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 3dko_1_A DATA FIRST_RESID 607 DATA SEQUENCE TYIDPETYED PNRAVHQFAK ELDASCIKIE RVIGAXEFGE VCSGRLKLPG DATA SEQUENCE KRDVAVAIKT LKVGYTEKQR RDFLCEASIM GQFDHPNVVH LEGVVTRGKP DATA SEQUENCE VMIVIEFMEN GALDAFLRKH DGQFTVIQLV GMLRGIAAGM RYLADMGYVH DATA SEQUENCE RDLAARNILV NSNLVCKVSD FGXXXXXXXX XXXXXXXXXX XXPVRWTAPE DATA SEQUENCE AIQYRKFTSA SDVWSYGIVM WEVMSYGERP YWDMSNQDVI KAIEEGYRLP DATA SEQUENCE APMDCPAGLH QLMLDCWQKE RAERPKFEQI VGILDKMIRN PNSAHH 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 607 T HA 0.000 nan 4.350 nan 0.000 0.228 607 T C 0.000 174.766 174.700 0.109 0.000 1.109 607 T CA 0.000 62.151 62.100 0.084 0.000 1.349 607 T CB 0.000 68.906 68.868 0.064 0.000 0.612 608 Y N 3.088 123.410 120.300 0.037 0.000 2.712 608 Y HA 0.494 4.884 4.550 -0.266 0.000 0.333 608 Y C -0.337 175.560 175.900 -0.005 0.000 1.225 608 Y CA -0.325 57.788 58.100 0.021 0.000 1.499 608 Y CB 0.189 38.757 38.460 0.181 0.000 1.288 608 Y HN 0.522 nan 8.280 nan 0.000 0.575 609 I N 6.272 126.350 120.570 -0.820 0.000 2.389 609 I HA 0.133 4.140 4.170 -0.270 0.000 0.288 609 I C -0.612 174.901 176.117 -1.006 0.000 0.999 609 I CA -1.020 59.891 61.300 -0.648 0.000 1.129 609 I CB 1.363 39.248 38.000 -0.191 0.000 1.288 609 I HN 0.546 nan 8.210 nan 0.000 0.444 610 D N 9.641 129.645 120.400 -0.659 0.000 2.363 610 D HA 0.053 4.531 4.640 -0.270 0.000 0.263 610 D C -1.384 174.867 176.300 -0.082 0.000 1.258 610 D CA -1.795 52.023 54.000 -0.303 0.000 0.907 610 D CB 1.257 42.026 40.800 -0.051 0.000 1.107 610 D HN 0.261 nan 8.370 nan 0.000 0.495 611 P HA -0.131 nan 4.420 nan 0.000 0.226 611 P C 0.554 178.008 177.300 0.257 0.000 1.146 611 P CA 0.867 64.126 63.100 0.266 0.000 0.773 611 P CB 0.346 32.110 31.700 0.106 0.000 0.772 612 E N -0.784 119.486 120.200 0.118 0.000 2.489 612 E HA -0.011 4.177 4.350 -0.270 0.000 0.193 612 E C 1.359 177.985 176.600 0.042 0.000 1.057 612 E CA 0.578 57.027 56.400 0.083 0.000 0.866 612 E CB -0.175 29.559 29.700 0.056 0.000 0.916 612 E HN 0.371 nan 8.360 nan 0.000 0.500 613 T N -1.942 112.604 114.554 -0.013 0.000 3.100 613 T HA -0.017 4.171 4.350 -0.270 0.000 0.253 613 T C 0.418 175.022 174.700 -0.160 0.000 1.118 613 T CA -0.066 61.969 62.100 -0.109 0.000 1.058 613 T CB -0.221 68.529 68.868 -0.196 0.000 0.953 613 T HN -0.061 nan 8.240 nan 0.000 0.515 614 Y N 1.793 122.090 120.300 -0.006 0.000 2.335 614 Y HA 0.493 4.880 4.550 -0.271 0.000 0.331 614 Y C 1.918 177.817 175.900 -0.002 0.000 1.094 614 Y CA -0.013 58.086 58.100 -0.003 0.000 1.253 614 Y CB 0.609 39.069 38.460 0.002 0.000 1.203 614 Y HN 0.231 nan 8.280 nan 0.000 0.508 615 E N 1.588 121.876 120.200 0.147 0.000 2.153 615 E HA -0.129 4.058 4.350 -0.270 0.000 0.194 615 E C -0.098 176.553 176.600 0.084 0.000 0.988 615 E CA 1.647 58.099 56.400 0.086 0.000 0.811 615 E CB -0.536 29.201 