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 1o7d_1_D DATA FIRST_RESID 603 DATA SEQUENCE RDLVIQNEYL RARFDPNTGL LMELENLXXX LLLPVRQAFY WYNASTGNNL DATA SEQUENCE SSQASGAYIF RPNQNKPLFV SHWAQTHLVK ASLVQEVHQN FSAWCSQVVR DATA SEQUENCE LYPRQRHLEL EWTVGPIPVG DGWGKEVISR FDTALATRGL FYTDSNGREI DATA SEQUENCE LERRRNYRPT WKLNQTEPVA GNYYPVNSRI YITDGNMQLT VLTDRSQGGS DATA SEQUENCE SLRDGSLELM VHRRLLKDDA RGVGEPLNKE GSGLWVRGRH LVLLDKKETA DATA SEQUENCE AARHRLQAEM EVLAPQVVLA QGG 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 603 R HA 0.000 nan 4.340 nan 0.000 0.208 603 R C 0.000 176.323 176.300 0.038 0.000 0.893 603 R CA 0.000 56.117 56.100 0.028 0.000 0.921 603 R CB 0.000 30.314 30.300 0.023 0.000 0.687 604 D N 1.236 121.666 120.400 0.050 0.000 2.277 604 D HA 0.437 5.077 4.640 -0.000 0.000 0.250 604 D C 0.131 176.484 176.300 0.088 0.000 1.032 604 D CA -0.874 53.170 54.000 0.072 0.000 0.947 604 D CB 1.799 42.649 40.800 0.083 0.000 1.159 604 D HN 0.416 nan 8.370 nan 0.000 0.460 605 L N 1.556 122.850 121.223 0.117 0.000 2.477 605 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 605 L C -0.903 176.096 176.870 0.215 0.000 1.157 605 L CA 0.335 55.245 54.840 0.116 0.000 0.889 605 L CB 0.156 42.259 42.059 0.073 0.000 1.158 605 L HN 0.089 nan 8.230 nan 0.000 0.473 606 V N 6.336 126.341 119.914 0.152 0.000 2.925 606 V HA 0.589 4.709 4.120 -0.000 0.000 0.311 606 V C -0.366 175.810 176.094 0.137 0.000 1.104 606 V CA -0.683 61.727 62.300 0.182 0.000 0.954 606 V CB 2.088 33.981 31.823 0.116 0.000 1.022 606 V HN 0.722 nan 8.190 nan 0.000 0.427 607 I N 1.595 122.264 120.570 0.165 0.000 2.656 607 I HA 0.891 5.061 4.170 -0.000 0.000 0.292 607 I C -0.845 175.327 176.117 0.092 0.000 1.144 607 I CA -0.460 60.907 61.300 0.111 0.000 1.038 607 I CB 2.162 40.237 38.000 0.125 0.000 1.244 607 I HN 0.875 nan 8.210 nan 0.000 0.420 608 Q N 3.568 123.403 119.800 0.058 0.000 2.707 608 Q HA 0.692 5.032 4.340 -0.000 0.000 0.307 608 Q C -1.847 174.178 176.000 0.041 0.000 0.934 608 Q CA -0.928 54.905 55.803 0.051 0.000 0.753 608 Q CB 2.448 31.210 28.738 0.041 0.000 1.478 608 Q HN 0.887 nan 8.270 nan 0.000 0.458 609 N N -1.218 117.509 118.700 0.045 0.000 3.378 609 N HA 0.111 4.851 4.740 -0.000 0.000 0.294 609 N C -0.286 175.240 175.510 0.027 0.000 1.544 609 N CA -0.258 52.822 53.050 0.050 0.000 0.872 609 N CB 0.232 38.769 38.487 0.084 0.000 1.670 609 N HN 0.594 nan 8.380 nan 0.000 0.551 610 E N -0.392 119.808 120.200 0.000 0.000 2.086 610 E HA -0.149 4.201 4.350 -0.000 0.000 0.200 610 E C 0.795 177.207 176.600 -0.313 0.000 1.012 610 E CA 2.383 58.657 56.400 -0.210 0.000 0.812 610 E CB -0.548 28.904 29.700 -0.414 0.000 0.743 610 E HN 0.620 nan 8.360 nan 0.000 0.453 611 Y N -0.881 119.420 120.300 0.001 0.000 2.503 611 Y HA 0.316 4.866 4.550 -0.000 0.000 0.277 611 Y C 0.698 176.600 175.900 0.004 0.000 1.102 611 Y CA 0.035 58.135 58.100 0.000 0.000 1.261 611 Y CB 0.449 38.907 38.460 -0.004 0.000 1.096 611 Y HN -0.131 nan 8.280 nan 0.000 0.546 612 L N -0.020 121.294 121.223 0.153 0.000 2.350 612 L HA 0.616 4.956 4.340 -0.000 0.000 0.260 612 L C -0.586 176.324 176.870 0.066 0.000 1.015 612 L CA -1.156 53.741 54.840 0.095 0.000 0.821 612 L CB 2.833 44.946 42.059 0.090 0.000 1.370 612 L HN -0.176 nan 8.230 nan 0.000 0.416 613 R N 1.370 121.902 120.500 0.054 0.000 2.510 613 R HA 0.748 5.087 4.340 -0.000 0.000 0.294 613 R C -1.589 174.738 176.300 0.044 0.000 1.056 613 R CA -0.342 55.789 56.100 0.051 0.000 0.918 613 R CB 1.948 32.272 30.300 0.040 0.000 1.187 613 R HN 0.808 nan 8.270 nan 0.000 0.437 614 A N 4.802 127.659 122.820 0.060 0.000 2.317 614 A HA 0.654 4.974 4.320 -0.000 0.000 0.327 614 A C -0.561 177.039 177.584 0.027 0.000 1.178 614 A CA -0.748 51.295 52.037 0.011 0.000 0.817 614 A CB 0.947 19.956 19.000 0.015 0.000 1.189 614 A HN 0.794 nan 8.150 nan 0.000 0.489 615 R N 0.580 121.020 120.500 -0.100 0.000 2.778 615 R HA 0.660 5.000 4.340 -0.000 0.000 0.277 615 R C -1.703 174.457 176.300 -0.234 0.000 0.977 615 R CA -0.384 55.708 56.100 -0.014 0.000 0.950 615 R CB 1.619 31.924 30.300 0.008 0.000 1.165 615 R HN 0.606 nan 8.270 nan 0.000 0.474 616 F N -0.025 119.952 119.950 0.044 0.000 2.532 616 F HA 0.175 4.702 4.527 -0.000 0.000 0.321 616 F C 0.423 176.251 175.800 0.046 0.000 1.089 616 F CA -0.891 57.137 58.000 0.046 0.000 0.926 616 F CB 1.472 40.497 39.000 0.042 0.000 1.168 616 F HN 0.301 nan 8.300 nan 0.000 0.459 617 D N 4.341 124.851 120.400 0.184 0.000 2.358 617 D HA 0.118 4.758 4.640 -0.000 0.000 0.258 617 D C -1.697 174.687 176.300 0.140 0.000 1.223 617 D CA -1.620 52.457 54.000 0.129 0.000 0.886 617 D CB 1.554 42.415 40.800 0.102 0.000 1.120 617 D HN 0.189 nan 8.370 nan 0.000 0.482 618 P HA -0.170 nan 4.420 nan 0.000 0.216 618 P C 0.609 177.947 177.300 0.063 0.000 1.154 618 P CA 1.155 64.303 63.100 0.081 0.000 0.865 618 P CB 0.272 32.003 31.700 0.053 0.000 0.789 619 N N -2.004 116.725 118.700 0.049 0.000 2.463 619 N HA -0.035 4.705 4.740 -0.000 0.000 0.181 619 N C 1.359 176.897 175.510 0.047 0.000 1.078 619 N CA 1.589 54.646 53.050 0.013 0.000 0.902 619 N CB -0.787 37.695 38.487 -0.008 0.000 0.970 619 N HN 0.344 nan 8.380 nan 0.000 0.451 620 T N -5.384 109.248 114.554 0.131 0.000 2.980 620 T HA 0.352 4.702 4.350 -0.000 0.000 0.252 620 T C 1.379 176.246 174.700 0.279 0.000 0.962 620 T CA 0.632 62.870 62.100 0.229 0.000 0.932 620 T CB 0.469 69.443 68.868 0.177 0.000 1.188 620 T HN 0.173 nan 8.240 nan 0.000 0.500 621 G N 1.691 110.622 108.800 0.219 0.000 2.157 621 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.248 621 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.248 621 G C -0.121 174.911 174.900 0.221 0.000 0.979 621 G CA 0.245 45.449 45.100 0.174 0.000 0.650 621 G HN 0.675 nan 8.290 nan 0.000 0.529 622 L N 0.244 121.604 121.223 0.228 0.000 2.360 622 L HA 0.625 4.965 4.340 -0.000 0.000 0.271 622 L C 1.158 178.110 176.870 0.137 0.000 1.057 622 L CA -1.157 53.809 54.840 0.211 0.000 0.803 622 L CB 1.533 43.688 42.059 0.160 0.000 1.207 622 L HN 0.180 nan 8.230 nan 0.000 0.445 623 L N 2.444 123.638 121.223 -0.048 0.000 2.559 623 L HA -0.050 4.290 4.340 -0.000 0.000 0.274 623 L C 0.871 177.620 176.870 -0.202 0.000 1.205 623 L CA 0.663 55.238 54.840 -0.442 0.000 0.907 623 L CB 0.444 42.306 42.059 -0.328 0.000 1.153 623 L HN 0.790 nan 8.230 nan 0.000 0.490 624 M N 3.089 122.555 119.600 -0.223 0.000 2.740 624 M HA 0.265 4.745 4.480 -0.000 0.000 0.253 624 M C -0.011 176.252 176.300 -0.061 0.000 1.341 624 M CA 0.335 55.590 55.300 -0.076 0.000 1.176 624 M CB 0.585 33.173 32.600 -0.020 0.000 1.310 624 M HN 0.684 nan 8.290 nan 0.000 0.531 625 E N 0.946 121.086 120.200 -0.100 0.000 2.321 625 E HA 0.430 4.780 4.350 -0.000 0.000 0.278 625 E C -2.140 174.425 176.600 -0.058 0.000 0.902 625 E CA -0.671 55.700 56.400 -0.049 0.000 0.758 625 E CB 2.297 31.987 29.700 -0.017 0.000 1.213 625 E HN 0.228 nan 8.360 nan 0.000 0.426 626 L N 3.267 124.478 121.223 -0.020 0.000 2.362 626 L HA 0.630 4.970 4.340 -0.000 0.000 0.271 626 L C -1.303 175.575 176.870 0.013 0.000 1.002 626 L CA -0.238 54.600 54.840 -0.003 0.000 0.818 626 L CB 1.708 43.775 42.059 0.013 0.000 1.298 626 L HN 0.734 nan 8.230 nan 0.000 0.420 627 E N 2.877 123.090 120.200 0.023 0.000 2.372 627 E HA 0.338 4.688 4.350 -0.000 0.000 0.279 627 E C -1.653 174.969 176.600 0.036 0.000 0.946 627 E CA -0.643 55.773 56.400 0.026 0.000 0.769 627 E CB 1.504 31.217 29.700 0.021 0.000 1.230 627 E HN 0.769 nan 8.360 nan 0.000 0.442 628 N N 3.680 122.402 118.700 0.035 0.000 2.414 628 N HA 0.259 4.999 4.740 -0.000 0.000 0.256 628 N C -0.161 175.368 175.510 0.030 0.000 1.029 628 N CA -0.355 52.722 53.050 0.045 0.000 0.948 628 N CB 1.038 39.552 38.487 0.045 0.000 1.102 628 N HN 0.260 nan 8.380 nan 0.000 0.496 634 L N 4.948 126.179 121.223 0.014 0.000 2.309 634 L HA 0.863 5.203 4.340 -0.000 0.000 0.282 634 L C -1.483 175.396 176.870 0.015 0.000 1.036 634 L CA -0.306 54.542 54.840 0.015 0.000 0.806 634 L CB 1.591 43.658 42.059 0.013 0.000 1.220 634 L HN 0.628 nan 8.230 nan 0.000 0.429 635 L N 7.049 128.281 121.223 0.016 0.000 2.504 635 L HA 0.607 4.947 4.340 -0.000 0.000 0.265 635 L C -2.524 174.358 176.870 0.019 0.000 0.975 635 L CA -1.352 53.499 54.840 0.018 0.000 0.864 635 L CB 1.976 44.047 42.059 0.020 0.000 1.212 635 L HN 0.443 nan 8.230 nan 0.000 0.416 636 P HA 0.185 nan 4.420 nan 0.000 0.268 636 P C -1.211 176.108 177.300 0.033 0.000 1.282 636 P CA 0.321 63.434 63.100 0.021 0.000 0.880 636 P CB 0.492 32.205 31.700 0.022 0.000 0.971 637 V N 4.926 124.862 119.914 0.036 0.000 2.656 637 V HA 0.487 4.607 4.120 -0.000 0.000 0.307 637 V C 0.212 176.340 176.094 0.057 0.000 1.051 637 V CA -0.736 61.605 62.300 0.069 0.000 0.893 637 V CB 2.519 34.406 31.823 0.107 0.000 0.999 637 V HN 0.332 nan 8.190 nan 0.000 0.426 638 R N 3.097 123.639 120.500 0.069 0.000 2.637 638 R HA 0.574 4.914 4.340 -0.000 0.000 0.291 638 R C -1.151 175.135 176.300 -0.022 0.000 0.963 638 R CA -0.505 55.618 56.100 0.039 0.000 0.901 638 R CB 1.844 32.189 30.300 0.076 0.000 1.160 638 R HN 0.779 nan 8.270 nan 0.000 0.457 639 Q N 2.641 122.372 119.800 -0.116 0.000 2.375 639 Q HA 0.711 5.051 4.340 -0.000 0.000 0.271 639 Q C -2.086 173.755 176.000 -0.265 0.000 1.074 639 Q CA -0.473 55.095 55.803 -0.393 0.000 0.808 639 Q CB 2.394 30.742 28.738 -0.649 0.000 1.327 639 Q HN 0.813 nan 8.270 nan 0.000 0.441 640 A N 2.437 125.000 122.820 -0.430 0.000 2.586 640 A HA 0.660 4.980 4.320 -0.000 0.000 0.291 640 A C -2.001 175.069 177.584 -0.858 0.000 1.062 