.168 4.177 4.350 -0.007 0.000 0.195 658 E C 1.910 178.393 176.600 -0.195 0.000 0.992 658 E CA 1.291 57.507 56.400 -0.307 0.000 0.804 658 E CB -0.127 29.316 29.700 -0.428 0.000 0.741 658 E HN 0.376 nan 8.360 nan 0.000 0.458 659 L N -0.561 120.589 121.223 -0.121 0.000 2.201 659 L HA -0.155 4.181 4.340 -0.007 0.000 0.212 659 L C 1.865 178.663 176.870 -0.120 0.000 1.105 659 L CA 0.893 55.639 54.840 -0.156 0.000 0.775 659 L CB -0.399 41.527 42.059 -0.222 0.000 0.913 659 L HN 0.209 nan 8.230 nan 0.000 0.440 660 Y N -0.739 119.548 120.300 -0.022 0.000 2.145 660 Y HA -0.234 4.312 4.550 -0.007 0.000 0.286 660 Y C 2.311 178.116 175.900 -0.158 0.000 1.145 660 Y CA 1.734 59.791 58.100 -0.072 0.000 1.148 660 Y CB -0.598 37.762 38.460 -0.167 0.000 0.981 660 Y HN -0.027 nan 8.280 nan 0.000 0.507 661 F N -0.050 119.892 119.950 -0.014 0.000 2.146 661 F HA -0.150 4.373 4.527 -0.007 0.000 0.298 661 F C 2.283 178.149 175.800 0.110 0.000 1.096 661 F CA 1.422 59.377 58.000 -0.076 0.000 1.275 661 F CB -0.532 38.227 39.000 -0.402 0.000 1.008 661 F HN 0.035 nan 8.300 nan 0.000 0.480 662 E N 0.040 120.283 120.200 0.072 0.000 2.058 662 E HA -0.288 4.058 4.350 -0.007 0.000 0.194 662 E C 1.721 178.349 176.600 0.048 0.000 0.997 662 E CA 1.664 58.054 56.400 -0.017 0.000 0.801 662 E CB -0.258 29.364 29.700 -0.131 0.000 0.746 662 E HN 0.361 nan 8.360 nan 0.000 0.450 663 D N -0.300 120.136 120.400 0.060 0.000 2.144 663 D HA -0.137 4.498 4.640 -0.007 0.000 0.199 663 D C 1.842 178.210 176.300 0.113 0.000 0.984 663 D CA 0.879 54.928 54.000 0.081 0.000 0.834 663 D CB 0.184 41.019 40.800 0.059 0.000 0.955 663 D HN -0.042 nan 8.370 nan 0.000 0.465 664 V N 0.288 120.302 119.914 0.167 0.000 2.323 664 V HA -0.171 3.944 4.120 -0.007 0.000 0.244 664 V C 2.436 178.610 176.094 0.133 0.000 1.041 664 V CA 1.751 64.168 62.300 0.195 0.000 1.025 664 V CB -0.561 31.465 31.823 0.338 0.000 0.656 664 V HN 0.239 nan 8.190 nan 0.000 0.451 665 K N -0.029 120.430 120.400 0.098 0.000 2.063 665 K HA -0.264 4.051 4.320 -0.007 0.000 0.208 665 K C 2.260 178.870 176.600 0.015 0.000 1.048 665 K CA 2.285 58.444 56.287 -0.213 0.000 0.928 665 K CB -0.255 31.967 32.500 -0.463 0.000 0.713 665 K HN 0.424 nan 8.250 nan 0.000 0.442 666 M N 0.857 120.532 119.600 0.125 0.000 2.080 666 M HA -0.290 4.185 4.480 -0.007 0.000 0.260 666 M C 2.336 178.689 176.300 0.088 0.000 1.068 666 M CA 2.031 57.484 55.300 0.256 0.000 1.109 666 M CB -0.142 32.635 32.600 0.295 0.000 1.342 666 M HN 0.273 nan 8.290 nan 0.000 0.405 667 Q N -0.227 119.598 119.800 0.042 0.000 2.084 667 Q HA -0.192 4.144 4.340 -0.007 0.000 0.202 667 Q C 1.927 177.909 176.000 -0.030 0.000 0.978 667 Q CA 2.034 57.821 55.803 -0.027 0.000 0.844 667 Q CB 0.000 28.749 28.738 0.018 0.000 0.898 667 Q HN 0.515 nan 8.270 nan 0.000 0.426 668 M N -0.559 119.062 119.600 0.036 0.000 2.159 668 M HA -0.129 4.346 4.480 -0.007 0.000 0.263 668 M C 2.174 178.533 176.300 0.099 0.000 1.063 668 M CA 0.977 56.320 55.300 0.072 0.000 1.110 668 M CB -0.811 31.895 32.600 0.177 0.000 1.374 668 M HN 0.155 nan 8.290 nan 0.000 0.411 669 V N -0.109 119.889 119.914 0.140 0.000 2.343 669 V HA -0.290 3.826 4.120 -0.007 0.000 0.247 669 V C 2.584 178.773 176.094 0.159 0.000 1.051 669 V CA 1.640 64.049 62.300 0.183 0.000 1.036 669 V CB -0.817 31.179 31.823 0.289 0.000 0.654 669 V HN 0.499 nan 8.190 nan 0.000 0.451 670 C N -0.527 118.758 119.300 -0.024 0.000 2.413 670 C HA -0.154 4.302 4.460 -0.007 0.000 0.277 670 C C 2.858 177.770 174.990 -0.131 0.000 1.265 670 C CA 0.847 59.709 59.018 -0.260 0.000 1.752 670 C CB -1.269 25.889 27.740 -0.969 0.000 1.998 670 C HN 0.489 nan 8.230 nan 0.000 0.489 671 R N 0.829 121.315 120.500 -0.023 0.000 2.083 671 R HA -0.147 4.188 4.340 -0.007 0.000 0.237 671 R C 1.787 178.204 176.300 0.196 0.000 1.137 671 R CA 1.842 58.052 56.100 0.183 0.000 0.951 671 R CB -0.393 29.974 30.300 0.111 0.000 0.851 671 R HN 0.544 nan 8.270 nan 0.000 0.434 672 D N -0.679 119.796 120.400 0.126 0.000 2.123 672 D HA -0.199 4.437 4.640 -0.007 0.000 0.196 672 D C 1.629 177.987 176.300 0.097 0.000 0.992 672 D CA 1.097 55.130 54.000 0.056 0.000 0.833 672 D CB -0.322 40.456 40.800 -0.036 0.000 0.954 672 D HN 0.291 nan 8.370 nan 0.000 0.455 673 W N 1.390 122.823 121.300 0.221 0.000 2.363 673 W HA -0.040 4.617 4.660 -0.005 0.000 0.296 673 W C 2.559 179.430 176.519 0.588 0.000 1.212 673 W CA 1.336 58.912 57.345 0.384 0.000 1.260 673 W CB -0.556 29.112 29.460 0.346 0.000 1.131 673 W HN 0.023 nan 8.180 nan 0.000 0.530 674 G N 0.362 109.581 108.800 0.698 0.000 2.446 674 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.217 674 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.217 674 G C 1.443 176.557 174.900 0.357 0.000 1.168 674 G CA 1.425 46.795 45.100 0.449 0.000 0.771 674 G HN 0.168 nan 8.290 nan 0.000 0.551 675 N N 0.520 119.379 118.700 0.265 0.000 2.166 675 N HA -0.080 4.655 4.740 -0.007 0.000 0.186 675 N C 2.006 177.619 175.510 0.172 0.000 1.019 675 N CA 1.191 54.340 53.050 0.166 0.000 0.856 675 N CB -0.315 38.230 38.487 0.097 0.000 0.993 675 N HN 0.438 nan 8.380 nan 0.000 0.426 676 K N 0.194 120.727 120.400 0.221 0.000 2.057 676 K HA -0.122 4.193 4.320 -0.007 0.000 0.207 676 K C 2.040 178.836 176.600 0.326 0.000 1.049 676 K CA 0.843 57.279 56.287 0.249 0.000 