29.700 0.060 0.000 0.746 615 E HN 0.684 nan 8.360 nan 0.000 0.466 616 D N -1.463 118.998 120.400 0.102 0.000 2.492 616 D HA 0.291 4.768 4.640 -0.270 0.000 0.248 616 D C -2.111 174.207 176.300 0.031 0.000 1.101 616 D CA -2.483 51.550 54.000 0.055 0.000 0.840 616 D CB 1.849 42.670 40.800 0.036 0.000 1.209 616 D HN -0.043 nan 8.370 nan 0.000 0.524 617 P HA -0.139 nan 4.420 nan 0.000 0.221 617 P C 0.603 177.832 177.300 -0.117 0.000 1.150 617 P CA 0.675 63.761 63.100 -0.023 0.000 0.800 617 P CB 0.388 32.083 31.700 -0.009 0.000 0.787 618 N N 0.248 118.879 118.700 -0.116 0.000 2.223 618 N HA -0.148 4.430 4.740 -0.270 0.000 0.185 618 N C 2.190 177.524 175.510 -0.294 0.000 1.016 618 N CA 1.682 54.604 53.050 -0.214 0.000 0.863 618 N CB -0.865 37.576 38.487 -0.076 0.000 0.983 618 N HN 0.202 nan 8.380 nan 0.000 0.429 619 R N 1.342 121.732 120.500 -0.183 0.000 2.096 619 R HA 0.129 4.307 4.340 -0.270 0.000 0.235 619 R C 2.366 178.386 176.300 -0.467 0.000 1.127 619 R CA 1.546 57.510 56.100 -0.226 0.000 0.968 619 R CB -1.423 28.764 30.300 -0.187 0.000 0.861 619 R HN 0.375 nan 8.270 nan 0.000 0.440 620 A N 0.503 122.971 122.820 -0.585 0.000 1.902 620 A HA 0.019 4.177 4.320 -0.270 0.000 0.217 620 A C 2.591 180.003 177.584 -0.286 0.000 1.181 620 A CA 1.664 53.362 52.037 -0.566 0.000 0.623 620 A CB -0.487 18.312 19.000 -0.335 0.000 0.818 620 A HN 0.357 nan 8.150 nan 0.000 0.443 621 V N 0.049 119.776 119.914 -0.313 0.000 2.287 621 V HA -0.280 3.678 4.120 -0.270 0.000 0.248 621 V C 2.396 178.301 176.094 -0.314 0.000 1.053 621 V CA 2.186 64.296 62.300 -0.317 0.000 1.027 621 V CB -1.183 30.372 31.823 -0.447 0.000 0.646 621 V HN 0.673 nan 8.190 nan 0.000 0.447 622 H N -0.505 118.456 119.070 -0.182 0.000 2.495 622 H HA -0.078 4.316 4.556 -0.270 0.000 0.287 622 H C 2.266 177.443 175.328 -0.250 0.000 1.033 622 H CA 1.511 57.453 56.048 -0.177 0.000 1.307 622 H CB -0.041 29.631 29.762 -0.150 0.000 1.401 622 H HN 0.544 nan 8.280 nan 0.000 0.555 623 Q N -0.024 119.569 119.800 -0.344 0.000 2.083 623 Q HA -0.076 4.102 4.340 -0.270 0.000 0.198 623 Q C 0.743 176.389 176.000 -0.589 0.000 0.969 623 Q CA 1.111 56.548 55.803 -0.609 0.000 0.838 623 Q CB 0.229 28.307 28.738 -1.099 0.000 0.900 623 Q HN 0.286 nan 8.270 nan 0.000 0.436 624 F N -0.839 119.034 119.950 -0.128 0.000 2.678 624 F HA 0.435 4.802 4.527 -0.267 0.000 0.305 624 F C 0.127 175.855 175.800 -0.120 0.000 1.090 624 F CA -0.178 57.747 58.000 -0.125 0.000 1.272 624 F CB 0.960 39.861 39.000 -0.166 0.000 1.060 624 F HN -0.069 nan 8.300 nan 0.000 0.576 625 A N 1.022 123.851 122.820 0.015 0.000 2.357 625 A HA 0.395 4.553 4.320 -0.270 0.000 0.295 625 A C -0.284 177.291 177.584 -0.015 0.000 1.121 625 A CA -0.802 51.223 52.037 -0.021 0.000 0.742 625 A CB 0.707 19.674 19.000 -0.055 0.000 1.181 625 A HN 0.062 nan 8.150 nan 0.000 0.454 626 K N 2.305 122.696 