640 A CA -0.664 51.085 52.037 -0.480 0.000 0.666 640 A CB 0.743 19.623 19.000 -0.200 0.000 1.281 640 A HN 0.523 nan 8.150 nan 0.000 0.421 641 F N 0.935 120.478 119.950 -0.678 0.000 2.410 641 F HA 0.674 5.201 4.527 -0.000 0.000 0.349 641 F C -0.323 175.121 175.800 -0.595 0.000 1.117 641 F CA 0.210 57.879 58.000 -0.552 0.000 1.104 641 F CB 1.044 39.665 39.000 -0.632 0.000 1.122 641 F HN 0.471 nan 8.300 nan 0.000 0.483 642 Y N 1.993 122.276 120.300 -0.028 0.000 2.598 642 Y HA 0.537 5.086 4.550 -0.000 0.000 0.340 642 Y C -0.482 175.475 175.900 0.095 0.000 1.038 642 Y CA -1.712 56.328 58.100 -0.101 0.000 1.100 642 Y CB 1.605 39.818 38.460 -0.411 0.000 1.281 642 Y HN 0.575 nan 8.280 nan 0.000 0.488 643 W N 0.281 121.632 121.300 0.086 0.000 2.864 643 W HA 0.626 5.286 4.660 -0.000 0.000 0.343 643 W C -2.368 174.143 176.519 -0.013 0.000 1.109 643 W CA -1.594 55.817 57.345 0.109 0.000 1.192 643 W CB 0.485 30.084 29.460 0.231 0.000 1.426 643 W HN 0.496 nan 8.180 nan 0.000 0.529 644 Y N 2.533 122.965 120.300 0.220 0.000 2.331 644 Y HA 0.132 4.682 4.550 -0.000 0.000 0.338 644 Y C 0.737 176.762 175.900 0.208 0.000 0.992 644 Y CA -0.436 57.708 58.100 0.073 0.000 1.121 644 Y CB 0.999 39.592 38.460 0.221 0.000 1.184 644 Y HN 0.346 nan 8.280 nan 0.000 0.469 645 N N 3.176 121.951 118.700 0.124 0.000 2.406 645 N HA 0.163 4.903 4.740 -0.000 0.000 0.269 645 N C -0.368 175.282 175.510 0.234 0.000 1.210 645 N CA -0.045 53.157 53.050 0.253 0.000 0.966 645 N CB 0.212 38.674 38.487 -0.041 0.000 1.293 645 N HN 0.764 nan 8.380 nan 0.000 0.491 646 A N 2.902 125.898 122.820 0.294 0.000 2.561 646 A HA 0.131 4.451 4.320 -0.000 0.000 0.234 646 A C 0.653 178.311 177.584 0.124 0.000 1.055 646 A CA 0.006 52.166 52.037 0.206 0.000 0.756 646 A CB 0.024 19.140 19.000 0.193 0.000 0.986 646 A HN 0.636 nan 8.150 nan 0.000 0.505 647 S N 0.325 116.070 115.700 0.076 0.000 2.525 647 S HA 0.456 4.926 4.470 -0.000 0.000 0.278 647 S C 1.052 175.677 174.600 0.042 0.000 1.234 647 S CA 0.069 58.289 58.200 0.034 0.000 1.058 647 S CB 0.566 63.759 63.200 -0.012 0.000 0.983 647 S HN 1.158 nan 8.310 nan 0.000 0.495 648 T N 0.907 115.484 114.554 0.039 0.000 3.085 648 T HA 0.576 4.925 4.350 -0.000 0.000 0.264 648 T C 0.854 175.569 174.700 0.025 0.000 1.019 648 T CA 0.155 62.280 62.100 0.042 0.000 0.910 648 T CB -0.325 68.577 68.868 0.057 0.000 1.059 648 T HN 1.495 nan 8.240 nan 0.000 0.542 649 G N 1.632 110.438 108.800 0.011 0.000 2.539 649 G HA2 0.285 4.245 3.960 -0.000 0.000 0.686 649 G HA3 0.285 4.245 3.960 -0.000 0.000 0.686 649 G C -1.207 173.692 174.900 -0.002 0.000 1.258 649 G CA -0.542 44.559 45.100 0.002 0.000 0.846 649 G HN 0.974 nan 8.290 nan 0.000 0.647 650 N N -1.776 116.920 118.700 -0.008 0.000 3.106 650 N HA 0.515 5.255 4.740 -0.000 0.000 0.253 650 N C 0.845 176.350 175.510 -0.009 0.000 1.506 650 N CA -0.130 52.914 53.050 -0.008 0.000 0.876 650 N CB 0.086 38.564 38.487 -0.015 0.000 1.452 650 N HN 0.762 nan 8.380 nan 0.000 0.542 651 N N -0.563 118.132 118.700 -0.008 0.000 2.417 651 N HA -0.151 4.589 4.740 -0.000 0.000 0.187 651 N C 0.927 176.430 175.510 -0.011 0.000 1.027 651 N CA 0.970 54.016 53.050 -0.008 0.000 0.891 651 N CB -0.254 38.229 38.487 -0.007 0.000 0.956 651 N HN 0.486 nan 8.380 nan 0.000 0.442 652 L N -0.264 120.950 121.223 -0.015 0.000 2.313 652 L HA 0.146 4.486 4.340 -0.000 0.000 0.214 652 L C -0.063 176.796 176.870 -0.019 0.000 1.119 652 L CA 0.746 55.575 54.840 -0.018 0.000 0.809 652 L CB -0.270 41.776 42.059 -0.023 0.000 0.933 652 L HN 0.478 nan 8.230 nan 0.000 0.449 653 S N -4.416 111.274 115.700 -0.018 0.000 2.669 653 S HA 0.025 4.495 4.470 -0.000 0.000 0.304 653 S C 0.371 174.963 174.600 -0.013 0.000 1.021 653 S CA -0.090 58.100 58.200 -0.017 0.000 0.854 653 S CB 0.104 63.291 63.200 -0.023 0.000 1.048 653 S HN -0.116 nan 8.310 nan 0.000 0.452 654 S N 0.683 116.377 115.700 -0.010 0.000 2.419 654 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 654 S C 0.983 175.582 174.600 -0.002 0.000 1.019 654 S CA 1.657 59.854 58.200 -0.004 0.000 0.982 654 S CB -0.525 62.673 63.200 -0.003 0.000 0.789 654 S HN 0.829 nan 8.310 nan 0.000 0.490 655 Q N 1.081 120.876 119.800 -0.008 0.000 2.342 655 Q HA 0.355 4.695 4.340 -0.000 0.000 0.330 655 Q C -0.566 175.434 176.000 -0.000 0.000 1.117 655 Q CA 0.930 56.730 55.803 -0.006 0.000 1.010 655 Q CB 0.356 29.083 28.738 -0.018 0.000 1.204 655 Q HN 0.432 nan 8.270 nan 0.000 0.400 656 A N 3.097 125.925 122.820 0.014 0.000 2.475 656 A HA 0.642 4.962 4.320 -0.000 0.000 0.301 656 A C -0.592 177.018 177.584 0.042 0.000 1.059 656 A CA -0.566 51.486 52.037 0.025 0.000 0.710 656 A CB 1.792 20.813 19.000 0.035 0.000 1.288 656 A HN 0.704 nan 8.150 nan 0.000 0.408 657 S N -0.466 115.264 115.700 0.051 0.000 2.569 657 S HA 0.545 5.015 4.470 -0.000 0.000 0.274 657 S C 0.680 175.331 174.600 0.085 0.000 1.353 657 S CA 0.929 59.179 58.200 0.084 0.000 1.023 657 S CB 0.681 63.953 63.200 0.121 0.000 0.876 657 S HN 1.801 nan 8.310 nan 0.000 0.540 658 G N -0.194 108.661 108.800 0.092 0.000 2.427 658 G HA2 0.523 4.483 3.960 -0.000 0.000 0.306 658 G HA3 0.523 4.483 3.960 -0.000 0.000 0.306 658 G C 0.459 175.375 174.900 0.027 0.000 1.280 658 G CA 0.015 45.155 45.100 0.067 0.000 0.837 658 G HN 0.790 nan 8.290 nan 0.000 0.482 659 A N -1.081 121.707 122.820 -0.053 0.000 1.958 659 A HA -0.028 4.292 4.320 -0.000 0.000 0.221 659 A C 1.929 179.366 177.584 -0.245 0.000 1.178 659 A CA 2.731 54.641 52.037 -0.211 0.000 0.642 659 A CB -0.750 18.014 19.000 -0.393 0.000 0.816 659 A HN 0.725 nan 8.150 nan 0.000 0.453 660 Y N -0.759 119.552 120.300 0.019 0.000 2.284 660 Y HA 0.279 4.829 4.550 -0.000 0.000 0.293 660 Y C 0.923 176.838 175.900 0.026 0.000 1.140 660 Y CA -0.429 57.682 58.100 0.018 0.000 1.153 660 Y CB -0.122 38.347 38.460 0.014 0.000 1.114 660 Y HN 0.024 nan 8.280 nan 0.000 0.521 661 I N 1.413 122.129 120.570 0.244 0.000 2.529 661 I HA -0.019 4.151 4.170 -0.000 0.000 0.284 661 I C -0.707 175.506 176.117 0.161 0.000 1.082 661 I CA -0.467 60.923 61.300 0.150 0.000 1.406 661 I CB 0.100 38.160 38.000 0.101 0.000 1.405 661 I HN 0.031 nan 8.210 nan 0.000 0.548 662 F N 7.514 127.430 119.950 -0.056 0.000 2.347 662 F HA 0.506 5.033 4.527 -0.000 0.000 0.366 662 F C -0.166 175.567 175.800 -0.112 0.000 1.107 662 F CA -1.226 56.703 58.000 -0.118 0.000 1.058 662 F CB 0.539 39.406 39.000 -0.222 0.000 1.236 662 F HN 0.501 nan 8.300 nan 0.000 0.456 663 R N 7.962 128.326 120.500 -0.226 0.000 2.521 663 R HA 0.451 4.791 4.340 -0.000 0.000 0.295 663 R C -3.124 173.015 176.300 -0.268 0.000 1.183 663 R CA -1.917 53.967 56.100 -0.361 0.000 0.957 663 R CB 1.732 31.936 30.300 -0.160 0.000 1.171 663 R HN 0.308 nan 8.270 nan 0.000 0.494 664 P HA 0.127 nan 4.420 nan 0.000 0.280 664 P C -0.556 176.691 177.300 -0.089 0.000 1.244 664 P CA -0.376 62.639 63.100 -0.141 0.000 0.784 664 P CB 0.897 32.503 31.700 -0.158 0.000 0.913 665 N N 1.190 119.873 118.700 -0.028 0.000 2.383 665 N HA -0.014 4.726 4.740 -0.000 0.000 0.192 665 N C -0.265 175.216 175.510 -0.048 0.000 1.141 665 N CA 0.256 53.279 53.050 -0.044 0.000 0.851 665 N CB 0.014 38.478 38.487 -0.040 0.000 0.976 665 N HN 0.348 nan 8.380 nan 0.000 0.465 666 Q N -0.853 118.931 119.800 -0.026 0.000 2.281 666 Q HA 0.386 4.726 4.340 -0.000 0.000 0.263 666 Q C -0.604 175.419 176.000 0.039 0.000 0.989 666 Q CA -0.598 55.188 55.803 -0.028 0.000 0.852 666 Q CB 1.397 30.087 28.738 -0.080 0.000 1.337 666 Q HN -0.052 nan 8.270 nan 0.000 0.418 667 N N 0.866 119.579 118.700 0.021 0.000 2.494 667 N HA -0.045 4.695 4.740 -0.000 0.000 0.182 667 N C -0.414 175.158 175.510 0.102 0.000 1.076 667 N CA 0.603 53.701 53.050 0.079 0.000 0.908 667 N CB 0.386 38.884 38.487 0.019 0.000 0.967 667 N HN 0.307 nan 8.380 nan 0.000 0.449 668 K N 1.735 122.119 120.400 -0.026 0.000 2.281 668 K HA 0.313 4.633 4.320 -0.000 0.000 0.272 668 K C -2.614 173.790 176.600 -0.327 0.000 1.048 668 K CA -1.689 54.511 56.287 -0.145 0.000 0.898 668 K CB 1.242 33.671 32.500 -0.119 0.000 1.128 668 K HN -0.189 nan 8.250 nan 0.000 0.460 669 P HA 0.088 nan 4.420 nan 0.000 0.272 669 P C -0.912 176.060 177.300 -0.547 0.000 1.230 669 P CA -0.231 62.366 63.100 -0.839 0.000 0.788 669 P CB 0.637 31.698 31.700 -1.063 0.000 0.949 670 L N 1.363 122.191 121.223 -0.657 0.000 2.331 670 L HA 0.421 4.761 4.340 -0.000 0.000 0.275 670 L C 0.132 176.967 176.870 -0.058 0.000 1.022 670 L CA -0.830 53.793 54.840 -0.360 0.000 0.812 670 L CB 0.586 42.322 42.059 -0.538 0.000 1.257 670 L HN 0.254 nan 8.230 nan 0.000 0.435 671 F N 1.428 121.392 119.950 0.024 0.000 2.538 671 F HA 0.001 4.527 4.527 -0.000 0.000 0.371 671 F C 1.299 177.165 175.800 0.111 0.000 1.087 671 F CA 0.070 57.983 58.000 -0.145 0.000 1.250 671 F CB 0.854 39.537 39.000 -0.529 0.000 1.110 671 F HN 0.168 nan 8.300 nan 0.000 0.570 672 V N 1.716 121.792 119.914 0.269 0.000 2.913 672 V HA -0.113 4.007 4.120 -0.000 0.000 0.260 672 V C 0.673 176.881 176.094 0.189 0.000 1.098 672 V CA 1.510 63.965 62.300 0.257 0.000 1.121 672 V CB -0.560 31.207 31.823 -0.094 0.000 0.714 672 V HN 0.740 nan 8.190 nan 0.000 0.487 673 S N -2.634 113.198 115.700 0.220 0.000 2.675 673 S HA 0.311 4.781 4.470 -0.000 0.000 0.297 673 S C -0.154 174.522 174.600 0.127 0.000 1.035 673 S CA -0.656 57.675 58.200 0.220 0.000 0.852 673 S CB 0.622 63.911 63.200 0.148 0.000 1.051 673 S HN 0.363 nan 8.310 nan 0.000 0.451 674 H N 2.391 121.487 119.070 0.044 0.000 2.551 674 H HA 0.307 4.863 4.556 -0.000 0.000 0.266 674 H C 0.320 175.696 175.328 0.080 0.000 