0.931 676 K CB -0.260 32.352 32.500 0.187 0.000 0.714 676 K HN 0.043 nan 8.250 nan 0.000 0.440 677 F N 2.362 122.435 119.950 0.205 0.000 2.069 677 F HA -0.267 4.255 4.527 -0.009 0.000 0.298 677 F C 1.754 177.453 175.800 -0.169 0.000 1.113 677 F CA 1.877 59.711 58.000 -0.277 0.000 1.214 677 F CB -0.353 38.676 39.000 0.048 0.000 0.978 677 F HN 0.149 nan 8.300 nan 0.000 0.474 678 N N 0.529 119.299 118.700 0.118 0.000 2.149 678 N HA -0.209 4.526 4.740 -0.007 0.000 0.188 678 N C 1.720 177.189 175.510 -0.068 0.000 1.019 678 N CA 1.520 54.572 53.050 0.004 0.000 0.857 678 N CB -0.695 37.838 38.487 0.077 0.000 0.997 678 N HN 0.528 nan 8.380 nan 0.000 0.426 679 Q N 0.190 119.976 119.800 -0.023 0.000 2.297 679 Q HA -0.053 4.282 4.340 -0.007 0.000 0.208 679 Q C 1.010 176.975 176.000 -0.059 0.000 0.981 679 Q CA 0.887 56.677 55.803 -0.021 0.000 0.876 679 Q CB 0.105 28.856 28.738 0.022 0.000 0.921 679 Q HN 0.177 nan 8.270 nan 0.000 0.446 680 K N 0.614 120.929 120.400 -0.142 0.000 2.525 680 K HA 0.009 4.324 4.320 -0.007 0.000 0.192 680 K C -0.094 176.398 176.600 -0.180 0.000 1.029 680 K CA 0.329 56.518 56.287 -0.164 0.000 1.029 680 K CB 0.220 32.566 32.500 -0.258 0.000 0.814 680 K HN 0.129 nan 8.250 nan 0.000 0.503 681 K N 1.140 121.435 120.400 -0.174 0.000 3.393 681 K HA -0.132 4.184 4.320 -0.007 0.000 0.272 681 K C -2.409 174.096 176.600 -0.159 0.000 1.004 681 K CA 0.104 56.313 56.287 -0.129 0.000 0.764 681 K CB -1.203 31.252 32.500 -0.075 0.000 1.373 681 K HN 0.244 nan 8.250 nan 0.000 0.458 682 P HA 0.087 nan 4.420 nan 0.000 0.274 682 P C -1.680 175.582 177.300 -0.064 0.000 1.256 682 P CA -1.151 61.825 63.100 -0.206 0.000 0.795 682 P CB 0.440 31.921 31.700 -0.366 0.000 1.038 683 P HA -0.037 nan 4.420 nan 0.000 0.218 683 P C -0.002 177.313 177.300 0.024 0.000 1.149 683 P CA 1.549 64.655 63.100 0.009 0.000 0.817 683 P CB 0.395 32.109 31.700 0.023 0.000 0.785 684 K N 0.473 120.910 120.400 0.063 0.000 2.413 684 K HA 0.306 4.622 4.320 -0.007 0.000 0.257 684 K C 0.029 176.697 176.600 0.113 0.000 0.946 684 K CA -0.660 55.663 56.287 0.060 0.000 0.823 684 K CB 2.190 34.719 32.500 0.050 0.000 1.109 684 K HN -0.099 nan 8.250 nan 0.000 0.427 685 K N 3.004 123.435 120.400 0.052 0.000 2.319 685 K HA 0.249 4.565 4.320 -0.007 0.000 0.265 685 K C 0.509 177.105 176.600 -0.008 0.000 1.000 685 K CA -0.086 56.241 56.287 0.066 0.000 0.943 685 K CB 0.508 33.012 32.500 0.008 0.000 0.950 685 K HN 0.576 nan 8.250 nan 0.000 0.485 686 I N -2.374 118.180 120.570 -0.025 0.000 3.133 686 I HA 0.536 4.702 4.170 -0.007 0.000 0.311 686 I C -0.742 175.209 176.117 -0.277 0.000 1.072 686 I CA -0.725 60.403 61.300 -0.286 0.000 1.015 686 I CB 2.150 39.894 38.000 -0.428 0.000 1.233 686 I HN 0.585 nan 8.210 nan 0.000 0.473 687 E N 1.765 121.688 120.200 -0.461 0.000 2.347 687 E HA 0.390 4.735 4.350 -0.007 0.000 0.285 687 E C -2.132 174.240 176.600 -0.379 0.000 0.925 687 E CA -0.575 55.660 56.400 -0.275 0.000 0.779 687 E CB 1.881 31.476 29.700 -0.175 0.000 1.233 687 E HN 0.554 nan 8.360 nan 0.000 0.414 688 F N 3.145 123.059 119.950 -0.060 0.000 2.404 688 F HA 0.370 4.893 4.527 -0.007 0.000 0.339 688 F C 0.579 176.368 175.800 -0.018 0.000 1.105 688 F CA -0.533 57.462 58.000 -0.007 0.000 1.087 688 F CB 0.893 39.913 39.000 0.033 0.000 1.143 688 F HN 0.300 nan 8.300 nan 0.000 0.491 689 L N 4.243 125.567 121.223 0.169 0.000 2.461 689 L HA 0.102 4.437 4.340 -0.007 0.000 0.272 689 L C 0.510 177.389 176.870 0.016 0.000 1.197 689 L CA -0.564 54.328 54.840 0.087 0.000 0.836 689 L CB 0.295 42.421 42.059 0.112 0.000 1.105 689 L HN 0.467 nan 8.230 nan 0.000 0.477 690 M N 1.607 121.137 119.600 -0.118 0.000 2.247 690 M HA 0.011 4.487 4.480 -0.007 0.000 0.318 690 M C 0.228 176.221 176.300 -0.512 0.000 1.054 690 M CA 0.864 55.894 55.300 -0.451 0.000 1.117 690 M CB 0.501 32.619 32.600 -0.803 0.000 1.515 690 M HN 0.649 nan 8.290 nan 0.000 0.442 691 S N 1.652 116.950 115.700 -0.669 0.000 2.564 691 S HA 0.796 5.262 4.470 -0.007 0.000 0.274 691 S C -2.072 172.295 174.600 -0.389 0.000 1.124 691 S CA -0.700 57.297 58.200 -0.339 0.000 0.869 691 S CB 1.294 64.470 63.200 -0.039 0.000 1.105 691 S HN 0.650 nan 8.310 nan 0.000 0.472 692 W N 1.879 123.284 121.300 0.175 0.000 3.083 692 W HA 0.514 5.170 4.660 -0.007 0.000 0.333 692 W C -1.241 175.377 176.519 0.164 0.000 1.217 692 W CA -0.818 56.653 57.345 0.210 0.000 1.170 692 W CB 1.568 31.122 29.460 0.156 0.000 1.437 692 W HN 0.445 nan 8.180 nan 0.000 0.557 693 V N 2.335 122.474 119.914 0.375 0.000 2.509 693 V HA 0.430 4.545 4.120 -0.007 0.000 0.284 693 V C -0.079 176.144 176.094 0.215 0.000 1.047 693 V CA -0.635 61.719 62.300 0.090 0.000 0.952 693 V CB 1.299 32.808 31.823 -0.524 0.000 0.988 693 V HN 0.260 nan 8.190 nan 0.000 0.469 694 V N 4.080 124.061 119.914 0.111 0.000 2.588 694 V HA 0.384 4.500 4.120 -0.007 0.000 0.304 694 V C -0.242 175.873 176.094 0.034 0.000 1.042 694 V CA -0.765 61.602 62.300 0.111 0.000 0.877 694 V CB 1.959 33.836 31.823 0.090 0.000 0.996 694 V HN 0.936 nan 8.190 nan 0.000 0.425 695 E N 4.992 125.240 120.200 0.081 0.000 2.115 695 E HA 0.378 4.723 4.350 -0.007 0.000 0.282 695 E C -0.848 175.739 176.600 -0.021 0.000 0.987 695 E CA -0.437 55.980 56.400 0.027 0.000 0.797 695 E CB 1.530 31.298 29.700 0.113 0.000 1.086 695 E