120.400 -0.015 0.000 2.447 626 K HA 0.060 4.217 4.320 -0.270 0.000 0.281 626 K C -0.105 176.496 176.600 0.002 0.000 1.031 626 K CA 0.074 56.358 56.287 -0.005 0.000 1.019 626 K CB 0.405 32.901 32.500 -0.005 0.000 0.918 626 K HN 0.712 nan 8.250 nan 0.000 0.476 627 E N 4.382 124.592 120.200 0.016 0.000 2.366 627 E HA 0.080 4.267 4.350 -0.270 0.000 0.266 627 E C -0.890 175.715 176.600 0.008 0.000 1.015 627 E CA 0.027 56.439 56.400 0.021 0.000 0.906 627 E CB 0.413 30.127 29.700 0.023 0.000 0.979 627 E HN 0.429 nan 8.360 nan 0.000 0.443 628 L N 3.260 124.488 121.223 0.009 0.000 2.334 628 L HA 0.372 4.550 4.340 -0.270 0.000 0.272 628 L C -0.012 176.863 176.870 0.008 0.000 1.020 628 L CA -1.185 53.659 54.840 0.006 0.000 0.812 628 L CB 1.458 43.520 42.059 0.005 0.000 1.264 628 L HN 0.540 nan 8.230 nan 0.000 0.439 629 D N 0.946 121.350 120.400 0.005 0.000 2.343 629 D HA 0.249 4.727 4.640 -0.270 0.000 0.255 629 D C 0.813 177.117 176.300 0.007 0.000 1.187 629 D CA 0.142 54.145 54.000 0.005 0.000 0.875 629 D CB 1.806 42.608 40.800 0.002 0.000 1.136 629 D HN 0.587 nan 8.370 nan 0.000 0.469 630 A N 3.151 125.976 122.820 0.009 0.000 1.940 630 A HA -0.179 3.979 4.320 -0.270 0.000 0.219 630 A C 2.122 179.710 177.584 0.008 0.000 1.176 630 A CA 1.858 53.902 52.037 0.011 0.000 0.631 630 A CB -0.767 18.241 19.000 0.013 0.000 0.814 630 A HN 0.650 nan 8.150 nan 0.000 0.446 631 S N -1.607 114.096 115.700 0.005 0.000 2.507 631 S HA -0.112 4.196 4.470 -0.270 0.000 0.235 631 S C 1.436 176.037 174.600 0.002 0.000 0.988 631 S CA 1.139 59.341 58.200 0.003 0.000 0.944 631 S CB -1.044 62.157 63.200 0.002 0.000 0.762 631 S HN 0.528 nan 8.310 nan 0.000 0.526 632 C N 1.224 120.526 119.300 0.003 0.000 2.626 632 C HA 0.509 4.807 4.460 -0.270 0.000 0.266 632 C C 0.654 175.645 174.990 0.002 0.000 1.317 632 C CA -0.761 58.258 59.018 0.002 0.000 1.716 632 C CB -1.531 26.211 27.740 0.004 0.000 1.819 632 C HN 0.570 nan 8.230 nan 0.000 0.578 633 I N 1.379 121.950 120.570 0.002 0.000 2.378 633 I HA 0.278 4.286 4.170 -0.270 0.000 0.291 633 I C -0.040 176.075 176.117 -0.003 0.000 0.992 633 I CA -0.045 61.255 61.300 0.001 0.000 1.154 633 I CB 1.012 39.016 38.000 0.006 0.000 1.315 633 I HN -0.009 nan 8.210 nan 0.000 0.448 634 K N 7.000 127.393 120.400 -0.011 0.000 2.394 634 K HA 0.504 4.662 4.320 -0.270 0.000 0.260 634 K C -1.207 175.378 176.600 -0.024 0.000 0.967 634 K CA -0.745 55.533 56.287 -0.016 0.000 0.855 634 K CB 1.239 33.727 32.500 -0.020 0.000 1.101 634 K HN 0.417 nan 8.250 nan 0.000 0.433 635 I N 4.106 124.667 120.570 -0.016 0.000 2.395 635 I HA 0.070 4.078 4.170 -0.270 0.000 0.289 635 I C 1.032 177.134 176.117 -0.025 0.000 1.023 635 I CA 0.436 61.725 61.300 -0.018 0.000 1.350 635 I CB 1.473 39.472 38.000 -0.001 0.000 1.409 635 I HN 0.760 nan 8.210 nan 0.000 0.507 636 E N 5.462 125.638 120.200 -0.041 