0.977 674 H CA 1.475 57.395 56.048 -0.214 0.000 1.163 674 H CB 0.248 29.860 29.762 -0.250 0.000 1.381 674 H HN 0.579 nan 8.280 nan 0.000 0.581 675 W N -0.708 120.613 121.300 0.036 0.000 3.074 675 W HA 0.749 5.409 4.660 -0.000 0.000 0.332 675 W C -1.871 174.573 176.519 -0.125 0.000 1.253 675 W CA -1.673 55.656 57.345 -0.027 0.000 1.180 675 W CB 0.817 30.261 29.460 -0.028 0.000 1.445 675 W HN -0.165 nan 8.180 nan 0.000 0.573 676 A N 0.953 123.458 122.820 -0.526 0.000 2.393 676 A HA 0.668 4.988 4.320 -0.000 0.000 0.306 676 A C -0.523 176.613 177.584 -0.747 0.000 1.050 676 A CA -0.346 51.097 52.037 -0.990 0.000 0.724 676 A CB 1.107 19.317 19.000 -1.317 0.000 1.248 676 A HN 1.302 nan 8.150 nan 0.000 0.424 677 Q N 0.831 120.124 119.800 -0.844 0.000 2.323 677 Q HA 0.540 4.880 4.340 -0.000 0.000 0.257 677 Q C 0.401 176.279 176.000 -0.203 0.000 1.022 677 Q CA 0.025 55.576 55.803 -0.419 0.000 0.919 677 Q CB -0.348 28.168 28.738 -0.370 0.000 1.220 677 Q HN 1.624 nan 8.270 nan 0.000 0.427 678 T N -0.868 113.635 114.554 -0.085 0.000 2.922 678 T HA 0.561 4.911 4.350 -0.000 0.000 0.285 678 T C -0.375 174.348 174.700 0.038 0.000 1.005 678 T CA -0.563 61.498 62.100 -0.065 0.000 1.061 678 T CB 1.147 69.938 68.868 -0.130 0.000 1.007 678 T HN 0.753 nan 8.240 nan 0.000 0.502 679 H N 2.129 121.162 119.070 -0.061 0.000 3.172 679 H HA 0.451 5.007 4.556 -0.000 0.000 0.322 679 H C -1.395 173.922 175.328 -0.017 0.000 1.003 679 H CA -1.471 54.553 56.048 -0.039 0.000 1.466 679 H CB 0.734 30.465 29.762 -0.051 0.000 1.673 679 H HN 0.633 nan 8.280 nan 0.000 0.512 680 L N 5.688 127.036 121.223 0.209 0.000 2.367 680 L HA 0.365 4.704 4.340 -0.000 0.000 0.275 680 L C -0.903 175.968 176.870 0.001 0.000 1.129 680 L CA -0.001 54.867 54.840 0.046 0.000 0.839 680 L CB 0.665 42.737 42.059 0.022 0.000 1.133 680 L HN 0.451 nan 8.230 nan 0.000 0.453 681 V N 6.150 126.038 119.914 -0.043 0.000 2.398 681 V HA 0.340 4.460 4.120 -0.000 0.000 0.282 681 V C -0.259 175.822 176.094 -0.022 0.000 1.014 681 V CA -0.770 61.495 62.300 -0.058 0.000 0.838 681 V CB 1.182 32.960 31.823 -0.074 0.000 1.018 681 V HN 0.742 nan 8.190 nan 0.000 0.432 682 K N 4.107 124.502 120.400 -0.008 0.000 2.389 682 K HA 0.795 5.115 4.320 -0.000 0.000 0.261 682 K C -0.177 176.427 176.600 0.006 0.000 1.014 682 K CA -0.193 56.094 56.287 -0.001 0.000 0.920 682 K CB 1.317 33.820 32.500 0.006 0.000 1.149 682 K HN 0.754 nan 8.250 nan 0.000 0.444 683 A N 2.256 125.081 122.820 0.008 0.000 2.288 683 A HA 0.367 4.687 4.320 -0.000 0.000 0.328 683 A C 0.810 178.410 177.584 0.027 0.000 1.123 683 A CA -0.619 51.429 52.037 0.019 0.000 0.861 683 A CB 1.123 20.138 19.000 0.026 0.000 1.272 683 A HN 0.764 nan 8.150 nan 0.000 0.490 684 S N -0.319 115.399 115.700 0.031 0.000 2.399 684 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 684 S C 1.238 175.867 174.600 0.047 0.000 1.022 684 S CA 1.539 59.759 58.200 0.034 0.000 0.983 684 S CB -0.309 62.909 63.200 0.030 0.000 0.803 684 S HN 0.528 nan 8.310 nan 0.000 0.480 685 L N 0.548 121.809 121.223 0.064 0.000 2.731 685 L HA 0.327 4.667 4.340 -0.000 0.000 0.240 685 L C -0.408 176.551 176.870 0.149 0.000 1.120 685 L CA -0.026 54.875 54.840 0.100 0.000 0.913 685 L CB 0.697 42.818 42.059 0.103 0.000 1.213 685 L HN 0.086 nan 8.230 nan 0.000 0.515 686 V N -0.929 119.035 119.914 0.083 0.000 3.188 686 V HA 0.384 4.504 4.120 -0.000 0.000 0.305 686 V C -1.156 174.910 176.094 -0.046 0.000 1.232 686 V CA -0.694 61.605 62.300 -0.002 0.000 1.043 686 V CB 2.605 34.397 31.823 -0.053 0.000 1.068 686 V HN 0.009 nan 8.190 nan 0.000 0.439 687 Q N 2.102 121.834 119.800 -0.112 0.000 2.374 687 Q HA 0.423 4.763 4.340 -0.000 0.000 0.250 687 Q C -1.392 174.543 176.000 -0.109 0.000 0.918 687 Q CA -0.377 55.384 55.803 -0.070 0.000 0.778 687 Q CB 2.595 31.318 28.738 -0.026 0.000 1.328 687 Q HN 0.949 nan 8.270 nan 0.000 0.445 688 E N 0.559 120.696 120.200 -0.104 0.000 2.293 688 E HA 0.606 4.956 4.350 -0.000 0.000 0.270 688 E C -0.964 175.550 176.600 -0.143 0.000 0.879 688 E CA -0.975 55.335 56.400 -0.150 0.000 0.756 688 E CB 2.211 31.773 29.700 -0.230 0.000 1.208 688 E HN 0.100 nan 8.360 nan 0.000 0.428 689 V N 3.377 123.174 119.914 -0.194 0.000 2.328 689 V HA 0.176 4.296 4.120 -0.000 0.000 0.278 689 V C -0.127 175.823 176.094 -0.239 0.000 1.021 689 V CA -0.696 61.440 62.300 -0.274 0.000 0.838 689 V CB 0.647 32.059 31.823 -0.684 0.000 0.999 689 V HN 0.655 nan 8.190 nan 0.000 0.447 690 H N 4.403 123.389 119.070 -0.140 0.000 2.610 690 H HA 0.425 4.981 4.556 -0.000 0.000 0.336 690 H C -0.414 174.869 175.328 -0.076 0.000 1.087 690 H CA -0.031 55.975 56.048 -0.070 0.000 1.405 690 H CB 1.398 31.115 29.762 -0.076 0.000 1.460 690 H HN 0.624 nan 8.280 nan 0.000 0.538 691 Q N 2.212 122.034 119.800 0.037 0.000 2.337 691 Q HA 0.205 4.545 4.340 -0.000 0.000 0.270 691 Q C -0.486 175.454 176.000 -0.100 0.000 1.043 691 Q CA -0.859 54.880 55.803 -0.107 0.000 0.794 691 Q CB 2.316 30.969 28.738 -0.141 0.000 1.281 691 Q HN 0.465 nan 8.270 nan 0.000 0.446 692 N N 2.585 121.125 118.700 -0.267 0.000 2.564 692 N HA 0.222 4.962 4.740 -0.000 0.000 0.248 692 N C -0.802 174.483 175.510 -0.375 0.000 0.986 692 N CA -0.152 52.780 53.050 -0.196 0.000 0.921 692 N CB 0.509 38.902 38.487 -0.156 0.000 1.136 692 N HN 0.488 nan 8.380 nan 0.000 0.509 693 F N 0.961 120.768 119.950 -0.238 0.000 2.317 693 F HA 0.266 4.793 4.527 -0.000 0.000 0.293 693 F C 1.482 177.081 175.800 -0.335 0.000 1.085 693 F CA 0.069 57.890 58.000 -0.298 0.000 1.390 693 F CB 0.183 39.060 39.000 -0.205 0.000 1.077 693 F HN 0.369 nan 8.300 nan 0.000 0.517 694 S N -1.846 113.776 115.700 -0.130 0.000 2.636 694 S HA 0.596 5.066 4.470 -0.000 0.000 0.266 694 S C 0.457 174.953 174.600 -0.174 0.000 1.147 694 S CA -0.235 57.826 58.200 -0.232 0.000 0.815 694 S CB 0.493 63.386 63.200 -0.512 0.000 1.119 694 S HN 0.057 nan 8.310 nan 0.000 0.470 695 A N 1.196 123.977 122.820 -0.065 0.000 2.019 695 A HA 0.046 4.366 4.320 -0.000 0.000 0.219 695 A C 1.425 179.093 177.584 0.141 0.000 1.164 695 A CA 1.563 53.635 52.037 0.059 0.000 0.644 695 A CB -0.587 18.491 19.000 0.130 0.000 0.805 695 A HN 1.071 nan 8.150 nan 0.000 0.449 696 W N -3.118 118.196 121.300 0.023 0.000 2.818 696 W HA 0.571 5.231 4.660 -0.000 0.000 0.403 696 W C -0.558 175.972 176.519 0.017 0.000 0.991 696 W CA -0.721 56.647 57.345 0.039 0.000 1.925 696 W CB -0.970 28.492 29.460 0.004 0.000 1.166 696 W HN 0.234 nan 8.180 nan 0.000 0.605 697 C N 3.196 122.280 119.300 -0.361 0.000 2.871 697 C HA 0.672 5.132 4.460 -0.000 0.000 0.378 697 C C -0.313 174.577 174.990 -0.166 0.000 1.052 697 C CA 0.039 58.783 59.018 -0.457 0.000 1.250 697 C CB 0.897 28.069 27.740 -0.947 0.000 1.689 697 C HN 0.383 nan 8.230 nan 0.000 0.506 698 S N 4.861 120.522 115.700 -0.065 0.000 2.587 698 S HA 0.769 5.239 4.470 -0.000 0.000 0.269 698 S C -1.606 173.119 174.600 0.208 0.000 1.154 698 S CA -0.617 57.697 58.200 0.190 0.000 0.824 698 S CB 1.727 65.006 63.200 0.132 0.000 1.118 698 S HN 1.083 nan 8.310 nan 0.000 0.462 699 Q N 0.297 120.305 119.800 0.347 0.000 2.482 699 Q HA 0.698 5.038 4.340 -0.000 0.000 0.286 699 Q C -2.241 173.861 176.000 0.170 0.000 1.007 699 Q CA -0.890 55.103 55.803 0.317 0.000 0.801 699 Q CB 2.337 31.424 28.738 0.582 0.000 1.455 699 Q HN 0.744 nan 8.270 nan 0.000 0.398 700 V N 2.272 122.221 119.914 0.060 0.000 2.444 700 V HA 0.446 4.566 4.120 -0.000 0.000 0.294 700 V C -0.697 175.373 176.094 -0.039 0.000 1.022 700 V CA -0.656 61.556 62.300 -0.147 0.000 0.850 700 V CB 1.786 33.433 31.823 -0.293 0.000 0.992 700 V HN 0.595 nan 8.190 nan 0.000 0.426 701 V N 6.538 126.440 119.914 -0.020 0.000 2.370 701 V HA 0.565 4.685 4.120 -0.000 0.000 0.279 701 V C 0.191 176.284 176.094 -0.000 0.000 1.029 701 V CA -0.590 61.771 62.300 0.101 0.000 0.870 701 V CB 1.306 33.323 31.823 0.323 0.000 0.984 701 V HN 0.808 nan 8.190 nan 0.000 0.451 702 R N 4.541 125.026 120.500 -0.024 0.000 2.854 702 R HA 0.789 5.129 4.340 -0.000 0.000 0.271 702 R C -1.428 174.801 176.300 -0.119 0.000 0.996 702 R CA -0.937 55.072 56.100 -0.152 0.000 0.961 702 R CB 2.494 32.594 30.300 -0.332 0.000 1.182 702 R HN 0.504 nan 8.270 nan 0.000 0.479 703 L N 2.783 123.886 121.223 -0.200 0.000 2.491 703 L HA 0.419 4.759 4.340 -0.000 0.000 0.267 703 L C -1.389 175.386 176.870 -0.157 0.000 0.971 703 L CA -0.693 54.081 54.840 -0.111 0.000 0.857 703 L CB 1.233 43.282 42.059 -0.017 0.000 1.226 703 L HN 0.534 nan 8.230 nan 0.000 0.408 704 Y N 3.147 123.435 120.300 -0.019 0.000 2.458 704 Y HA 0.393 4.943 4.550 -0.000 0.000 0.322 704 Y C -1.899 173.999 175.900 -0.003 0.000 1.259 704 Y CA -2.480 55.613 58.100 -0.010 0.000 1.302 704 Y CB 0.629 39.077 38.460 -0.019 0.000 1.314 704 Y HN 0.361 nan 8.280 nan 0.000 0.509 705 P HA 0.053 nan 4.420 nan 0.000 0.257 705 P C -0.577 176.797 177.300 0.124 0.000 1.189 705 P CA 0.913 64.096 63.100 0.139 0.000 0.780 705 P CB 0.180 31.946 31.700 0.110 0.000 0.772 706 R N 0.417 121.026 120.500 0.183 0.000 3.770 706 R HA -0.223 4.117 4.340 -0.000 0.000 0.305 706 R C 0.091 176.392 176.300 0.001 0.000 1.184 706 R CA 0.706 56.965 56.100 0.264 0.000 0.823 706 R CB -1.899 28.525 30.300 0.207 0.000 1.285 706 R HN 0.635 nan 8.270 nan 0.000 0.499 707 Q N -1.350 118.428 119.800 -0.036 0.000 2.271 707 Q HA 0.572 4.912 4.340 -0.000 0.000 0.258 707 Q C 1.006 176.824 176.000 -0.303 0.000 0.936 707 Q CA -0.013 55.653 55.803 -0.228 0.000 0.909 707 Q CB 1.367 29.930 28.738 -0.291 0.000 1.253 707 Q HN 0.265 nan 8.270 nan 0.000 0.440 708 R N 2.333 122.624 