HN 0.520 nan 8.360 nan 0.000 0.397 696 L N 5.508 126.708 121.223 -0.039 0.000 2.395 696 L HA 0.149 4.484 4.340 -0.007 0.000 0.268 696 L C 1.527 178.369 176.870 -0.047 0.000 1.223 696 L CA -0.052 54.762 54.840 -0.045 0.000 1.093 696 L CB -0.499 41.533 42.059 -0.044 0.000 1.349 696 L HN 0.656 nan 8.230 nan 0.000 0.427 697 I N -3.149 117.380 120.570 -0.069 0.000 2.830 697 I HA -0.088 4.078 4.170 -0.007 0.000 0.263 697 I C 1.044 177.138 176.117 -0.040 0.000 1.230 697 I CA 0.888 62.149 61.300 -0.065 0.000 1.480 697 I CB -0.095 37.825 38.000 -0.132 0.000 1.095 697 I HN 0.364 nan 8.210 nan 0.000 0.455 698 D N 1.560 121.937 120.400 -0.038 0.000 2.277 698 D HA 0.038 4.674 4.640 -0.007 0.000 0.208 698 D C 0.847 177.140 176.300 -0.013 0.000 0.962 698 D CA 0.615 54.605 54.000 -0.017 0.000 0.865 698 D CB 0.079 40.870 40.800 -0.015 0.000 0.939 698 D HN 0.455 nan 8.370 nan 0.000 0.510 699 R N 0.575 121.064 120.500 -0.019 0.000 2.500 699 R HA 0.404 4.740 4.340 -0.007 0.000 0.275 699 R C 0.466 176.761 176.300 -0.010 0.000 1.051 699 R CA -0.419 55.671 56.100 -0.017 0.000 1.088 699 R CB 1.097 31.381 30.300 -0.026 0.000 1.063 699 R HN -0.022 nan 8.270 nan 0.000 0.511 700 S N 1.903 117.600 115.700 -0.005 0.000 2.576 700 S HA 0.241 4.706 4.470 -0.007 0.000 0.276 700 S C -2.122 172.478 174.600 -0.000 0.000 1.339 700 S CA -1.299 56.901 58.200 -0.000 0.000 1.039 700 S CB 0.545 63.746 63.200 0.002 0.000 0.902 700 S HN 0.321 nan 8.310 nan 0.000 0.516 701 P HA 0.192 nan 4.420 nan 0.000 0.269 701 P C -0.051 177.253 177.300 0.007 0.000 1.211 701 P CA -0.031 63.072 63.100 0.005 0.000 0.781 701 P CB 0.387 32.092 31.700 0.008 0.000 0.877 705 G N 1.676 110.481 108.800 0.009 0.000 2.166 705 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.260 705 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.260 705 G C -0.386 174.521 174.900 0.011 0.000 0.986 705 G CA 0.294 45.400 45.100 0.010 0.000 0.683 705 G HN 0.555 nan 8.290 nan 0.000 0.527 706 Q N 0.954 120.761 119.800 0.012 0.000 2.323 706 Q HA 0.296 4.631 4.340 -0.007 0.000 0.257 706 Q C -2.001 174.004 176.000 0.008 0.000 1.022 706 Q CA -1.650 54.161 55.803 0.013 0.000 0.919 706 Q CB 1.282 30.031 28.738 0.018 0.000 1.220 706 Q HN 0.374 nan 8.270 nan 0.000 0.427 707 P HA 0.036 nan 4.420 nan 0.000 0.267 707 P C -0.098 177.188 177.300 -0.023 0.000 1.200 707 P CA -0.188 62.911 63.100 -0.002 0.000 0.772 707 P CB 0.751 32.456 31.700 0.009 0.000 0.855 708 I N 3.443 123.995 120.570 -0.030 0.000 2.436 708 I HA 0.120 4.286 4.170 -0.007 0.000 0.289 708 I C 0.888 176.943 176.117 -0.103 0.000 1.083 708 I CA -0.011 61.261 61.300 -0.047 0.000 1.372 708 I CB -0.897 37.083 38.000 -0.033 0.000 1.408 708 I HN 0.237 nan 8.210 nan 0.000 0.516 709 L N 7.010 128.111 121.223 -0.203 0.000 2.344 709 L HA 0.701 5.037 4.340 -0.007 0.000 0.272 709 L C 0.183 176.841 176.870 -0.353 0.000 1.035 709 L CA -0.382 54.194 54.840 -0.439 0.000 0.807 709 L CB 1.870 43.328 42.059 -1.002 0.000 1.237 709 L HN 0.831 nan 8.230 nan 0.000 0.442 710 C N -1.120 118.020 119.300 -0.268 0.000 3.314 710 C HA 0.898 5.353 4.460 -0.007 0.000 0.344 710 C C -0.374 174.678 174.990 0.104 0.000 1.461 710 C CA -0.744 58.283 59.018 0.015 0.000 1.249 710 C CB 1.384 29.151 27.740 0.045 0.000 1.632 710 C HN 0.864 nan 8.230 nan 0.000 0.452 711 S N 0.367 116.186 115.700 0.199 0.000 2.600 711 S HA 0.890 5.356 4.470 -0.007 0.000 0.300 711 S C -0.764 173.992 174.600 0.260 0.000 1.087 711 S CA -0.498 57.837 58.200 0.225 0.000 0.965 711 S CB 1.439 64.773 63.200 0.223 0.000 1.089 711 S HN 1.809 nan 8.310 nan 0.000 0.496 712 I N -1.965 118.817 120.570 0.354 0.000 2.828 712 I HA 0.827 4.993 4.170 -0.007 0.000 0.302 712 I C -1.064 175.379 176.117 0.543 0.000 1.101 712 I CA -0.846 60.733 61.300 0.464 0.000 1.031 712 I CB 2.258 40.551 38.000 0.489 0.000 1.231 712 I HN 0.708 nan 8.210 nan 0.000 0.427 713 E N 3.651 124.182 120.200 0.551 0.000 2.413 713 E HA 0.493 4.839 4.350 -0.007 0.000 0.277 713 E C -2.768 174.142 176.600 0.517 0.000 0.958 713 E CA -1.941 54.741 56.400 0.470 0.000 0.779 713 E CB 2.728 32.622 29.700 0.322 0.000 1.278 713 E HN 0.423 nan 8.360 nan 0.000 0.456 714 P HA 0.017 nan 4.420 nan 0.000 0.271 714 P C -0.923 176.568 177.300 0.319 0.000 1.233 714 P CA -0.466 62.858 63.100 0.374 0.000 0.789 714 P CB 0.441 32.309 31.700 0.281 0.000 0.951 715 L N 2.306 123.695 121.223 0.278 0.000 2.290 715 L HA 0.263 4.599 4.340 -0.007 0.000 0.284 715 L C -0.895 176.079 176.870 0.173 0.000 1.078 715 L CA 0.053 55.027 54.840 0.223 0.000 0.815 715 L CB -0.363 41.801 42.059 0.176 0.000 1.162 715 L HN 0.162 nan 8.230 nan 0.000 0.435 716 L N 6.167 127.503 121.223 0.190 0.000 2.290 716 L HA 0.377 4.713 4.340 -0.007 0.000 0.284 716 L C -0.493 176.453 176.870 0.126 0.000 1.078 716 L CA -0.671 54.266 54.840 0.161 0.000 0.815 716 L CB 1.321 43.518 42.059 0.230 0.000 1.162 716 L HN 0.360 nan 8.230 nan 0.000 0.435 717 V N 3.577 123.538 119.914 0.078 0.000 2.333 717 V HA 0.844 4.959 4.120 -0.007 0.000 0.274 717 V C 0.604 176.728 176.094 0.050 0.000 1.028 717 V CA 0.085 62.416 62.300 0.050 0.000 0.851 717 V CB 0.384 32.221 31.823 0.023 0.000 1.000 717 V HN 1.056 nan 8.190 nan 0.000 0.456 718 G N 4.156 112.996 108.800 0.067 0.000 2.320 718 G HA2 0.032 3.988 3.960 -0.007 0.000 0.274 718 