0.000 2.288 636 E HA 0.243 4.431 4.350 -0.270 0.000 0.200 636 E C -0.201 176.384 176.600 -0.026 0.000 0.880 636 E CA 0.068 56.444 56.400 -0.040 0.000 0.971 636 E CB 0.573 30.234 29.700 -0.066 0.000 0.954 636 E HN 0.517 nan 8.360 nan 0.000 0.489 637 R N 0.449 120.933 120.500 -0.027 0.000 2.707 637 R HA 0.513 4.691 4.340 -0.270 0.000 0.272 637 R C -0.964 175.345 176.300 0.015 0.000 1.011 637 R CA -0.758 55.341 56.100 -0.001 0.000 0.893 637 R CB 1.534 31.837 30.300 0.005 0.000 1.233 637 R HN -0.193 nan 8.270 nan 0.000 0.464 638 V N 3.364 123.295 119.914 0.028 0.000 2.508 638 V HA 0.127 4.085 4.120 -0.270 0.000 0.281 638 V C 1.380 177.507 176.094 0.055 0.000 1.041 638 V CA -0.034 62.291 62.300 0.042 0.000 1.016 638 V CB 0.864 32.709 31.823 0.038 0.000 0.984 638 V HN 0.834 nan 8.190 nan 0.000 0.478 639 I N 1.635 122.249 120.570 0.074 0.000 4.288 639 I HA 0.680 4.688 4.170 -0.270 0.000 0.331 639 I C 0.746 176.904 176.117 0.068 0.000 1.322 639 I CA 0.140 61.494 61.300 0.089 0.000 1.149 639 I CB 0.758 38.844 38.000 0.144 0.000 1.112 639 I HN 0.612 nan 8.210 nan 0.000 0.403 640 G N 1.043 109.881 108.800 0.063 0.000 2.698 640 G HA2 0.724 4.522 3.960 -0.270 0.000 0.293 640 G HA3 0.724 4.522 3.960 -0.270 0.000 0.293 640 G C -1.398 173.533 174.900 0.052 0.000 1.437 640 G CA -0.143 44.983 45.100 0.043 0.000 0.852 640 G HN 0.288 nan 8.290 nan 0.000 0.499 644 F N -1.564 118.451 119.950 0.109 0.000 2.549 644 F HA -0.130 4.234 4.527 -0.271 0.000 0.616 644 F C 1.236 177.030 175.800 -0.010 0.000 0.500 644 F CA 2.772 60.814 58.000 0.070 0.000 0.948 644 F CB -1.446 37.695 39.000 0.235 0.000 1.754 644 F HN 1.928 nan 8.300 nan 0.000 0.260 645 G N -0.956 107.967 108.800 0.206 0.000 2.356 645 G HA2 0.461 4.259 3.960 -0.270 0.000 0.281 645 G HA3 0.461 4.259 3.960 -0.270 0.000 0.281 645 G C -1.370 173.604 174.900 0.124 0.000 1.246 645 G CA -0.540 44.629 45.100 0.114 0.000 0.889 645 G HN 0.133 nan 8.290 nan 0.000 0.486 646 E N -0.950 119.308 120.200 0.096 0.000 2.349 646 E HA 0.502 4.690 4.350 -0.270 0.000 0.265 646 E C -0.627 176.046 176.600 0.122 0.000 1.064 646 E CA -0.421 56.035 56.400 0.093 0.000 0.886 646 E CB 2.137 31.876 29.700 0.065 0.000 1.036 646 E HN 0.228 nan 8.360 nan 0.000 0.413 647 V N 2.592 122.576 119.914 0.118 0.000 2.417 647 V HA 0.275 4.232 4.120 -0.270 0.000 0.291 647 V C -0.267 175.891 176.094 0.107 0.000 1.024 647 V CA -0.634 61.746 62.300 0.134 0.000 0.861 647 V CB 1.218 33.139 31.823 0.162 0.000 0.985 647 V HN 0.809 nan 8.190 nan 0.000 0.436 648 C N 2.847 122.205 119.300 0.098 0.000 2.779 648 C HA 0.828 5.126 4.460 -0.270 0.000 0.314 648 C C 0.520 175.537 174.990 0.044 0.000 1.231 648 C CA -0.758 58.296 59.018 0.061 0.000 1.652 648 C CB 2.071 29.833 27.740 0.037 0.000 2.198 648 C HN 0.939 nan 8.230 nan 0.000 0.483 649 S N 0.477 116.160 115.700 -0.028 0.000 2.651 649 S HA 