120.500 -0.350 0.000 2.285 708 R HA -0.054 4.286 4.340 -0.000 0.000 0.213 708 R C 0.750 177.015 176.300 -0.057 0.000 1.068 708 R CA 1.909 57.868 56.100 -0.234 0.000 1.004 708 R CB -1.125 29.054 30.300 -0.202 0.000 0.873 708 R HN 0.893 nan 8.270 nan 0.000 0.467 709 H N -3.064 116.006 119.070 0.001 0.000 2.737 709 H HA 0.653 5.209 4.556 -0.000 0.000 0.358 709 H C -1.157 174.212 175.328 0.068 0.000 1.187 709 H CA -1.594 54.476 56.048 0.036 0.000 1.221 709 H CB 1.238 31.023 29.762 0.038 0.000 1.799 709 H HN 0.103 nan 8.280 nan 0.000 0.568 710 L N 1.110 122.472 121.223 0.231 0.000 2.282 710 L HA 0.255 4.595 4.340 -0.000 0.000 0.288 710 L C 0.141 177.180 176.870 0.281 0.000 1.033 710 L CA -0.332 54.617 54.840 0.183 0.000 0.807 710 L CB 1.294 43.442 42.059 0.149 0.000 1.209 710 L HN 0.807 nan 8.230 nan 0.000 0.423 711 E N 5.421 125.768 120.200 0.245 0.000 2.200 711 E HA 0.374 4.724 4.350 -0.000 0.000 0.283 711 E C -1.521 175.193 176.600 0.191 0.000 1.015 711 E CA -0.460 56.088 56.400 0.246 0.000 0.819 711 E CB 0.761 30.595 29.700 0.223 0.000 1.081 711 E HN 0.683 nan 8.360 nan 0.000 0.397 712 L N 5.041 126.407 121.223 0.238 0.000 2.324 712 L HA 0.334 4.674 4.340 -0.000 0.000 0.274 712 L C -0.260 176.725 176.870 0.191 0.000 1.012 712 L CA -0.447 54.554 54.840 0.267 0.000 0.859 712 L CB 1.400 43.705 42.059 0.411 0.000 1.224 712 L HN 0.608 nan 8.230 nan 0.000 0.429 713 E N 5.483 125.722 120.200 0.064 0.000 2.046 713 E HA 0.164 4.514 4.350 -0.000 0.000 0.279 713 E C -1.075 175.471 176.600 -0.090 0.000 0.989 713 E CA -0.689 55.626 56.400 -0.142 0.000 0.798 713 E CB 0.742 30.363 29.700 -0.132 0.000 1.086 713 E HN 0.449 nan 8.360 nan 0.000 0.399 714 W N 3.339 124.626 121.300 -0.022 0.000 2.438 714 W HA 0.505 5.165 4.660 -0.000 0.000 0.324 714 W C -1.134 175.286 176.519 -0.164 0.000 1.119 714 W CA -1.076 56.244 57.345 -0.041 0.000 1.221 714 W CB 0.819 30.296 29.460 0.029 0.000 1.253 714 W HN 0.163 nan 8.180 nan 0.000 0.555 715 T N 2.419 117.005 114.554 0.053 0.000 2.930 715 T HA 0.258 4.608 4.350 -0.000 0.000 0.313 715 T C -0.584 174.145 174.700 0.049 0.000 1.019 715 T CA -0.438 61.638 62.100 -0.041 0.000 1.004 715 T CB 1.329 70.163 68.868 -0.055 0.000 0.987 715 T HN 0.273 nan 8.240 nan 0.000 0.456 716 V N 4.035 124.044 119.914 0.159 0.000 2.284 716 V HA 0.450 4.570 4.120 -0.000 0.000 0.260 716 V C 1.342 177.642 176.094 0.342 0.000 1.084 716 V CA -0.536 61.883 62.300 0.198 0.000 0.894 716 V CB 0.384 32.339 31.823 0.221 0.000 1.119 716 V HN 0.980 nan 8.190 nan 0.000 0.484 717 G N 6.042 115.110 108.800 0.446 0.000 2.518 717 G HA2 0.155 4.115 3.960 -0.000 0.000 0.284 717 G HA3 0.155 4.115 3.960 -0.000 0.000 0.284 717 G C -2.465 172.731 174.900 0.493 0.000 1.362 717 G CA -0.959 44.550 45.100 0.681 0.000 1.065 717 G HN 0.517 nan 8.290 nan 0.000 0.561 718 P HA 0.079 nan 4.420 nan 0.000 0.259 718 P C -0.024 177.243 177.300 -0.055 0.000 1.211 718 P CA 0.292 63.476 63.100 0.140 0.000 0.810 718 P CB 0.079 31.823 31.700 0.073 0.000 0.815 719 I N 6.951 127.403 120.570 -0.196 0.000 2.662 719 I HA -0.008 4.162 4.170 -0.000 0.000 0.285 719 I C -1.649 174.106 176.117 -0.604 0.000 1.161 719 I CA -1.570 59.366 61.300 -0.608 0.000 1.415 719 I CB 0.114 37.790 38.000 -0.540 0.000 1.385 719 I HN 0.146 nan 8.210 nan 0.000 0.552 720 P HA -0.047 nan 4.420 nan 0.000 0.264 720 P C 0.620 177.644 177.300 -0.460 0.000 1.236 720 P CA 0.164 62.929 63.100 -0.558 0.000 0.811 720 P CB 0.352 31.690 31.700 -0.603 0.000 0.840 721 V N 1.056 120.780 119.914 -0.318 0.000 3.483 721 V HA 0.278 4.398 4.120 -0.000 0.000 0.301 721 V C 1.796 177.746 176.094 -0.241 0.000 1.389 721 V CA 0.941 63.090 62.300 -0.252 0.000 1.101 721 V CB -0.275 31.443 31.823 -0.175 0.000 0.971 721 V HN 0.452 nan 8.190 nan 0.000 0.434 722 G N 2.173 110.820 108.800 -0.255 0.000 2.498 722 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 722 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 722 G C 0.974 175.679 174.900 -0.325 0.000 1.119 722 G CA 1.103 46.061 45.100 -0.236 0.000 0.766 722 G HN 0.777 nan 8.290 nan 0.000 0.552 723 D N -0.714 119.408 120.400 -0.464 0.000 2.363 723 D HA 0.189 4.829 4.640 -0.000 0.000 0.226 723 D C 1.765 177.507 176.300 -0.929 0.000 1.020 723 D CA 0.596 54.108 54.000 -0.812 0.000 0.892 723 D CB -0.649 39.454 40.800 -1.162 0.000 0.900 723 D HN 0.416 nan 8.370 nan 0.000 0.531 724 G N -0.812 107.709 108.800 -0.464 0.000 2.143 724 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 724 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 724 G C -0.564 174.352 174.900 0.027 0.000 0.991 724 G CA 0.096 45.062 45.100 -0.224 0.000 0.689 724 G HN 0.195 nan 8.290 nan 0.000 0.522 725 W N 0.622 121.912 121.300 -0.018 0.000 2.471 725 W HA 0.690 5.350 4.660 -0.000 0.000 0.318 725 W C 0.647 177.169 176.519 0.005 0.000 1.034 725 W CA -1.773 55.591 57.345 0.031 0.000 1.224 725 W CB 0.880 30.400 29.460 0.100 0.000 1.335 725 W HN 0.461 nan 8.180 nan 0.000 0.452 726 G N 2.996 111.944 108.800 0.247 0.000 2.441 726 G HA2 0.428 4.388 3.960 -0.000 0.000 0.243 726 G HA3 0.428 4.388 3.960 -0.000 0.000 0.243 726 G C -0.392 174.634 174.900 0.210 0.000 1.281 726 G CA -0.310 44.876 45.100 0.144 0.000 0.854 726 G HN 0.338 nan 8.290 nan 0.000 0.560 727 K N 1.432 121.905 120.400 0.122 0.000 2.426 727 K HA 0.405 4.725 4.320 -0.000 0.000 0.251 727 K C -1.032 175.669 176.600 0.170 0.000 0.941 727 K CA -0.657 55.773 56.287 0.239 0.000 0.808 727 K CB 2.951 35.493 32.500 0.071 0.000 1.265 727 K HN 0.507 nan 8.250 nan 0.000 0.432 728 E N 1.733 122.113 120.200 0.300 0.000 2.235 728 E HA 0.191 4.541 4.350 -0.000 0.000 0.252 728 E C -0.921 175.849 176.600 0.283 0.000 0.886 728 E CA -0.609 55.896 56.400 0.174 0.000 0.767 728 E CB 1.744 31.478 29.700 0.058 0.000 1.205 728 E HN 0.194 nan 8.360 nan 0.000 0.421 729 V N 4.106 124.153 119.914 0.221 0.000 2.732 729 V HA 0.453 4.573 4.120 -0.000 0.000 0.297 729 V C 0.426 176.636 176.094 0.194 0.000 1.060 729 V CA -0.447 62.017 62.300 0.272 0.000 1.038 729 V CB 0.281 32.258 31.823 0.257 0.000 1.003 729 V HN 0.598 nan 8.190 nan 0.000 0.481 730 I N 0.177 120.890 120.570 0.240 0.000 2.802 730 I HA 0.729 4.899 4.170 -0.000 0.000 0.298 730 I C -0.544 175.691 176.117 0.197 0.000 1.176 730 I CA -0.567 60.852 61.300 0.198 0.000 1.025 730 I CB 2.422 40.573 38.000 0.253 0.000 1.243 730 I HN 0.481 nan 8.210 nan 0.000 0.424 731 S N 4.010 119.767 115.700 0.096 0.000 2.429 731 S HA 0.544 5.014 4.470 -0.000 0.000 0.302 731 S C -0.580 173.969 174.600 -0.083 0.000 1.115 731 S CA -0.629 57.481 58.200 -0.150 0.000 1.095 731 S CB 0.621 63.742 63.200 -0.132 0.000 0.987 731 S HN 0.780 nan 8.310 nan 0.000 0.474 732 R N 4.215 124.635 120.500 -0.132 0.000 2.480 732 R HA 0.496 4.836 4.340 -0.000 0.000 0.306 732 R C -1.696 174.514 176.300 -0.151 0.000 0.958 732 R CA -0.530 55.530 56.100 -0.065 0.000 0.861 732 R CB 0.593 30.790 30.300 -0.172 0.000 1.171 732 R HN 0.535 nan 8.270 nan 0.000 0.445 733 F N 2.478 122.386 119.950 -0.070 0.000 2.408 733 F HA 0.357 4.884 4.527 -0.000 0.000 0.344 733 F C 0.221 175.990 175.800 -0.052 0.000 1.112 733 F CA -0.410 57.562 58.000 -0.046 0.000 1.096 733 F CB 1.421 40.393 39.000 -0.046 0.000 1.129 733 F HN 0.307 nan 8.300 nan 0.000 0.486 734 D N 1.197 121.666 120.400 0.115 0.000 2.362 734 D HA 0.510 5.150 4.640 -0.000 0.000 0.247 734 D C -0.200 176.141 176.300 0.068 0.000 1.050 734 D CA -0.087 53.948 54.000 0.058 0.000 0.839 734 D CB 2.284 43.101 40.800 0.029 0.000 1.283 734 D HN 0.633 nan 8.370 nan 0.000 0.477 735 T N -2.729 111.852 114.554 0.045 0.000 2.787 735 T HA 0.645 4.995 4.350 -0.000 0.000 0.297 735 T C 0.206 174.921 174.700 0.025 0.000 1.221 735 T CA -0.718 61.406 62.100 0.040 0.000 1.006 735 T CB 1.581 70.475 68.868 0.042 0.000 1.328 735 T HN 0.146 nan 8.240 nan 0.000 0.509 736 A N 0.268 123.102 122.820 0.024 0.000 2.252 736 A HA 0.490 4.810 4.320 -0.000 0.000 0.213 736 A C 0.939 178.533 177.584 0.017 0.000 1.188 736 A CA -0.158 51.890 52.037 0.018 0.000 0.863 736 A CB -0.836 18.175 19.000 0.019 0.000 0.893 736 A HN 0.983 nan 8.150 nan 0.000 0.495 737 L N -0.641 120.594 121.223 0.021 0.000 2.597 737 L HA 0.524 4.864 4.340 -0.000 0.000 0.271 737 L C 0.477 177.360 176.870 0.022 0.000 1.157 737 L CA -0.304 54.549 54.840 0.023 0.000 0.928 737 L CB -0.824 41.252 42.059 0.029 0.000 1.216 737 L HN 0.161 nan 8.230 nan 0.000 0.481 738 A N 2.960 125.791 122.820 0.019 0.000 2.496 738 A HA 0.354 4.674 4.320 -0.000 0.000 0.278 738 A C 1.318 178.916 177.584 0.024 0.000 1.137 738 A CA 0.356 52.402 52.037 0.015 0.000 0.805 738 A CB -0.475 18.531 19.000 0.011 0.000 1.077 738 A HN 0.973 nan 8.150 nan 0.000 0.513 739 T N -0.219 114.349 114.554 0.025 0.000 3.069 739 T HA 0.173 4.522 4.350 -0.000 0.000 0.252 739 T C 0.756 175.469 174.700 0.023 0.000 1.053 739 T CA 0.030 62.154 62.100 0.041 0.000 0.964 739 T CB -0.251 68.648 68.868 0.052 0.000 1.005 739 T HN 0.792 nan 8.240 nan 0.000 0.532 740 R N 0.875 121.377 120.500 0.003 0.000 3.516 740 R HA -0.191 4.149 4.340 -0.000 0.000 0.271 740 R C 1.317 177.600 176.300 -0.028 0.000 1.098 740 R CA 0.386 56.477 56.100 -0.016 0.000 0.732 740 R CB -2.336 27.951 30.300 -0.023 0.000 1.152 740 R HN 0.885 nan 8.270 nan 0.000 0.455 741 G N -0.842 107.953 108.800 -0.009 0.000 2.184 741 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.264 741 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.264 741 G C 0.216 175.134 174.900 0.031 0.000 0.975 741 G CA 0.625 45.729 45.100 0.006 0.000 0.642 741 G HN 0.298 nan 8.290 