G HA3 0.032 3.988 3.960 -0.007 0.000 0.274 718 G C -0.971 173.988 174.900 0.099 0.000 1.324 718 G CA -0.792 44.345 45.100 0.061 0.000 0.957 718 G HN 0.574 nan 8.290 nan 0.000 0.481 719 E N -0.052 120.196 120.200 0.081 0.000 2.180 719 E HA 0.430 4.775 4.350 -0.007 0.000 0.283 719 E C -0.945 175.738 176.600 0.139 0.000 1.061 719 E CA -0.557 55.908 56.400 0.108 0.000 0.861 719 E CB 0.441 30.184 29.700 0.071 0.000 1.056 719 E HN 0.368 nan 8.360 nan 0.000 0.407 720 F N 4.674 124.653 119.950 0.049 0.000 2.424 720 F HA 0.286 4.809 4.527 -0.005 0.000 0.356 720 F C -0.346 175.486 175.800 0.053 0.000 1.110 720 F CA -0.169 57.867 58.000 0.059 0.000 1.161 720 F CB 0.467 39.511 39.000 0.074 0.000 1.115 720 F HN 0.241 nan 8.300 nan 0.000 0.507 721 K N 5.500 125.831 120.400 -0.114 0.000 2.427 721 K HA 0.279 4.594 4.320 -0.007 0.000 0.252 721 K C -1.230 175.314 176.600 -0.094 0.000 0.931 721 K CA -1.123 55.158 56.287 -0.010 0.000 0.793 721 K CB 2.276 34.770 32.500 -0.009 0.000 1.211 721 K HN 0.477 nan 8.250 nan 0.000 0.426 722 K N 2.292 122.715 120.400 0.038 0.000 2.227 722 K HA 0.217 4.532 4.320 -0.007 0.000 0.280 722 K C 0.023 176.626 176.600 0.005 0.000 1.041 722 K CA -0.246 56.057 56.287 0.027 0.000 0.905 722 K CB 0.622 33.184 32.500 0.103 0.000 1.068 722 K HN 0.548 nan 8.250 nan 0.000 0.470 723 N N 2.200 120.881 118.700 -0.031 0.000 2.439 723 N HA -0.028 4.707 4.740 -0.007 0.000 0.176 723 N C -0.491 175.027 175.510 0.014 0.000 1.029 723 N CA 0.419 53.458 53.050 -0.018 0.000 0.886 723 N CB 0.087 38.541 38.487 -0.055 0.000 1.057 723 N HN 0.653 nan 8.380 nan 0.000 0.437 724 N N -0.352 118.358 118.700 0.017 0.000 2.525 724 N HA 0.260 4.995 4.740 -0.007 0.000 0.270 724 N C -0.863 174.684 175.510 0.061 0.000 1.321 724 N CA -0.742 52.344 53.050 0.060 0.000 0.797 724 N CB 1.451 40.010 38.487 0.120 0.000 1.529 724 N HN -0.075 nan 8.380 nan 0.000 0.491 725 S N -0.647 115.107 115.700 0.090 0.000 2.767 725 S HA 0.368 4.834 4.470 -0.007 0.000 0.300 725 S C 0.399 175.079 174.600 0.133 0.000 1.123 725 S CA -0.705 57.556 58.200 0.102 0.000 0.992 725 S CB 0.752 64.020 63.200 0.115 0.000 1.138 725 S HN 0.758 nan 8.310 nan 0.000 0.550 726 N N -0.385 118.409 118.700 0.157 0.000 2.362 726 N HA -0.018 4.718 4.740 -0.007 0.000 0.204 726 N C -0.546 175.233 175.510 0.449 0.000 1.166 726 N CA 0.070 53.261 53.050 0.236 0.000 0.831 726 N CB -0.462 38.117 38.487 0.152 0.000 1.008 726 N HN 0.736 nan 8.380 nan 0.000 0.472 727 Y N -0.774 119.614 120.300 0.146 0.000 2.885 727 Y HA 0.392 4.939 4.550 -0.006 0.000 0.258 727 Y C 0.990 176.926 175.900 0.060 0.000 0.926 727 Y CA -0.114 58.041 58.100 0.091 0.000 1.121 727 Y CB 0.414 38.905 38.460 0.051 0.000 1.213 727 Y HN 0.184 nan 8.280 nan 0.000 0.648 728 G N 0.350 109.145 108.800 -0.008 0.000 2.194 728 G HA2 -0.132 3.823 3.960 -0.007 0.000 0.236 728 G HA3 -0.132 3.823 3.960 -0.007 0.000 0.236 728 G C 0.398 175.270 174.900 -0.045 0.000 0.987 728 G CA -0.098 44.942 45.100 -0.101 0.000 0.635 728 G HN 1.014 nan 8.290 nan 0.000 0.520 729 A N 0.052 122.886 122.820 0.023 0.000 2.440 729 A HA 0.648 4.964 4.320 -0.007 0.000 0.251 729 A C 0.273 177.874 177.584 0.028 0.000 1.089 729 A CA 0.447 52.498 52.037 0.023 0.000 0.779 729 A CB 1.037 20.067 19.000 0.049 0.000 1.022 729 A HN 1.143 nan 8.150 nan 0.000 0.492 730 V N 4.626 124.543 119.914 0.005 0.000 2.326 730 V HA 0.205 4.321 4.120 -0.007 0.000 0.281 730 V C 0.603 176.704 176.094 0.012 0.000 1.015 730 V CA -0.005 62.302 62.300 0.012 0.000 0.823 730 V CB 0.877 32.688 31.823 -0.020 0.000 1.009 730 V HN 0.901 nan 8.190 nan 0.000 0.436 731 L N 3.413 124.650 121.223 0.024 0.000 2.515 731 L HA 0.209 4.545 4.340 -0.007 0.000 0.223 731 L C 1.217 178.099 176.870 0.020 0.000 1.079 731 L CA 0.613 55.467 54.840 0.024 0.000 0.857 731 L CB 0.456 42.535 42.059 0.033 0.000 1.050 731 L HN 0.819 nan 8.230 nan 0.000 0.476 732 T N -5.619 108.946 114.554 0.019 0.000 2.858 732 T HA 0.277 4.622 4.350 -0.007 0.000 0.285 732 T C 0.245 174.954 174.700 0.016 0.000 1.052 732 T CA -0.654 61.457 62.100 0.017 0.000 1.009 732 T CB 1.473 70.352 68.868 0.018 0.000 1.241 732 T HN -0.115 nan 8.240 nan 0.000 0.542 733 N N -0.918 117.791 118.700 0.016 0.000 2.336 733 N HA 0.160 4.896 4.740 -0.007 0.000 0.189 733 N C 0.271 175.796 175.510 0.025 0.000 1.113 733 N CA -0.331 52.728 53.050 0.015 0.000 0.858 733 N CB 0.128 38.621 38.487 0.010 0.000 0.970 733 N HN 0.294 nan 8.380 nan 0.000 0.471 734 R N 0.358 120.877 120.500 0.032 0.000 2.640 734 R HA 0.074 4.409 4.340 -0.007 0.000 0.270 734 R C 0.613 176.952 176.300 0.064 0.000 1.024 734 R CA 0.107 56.234 56.100 0.045 0.000 1.085 734 R CB 0.639 30.965 30.300 0.045 0.000 0.963 734 R HN 0.120 nan 8.270 nan 0.000 0.426 735 S N 1.149 116.896 115.700 0.078 0.000 2.388 735 S HA -0.089 4.376 4.470 -0.007 0.000 0.223 735 S C 1.745 176.437 174.600 0.153 0.000 1.034 735 S CA 1.173 59.440 58.200 0.111 0.000 0.963 735 S CB 0.137 63.400 63.200 0.106 0.000 0.827 735 S HN 0.646 nan 8.310 nan 0.000 0.481 736 T N 3.034 117.673 114.554 0.142 0.000 2.684 736 T HA -0.069 4.276 4.350 -0.007 0.000 0.267 736 T C -0.733 174.038 174.700 0.118 0.000 1.036 736 T CA 1.473 63.675 62.100 0.170 0.000 1.148 736 T CB -1.415 67.544 68.868 0.152 0.000 0.863 736 T HN 0.312 nan 8.240 nan 0.000 