0.970 5.278 4.470 -0.270 0.000 0.291 649 S C -0.171 174.309 174.600 -0.199 0.000 1.141 649 S CA 0.168 58.246 58.200 -0.203 0.000 1.027 649 S CB 1.761 64.688 63.200 -0.455 0.000 1.043 649 S HN 1.588 nan 8.310 nan 0.000 0.530 650 G N 0.594 109.236 108.800 -0.263 0.000 2.450 650 G HA2 0.601 4.398 3.960 -0.270 0.000 0.273 650 G HA3 0.601 4.398 3.960 -0.270 0.000 0.273 650 G C -1.756 173.055 174.900 -0.148 0.000 1.221 650 G CA -0.884 44.120 45.100 -0.160 0.000 0.900 650 G HN 1.057 nan 8.290 nan 0.000 0.483 651 R N -1.307 119.145 120.500 -0.079 0.000 2.771 651 R HA 0.821 4.999 4.340 -0.270 0.000 0.274 651 R C -1.954 174.332 176.300 -0.022 0.000 0.987 651 R CA -0.883 55.187 56.100 -0.051 0.000 0.908 651 R CB 2.144 32.418 30.300 -0.044 0.000 1.213 651 R HN 0.818 nan 8.270 nan 0.000 0.468 652 L N 1.194 122.413 121.223 -0.007 0.000 2.356 652 L HA 0.480 4.658 4.340 -0.270 0.000 0.277 652 L C -0.794 176.079 176.870 0.006 0.000 0.996 652 L CA -0.520 54.322 54.840 0.003 0.000 0.822 652 L CB 1.880 43.946 42.059 0.012 0.000 1.256 652 L HN 0.754 nan 8.230 nan 0.000 0.413 653 K N 5.188 125.590 120.400 0.004 0.000 2.276 653 K HA 0.534 4.692 4.320 -0.270 0.000 0.283 653 K C -1.406 175.199 176.600 0.008 0.000 1.044 653 K CA -0.354 55.936 56.287 0.005 0.000 0.944 653 K CB 0.482 32.983 32.500 0.003 0.000 1.012 653 K HN 0.707 nan 8.250 nan 0.000 0.472 654 L N 6.191 127.420 121.223 0.010 0.000 2.346 654 L HA 0.423 4.601 4.340 -0.270 0.000 0.276 654 L C -2.204 174.671 176.870 0.008 0.000 1.006 654 L CA -2.686 52.160 54.840 0.011 0.000 0.817 654 L CB 1.672 43.740 42.059 0.015 0.000 1.272 654 L HN 0.535 nan 8.230 nan 0.000 0.421 655 P HA 0.096 nan 4.420 nan 0.000 0.261 655 P C 0.885 178.187 177.300 0.004 0.000 1.203 655 P CA 0.704 63.806 63.100 0.004 0.000 0.767 655 P CB 0.832 32.535 31.700 0.004 0.000 0.785 656 G N 1.069 109.871 108.800 0.003 0.000 2.396 656 G HA2 -0.284 3.514 3.960 -0.270 0.000 0.242 656 G HA3 -0.284 3.514 3.960 -0.270 0.000 0.242 656 G C 0.503 175.405 174.900 0.003 0.000 1.069 656 G CA 0.466 45.567 45.100 0.003 0.000 0.633 656 G HN 0.875 nan 8.290 nan 0.000 0.517 657 K N 0.482 120.885 120.400 0.004 0.000 2.087 657 K HA 0.937 5.095 4.320 -0.270 0.000 0.255 657 K C 0.605 177.209 176.600 0.006 0.000 0.988 657 K CA 1.123 57.413 56.287 0.005 0.000 0.915 657 K CB 0.024 32.528 32.500 0.007 0.000 1.043 657 K HN 1.808 nan 8.250 nan 0.000 0.457 658 R N 1.698 122.202 120.500 0.006 0.000 2.784 658 R HA 0.188 4.366 4.340 -0.270 0.000 0.266 658 R C -0.149 176.157 176.300 0.009 0.000 1.044 658 R CA 0.269 56.373 56.100 0.007 0.000 1.151 658 R CB -0.541 29.764 30.300 0.008 0.000 1.037 658 R HN 0.903 nan 8.270 nan 0.000 0.478 659 D N 0.868 121.272 120.400 0.008 0.000 2.414 659 D HA 0.276 4.754 4.640 -0.270 0.000 0.242 659 D C 0.461 176.768 176.300 0.013 0.000 1.129 659 D CA 0.202 54.206 54.000 