nan 0.000 0.536 742 L N -0.064 121.152 121.223 -0.012 0.000 2.360 742 L HA 0.897 5.237 4.340 -0.000 0.000 0.271 742 L C 0.307 177.150 176.870 -0.045 0.000 1.057 742 L CA -1.196 53.563 54.840 -0.135 0.000 0.803 742 L CB 1.236 43.184 42.059 -0.186 0.000 1.207 742 L HN 0.355 nan 8.230 nan 0.000 0.445 743 F N -0.219 119.364 119.950 -0.612 0.000 2.741 743 F HA 0.619 5.146 4.527 -0.000 0.000 0.311 743 F C -1.845 173.296 175.800 -1.099 0.000 1.149 743 F CA -1.451 56.183 58.000 -0.611 0.000 0.930 743 F CB 0.949 39.749 39.000 -0.333 0.000 1.312 743 F HN 0.140 nan 8.300 nan 0.000 0.450 744 Y N -0.117 119.873 120.300 -0.518 0.000 2.468 744 Y HA 0.783 5.333 4.550 -0.000 0.000 0.342 744 Y C -0.097 175.541 175.900 -0.437 0.000 1.021 744 Y CA -1.065 56.610 58.100 -0.709 0.000 1.079 744 Y CB 2.448 40.144 38.460 -1.274 0.000 1.226 744 Y HN 0.778 nan 8.280 nan 0.000 0.460 745 T N 2.258 116.672 114.554 -0.233 0.000 2.909 745 T HA 0.255 4.605 4.350 -0.000 0.000 0.299 745 T C -1.386 173.291 174.700 -0.039 0.000 1.073 745 T CA -1.110 60.936 62.100 -0.091 0.000 0.999 745 T CB 1.349 70.169 68.868 -0.079 0.000 1.098 745 T HN 0.657 nan 8.240 nan 0.000 0.477 746 D N 0.407 120.813 120.400 0.010 0.000 2.210 746 D HA 0.236 4.876 4.640 -0.000 0.000 0.249 746 D C -0.465 175.857 176.300 0.037 0.000 1.062 746 D CA -0.431 53.588 54.000 0.032 0.000 0.891 746 D CB 1.642 42.467 40.800 0.042 0.000 1.186 746 D HN 0.311 nan 8.370 nan 0.000 0.432 747 S N 2.377 118.100 115.700 0.038 0.000 2.399 747 S HA 0.086 4.556 4.470 -0.000 0.000 0.301 747 S C 0.252 174.880 174.600 0.046 0.000 1.093 747 S CA -0.505 57.721 58.200 0.043 0.000 1.077 747 S CB -0.696 62.526 63.200 0.036 0.000 0.980 747 S HN 0.483 nan 8.310 nan 0.000 0.494 748 N N 3.523 122.253 118.700 0.051 0.000 2.696 748 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 748 N C 0.771 176.309 175.510 0.046 0.000 1.090 748 N CA 1.332 54.411 53.050 0.048 0.000 0.716 748 N CB -1.578 36.935 38.487 0.043 0.000 1.020 748 N HN 1.289 nan 8.380 nan 0.000 0.548 749 G N -1.377 107.453 108.800 0.050 0.000 2.147 749 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.244 749 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.244 749 G C 0.763 175.697 174.900 0.056 0.000 1.005 749 G CA 0.917 46.049 45.100 0.053 0.000 0.713 749 G HN 0.570 nan 8.290 nan 0.000 0.515 750 R N -0.393 120.140 120.500 0.055 0.000 2.151 750 R HA 0.306 4.646 4.340 -0.000 0.000 0.121 750 R C 0.441 176.780 176.300 0.065 0.000 1.786 750 R CA -0.410 55.722 56.100 0.055 0.000 1.534 750 R CB 0.117 30.442 30.300 0.042 0.000 1.290 750 R HN 0.423 nan 8.270 nan 0.000 0.464 751 E N 1.471 121.704 120.200 0.054 0.000 2.374 751 E HA 0.241 4.591 4.350 -0.000 0.000 0.260 751 E C -0.354 176.283 176.600 0.062 0.000 1.101 751 E CA 0.022 56.457 56.400 0.058 0.000 0.907 751 E CB 0.902 30.627 29.700 0.042 0.000 1.014 751 E HN 0.211 nan 8.360 nan 0.000 0.427 752 I N 2.888 123.505 120.570 0.078 0.000 2.377 752 I HA 0.238 4.408 4.170 -0.000 0.000 0.293 752 I C -0.350 175.796 176.117 0.049 0.000 0.987 752 I CA -0.593 60.753 61.300 0.076 0.000 1.185 752 I CB 0.718 38.806 38.000 0.147 0.000 1.341 752 I HN 0.214 nan 8.210 nan 0.000 0.455 753 L N 5.483 126.693 121.223 -0.022 0.000 2.309 753 L HA 0.441 4.781 4.340 -0.000 0.000 0.282 753 L C 0.282 177.010 176.870 -0.236 0.000 1.036 753 L CA -0.591 54.195 54.840 -0.090 0.000 0.806 753 L CB 1.491 43.483 42.059 -0.113 0.000 1.220 753 L HN 0.626 nan 8.230 nan 0.000 0.429 754 E N 3.513 123.562 120.200 -0.252 0.000 2.338 754 E HA 0.259 4.609 4.350 -0.000 0.000 0.272 754 E C -0.845 175.318 176.600 -0.728 0.000 1.029 754 E CA -0.438 55.611 56.400 -0.585 0.000 0.872 754 E CB 0.823 30.330 29.700 -0.321 0.000 1.015 754 E HN 0.480 nan 8.360 nan 0.000 0.417 755 R N 3.323 123.139 120.500 -1.139 0.000 2.670 755 R HA 0.462 4.802 4.340 -0.000 0.000 0.289 755 R C -0.512 175.223 176.300 -0.942 0.000 0.965 755 R CA -0.844 54.528 56.100 -1.213 0.000 0.899 755 R CB 2.028 31.154 30.300 -1.958 0.000 1.173 755 R HN 0.421 nan 8.270 nan 0.000 0.456 756 R N 1.398 121.618 120.500 -0.467 0.000 2.621 756 R HA 0.291 4.631 4.340 -0.000 0.000 0.292 756 R C -0.679 175.647 176.300 0.044 0.000 0.969 756 R CA -0.914 55.077 56.100 -0.181 0.000 0.887 756 R CB 1.675 31.867 30.300 -0.180 0.000 1.180 756 R HN 0.483 nan 8.270 nan 0.000 0.450 757 R N 3.087 123.657 120.500 0.117 0.000 2.502 757 R HA -0.067 4.273 4.340 -0.000 0.000 0.292 757 R C -0.322 176.046 176.300 0.113 0.000 0.998 757 R CA 0.538 56.727 56.100 0.147 0.000 1.056 757 R CB 0.196 30.549 30.300 0.088 0.000 0.939 757 R HN 0.761 nan 8.270 nan 0.000 0.411 758 N N 1.958 120.725 118.700 0.110 0.000 2.716 758 N HA -0.315 4.425 4.740 -0.000 0.000 0.250 758 N C -1.447 174.108 175.510 0.074 0.000 1.033 758 N CA 1.391 54.480 53.050 0.066 0.000 0.727 758 N CB -1.170 37.344 38.487 0.045 0.000 0.950 758 N HN 0.544 nan 8.380 nan 0.000 0.541 759 Y N -0.284 119.963 120.300 -0.087 0.000 2.524 759 Y HA 0.574 5.124 4.550 -0.000 0.000 0.347 759 Y C -0.807 174.944 175.900 -0.249 0.000 1.005 759 Y CA -0.963 57.042 58.100 -0.159 0.000 1.025 759 Y CB 1.318 39.695 38.460 -0.138 0.000 1.275 759 Y HN -0.090 nan 8.280 nan 0.000 0.460 760 R N 5.863 125.528 120.500 -1.392 0.000 2.502 760 R HA 0.302 4.642 4.340 -0.000 0.000 0.300 760 R C -2.469 173.096 176.300 -1.225 0.000 0.984 760 R CA -2.230 53.155 56.100 -1.192 0.000 0.882 760 R CB 1.637 31.000 30.300 -1.562 0.000 1.180 760 R HN 0.529 nan 8.270 nan 0.000 0.444 761 P HA -0.089 nan 4.420 nan 0.000 0.215 761 P C 0.934 178.122 177.300 -0.186 0.000 1.153 761 P CA 1.415 64.386 63.100 -0.216 0.000 0.853 761 P CB 0.477 32.151 31.700 -0.044 0.000 0.788 762 T N -2.227 112.219 114.554 -0.181 0.000 2.985 762 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 762 T C 0.401 175.202 174.700 0.169 0.000 1.076 762 T CA 0.754 62.880 62.100 0.043 0.000 1.135 762 T CB -0.228 68.775 68.868 0.224 0.000 0.890 762 T HN 0.317 nan 8.240 nan 0.000 0.480 763 W N -0.220 120.996 121.300 -0.140 0.000 2.962 763 W HA 0.611 5.271 4.660 -0.000 0.000 0.405 763 W C -1.386 175.045 176.519 -0.147 0.000 1.121 763 W CA -1.284 55.994 57.345 -0.112 0.000 1.164 763 W CB 0.818 30.229 29.460 -0.080 0.000 1.489 763 W HN -0.451 nan 8.180 nan 0.000 0.599 764 K N 2.600 123.084 120.400 0.140 0.000 2.244 764 K HA 0.386 4.706 4.320 -0.000 0.000 0.263 764 K C -0.784 175.862 176.600 0.077 0.000 1.103 764 K CA -0.729 55.549 56.287 -0.014 0.000 0.966 764 K CB 0.307 32.847 32.500 0.067 0.000 1.429 764 K HN 0.599 nan 8.250 nan 0.000 0.434 765 L N 4.014 125.074 121.223 -0.271 0.000 2.455 765 L HA 0.110 4.450 4.340 -0.000 0.000 0.272 765 L C -0.562 176.343 176.870 0.058 0.000 1.174 765 L CA 0.481 55.291 54.840 -0.051 0.000 0.869 765 L CB 0.334 42.202 42.059 -0.319 0.000 1.130 765 L HN 0.573 nan 8.230 nan 0.000 0.474 766 N N 3.190 121.976 118.700 0.143 0.000 2.485 766 N HA 0.201 4.941 4.740 -0.000 0.000 0.243 766 N C -0.838 174.711 175.510 0.064 0.000 0.987 766 N CA -0.521 52.575 53.050 0.078 0.000 0.940 766 N CB 0.714 39.245 38.487 0.072 0.000 1.122 766 N HN 0.644 nan 8.380 nan 0.000 0.509 767 Q N 1.767 121.587 119.800 0.033 0.000 2.297 767 Q HA 0.129 4.469 4.340 -0.000 0.000 0.267 767 Q C 0.762 176.768 176.000 0.010 0.000 1.006 767 Q CA 0.430 56.245 55.803 0.021 0.000 0.896 767 Q CB 0.710 29.453 28.738 0.009 0.000 1.186 767 Q HN 0.743 nan 8.270 nan 0.000 0.392 768 T N 0.068 114.624 114.554 0.002 0.000 2.990 768 T HA 0.287 4.637 4.350 -0.000 0.000 0.249 768 T C -0.045 174.632 174.700 -0.038 0.000 1.039 768 T CA -0.095 61.997 62.100 -0.014 0.000 1.036 768 T CB 0.337 69.197 68.868 -0.014 0.000 0.994 768 T HN 0.458 nan 8.240 nan 0.000 0.489 769 E N 2.086 122.257 120.200 -0.047 0.000 2.316 769 E HA 0.266 4.616 4.350 -0.000 0.000 0.254 769 E C -2.242 174.319 176.600 -0.064 0.000 0.902 769 E CA -2.045 54.305 56.400 -0.083 0.000 0.801 769 E CB 2.550 32.170 29.700 -0.133 0.000 1.270 769 E HN 0.096 nan 8.360 nan 0.000 0.414 770 P HA -0.108 nan 4.420 nan 0.000 0.218 770 P C 1.282 178.572 177.300 -0.017 0.000 1.149 770 P CA 0.739 63.824 63.100 -0.025 0.000 0.817 770 P CB 0.665 32.353 31.700 -0.020 0.000 0.785 771 V N 0.667 120.553 119.914 -0.047 0.000 2.374 771 V HA -0.046 4.074 4.120 -0.000 0.000 0.241 771 V C 2.895 179.012 176.094 0.039 0.000 1.034 771 V CA 1.822 64.120 62.300 -0.004 0.000 1.037 771 V CB -1.605 30.178 31.823 -0.066 0.000 0.682 771 V HN 0.055 nan 8.190 nan 0.000 0.463 772 A N 0.874 123.580 122.820 -0.190 0.000 1.865 772 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 772 A C 2.217 179.809 177.584 0.012 0.000 1.191 772 A CA 2.042 53.969 52.037 -0.184 0.000 0.623 772 A CB -1.317 17.437 19.000 -0.411 0.000 0.826 772 A HN 0.583 nan 8.150 nan 0.000 0.444 773 G N -1.286 107.496 108.800 -0.030 0.000 2.882 773 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.206 773 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.206 773 G C 0.615 175.508 174.900 -0.012 0.000 1.155 773 G CA 0.559 45.644 45.100 -0.025 0.000 0.800 773 G HN 0.479 nan 8.290 nan 0.000 0.524 774 N N -0.844 117.889 118.700 0.055 0.000 2.238 774 N HA 0.162 4.902 4.740 -0.000 0.000 0.235 774 N C -1.083 174.519 175.510 0.153 0.000 1.209 774 N CA -0.409 52.727 53.050 0.144 0.000 0.879 774 N CB 0.535 39.095 38.487 0.122 0.000 1.136 774 N HN 0.298 nan 8.380 nan 0.000 0.517 775 Y N 0.216 120.505 120.300 -0.019 0.000 2.330 775 Y HA 0.342 4.892 4.550 -0.000 0.000 0.336 775 Y C -0.535 175.287 175.900 -0.130 0.000 1.036 775 Y CA -0.417 57.718 58.100 