0.436 737 P HA -0.080 nan 4.420 nan 0.000 0.215 737 P C 1.763 179.126 177.300 0.104 0.000 1.153 737 P CA 1.056 64.146 63.100 -0.017 0.000 0.853 737 P CB -0.058 31.602 31.700 -0.068 0.000 0.788 738 Q N -0.864 119.048 119.800 0.186 0.000 2.123 738 Q HA 0.009 4.344 4.340 -0.007 0.000 0.199 738 Q C 2.233 178.474 176.000 0.402 0.000 0.966 738 Q CA 1.613 57.614 55.803 0.331 0.000 0.845 738 Q CB -1.343 27.609 28.738 0.357 0.000 0.907 738 Q HN 0.188 nan 8.270 nan 0.000 0.439 739 A N 0.579 123.623 122.820 0.374 0.000 1.930 739 A HA -0.154 4.161 4.320 -0.007 0.000 0.217 739 A C 1.953 179.775 177.584 0.397 0.000 1.175 739 A CA 1.128 53.421 52.037 0.427 0.000 0.627 739 A CB -0.775 18.471 19.000 0.409 0.000 0.815 739 A HN 0.327 nan 8.150 nan 0.000 0.443 740 F N 1.399 121.375 119.950 0.043 0.000 2.075 740 F HA -0.165 4.355 4.527 -0.012 0.000 0.297 740 F C 2.525 178.303 175.800 -0.036 0.000 1.113 740 F CA 1.930 59.797 58.000 -0.221 0.000 1.218 740 F CB -0.560 38.033 39.000 -0.677 0.000 0.984 740 F HN 0.190 nan 8.300 nan 0.000 0.472 741 S N -0.882 114.660 115.700 -0.263 0.000 2.370 741 S HA -0.302 4.163 4.470 -0.007 0.000 0.226 741 S C 1.997 176.274 174.600 -0.539 0.000 1.033 741 S CA 1.542 59.383 58.200 -0.597 0.000 1.011 741 S CB -0.875 61.930 63.200 -0.659 0.000 0.852 741 S HN 0.692 nan 8.310 nan 0.000 0.457 742 H N -0.600 118.320 119.070 -0.250 0.000 2.319 742 H HA -0.154 4.396 4.556 -0.009 0.000 0.299 742 H C 2.116 177.457 175.328 0.023 0.000 1.092 742 H CA 1.613 57.608 56.048 -0.088 0.000 1.302 742 H CB -0.231 29.512 29.762 -0.032 0.000 1.373 742 H HN 0.409 nan 8.280 nan 0.000 0.497 743 F N 1.602 121.549 119.950 -0.004 0.000 2.087 743 F HA -0.305 4.217 4.527 -0.009 0.000 0.299 743 F C 2.856 178.554 175.800 -0.169 0.000 1.100 743 F CA 2.389 60.385 58.000 -0.007 0.000 1.226 743 F CB -0.792 38.354 39.000 0.242 0.000 0.983 743 F HN 0.308 nan 8.300 nan 0.000 0.479 744 T N -1.960 112.348 114.554 -0.409 0.000 2.777 744 T HA -0.300 4.046 4.350 -0.007 0.000 0.266 744 T C 1.918 176.200 174.700 -0.697 0.000 1.040 744 T CA 1.477 62.985 62.100 -0.986 0.000 1.141 744 T CB -1.478 66.566 68.868 -1.374 0.000 0.868 744 T HN 0.535 nan 8.240 nan 0.000 0.444 745 Y N 2.202 122.188 120.300 -0.523 0.000 2.081 745 Y HA -0.167 4.382 4.550 -0.003 0.000 0.280 745 Y C 2.584 178.368 175.900 -0.192 0.000 1.163 745 Y CA 2.215 60.130 58.100 -0.309 0.000 1.135 745 Y CB -0.437 37.913 38.460 -0.183 0.000 0.970 745 Y HN 0.424 nan 8.280 nan 0.000 0.498 746 E N -0.511 119.608 120.200 -0.134 0.000 2.028 746 E HA -0.147 4.198 4.350 -0.007 0.000 0.190 746 E C 2.061 178.518 176.600 -0.239 0.000 0.984 746 E CA 1.064 57.345 56.400 -0.197 0.000 0.800 746 E CB -0.222 29.453 29.700 -0.041 0.000 0.758 746 E HN 0.407 nan 8.360 nan 0.000 0.448 747 L N 1.418 122.461 121.223 -0.301 0.000 2.275 747 L HA -0.074 4.261 4.340 -0.007 0.000 0.215 747 L C 2.431 179.327 176.870 0.044 0.000 1.119 747 L CA 1.677 56.393 54.840 -0.207 0.000 0.790 747 L CB -1.001 40.787 42.059 -0.451 0.000 0.919 747 L HN 0.275 nan 8.230 nan 0.000 0.443 748 S N -1.606 114.100 115.700 0.010 0.000 2.603 748 S HA -0.024 4.442 4.470 -0.007 0.000 0.220 748 S C 0.856 175.425 174.600 -0.050 0.000 0.967 748 S CA -0.192 58.065 58.200 0.095 0.000 0.920 748 S CB -0.360 62.819 63.200 -0.034 0.000 0.773 748 S HN 0.476 nan 8.310 nan 0.000 0.529 749 N N 2.246 120.867 118.700 -0.131 0.000 2.735 749 N HA -0.163 4.572 4.740 -0.007 0.000 0.248 749 N C -0.449 174.928 175.510 -0.221 0.000 1.083 749 N CA 1.226 54.180 53.050 -0.160 0.000 0.703 749 N CB -1.400 37.038 38.487 -0.082 0.000 1.005 749 N HN 0.769 nan 8.380 nan 0.000 0.550 750 K N -1.973 118.207 120.400 -0.367 0.000 3.209 750 K HA -0.260 4.056 4.320 -0.007 0.000 0.289 750 K C 0.788 177.284 176.600 -0.173 0.000 1.191 750 K CA 1.229 57.273 56.287 -0.405 0.000 0.851 750 K CB -0.780 31.434 32.500 -0.476 0.000 1.242 750 K HN 0.335 nan 8.250 nan 0.000 0.480 751 Q N -0.666 119.060 119.800 -0.124 0.000 2.402 751 Q HA 0.154 4.489 4.340 -0.007 0.000 0.206 751 Q C 0.770 176.738 176.000 -0.052 0.000 0.919 751 Q CA 1.138 56.913 55.803 -0.046 0.000 0.923 751 Q CB 0.291 29.030 28.738 0.003 0.000 1.048 751 Q HN 0.717 nan 8.270 nan 0.000 0.515 752 M N -1.575 117.941 119.600 -0.139 0.000 2.333 752 M HA 0.519 4.995 4.480 -0.007 0.000 0.286 752 M C -1.511 174.547 176.300 -0.404 0.000 1.113 752 M CA -0.506 54.651 55.300 -0.237 0.000 0.959 752 M CB 2.240 34.696 32.600 -0.240 0.000 1.776 752 M HN -0.108 nan 8.290 nan 0.000 0.492 753 I N 3.066 123.415 120.570 -0.368 0.000 2.474 753 I HA 0.722 4.888 4.170 -0.007 0.000 0.294 753 I C -1.371 174.413 176.117 -0.555 0.000 1.005 753 I CA -1.142 59.877 61.300 -0.467 0.000 1.113 753 I CB 2.045 39.870 38.000 -0.291 0.000 1.289 753 I HN 0.706 nan 8.210 nan 0.000 0.436 754 V N 8.012 127.534 119.914 -0.653 0.000 2.347 754 V HA 0.423 4.539 4.120 -0.007 0.000 0.280 754 V C 0.210 176.067 176.094 -0.395 0.000 1.021 754 V CA -0.279 61.726 62.300 -0.492 0.000 0.847 754 V CB 1.060 32.656 31.823 -0.380 0.000 0.990 754 V HN 0.609 nan 8.190 nan 0.000 0.444 755 V N 0.924 120.646 119.914 -0.321 0.000 3.271 755 V HA 0.730 4.846 4.120 -0.007 0.000 0.305 755 V C 0.122 176.152 176.094 -0.107 0.000 1.303 755 V CA -0.927 61.247 62.300 -0.209 0.000 1.038 755 V CB 1.423 33.137 