0.007 0.000 0.885 659 D CB 1.222 42.023 40.800 0.000 0.000 1.198 659 D HN 0.551 nan 8.370 nan 0.000 0.437 660 V N -1.388 118.537 119.914 0.018 0.000 2.630 660 V HA 0.754 4.711 4.120 -0.270 0.000 0.305 660 V C 0.138 176.248 176.094 0.026 0.000 1.046 660 V CA -1.284 61.035 62.300 0.031 0.000 0.934 660 V CB 1.435 33.287 31.823 0.047 0.000 1.003 660 V HN 0.574 nan 8.190 nan 0.000 0.451 661 A N 3.907 126.753 122.820 0.044 0.000 2.450 661 A HA 0.680 4.838 4.320 -0.270 0.000 0.255 661 A C 0.120 177.752 177.584 0.079 0.000 1.096 661 A CA 0.246 52.291 52.037 0.014 0.000 0.778 661 A CB 0.072 19.125 19.000 0.089 0.000 1.031 661 A HN 2.149 nan 8.150 nan 0.000 0.494 662 V N -0.737 119.171 119.914 -0.011 0.000 3.040 662 V HA 0.932 4.890 4.120 -0.270 0.000 0.312 662 V C 0.090 176.218 176.094 0.057 0.000 1.115 662 V CA -0.563 61.780 62.300 0.072 0.000 0.998 662 V CB 1.335 33.180 31.823 0.037 0.000 1.042 662 V HN 1.574 nan 8.190 nan 0.000 0.433 663 A N 2.991 125.924 122.820 0.189 0.000 2.306 663 A HA 0.921 5.079 4.320 -0.270 0.000 0.314 663 A C -0.596 177.053 177.584 0.108 0.000 1.164 663 A CA -0.633 51.521 52.037 0.195 0.000 0.822 663 A CB 0.537 19.708 19.000 0.285 0.000 1.130 663 A HN 0.933 nan 8.150 nan 0.000 0.496 664 I N 1.760 122.386 120.570 0.094 0.000 2.439 664 I HA 0.297 4.305 4.170 -0.270 0.000 0.283 664 I C -0.048 176.140 176.117 0.119 0.000 1.023 664 I CA -0.215 61.135 61.300 0.082 0.000 1.100 664 I CB 1.898 39.930 38.000 0.052 0.000 1.238 664 I HN 0.653 nan 8.210 nan 0.000 0.445 665 K N 5.366 125.854 120.400 0.146 0.000 2.253 665 K HA 0.479 4.637 4.320 -0.270 0.000 0.277 665 K C -0.193 176.598 176.600 0.319 0.000 1.053 665 K CA -0.362 56.060 56.287 0.226 0.000 0.892 665 K CB 0.924 33.540 32.500 0.193 0.000 1.102 665 K HN 0.703 nan 8.250 nan 0.000 0.469 666 T N 1.384 116.076 114.554 0.229 0.000 2.902 666 T HA 0.353 4.541 4.350 -0.270 0.000 0.283 666 T C -0.406 174.221 174.700 -0.122 0.000 1.009 666 T CA -1.022 61.131 62.100 0.088 0.000 1.051 666 T CB 1.189 70.083 68.868 0.042 0.000 0.999 666 T HN 0.361 nan 8.240 nan 0.000 0.474 667 L N 2.568 123.506 121.223 -0.475 0.000 2.259 667 L HA 0.429 4.607 4.340 -0.270 0.000 0.288 667 L C 0.473 177.204 176.870 -0.231 0.000 1.051 667 L CA -0.479 53.925 54.840 -0.728 0.000 0.824 667 L CB 0.259 41.512 42.059 -1.344 0.000 1.206 667 L HN 0.799 nan 8.230 nan 0.000 0.429 668 K N 3.239 123.597 120.400 -0.069 0.000 2.524 668 K HA 0.036 4.194 4.320 -0.270 0.000 0.279 668 K C -0.035 176.651 176.600 0.143 0.000 0.993 668 K CA -0.059 56.252 56.287 0.040 0.000 1.030 668 K CB 0.657 33.188 32.500 0.052 0.000 0.891 668 K HN 0.545 nan 8.250 nan 0.000 0.488 669 V N 3.915 123.899 119.914 0.117 0.000 3.178 669 V HA 0.180 4.138 4.120 -0.270 0.000 0.306 669 V C 1.164 177.284 176.094 0.043 0.000 1.107 669 V CA 1.803 64.162 62.300 0.098 0.000 1.195 669 V CB 