0.059 0.000 1.125 775 Y CB 0.726 39.240 38.460 0.091 0.000 1.194 775 Y HN -0.044 nan 8.280 nan 0.000 0.469 776 Y N 3.879 124.320 120.300 0.236 0.000 2.536 776 Y HA 0.437 4.987 4.550 -0.000 0.000 0.347 776 Y C -2.322 173.674 175.900 0.160 0.000 1.000 776 Y CA -3.053 55.149 58.100 0.169 0.000 1.051 776 Y CB 1.376 39.899 38.460 0.105 0.000 1.259 776 Y HN 0.419 nan 8.280 nan 0.000 0.468 777 P HA 0.125 nan 4.420 nan 0.000 0.276 777 P C -0.905 176.491 177.300 0.160 0.000 1.235 777 P CA 0.015 63.223 63.100 0.181 0.000 0.772 777 P CB 1.728 33.507 31.700 0.132 0.000 0.871 778 V N 4.055 124.052 119.914 0.137 0.000 2.349 778 V HA 0.294 4.414 4.120 -0.000 0.000 0.284 778 V C 0.433 176.581 176.094 0.090 0.000 1.014 778 V CA -0.495 61.867 62.300 0.104 0.000 0.826 778 V CB 0.782 32.662 31.823 0.096 0.000 1.009 778 V HN 0.312 nan 8.190 nan 0.000 0.431 779 N N 3.764 122.510 118.700 0.077 0.000 2.405 779 N HA 0.088 4.828 4.740 -0.000 0.000 0.175 779 N C 1.024 176.575 175.510 0.068 0.000 1.051 779 N CA 1.207 54.300 53.050 0.072 0.000 0.899 779 N CB 0.901 39.426 38.487 0.063 0.000 1.000 779 N HN 0.720 nan 8.380 nan 0.000 0.451 780 S N -0.892 114.844 115.700 0.060 0.000 3.113 780 S HA 0.204 4.674 4.470 -0.000 0.000 0.265 780 S C 0.462 175.085 174.600 0.037 0.000 1.079 780 S CA -0.400 57.832 58.200 0.053 0.000 0.892 780 S CB 1.552 64.782 63.200 0.050 0.000 0.880 780 S HN 0.312 nan 8.310 nan 0.000 0.444 781 R N 0.494 121.008 120.500 0.024 0.000 2.766 781 R HA 0.795 5.135 4.340 -0.000 0.000 0.270 781 R C -1.922 174.386 176.300 0.013 0.000 1.035 781 R CA -0.802 55.297 56.100 -0.002 0.000 0.911 781 R CB 1.203 31.471 30.300 -0.053 0.000 1.243 781 R HN 0.277 nan 8.270 nan 0.000 0.460 782 I N 0.441 121.024 120.570 0.022 0.000 2.828 782 I HA 0.556 4.725 4.170 -0.000 0.000 0.295 782 I C -2.127 174.064 176.117 0.123 0.000 1.459 782 I CA -0.789 60.535 61.300 0.042 0.000 1.015 782 I CB 2.479 40.489 38.000 0.015 0.000 1.345 782 I HN 0.858 nan 8.210 nan 0.000 0.449 783 Y N 5.561 125.886 120.300 0.042 0.000 2.656 783 Y HA 0.776 5.326 4.550 -0.000 0.000 0.334 783 Y C -1.812 174.184 175.900 0.162 0.000 1.179 783 Y CA -1.300 56.818 58.100 0.030 0.000 1.050 783 Y CB 0.997 39.435 38.460 -0.036 0.000 1.308 783 Y HN 0.470 nan 8.280 nan 0.000 0.456 784 I N 0.379 121.134 120.570 0.308 0.000 2.512 784 I HA 0.759 4.929 4.170 -0.000 0.000 0.287 784 I C -1.019 175.241 176.117 0.237 0.000 1.069 784 I CA -0.761 60.686 61.300 0.246 0.000 1.056 784 I CB 2.142 40.206 38.000 0.108 0.000 1.229 784 I HN 0.799 nan 8.210 nan 0.000 0.429 785 T N 2.681 117.389 114.554 0.256 0.000 2.876 785 T HA 0.289 4.639 4.350 -0.000 0.000 0.289 785 T C 0.189 174.958 174.700 0.115 0.000 1.014 785 T CA -0.484 61.710 62.100 0.158 0.000 0.986 785 T CB 1.386 70.335 68.868 0.135 0.000 1.021 785 T HN 0.823 nan 8.240 nan 0.000 0.458 786 D N 2.308 122.749 120.400 0.069 0.000 2.323 786 D HA 0.182 4.822 4.640 -0.000 0.000 0.239 786 D C 1.418 177.741 176.300 0.038 0.000 1.129 786 D CA 0.625 54.654 54.000 0.049 0.000 0.865 786 D CB -0.441 40.379 40.800 0.033 0.000 0.913 786 D HN 1.023 nan 8.370 nan 0.000 0.517 787 G N 0.900 109.725 108.800 0.042 0.000 2.253 787 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.251 787 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.251 787 G C 1.030 175.935 174.900 0.009 0.000 0.998 787 G CA 0.547 45.660 45.100 0.023 0.000 0.621 787 G HN 0.536 nan 8.290 nan 0.000 0.524 788 N N -0.076 118.631 118.700 0.011 0.000 2.684 788 N HA 0.324 5.064 4.740 -0.000 0.000 0.220 788 N C 1.106 176.616 175.510 -0.000 0.000 1.037 788 N CA 1.137 54.188 53.050 0.003 0.000 0.975 788 N CB 0.040 38.530 38.487 0.005 0.000 1.426 788 N HN 0.704 nan 8.380 nan 0.000 0.450 789 M N -0.146 119.458 119.600 0.007 0.000 2.535 789 M HA 0.466 4.946 4.480 -0.000 0.000 0.314 789 M C -1.088 175.216 176.300 0.008 0.000 1.153 789 M CA -0.780 54.521 55.300 0.002 0.000 0.924 789 M CB 2.436 35.039 32.600 0.005 0.000 1.710 789 M HN -0.027 nan 8.290 nan 0.000 0.451 790 Q N 2.684 122.477 119.800 -0.010 0.000 2.337 790 Q HA 0.669 5.009 4.340 -0.000 0.000 0.266 790 Q C -2.217 173.774 176.000 -0.016 0.000 1.023 790 Q CA -0.962 54.835 55.803 -0.009 0.000 0.829 790 Q CB 2.521 31.208 28.738 -0.085 0.000 1.306 790 Q HN 0.900 nan 8.270 nan 0.000 0.449 791 L N 3.210 124.438 121.223 0.009 0.000 2.319 791 L HA 0.587 4.927 4.340 -0.000 0.000 0.281 791 L C -1.431 175.423 176.870 -0.026 0.000 1.005 791 L CA 0.223 55.047 54.840 -0.026 0.000 0.828 791 L CB 2.023 44.061 42.059 -0.035 0.000 1.227 791 L HN 0.680 nan 8.230 nan 0.000 0.415 792 T N 3.838 118.354 114.554 -0.064 0.000 2.887 792 T HA 0.694 5.044 4.350 -0.000 0.000 0.288 792 T C -0.907 173.719 174.700 -0.123 0.000 1.021 792 T CA -0.542 61.527 62.100 -0.052 0.000 1.000 792 T CB 1.970 70.789 68.868 -0.082 0.000 1.034 792 T HN 0.288 nan 8.240 nan 0.000 0.467 793 V N 3.669 123.498 119.914 -0.141 0.000 2.444 793 V HA 0.451 4.571 4.120 -0.000 0.000 0.294 793 V C -0.358 175.677 176.094 -0.099 0.000 1.022 793 V CA -0.832 61.355 62.300 -0.189 0.000 0.850 793 V CB 1.304 32.914 31.823 -0.356 0.000 0.992 793 V HN 0.705 nan 8.190 nan 0.000 0.426 794 L N 4.547 125.741 121.223 -0.048 0.000 2.343 794 L HA 0.723 5.063 4.340 -0.000 0.000 0.275 794 L C 0.631 177.548 176.870 0.079 0.000 1.056 794 L CA -0.246 54.593 54.840 -0.002 0.000 0.804 794 L CB 1.998 44.043 42.059 -0.023 0.000 1.203 794 L HN 0.796 nan 8.230 nan 0.000 0.440 795 T N -3.271 111.350 114.554 0.112 0.000 2.942 795 T HA 0.337 4.687 4.350 -0.000 0.000 0.289 795 T C 0.107 174.908 174.700 0.169 0.000 1.044 795 T CA -0.670 61.571 62.100 0.235 0.000 1.023 795 T CB 1.889 70.889 68.868 0.221 0.000 1.123 795 T HN 0.660 nan 8.240 nan 0.000 0.512 796 D N -0.715 119.799 120.400 0.191 0.000 2.369 796 D HA 0.137 4.777 4.640 -0.000 0.000 0.211 796 D C 0.705 177.058 176.300 0.088 0.000 1.077 796 D CA -0.247 53.810 54.000 0.096 0.000 0.842 796 D CB 0.160 40.984 40.800 0.040 0.000 0.947 796 D HN 0.835 nan 8.370 nan 0.000 0.509 797 R N -0.963 119.616 120.500 0.132 0.000 2.716 797 R HA 0.475 4.814 4.340 -0.000 0.000 0.271 797 R C -1.187 175.186 176.300 0.122 0.000 1.028 797 R CA -0.831 55.334 56.100 0.107 0.000 0.883 797 R CB 0.436 30.799 30.300 0.105 0.000 1.250 797 R HN -0.044 nan 8.270 nan 0.000 0.465 798 S N 0.740 116.496 115.700 0.094 0.000 2.549 798 S HA 0.262 4.732 4.470 -0.000 0.000 0.279 798 S C -0.303 174.358 174.600 0.102 0.000 1.321 798 S CA -0.456 57.799 58.200 0.092 0.000 1.054 798 S CB 0.943 64.187 63.200 0.073 0.000 0.899 798 S HN 0.603 nan 8.310 nan 0.000 0.497 799 Q N 0.814 120.680 119.800 0.109 0.000 2.687 799 Q HA 0.672 5.012 4.340 -0.000 0.000 0.305 799 Q C -0.154 175.915 176.000 0.116 0.000 1.006 799 Q CA -1.225 54.642 55.803 0.105 0.000 0.763 799 Q CB 1.790 30.608 28.738 0.133 0.000 1.506 799 Q HN 0.854 nan 8.270 nan 0.000 0.459 800 G N -1.090 107.781 108.800 0.118 0.000 2.434 800 G HA2 0.762 4.722 3.960 -0.000 0.000 0.330 800 G HA3 0.762 4.722 3.960 -0.000 0.000 0.330 800 G C -0.688 174.446 174.900 0.391 0.000 1.155 800 G CA -0.086 45.153 45.100 0.233 0.000 0.917 800 G HN 0.625 nan 8.290 nan 0.000 0.493 801 G N -1.705 107.362 108.800 0.445 0.000 2.506 801 G HA2 0.671 4.631 3.960 -0.000 0.000 0.292 801 G HA3 0.671 4.631 3.960 -0.000 0.000 0.292 801 G C -1.157 173.525 174.900 -0.364 0.000 1.425 801 G CA 0.519 45.630 45.100 0.018 0.000 0.788 801 G HN 1.561 nan 8.290 nan 0.000 0.490 802 S N -1.762 113.590 115.700 -0.580 0.000 2.688 802 S HA 0.574 5.044 4.470 -0.000 0.000 0.269 802 S C -1.452 172.538 174.600 -1.017 0.000 1.060 802 S CA 0.372 58.070 58.200 -0.838 0.000 0.844 802 S CB 1.080 63.912 63.200 -0.614 0.000 1.095 802 S HN 1.592 nan 8.310 nan 0.000 0.466 803 S N 2.310 117.101 115.700 -1.515 0.000 2.512 803 S HA 0.463 4.933 4.470 -0.000 0.000 0.291 803 S C 1.061 175.387 174.600 -0.456 0.000 1.151 803 S CA -0.703 56.984 58.200 -0.854 0.000 1.120 803 S CB -0.563 62.146 63.200 -0.818 0.000 1.029 803 S HN 0.538 nan 8.310 nan 0.000 0.485 804 L N 3.218 124.256 121.223 -0.309 0.000 2.072 804 L HA 0.185 4.525 4.340 -0.000 0.000 0.205 804 L C 1.356 178.155 176.870 -0.118 0.000 1.079 804 L CA 0.879 55.618 54.840 -0.168 0.000 0.752 804 L CB -0.052 41.940 42.059 -0.112 0.000 0.906 804 L HN 0.444 nan 8.230 nan 0.000 0.436 805 R N -0.322 120.104 120.500 -0.125 0.000 2.832 805 R HA 0.306 4.646 4.340 -0.000 0.000 0.271 805 R C -1.011 175.239 176.300 -0.084 0.000 0.996 805 R CA -0.921 55.127 56.100 -0.087 0.000 0.977 805 R CB 1.380 31.632 30.300 -0.081 0.000 1.168 805 R HN -0.053 nan 8.270 nan 0.000 0.482 806 D N -0.329 120.039 120.400 -0.054 0.000 2.368 806 D HA 0.226 4.866 4.640 -0.000 0.000 0.240 806 D C 1.122 177.402 176.300 -0.033 0.000 1.169 806 D CA 1.131 55.108 54.000 -0.040 0.000 0.906 806 D CB 0.496 41.284 40.800 -0.021 0.000 1.187 806 D HN 0.732 nan 8.370 nan 0.000 0.435 807 G N 0.178 108.966 108.800 -0.020 0.000 2.196 807 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.268 807 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.268 807 G C 0.371 175.264 174.900 -0.013 0.000 0.975 807 G CA 0.812 45.909 45.100 -0.005 0.000 0.648 807 G HN 0.830 nan 8.290 nan 0.000 0.538 808 S N -1.224 114.446 115.700 -0.049 0.000 2.726 808 S HA 0.924 5.394 4.470 -0.000 0.000 0.308 808 S C -0.544 173.996 174.600 -0.101 0.000 1.115 808 S CA -0.179 57.987 58.200 -0.056 0.000 0.965 808 S CB 3.128 66.273 63.200 -0.091 0.000 1.145 808 S HN 1.401 nan 8.310 nan 0.000 0.532 809 L N -0.128 121.053 121.223 -0.069 0.000 2.671 