31.823 -0.182 0.000 1.197 755 V HN 0.599 nan 8.190 nan 0.000 0.478 756 D N 0.590 120.964 120.400 -0.043 0.000 2.699 756 D HA -0.120 4.515 4.640 -0.007 0.000 0.239 756 D C -0.235 176.056 176.300 -0.015 0.000 1.136 756 D CA 0.672 54.669 54.000 -0.004 0.000 0.668 756 D CB -0.860 39.944 40.800 0.006 0.000 1.060 756 D HN 0.538 nan 8.370 nan 0.000 0.429 757 I N 1.198 121.719 120.570 -0.082 0.000 2.379 757 I HA 0.132 4.297 4.170 -0.007 0.000 0.290 757 I C 1.007 176.946 176.117 -0.297 0.000 1.063 757 I CA 0.483 61.621 61.300 -0.270 0.000 1.351 757 I CB 0.417 38.174 38.000 -0.405 0.000 1.410 757 I HN 0.182 nan 8.210 nan 0.000 0.505 758 Q N 4.835 124.470 119.800 -0.274 0.000 2.647 758 Q HA 0.763 5.098 4.340 -0.007 0.000 0.283 758 Q C -1.203 174.635 176.000 -0.270 0.000 0.943 758 Q CA -1.168 54.499 55.803 -0.228 0.000 0.813 758 Q CB 2.084 30.759 28.738 -0.105 0.000 1.477 758 Q HN 0.639 nan 8.270 nan 0.000 0.393 759 G N 0.253 108.618 108.800 -0.725 0.000 2.690 759 G HA2 0.612 4.568 3.960 -0.007 0.000 0.293 759 G HA3 0.612 4.568 3.960 -0.007 0.000 0.293 759 G C -1.574 172.973 174.900 -0.588 0.000 1.399 759 G CA -0.690 44.048 45.100 -0.605 0.000 0.890 759 G HN 0.402 nan 8.290 nan 0.000 0.485 760 V N 2.122 121.870 119.914 -0.276 0.000 2.540 760 V HA 0.481 4.597 4.120 -0.007 0.000 0.302 760 V C 0.305 176.297 176.094 -0.170 0.000 1.035 760 V CA -0.319 61.885 62.300 -0.160 0.000 0.873 760 V CB 1.220 33.020 31.823 -0.039 0.000 0.992 760 V HN 1.018 nan 8.190 nan 0.000 0.428 761 D N 2.828 123.154 120.400 -0.123 0.000 3.771 761 D HA -0.225 4.410 4.640 -0.007 0.000 0.145 761 D C 0.310 176.454 176.300 -0.260 0.000 0.892 761 D CA 1.821 55.740 54.000 -0.135 0.000 1.080 761 D CB -0.286 40.438 40.800 -0.127 0.000 0.498 761 D HN 0.768 nan 8.370 nan 0.000 0.499 762 D N 0.817 120.965 120.400 -0.421 0.000 2.643 762 D HA 0.274 4.910 4.640 -0.007 0.000 0.244 762 D C -0.142 175.489 176.300 -1.114 0.000 1.257 762 D CA 0.041 53.504 54.000 -0.894 0.000 0.831 762 D CB 0.110 40.615 40.800 -0.491 0.000 1.043 762 D HN 0.112 nan 8.370 nan 0.000 0.488 763 L N 1.589 122.314 121.223 -0.830 0.000 2.276 763 L HA 0.278 4.614 4.340 -0.007 0.000 0.286 763 L C -0.827 175.697 176.870 -0.576 0.000 1.024 763 L CA -0.689 53.784 54.840 -0.613 0.000 0.826 763 L CB 0.510 42.402 42.059 -0.279 0.000 1.211 763 L HN -0.100 nan 8.230 nan 0.000 0.422 764 Y N 1.526 121.586 120.300 -0.401 0.000 2.457 764 Y HA 0.689 5.233 4.550 -0.010 0.000 0.333 764 Y C 0.557 176.419 175.900 -0.065 0.000 1.119 764 Y CA -0.968 56.901 58.100 -0.385 0.000 1.143 764 Y CB 2.142 40.106 38.460 -0.826 0.000 1.230 764 Y HN 0.368 nan 8.280 nan 0.000 0.469 765 T N -0.028 114.685 114.554 0.265 0.000 2.816 765 T HA 0.353 4.699 4.350 -0.007 0.000 0.299 765 T C -1.131 173.753 174.700 0.307 0.000 1.230 765 T CA -0.480 61.813 62.100 0.322 0.000 1.007 765 T CB 1.004 70.047 68.868 0.291 0.000 1.289 765 T HN 0.694 nan 8.240 nan 0.000 0.508 766 D N 1.294 121.841 120.400 0.245 0.000 2.689 766 D HA -0.096 4.539 4.640 -0.007 0.000 0.237 766 D C -2.295 174.092 176.300 0.145 0.000 1.148 766 D CA 0.501 54.607 54.000 0.176 0.000 0.656 766 D CB -0.188 40.724 40.800 0.187 0.000 1.050 766 D HN 0.324 nan 8.370 nan 0.000 0.426 767 P HA 0.280 nan 4.420 nan 0.000 0.279 767 P C -0.578 176.702 177.300 -0.034 0.000 1.282 767 P CA -0.245 62.890 63.100 0.058 0.000 0.788 767 P CB 0.768 32.465 31.700 -0.005 0.000 1.139 768 Q N -0.241 119.491 119.800 -0.114 0.000 2.331 768 Q HA 0.579 4.915 4.340 -0.007 0.000 0.272 768 Q C -1.519 174.268 176.000 -0.356 0.000 1.062 768 Q CA -0.487 55.204 55.803 -0.187 0.000 0.806 768 Q CB 1.131 29.766 28.738 -0.172 0.000 1.312 768 Q HN 0.314 nan 8.270 nan 0.000 0.431 769 I N 3.946 124.279 120.570 -0.394 0.000 2.404 769 I HA 0.382 4.548 4.170 -0.007 0.000 0.293 769 I C -0.453 175.388 176.117 -0.460 0.000 0.992 769 I CA -0.924 60.044 61.300 -0.553 0.000 1.149 769 I CB 1.199 38.662 38.000 -0.894 0.000 1.315 769 I HN 0.590 nan 8.210 nan 0.000 0.446 770 H N 3.780 122.719 119.070 -0.218 0.000 2.458 770 H HA 0.485 5.036 4.556 -0.009 0.000 0.330 770 H C -0.237 175.018 175.328 -0.122 0.000 1.111 770 H CA -0.565 55.416 56.048 -0.110 0.000 1.245 770 H CB 1.798 31.525 29.762 -0.058 0.000 1.456 770 H HN 0.552 nan 8.280 nan 0.000 0.488 771 T N -0.563 114.055 114.554 0.107 0.000 2.907 771 T HA 0.241 4.587 4.350 -0.007 0.000 0.292 771 T C -2.140 172.608 174.700 0.081 0.000 1.043 771 T CA -2.258 59.888 62.100 0.077 0.000 1.003 771 T CB 2.422 71.377 68.868 0.145 0.000 1.084 771 T HN 0.080 nan 8.240 nan 0.000 0.483 772 P HA -0.155 nan 4.420 nan 0.000 0.216 772 P C 1.025 178.351 177.300 0.044 0.000 1.154 772 P CA 1.488 64.612 63.100 0.041 0.000 0.865 772 P CB -0.008 31.709 31.700 0.029 0.000 0.789 773 D N -2.362 118.070 120.400 0.054 0.000 2.340 773 D HA 0.083 4.719 4.640 -0.007 0.000 0.220 773 D C 1.431 177.763 176.300 0.054 0.000 1.039 773 D CA 0.610 54.638 54.000 0.047 0.000 0.866 773 D CB -1.016 39.810 40.800 0.043 0.000 0.913 773 D HN 0.229 nan 8.370 nan 0.000 0.523 774 G N 0.214 109.060 108.800 0.077 0.000 2.189 774 G HA2 -0.363 3.593 3.960 -0.007 0.000 0.267 774 G HA3 -0.363 3.593 3.960 -0.007 0.000 0.267 774 G C 0.254 175.208 174.900 0.090 0.000 0.975 774 G CA 0.538 45.689 45.100 0.086 0.000 0.644 774 G HN 0.503 nan 