0.583 32.420 31.823 0.025 0.000 0.993 669 V HN 1.115 nan 8.190 nan 0.000 0.493 670 G N 3.195 111.933 108.800 -0.102 0.000 2.141 670 G HA2 -0.260 3.537 3.960 -0.270 0.000 0.242 670 G HA3 -0.260 3.537 3.960 -0.270 0.000 0.242 670 G C -0.158 174.699 174.900 -0.071 0.000 0.982 670 G CA 0.387 45.425 45.100 -0.103 0.000 0.662 670 G HN 1.826 nan 8.290 nan 0.000 0.527 671 Y N 1.343 121.636 120.300 -0.011 0.000 2.357 671 Y HA 0.650 5.038 4.550 -0.269 0.000 0.340 671 Y C 0.965 176.869 175.900 0.006 0.000 1.260 671 Y CA -0.476 57.625 58.100 0.002 0.000 1.425 671 Y CB 0.156 38.604 38.460 -0.019 0.000 1.326 671 Y HN 0.405 nan 8.280 nan 0.000 0.580 672 T N -1.543 113.135 114.554 0.205 0.000 2.862 672 T HA 0.188 4.375 4.350 -0.270 0.000 0.276 672 T C 0.865 175.710 174.700 0.242 0.000 0.974 672 T CA -0.280 61.899 62.100 0.131 0.000 0.966 672 T CB 1.298 70.225 68.868 0.098 0.000 1.072 672 T HN 0.672 nan 8.240 nan 0.000 0.538 673 E N 0.592 120.879 120.200 0.145 0.000 2.058 673 E HA -0.125 4.063 4.350 -0.270 0.000 0.194 673 E C 2.838 179.512 176.600 0.123 0.000 0.997 673 E CA 1.964 58.449 56.400 0.141 0.000 0.801 673 E CB -1.340 28.410 29.700 0.083 0.000 0.746 673 E HN 0.840 nan 8.360 nan 0.000 0.450 674 K N 0.810 121.274 120.400 0.107 0.000 2.063 674 K HA -0.257 3.901 4.320 -0.270 0.000 0.208 674 K C 2.108 178.779 176.600 0.118 0.000 1.048 674 K CA 2.074 58.419 56.287 0.096 0.000 0.928 674 K CB -0.926 31.627 32.500 0.088 0.000 0.713 674 K HN 0.473 nan 8.250 nan 0.000 0.442 675 Q N -1.017 118.880 119.800 0.161 0.000 2.119 675 Q HA -0.068 4.110 4.340 -0.270 0.000 0.201 675 Q C 2.522 178.557 176.000 0.058 0.000 0.972 675 Q CA 1.226 57.149 55.803 0.201 0.000 0.847 675 Q CB -0.024 28.872 28.738 0.262 0.000 0.903 675 Q HN 0.598 nan 8.270 nan 0.000 0.433 676 R N 1.031 121.528 120.500 -0.005 0.000 2.073 676 R HA -0.183 3.995 4.340 -0.270 0.000 0.234 676 R C 2.341 178.595 176.300 -0.076 0.000 1.134 676 R CA 1.594 57.589 56.100 -0.174 0.000 0.952 676 R CB -0.136 30.091 30.300 -0.121 0.000 0.850 676 R HN 0.109 nan 8.270 nan 0.000 0.433 677 R N 0.569 121.059 120.500 -0.018 0.000 2.115 677 R HA -0.205 3.972 4.340 -0.270 0.000 0.239 677 R C 1.341 177.611 176.300 -0.050 0.000 1.133 677 R CA 2.601 58.687 56.100 -0.023 0.000 0.935 677 R CB -0.461 29.847 30.300 0.012 0.000 0.853 677 R HN 0.244 nan 8.270 nan 0.000 0.433 678 D N -0.540 119.847 120.400 -0.021 0.000 2.144 678 D HA -0.140 4.338 4.640 -0.270 0.000 0.200 678 D C 1.504 177.661 176.300 -0.239 0.000 0.978 678 D CA 1.338 55.327 54.000 -0.019 0.000 0.833 678 D CB -0.216 40.688 40.800 0.173 0.000 0.961 678 D HN 0.259 nan 8.370 nan 0.000 0.470 679 F N 0.935 120.446 119.950 -0.732 0.000 2.069 679 F HA -0.121 4.245 4.527 -0.269 0.000 0.298 679 F C 1.785 177.284 175.800 -0.502 0.000 1.113 679 F CA 1.326 58.679 58.000 -1.079 0.000 1.214 679 F CB -0.208 