809 L HA 0.725 5.065 4.340 -0.000 0.000 0.259 809 L C -2.215 174.636 176.870 -0.032 0.000 1.021 809 L CA -0.448 54.326 54.840 -0.111 0.000 0.871 809 L CB 1.964 43.979 42.059 -0.073 0.000 1.472 809 L HN 1.152 nan 8.230 nan 0.000 0.410 810 E N 2.211 122.368 120.200 -0.072 0.000 2.478 810 E HA 0.481 4.831 4.350 -0.000 0.000 0.293 810 E C -2.216 174.393 176.600 0.015 0.000 1.011 810 E CA -0.888 55.519 56.400 0.011 0.000 0.834 810 E CB 1.408 31.104 29.700 -0.007 0.000 1.226 810 E HN 0.502 nan 8.360 nan 0.000 0.419 811 L N 2.061 123.333 121.223 0.081 0.000 2.341 811 L HA 0.589 4.929 4.340 -0.000 0.000 0.267 811 L C -0.324 176.622 176.870 0.127 0.000 1.009 811 L CA -1.152 53.745 54.840 0.096 0.000 0.819 811 L CB 2.198 44.256 42.059 -0.001 0.000 1.323 811 L HN 0.651 nan 8.230 nan 0.000 0.425 812 M N 1.607 121.274 119.600 0.112 0.000 2.061 812 M HA 0.232 4.712 4.480 -0.000 0.000 0.346 812 M C 0.141 176.409 176.300 -0.054 0.000 1.112 812 M CA -0.339 54.970 55.300 0.016 0.000 1.021 812 M CB 1.365 33.899 32.600 -0.111 0.000 1.530 812 M HN 0.483 nan 8.290 nan 0.000 0.437 813 V N 3.889 123.713 119.914 -0.151 0.000 2.283 813 V HA -0.069 4.051 4.120 -0.000 0.000 0.243 813 V C 0.867 176.880 176.094 -0.135 0.000 1.039 813 V CA 1.380 63.423 62.300 -0.429 0.000 1.016 813 V CB -0.438 30.937 31.823 -0.748 0.000 0.650 813 V HN 0.854 nan 8.190 nan 0.000 0.449 814 H N -0.824 118.172 119.070 -0.123 0.000 3.042 814 H HA 0.585 5.141 4.556 -0.000 0.000 0.346 814 H C -1.073 174.241 175.328 -0.023 0.000 1.294 814 H CA -1.117 54.907 56.048 -0.039 0.000 1.141 814 H CB 1.610 31.381 29.762 0.014 0.000 1.872 814 H HN 0.283 nan 8.280 nan 0.000 0.541 815 R N 2.703 123.194 120.500 -0.014 0.000 2.668 815 R HA 0.483 4.823 4.340 -0.000 0.000 0.272 815 R C -1.658 174.507 176.300 -0.225 0.000 1.019 815 R CA -1.159 54.868 56.100 -0.122 0.000 0.894 815 R CB 2.530 32.788 30.300 -0.070 0.000 1.228 815 R HN 0.524 nan 8.270 nan 0.000 0.460 816 R N 2.894 123.287 120.500 -0.178 0.000 2.539 816 R HA 0.340 4.680 4.340 -0.000 0.000 0.295 816 R C -1.590 174.670 176.300 -0.067 0.000 1.138 816 R CA -0.597 55.408 56.100 -0.159 0.000 0.936 816 R CB 1.143 31.297 30.300 -0.242 0.000 1.182 816 R HN 0.567 nan 8.270 nan 0.000 0.459 817 L N 4.742 125.947 121.223 -0.030 0.000 2.334 817 L HA 0.491 4.831 4.340 -0.000 0.000 0.273 817 L C 0.557 177.429 176.870 0.003 0.000 1.013 817 L CA -0.504 54.342 54.840 0.011 0.000 0.816 817 L CB 1.689 43.767 42.059 0.031 0.000 1.278 817 L HN 0.563 nan 8.230 nan 0.000 0.431 818 L N 0.780 122.016 121.223 0.021 0.000 2.910 818 L HA 0.453 4.793 4.340 -0.000 0.000 0.252 818 L C 0.130 177.015 176.870 0.025 0.000 1.195 818 L CA -0.111 54.737 54.840 0.013 0.000 1.003 818 L CB -0.117 41.949 42.059 0.011 0.000 1.328 818 L HN 0.570 nan 8.230 nan 0.000 0.540 819 K N 1.222 121.642 120.400 0.033 0.000 2.581 819 K HA 0.167 4.487 4.320 -0.000 0.000 0.249 819 K C -0.999 175.626 176.600 0.042 0.000 0.966 819 K CA -0.582 55.728 56.287 0.038 0.000 0.811 819 K CB 2.123 34.650 32.500 0.046 0.000 1.223 819 K HN -0.058 nan 8.250 nan 0.000 0.438 820 D N 2.419 122.844 120.400 0.042 0.000 2.419 820 D HA -0.075 4.565 4.640 -0.000 0.000 0.236 820 D C -0.190 176.153 176.300 0.072 0.000 1.165 820 D CA 0.507 54.542 54.000 0.057 0.000 0.882 820 D CB 0.959 41.793 40.800 0.055 0.000 1.201 820 D HN 0.660 nan 8.370 nan 0.000 0.443 821 D N 1.229 121.695 120.400 0.110 0.000 2.525 821 D HA 0.236 4.876 4.640 -0.000 0.000 0.229 821 D C 0.498 176.851 176.300 0.088 0.000 1.202 821 D CA -0.205 53.862 54.000 0.111 0.000 0.828 821 D CB -0.285 40.612 40.800 0.161 0.000 1.008 821 D HN 0.503 nan 8.370 nan 0.000 0.493 822 A N 1.055 123.919 122.820 0.072 0.000 2.312 822 A HA -0.242 4.078 4.320 -0.000 0.000 0.286 822 A C 0.887 178.465 177.584 -0.009 0.000 1.425 822 A CA 0.576 52.634 52.037 0.034 0.000 0.748 822 A CB -1.146 17.862 19.000 0.013 0.000 1.126 822 A HN 0.307 nan 8.150 nan 0.000 0.368 823 R N -1.280 119.215 120.500 -0.008 0.000 2.539 823 R HA 0.356 4.696 4.340 -0.000 0.000 0.342 823 R C 1.472 177.705 176.300 -0.113 0.000 0.941 823 R CA 1.178 57.160 56.100 -0.195 0.000 1.146 823 R CB 0.309 30.222 30.300 -0.646 0.000 1.541 823 R HN 1.694 nan 8.270 nan 0.000 0.525 824 G N -0.283 108.555 108.800 0.062 0.000 3.288 824 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.195 824 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.195 824 G C 0.878 175.861 174.900 0.139 0.000 1.093 824 G CA 0.070 45.225 45.100 0.092 0.000 0.852 824 G HN -0.047 nan 8.290 nan 0.000 0.453 825 V N 1.789 121.843 119.914 0.233 0.000 2.282 825 V HA 0.193 4.313 4.120 -0.000 0.000 0.249 825 V C 2.568 178.708 176.094 0.077 0.000 1.057 825 V CA 2.738 65.115 62.300 0.130 0.000 1.032 825 V CB -1.286 30.575 31.823 0.063 0.000 0.645 825 V HN 2.242 nan 8.190 nan 0.000 0.447 826 G N 1.153 110.002 108.800 0.082 0.000 2.176 826 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.252 826 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.252 826 G C -0.018 174.903 174.900 0.035 0.000 1.024 826 G CA 0.494 45.625 45.100 0.052 0.000 0.755 826 G HN 0.958 nan 8.290 nan 0.000 0.507 827 E N -1.463 118.756 120.200 0.032 0.000 2.451 827 E HA 0.515 4.865 4.350 -0.000 0.000 0.295 827 E C -3.320 173.284 176.600 0.008 0.000 0.966 827 E CA -2.214 54.195 56.400 0.016 0.000 0.808 827 E CB 1.095 30.800 29.700 0.008 0.000 1.242 827 E HN 0.076 nan 8.360 nan 0.000 0.412 828 P HA 0.013 nan 4.420 nan 0.000 0.268 828 P C -0.394 176.899 177.300 -0.011 0.000 1.204 828 P CA -0.678 62.424 63.100 0.003 0.000 0.768 828 P CB 0.398 32.102 31.700 0.007 0.000 0.842 829 L N 4.243 125.454 121.223 -0.020 0.000 2.546 829 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 829 L C 0.018 176.876 176.870 -0.021 0.000 1.327 829 L CA 0.742 55.567 54.840 -0.026 0.000 1.199 829 L CB -2.021 40.019 42.059 -0.033 0.000 1.401 829 L HN 0.363 nan 8.230 nan 0.000 0.440 830 N N 2.601 121.292 118.700 -0.015 0.000 2.416 830 N HA 0.387 5.127 4.740 -0.000 0.000 0.276 830 N C -0.354 175.152 175.510 -0.008 0.000 1.261 830 N CA 0.305 53.344 53.050 -0.019 0.000 0.790 830 N CB 1.832 40.307 38.487 -0.019 0.000 1.554 830 N HN 0.182 nan 8.380 nan 0.000 0.481 831 K N 1.105 121.500 120.400 -0.009 0.000 3.150 831 K HA -0.172 4.148 4.320 -0.000 0.000 0.267 831 K C 0.537 177.147 176.600 0.016 0.000 1.028 831 K CA 2.045 58.332 56.287 0.001 0.000 0.753 831 K CB -2.944 29.555 32.500 -0.003 0.000 1.288 831 K HN 0.809 nan 8.250 nan 0.000 0.473 832 E N -0.611 119.609 120.200 0.033 0.000 2.502 832 E HA 0.291 4.641 4.350 -0.000 0.000 0.194 832 E C 1.710 178.343 176.600 0.055 0.000 1.062 832 E CA -0.004 56.425 56.400 0.049 0.000 0.867 832 E CB -0.040 29.708 29.700 0.079 0.000 0.888 832 E HN 1.726 nan 8.360 nan 0.000 0.510 833 G N 2.468 111.298 108.800 0.051 0.000 2.561 833 G HA2 -0.505 3.455 3.960 -0.000 0.000 0.289 833 G HA3 -0.505 3.455 3.960 -0.000 0.000 0.289 833 G C 1.205 176.154 174.900 0.082 0.000 1.169 833 G CA 1.398 46.530 45.100 0.052 0.000 0.980 833 G HN 0.530 nan 8.290 nan 0.000 0.550 834 S N 0.565 116.313 115.700 0.080 0.000 2.440 834 S HA 0.080 4.550 4.470 -0.000 0.000 0.240 834 S C 2.388 177.075 174.600 0.145 0.000 1.014 834 S CA 1.941 60.211 58.200 0.116 0.000 0.980 834 S CB -0.700 62.555 63.200 0.092 0.000 0.775 834 S HN 2.063 nan 8.310 nan 0.000 0.499 835 G N 1.131 109.997 108.800 0.110 0.000 2.650 835 G HA2 0.172 4.132 3.960 -0.000 0.000 0.214 835 G HA3 0.172 4.132 3.960 -0.000 0.000 0.214 835 G C 1.258 176.263 174.900 0.176 0.000 1.136 835 G CA 0.305 45.463 45.100 0.097 0.000 0.789 835 G HN 0.527 nan 8.290 nan 0.000 0.536 836 L N -1.455 119.898 121.223 0.217 0.000 2.079 836 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 836 L C 1.340 178.449 176.870 0.398 0.000 1.081 836 L CA 0.419 55.426 54.840 0.278 0.000 0.752 836 L CB -0.111 42.049 42.059 0.169 0.000 0.896 836 L HN 0.310 nan 8.230 nan 0.000 0.433 837 W N 0.686 122.057 121.300 0.119 0.000 2.291 837 W HA 0.531 5.191 4.660 -0.000 0.000 0.312 837 W C -0.944 175.605 176.519 0.051 0.000 1.061 837 W CA -0.793 56.612 57.345 0.100 0.000 1.296 837 W CB 0.760 30.258 29.460 0.062 0.000 1.223 837 W HN -0.411 nan 8.180 nan 0.000 0.421 838 V N 6.746 126.475 119.914 -0.309 0.000 2.823 838 V HA 0.599 4.719 4.120 -0.000 0.000 0.312 838 V C -0.636 175.135 176.094 -0.539 0.000 1.072 838 V CA -1.332 60.727 62.300 -0.403 0.000 0.937 838 V CB 2.060 33.744 31.823 -0.232 0.000 1.013 838 V HN 0.417 nan 8.190 nan 0.000 0.430 839 R N 1.376 121.491 120.500 -0.641 0.000 2.532 839 R HA 0.731 5.071 4.340 -0.000 0.000 0.297 839 R C -0.500 175.208 176.300 -0.987 0.000 0.984 839 R CA -0.189 55.434 56.100 -0.796 0.000 0.884 839 R CB 1.992 31.877 30.300 -0.692 0.000 1.182 839 R HN 0.996 nan 8.270 nan 0.000 0.442 840 G N 2.657 110.363 108.800 -1.823 0.000 2.725 840 G HA2 0.535 4.495 3.960 -0.000 0.000 0.288 840 G HA3 0.535 4.495 3.960 -0.000 0.000 0.288 840 G C -1.352 172.709 174.900 -1.399 0.000 1.399 840 G CA -0.873 43.327 45.100 -1.499 0.000 0.859 840 G HN 0.490 nan 8.290 nan 0.000 0.479 841 R N -0.607 119.541 120.500 -0.587 0.000 2.832 841 R HA 0.581 4.921 4.340 -0.000 0.000 0.271 841 R C -1.242 175.123 176.300 0.108 0.000 0.996 841 R CA -0.877 55.075 56.100 -0.246 0.000 0.977 841 R CB 2.122 32.368 30.300 -0.091 0.000 1.168 841 R HN 0.647 nan 8.270 nan 0.000 0.482 842 H N 1.137 120.353 119.070 0.244 0.000 2.840 842 H HA 0.318 4.874 4.556 -0.000 0.000 0.340 842 H C -0.887 174.539 175.328 0.162 0.000 1.004 842 H CA -0.747 55.462 56.048 