8.290 nan 0.000 0.537 775 K N 0.458 120.909 120.400 0.084 0.000 2.174 775 K HA 0.551 4.867 4.320 -0.007 0.000 0.275 775 K C 1.099 177.717 176.600 0.030 0.000 1.015 775 K CA 0.542 56.855 56.287 0.043 0.000 0.933 775 K CB 1.082 33.593 32.500 0.019 0.000 1.025 775 K HN 1.331 nan 8.250 nan 0.000 0.463 776 G N 1.639 110.402 108.800 -0.061 0.000 2.698 776 G HA2 -0.296 3.659 3.960 -0.007 0.000 0.233 776 G HA3 -0.296 3.659 3.960 -0.007 0.000 0.233 776 G C -0.180 174.670 174.900 -0.084 0.000 1.352 776 G CA -0.252 44.718 45.100 -0.217 0.000 0.879 776 G HN 0.670 nan 8.290 nan 0.000 0.567 777 F N -0.784 119.150 119.950 -0.027 0.000 3.100 777 F HA 0.037 4.561 4.527 -0.005 0.000 0.284 777 F C 2.094 177.874 175.800 -0.033 0.000 0.875 777 F CA 2.298 60.279 58.000 -0.031 0.000 1.039 777 F CB -1.565 37.417 39.000 -0.031 0.000 1.111 777 F HN 2.541 nan 8.300 nan 0.000 0.575 778 G N -0.666 108.161 108.800 0.045 0.000 2.782 778 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.228 778 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.228 778 G C 0.560 175.472 174.900 0.020 0.000 1.372 778 G CA -0.443 44.664 45.100 0.011 0.000 0.862 778 G HN 0.486 nan 8.290 nan 0.000 0.547 779 L N 0.947 122.167 121.223 -0.005 0.000 2.376 779 L HA 0.166 4.502 4.340 -0.007 0.000 0.219 779 L C 2.927 179.813 176.870 0.027 0.000 1.133 779 L CA 1.415 56.252 54.840 -0.005 0.000 0.816 779 L CB -0.481 41.557 42.059 -0.035 0.000 0.933 779 L HN 0.791 nan 8.230 nan 0.000 0.449 780 G N -0.672 108.156 108.800 0.046 0.000 2.744 780 G HA2 -0.175 3.780 3.960 -0.007 0.000 0.211 780 G HA3 -0.175 3.780 3.960 -0.007 0.000 0.211 780 G C 0.650 175.629 174.900 0.131 0.000 1.143 780 G CA -0.194 44.948 45.100 0.069 0.000 0.788 780 G HN 0.246 nan 8.290 nan 0.000 0.534 781 N N 1.055 119.841 118.700 0.143 0.000 2.399 781 N HA 0.143 4.879 4.740 -0.007 0.000 0.259 781 N C 0.752 176.405 175.510 0.238 0.000 1.160 781 N CA -0.104 53.090 53.050 0.239 0.000 0.946 781 N CB 0.454 39.066 38.487 0.208 0.000 1.156 781 N HN 0.082 nan 8.380 nan 0.000 0.489 782 L N 2.794 124.217 121.223 0.332 0.000 2.741 782 L HA 0.307 4.642 4.340 -0.007 0.000 0.237 782 L C 1.537 178.351 176.870 -0.092 0.000 1.178 782 L CA -0.166 54.679 54.840 0.009 0.000 0.973 782 L CB -0.772 41.246 42.059 -0.069 0.000 1.255 782 L HN 0.742 nan 8.230 nan 0.000 0.498 783 G N 1.234 110.036 108.800 0.003 0.000 2.566 783 G HA2 -0.383 3.573 3.960 -0.007 0.000 0.280 783 G HA3 -0.383 3.573 3.960 -0.007 0.000 0.280 783 G C 0.746 175.621 174.900 -0.042 0.000 1.225 783 G CA 0.506 45.612 45.100 0.009 0.000 0.966 783 G HN 0.326 nan 8.290 nan 0.000 0.560 784 K N 0.479 120.872 120.400 -0.011 0.000 2.097 784 K HA 0.094 4.410 4.320 -0.007 0.000 0.206 784 K C 3.102 179.687 176.600 -0.026 0.000 1.049 784 K CA 1.773 58.057 56.287 -0.004 0.000 0.933 784 K CB -0.376 32.131 32.500 0.011 0.000 0.717 784 K HN 0.694 nan 8.250 nan 0.000 0.442 785 A N 1.455 124.260 122.820 -0.025 0.000 1.883 785 A HA -0.137 4.179 4.320 -0.007 0.000 0.217 785 A C 2.470 180.027 177.584 -0.044 0.000 1.186 785 A CA 2.066 54.108 52.037 0.009 0.000 0.624 785 A CB -1.363 17.687 19.000 0.083 0.000 0.822 785 A HN 0.435 nan 8.150 nan 0.000 0.444 786 G N -0.077 108.591 108.800 -0.220 0.000 2.418 786 G HA2 -0.196 3.759 3.960 -0.007 0.000 0.217 786 G HA3 -0.196 3.759 3.960 -0.007 0.000 0.217 786 G C 1.537 176.275 174.900 -0.271 0.000 1.158 786 G CA 1.126 45.886 45.100 -0.567 0.000 0.771 786 G HN 0.489 nan 8.290 nan 0.000 0.545 787 I N 0.955 121.436 120.570 -0.147 0.000 2.163 787 I HA -0.212 3.954 4.170 -0.007 0.000 0.243 787 I C 2.620 178.742 176.117 0.008 0.000 1.085 787 I CA 1.065 62.387 61.300 0.037 0.000 1.347 787 I CB -0.321 37.739 38.000 0.100 0.000 1.044 787 I HN 0.065 nan 8.210 nan 0.000 0.408 788 N N 0.979 119.658 118.700 -0.034 0.000 2.069 788 N HA -0.232 4.504 4.740 -0.007 0.000 0.191 788 N C 1.824 177.254 175.510 -0.134 0.000 1.031 788 N CA 1.392 54.402 53.050 -0.067 0.000 0.852 788 N CB -0.337 38.115 38.487 -0.058 0.000 1.018 788 N HN 0.177 nan 8.380 nan 0.000 0.423 789 K N 0.109 120.394 120.400 -0.193 0.000 2.148 789 K HA 0.010 4.326 4.320 -0.007 0.000 0.204 789 K C 1.814 178.282 176.600 -0.220 0.000 1.050 789 K CA 0.543 56.639 56.287 -0.317 0.000 0.942 789 K CB -0.476 31.605 32.500 -0.699 0.000 0.724 789 K HN 0.161 nan 8.250 nan 0.000 0.446 790 F N 0.498 120.312 119.950 -0.226 0.000 2.113 790 F HA -0.067 4.456 4.527 -0.005 0.000 0.297 790 F C 1.628 177.277 175.800 -0.252 0.000 1.103 790 F CA 1.321 59.199 58.000 -0.203 0.000 1.248 790 F CB -0.239 38.649 39.000 -0.187 0.000 0.999 790 F HN -0.055 nan 8.300 nan 0.000 0.475 791 I N 0.534 120.916 120.570 -0.314 0.000 2.087 791 I HA -0.433 3.733 4.170 -0.007 0.000 0.240 791 I C 2.616 178.503 176.117 -0.382 0.000 1.054 791 I CA 2.409 63.451 61.300 -0.430 0.000 1.311 791 I CB -0.827 36.997 38.000 -0.293 0.000 1.024 791 I HN 0.419 nan 8.210 nan 0.000 0.402 792 T N -3.230 111.152 114.554 -0.287 0.000 2.985 792 T HA -0.093 4.252 4.350 -0.007 0.000 0.266 792 T C 1.685 176.243 174.700 -0.238 0.000 1.076 792 T CA 1.256 63.223 62.100 -0.221 0.000 1.135 792 T CB -0.697 68.071 68.868 -0.167 0.000 0.890 792 T HN 0.494 nan 8.240 nan 0.000 0.480 793 T N -1.397 112.981 114.554 -0.294 0.000 3.081 793 T HA 0.123 4.468 4.350 -0.007 0.000 0.250 793 T C 0.616 175.121 174.700 -0.324 0.000 1.100 793 T CA -0.223 61.718 62.100 -0.266 0.000 1.038 793 T CB -0.734 67.998 68.868 -0.227 0.000 0.962 793 T HN 0.613 nan 8.240 nan 0.000 0.516 794 H N 1.898 120.618 119.070 -0.584 0.000 2.722 794 H HA 0.480 5.036 4.556 -0.000 0.000 0.328 794 H C -0.492 174.619 175.328 -0.362 0.000 1.067 794 H CA 0.027 55.693 56.048 -0.637 0.000 1.447 794 H CB 0.495 29.609 29.762 -1.080 0.000 1.469 794 H HN 0.177 nan 8.280 nan 0.000 0.544 795 K N 5.304 125.158 120.400 -0.911 0.000 2.413 795 K HA 0.273 4.589 4.320 -0.007 0.000 0.257 795 K C -0.650 175.524 176.600 -0.710 0.000 0.946 795 K CA -0.900 55.020 56.287 -0.611 0.000 0.823 795 K CB 1.176 33.486 32.500 -0.315 0.000 1.109 795 K HN 0.738 nan 8.250 nan 0.000 0.427 796 C N 2.104 121.164 119.300 -0.400 0.000 2.652 796 C HA 0.419 4.875 4.460 -0.007 0.000 0.412 796 C C 0.292 175.280 174.990 -0.003 0.000 1.294 796 C CA -0.467 58.515 59.018 -0.059 0.000 2.127 796 C CB -0.756 27.121 27.740 0.228 0.000 2.691 796 C HN 1.005 nan 8.230 nan 0.000 0.615 797 N N 2.062 120.817 118.700 0.091 0.000 3.201 797 N HA 0.647 5.383 4.740 -0.007 0.000 0.344 797 N C 0.593 176.158 175.510 0.091 0.000 1.465 797 N CA -0.277 52.815 53.050 0.069 0.000 0.731 797 N CB 0.669 39.201 38.487 0.075 0.000 1.677 797 N HN 0.750 nan 8.380 nan 0.000 0.631 798 A N -0.279 122.585 122.820 0.074 0.000 1.933 798 A HA -0.037 4.279 4.320 -0.007 0.000 0.218 798 A C 1.870 179.503 177.584 0.083 0.000 1.175 798 A CA 1.725 53.802 52.037 0.067 0.000 0.628 798 A CB -1.210 17.821 19.000 0.051 0.000 0.814 798 A HN 0.403 nan 8.150 nan 0.000 0.444 799 V N -0.890 119.092 119.914 0.113 0.000 2.358 799 V HA -0.308 3.807 4.120 -0.007 0.000 0.246 799 V C 2.610 178.792 176.094 0.147 0.000 1.047 799 V CA 1.839 64.219 62.300 0.133 0.000 1.035 799 V CB -1.360 30.582 31.823 0.198 0.000 0.658 799 V HN 0.694 nan 8.190 nan 0.000 0.452 800 C N 0.521 119.933 119.300 0.188 0.000 2.401 800 C HA -0.199 4.257 4.460 -0.007 0.000 0.276 800 C C 3.132 178.185 174.990 0.106 0.000 1.233 800 C CA 1.178 60.302 59.018 0.177 0.000 1.753 800 C CB -1.368 26.538 27.740 0.276 0.000 2.029 800 C HN 0.648 nan 8.230 nan 0.000 0.478 801 A N -0.266 122.612 122.820 0.096 0.000 1.873 801 A HA -0.065 4.251 4.320 -0.007 0.000 0.215 801 A C 1.929 179.542 177.584 0.049 0.000 1.186 801 A CA 1.332 53.409 52.037 0.067 0.000 0.616 801 A CB -0.644 18.390 19.000 0.058 0.000 0.823 801 A HN 0.422 nan 8.150 nan 0.000 0.442 802 L N -0.384 120.864 121.223 0.043 0.000 2.129 802 L HA -0.121 4.214 4.340 -0.007 0.000 0.212 802 L C 2.069 178.947 176.870 0.014 0.000 1.087 802 L CA 1.443 56.295 54.840 0.021 0.000 0.757 802 L CB -0.695 41.369 42.059 0.009 0.000 0.896 802 L HN 0.385 nan 8.230 nan 0.000 0.434 803 L N -1.315 119.926 121.223 0.031 0.000 2.592 803 L HA 0.032 4.368 4.340 -0.007 0.000 0.227 803 L C 0.553 177.467 176.870 0.073 0.000 1.127 803 L CA 0.108 54.980 54.840 0.052 0.000 0.884 803 L CB -0.246 41.871 42.059 0.097 0.000 1.065 803 L HN 0.245 nan 8.230 nan 0.000 0.457 804 D N 0.499 120.929 120.400 0.050 0.000 2.870 804 D HA -0.189 4.446 4.640 -0.007 0.000 0.228 804 D C -0.120 176.199 176.300 0.033 0.000 1.147 804 D CA 0.552 54.578 54.000 0.042 0.000 0.757 804 D CB -0.954 39.869 40.800 0.039 0.000 1.091 804 D HN 0.173 nan 8.370 nan 0.000 0.429 805 L N 0.148 121.376 121.223 0.010 0.000 2.395 805 L HA 0.328 4.664 4.340 -0.007 0.000 0.269 805 L C 0.901 177.794 176.870 0.038 0.000 1.133 805 L CA -0.793 54.011 54.840 -0.060 0.000 0.812 805 L CB 0.467 42.306 42.059 -0.368 0.000 1.125 805 L HN -0.031 nan 8.230 nan 0.000 0.452 806 D N 1.063 121.525 120.400 0.103 0.000 2.487 806 D HA -0.001 4.634 4.640 -0.007 0.000 0.243 806 D C 0.744 177.199 176.300 0.259 0.000 1.154 806 D CA 0.102 54.205 54.000 0.172 0.000 0.876 806 D CB 1.188 42.101 40.800 0.189 0.000 1.161 806 D HN 0.188 nan 8.370 nan 0.000 0.478 807 V N 3.297 123.316 119.914 0.175 0.000 3.564 807 V HA -0.097 4.019 4.120 -0.007 0.000 0.283 807 V C 0.798 176.965 176.094 0.121 0.000 1.227 807 V CA 0.781 63.175 62.300 0.156 0.000 1.217 807 V CB -1.079 30.799 31.823 0.091 0.000 0.994 807 V HN 0.317 nan 8.190 nan 0.000 0.446 808 K N 1.883 122.374 120.400 0.152 0.000 2.540 808 K HA 0.477 4.793 4.320 -0.007 0.000 0.218 808 K C -0.908 175.781 176.600 0.148 0.000 1.017 808 K CA -0.171 56.184 56.287 0.114 0.000 1.029 808 K CB 1.751 34.311 32.500 0.100 0.000 1.348 808 K HN 0.287 nan 8.250 nan 0.000 0.508 809 L N 1.067 122.321 121.223 0.052 0.000 2.276 809 L HA 0.330 4.666 4.340 -0.007 0.000 0.286 809 L C 1.261 178.127 176.870 -0.007 0.000 1.024 809 L CA -0.399 54.437 54.840 -0.008 0.000 0.826 809 L CB 1.520 43.533 42.059 -0.077 0.000 1.211 809 L HN 0.658 nan 8.230 nan 0.000 0.422 810 G N 1.643 110.463 108.800 0.034 0.000 3.042 810 G HA2 0.413 4.369 3.960 -0.007 0.000 0.212 810 G HA3 0.413 4.369 3.960 -0.007 0.000 0.212 810 G C 0.741 175.590 174.900 -0.085 0.000 1.166 810 G CA 0.458 45.570 45.100 0.020 0.000 0.767 810 G HN 0.887 nan 8.290 nan 0.000 0.546 811 G N 0.000 108.748 108.800 -0.087 0.000 5.446 811 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 811 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 811 G CA 0.000 45.038 45.100 -0.104 0.000 0.502 811 G HN 0.000 nan 8.290 nan 0.000 0.925