0.268 0.000 1.288 842 H CB 1.881 31.892 29.762 0.416 0.000 1.607 842 H HN 0.116 nan 8.280 nan 0.000 0.522 843 L N 4.681 126.009 121.223 0.176 0.000 2.264 843 L HA 0.317 4.657 4.340 -0.000 0.000 0.287 843 L C -0.326 176.567 176.870 0.039 0.000 1.039 843 L CA -0.966 53.900 54.840 0.044 0.000 0.829 843 L CB 1.174 43.087 42.059 -0.244 0.000 1.211 843 L HN 0.321 nan 8.230 nan 0.000 0.427 844 V N 5.216 125.191 119.914 0.102 0.000 2.488 844 V HA 0.309 4.429 4.120 -0.000 0.000 0.277 844 V C 0.286 176.416 176.094 0.060 0.000 1.046 844 V CA -0.220 62.097 62.300 0.028 0.000 0.986 844 V CB 1.264 33.123 31.823 0.062 0.000 0.989 844 V HN 0.514 nan 8.190 nan 0.000 0.475 845 L N 6.008 127.233 121.223 0.003 0.000 2.356 845 L HA 0.629 4.969 4.340 -0.000 0.000 0.277 845 L C -0.876 175.990 176.870 -0.006 0.000 0.996 845 L CA -0.628 54.225 54.840 0.022 0.000 0.822 845 L CB 1.898 43.967 42.059 0.016 0.000 1.256 845 L HN 0.491 nan 8.230 nan 0.000 0.413 846 L N 3.763 124.992 121.223 0.010 0.000 2.376 846 L HA 0.701 5.041 4.340 -0.000 0.000 0.275 846 L C -1.483 175.387 176.870 0.001 0.000 0.987 846 L CA 0.211 55.052 54.840 0.001 0.000 0.828 846 L CB 1.563 43.630 42.059 0.014 0.000 1.249 846 L HN 0.650 nan 8.230 nan 0.000 0.409 847 D N 2.318 122.709 120.400 -0.015 0.000 2.671 847 D HA 0.359 4.999 4.640 -0.000 0.000 0.273 847 D C -1.363 174.920 176.300 -0.028 0.000 1.264 847 D CA -0.851 53.138 54.000 -0.017 0.000 0.788 847 D CB 0.789 41.572 40.800 -0.028 0.000 1.324 847 D HN 0.339 nan 8.370 nan 0.000 0.424 848 K N 0.082 120.468 120.400 -0.025 0.000 2.258 848 K HA 0.132 4.452 4.320 -0.000 0.000 0.264 848 K C 0.869 177.441 176.600 -0.048 0.000 1.007 848 K CA -0.590 55.681 56.287 -0.027 0.000 0.941 848 K CB 0.912 33.400 32.500 -0.020 0.000 0.966 848 K HN 0.350 nan 8.250 nan 0.000 0.480 849 K N 2.777 123.149 120.400 -0.047 0.000 2.089 849 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 849 K C 1.518 178.071 176.600 -0.079 0.000 1.048 849 K CA 2.237 58.483 56.287 -0.069 0.000 0.926 849 K CB -0.064 32.408 32.500 -0.047 0.000 0.714 849 K HN 0.723 nan 8.250 nan 0.000 0.448 850 E N -1.750 118.416 120.200 -0.057 0.000 2.347 850 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 850 E C 0.704 177.266 176.600 -0.063 0.000 1.008 850 E CA 1.387 57.754 56.400 -0.055 0.000 0.852 850 E CB -0.044 29.633 29.700 -0.039 0.000 0.783 850 E HN 0.202 nan 8.360 nan 0.000 0.505 851 T N -0.079 114.435 114.554 -0.066 0.000 2.985 851 T HA 0.334 4.684 4.350 -0.000 0.000 0.254 851 T C 1.688 176.331 174.700 -0.095 0.000 1.021 851 T CA 0.253 62.311 62.100 -0.069 0.000 0.957 851 T CB 0.574 69.415 68.868 -0.045 0.000 1.047 851 T HN 0.317 nan 8.240 nan 0.000 0.511 852 A N 2.171 124.923 122.820 -0.112 0.000 1.865 852 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 852 A C 2.605 180.074 177.584 -0.192 0.000 1.191 852 A CA 2.014 53.971 52.037 -0.134 0.000 0.623 852 A CB -1.301 17.590 19.000 -0.180 0.000 0.826 852 A HN 0.494 nan 8.150 nan 0.000 0.444 853 A N -0.049 122.626 122.820 -0.241 0.000 1.882 853 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 853 A C 2.585 179.845 177.584 -0.540 0.000 1.253 853 A CA 3.354 55.132 52.037 -0.432 0.000 0.664 853 A CB -1.430 17.428 19.000 -0.237 0.000 0.838 853 A HN 1.402 nan 8.150 nan 0.000 0.460 854 A N -1.247 121.400 122.820 -0.288 0.000 1.940 854 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 854 A C 2.226 179.684 177.584 -0.210 0.000 1.176 854 A CA 1.793 53.698 52.037 -0.219 0.000 0.631 854 A CB -0.475 18.446 19.000 -0.131 0.000 0.814 854 A HN 0.498 nan 8.150 nan 0.000 0.446 855 R N -0.429 119.959 120.500 -0.186 0.000 2.066 855 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 855 R C 2.118 178.368 176.300 -0.084 0.000 1.131 855 R CA 1.909 57.943 56.100 -0.111 0.000 0.955 855 R CB -1.195 29.066 30.300 -0.065 0.000 0.851 855 R HN 0.954 nan 8.270 nan 0.000 0.432 856 H N 0.132 119.153 119.070 -0.080 0.000 2.457 856 H HA 0.136 4.692 4.556 -0.000 0.000 0.294 856 H C 1.853 177.154 175.328 -0.045 0.000 1.064 856 H CA 0.756 56.763 56.048 -0.069 0.000 1.330 856 H CB -0.048 29.658 29.762 -0.094 0.000 1.395 856 H HN -0.128 nan 8.280 nan 0.000 0.541 857 R N 0.882 121.216 120.500 -0.275 0.000 2.075 857 R HA -0.015 4.325 4.340 -0.000 0.000 0.230 857 R C 2.590 178.868 176.300 -0.037 0.000 1.140 857 R CA 1.390 57.428 56.100 -0.103 0.000 0.928 857 R CB -0.960 29.221 30.300 -0.198 0.000 0.834 857 R HN 0.408 nan 8.270 nan 0.000 0.429 858 L N 0.743 121.925 121.223 -0.068 0.000 2.079 858 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 858 L C 2.590 179.452 176.870 -0.014 0.000 1.081 858 L CA 1.369 56.187 54.840 -0.038 0.000 0.752 858 L CB -0.386 41.644 42.059 -0.048 0.000 0.896 858 L HN 0.194 nan 8.230 nan 0.000 0.433 859 Q N 0.004 119.800 119.800 -0.005 0.000 2.212 859 Q HA -0.030 4.310 4.340 -0.000 0.000 0.199 859 Q C 2.182 178.180 176.000 -0.003 0.000 0.950 859 Q CA 1.347 57.152 55.803 0.003 0.000 0.863 859 Q CB -0.020 28.724 28.738 0.009 0.000 0.944 859 Q HN 0.387 nan 8.270 nan 0.000 0.465 860 A N 0.979 123.812 122.820 0.021 0.000 1.933 860 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 860 A C 1.879 179.477 177.584 0.022 0.000 1.175 860 A CA 1.749 53.805 52.037 0.032 0.000 0.628 860 A CB -0.708 18.341 19.000 0.082 0.000 0.814 860 A HN 0.691 nan 8.150 nan 0.000 0.444 861 E N -0.663 119.548 120.200 0.018 0.000 2.152 861 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 861 E C 1.826 178.430 176.600 0.006 0.000 0.983 861 E CA 1.159 57.567 56.400 0.012 0.000 0.818 861 E CB -0.417 29.287 29.700 0.007 0.000 0.758 861 E HN 0.591 nan 8.360 nan 0.000 0.467 862 M N 0.413 120.014 119.600 0.003 0.000 2.476 862 M HA -0.038 4.442 4.480 -0.000 0.000 0.262 862 M C 1.845 178.145 176.300 -0.000 0.000 1.079 862 M CA 1.054 56.355 55.300 0.002 0.000 1.104 862 M CB 0.095 32.699 32.600 0.007 0.000 1.409 862 M HN 0.084 nan 8.290 nan 0.000 0.467 863 E N 0.403 120.601 120.200 -0.003 0.000 2.086 863 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 863 E C 1.758 178.359 176.600 0.002 0.000 0.975 863 E CA 1.137 57.534 56.400 -0.006 0.000 0.813 863 E CB 0.060 29.753 29.700 -0.013 0.000 0.768 863 E HN 0.234 nan 8.360 nan 0.000 0.457 864 V N 0.323 120.242 119.914 0.008 0.000 2.446 864 V HA 0.015 4.135 4.120 -0.000 0.000 0.244 864 V C 1.427 177.525 176.094 0.006 0.000 1.039 864 V CA 0.853 63.160 62.300 0.011 0.000 1.045 864 V CB -0.183 31.650 31.823 0.018 0.000 0.681 864 V HN 0.188 nan 8.190 nan 0.000 0.459 865 L N 1.315 122.541 121.223 0.005 0.000 2.783 865 L HA 0.505 4.845 4.340 -0.000 0.000 0.235 865 L C 0.571 177.440 176.870 -0.001 0.000 1.260 865 L CA -0.403 54.439 54.840 0.002 0.000 1.184 865 L CB -0.047 42.014 42.059 0.003 0.000 1.472 865 L HN 0.250 nan 8.230 nan 0.000 0.426 866 A N 1.824 124.642 122.820 -0.003 0.000 2.280 866 A HA 0.654 4.974 4.320 -0.000 0.000 0.268 866 A C -1.960 175.618 177.584 -0.009 0.000 1.111 866 A CA -0.846 51.187 52.037 -0.007 0.000 0.814 866 A CB -0.225 18.770 19.000 -0.009 0.000 1.093 866 A HN 0.311 nan 8.150 nan 0.000 0.498 867 P HA 0.368 nan 4.420 nan 0.000 0.278 867 P C -1.132 176.160 177.300 -0.015 0.000 1.238 867 P CA -0.220 62.871 63.100 -0.015 0.000 0.794 867 P CB 1.011 32.699 31.700 -0.020 0.000 0.955 868 Q N 1.261 121.054 119.800 -0.012 0.000 2.282 868 Q HA 0.475 4.815 4.340 -0.000 0.000 0.260 868 Q C -1.502 174.491 176.000 -0.012 0.000 0.964 868 Q CA -0.736 55.061 55.803 -0.011 0.000 0.880 868 Q CB 1.402 30.135 28.738 -0.008 0.000 1.286 868 Q HN 0.232 nan 8.270 nan 0.000 0.445 869 V N 4.440 124.347 119.914 -0.012 0.000 2.495 869 V HA 0.696 4.816 4.120 -0.000 0.000 0.298 869 V C -1.002 175.087 176.094 -0.008 0.000 1.031 869 V CA -0.718 61.576 62.300 -0.011 0.000 0.871 869 V CB 1.843 33.658 31.823 -0.013 0.000 0.988 869 V HN 0.659 nan 8.190 nan 0.000 0.432 870 V N 6.920 126.830 119.914 -0.006 0.000 2.709 870 V HA 0.642 4.762 4.120 -0.000 0.000 0.308 870 V C -0.863 175.229 176.094 -0.003 0.000 1.062 870 V CA -0.413 61.885 62.300 -0.004 0.000 0.901 870 V CB 2.013 33.834 31.823 -0.003 0.000 1.003 870 V HN 0.745 nan 8.190 nan 0.000 0.425 871 L N 5.505 126.726 121.223 -0.002 0.000 2.322 871 L HA 1.006 5.346 4.340 -0.000 0.000 0.269 871 L C -0.086 176.784 176.870 -0.001 0.000 1.012 871 L CA -0.694 54.145 54.840 -0.001 0.000 0.815 871 L CB 1.897 43.956 42.059 -0.001 0.000 1.295 871 L HN 0.776 nan 8.230 nan 0.000 0.438 872 A N 1.518 124.338 122.820 -0.000 0.000 2.459 872 A HA 0.456 4.776 4.320 -0.000 0.000 0.296 872 A C -1.126 176.459 177.584 0.000 0.000 1.039 872 A CA -0.495 51.542 52.037 0.000 0.000 0.698 872 A CB 1.757 20.757 19.000 -0.000 0.000 1.261 872 A HN 0.700 nan 8.150 nan 0.000 0.405 873 Q N 0.769 120.569 119.800 0.001 0.000 2.286 873 Q HA 0.500 4.840 4.340 -0.000 0.000 0.257 873 Q C 0.510 176.511 176.000 0.001 0.000 0.941 873 Q CA 0.829 56.632 55.803 0.001 0.000 0.912 873 Q CB 0.842 29.581 28.738 0.001 0.000 1.192 873 Q HN 1.534 nan 8.270 nan 0.000 0.410 874 G N 2.190 110.991 108.800 0.001 0.000 4.047 874 G HA2 0.393 4.353 3.960 -0.000 0.000 0.230 874 G HA3 0.393 4.353 3.960 -0.000 0.000 0.230 874 G C -0.479 174.421 174.900 0.001 0.000 3.044 874 G CA -0.150 44.951 45.100 0.001 0.000 0.881 874 G HN 0.956 nan 8.290 nan 0.000 0.377 875 G N 0.000 108.801 108.800 0.001 0.000 5.446 875 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 875 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 875 G CA 0.000 nan 45.100 nan 0.000 0.502 875 G HN 0.000 nan 8.290 nan 0.000 0.925