38.132 39.000 -1.100 0.000 0.978 679 F HN -0.086 nan 8.300 nan 0.000 0.474 680 L N -0.807 120.257 121.223 -0.265 0.000 2.291 680 L HA -0.205 3.973 4.340 -0.270 0.000 0.214 680 L C 2.733 179.455 176.870 -0.248 0.000 1.120 680 L CA 0.767 55.451 54.840 -0.259 0.000 0.799 680 L CB -0.865 41.118 42.059 -0.127 0.000 0.925 680 L HN 0.420 nan 8.230 nan 0.000 0.446 681 C N 0.613 119.796 119.300 -0.196 0.000 2.403 681 C HA -0.234 4.064 4.460 -0.270 0.000 0.279 681 C C 2.757 177.660 174.990 -0.145 0.000 1.269 681 C CA 1.659 60.600 59.018 -0.128 0.000 1.774 681 C CB -0.629 27.070 27.740 -0.068 0.000 1.993 681 C HN 0.631 nan 8.230 nan 0.000 0.496 682 E N 0.160 120.227 120.200 -0.220 0.000 2.077 682 E HA -0.161 4.027 4.350 -0.270 0.000 0.193 682 E C 2.203 178.671 176.600 -0.220 0.000 0.989 682 E CA 1.425 57.694 56.400 -0.218 0.000 0.800 682 E CB -0.228 29.291 29.700 -0.301 0.000 0.746 682 E HN 0.703 nan 8.360 nan 0.000 0.452 683 A N 0.370 123.040 122.820 -0.250 0.000 1.930 683 A HA -0.118 4.039 4.320 -0.270 0.000 0.217 683 A C 2.352 179.842 177.584 -0.157 0.000 1.175 683 A CA 1.558 53.473 52.037 -0.203 0.000 0.627 683 A CB -0.480 18.402 19.000 -0.196 0.000 0.815 683 A HN 0.288 nan 8.150 nan 0.000 0.443 684 S N -0.032 115.590 115.700 -0.129 0.000 2.383 684 S HA -0.137 4.171 4.470 -0.270 0.000 0.229 684 S C 1.760 176.232 174.600 -0.214 0.000 1.030 684 S CA 1.574 59.737 58.200 -0.061 0.000 1.002 684 S CB -0.483 62.702 63.200 -0.026 0.000 0.829 684 S HN 0.557 nan 8.310 nan 0.000 0.467 685 I N 1.259 121.710 120.570 -0.199 0.000 2.130 685 I HA -0.175 3.833 4.170 -0.270 0.000 0.234 685 I C 2.491 178.295 176.117 -0.523 0.000 1.067 685 I CA 1.148 62.297 61.300 -0.251 0.000 1.339 685 I CB -0.431 37.518 38.000 -0.085 0.000 1.073 685 I HN 0.219 nan 8.210 nan 0.000 0.405 686 M N 0.588 119.992 119.600 -0.326 0.000 2.108 686 M HA -0.215 4.102 4.480 -0.270 0.000 0.257 686 M C 2.177 178.290 176.300 -0.310 0.000 1.071 686 M CA 2.222 57.373 55.300 -0.249 0.000 1.093 686 M CB -1.050 31.459 32.600 -0.152 0.000 1.345 686 M HN 0.456 nan 8.290 nan 0.000 0.403 687 G N -0.749 107.886 108.800 -0.276 0.000 2.679 687 G HA2 -0.140 3.658 3.960 -0.270 0.000 0.212 687 G HA3 -0.140 3.658 3.960 -0.270 0.000 0.212 687 G C 1.266 176.055 174.900 -0.186 0.000 1.137 687 G CA 0.144 45.146 45.100 -0.164 0.000 0.787 687 G HN 0.546 nan 8.290 nan 0.000 0.534 688 Q N -0.824 118.659 119.800 -0.529 0.000 2.432 688 Q HA 0.135 4.312 4.340 -0.270 0.000 0.205 688 Q C -0.304 175.515 176.000 -0.300 0.000 0.945 688 Q CA 0.122 55.587 55.803 -0.564 0.000 0.924 688 Q CB 0.272 28.450 28.738 -0.933 0.000 1.016 688 Q HN 0.453 nan 8.270 nan 0.000 0.503 689 F N 0.329 120.307 119.950 0.048 0.000 2.425 689 F HA 0.369 4.739 4.527 -0.261 0.000 0.331 689 F C 0.027 175.896 175.800 0.116 0.000 1.085 689 F CA -1.943 56.158 58.000 0.169 0.000 1.028 689 F CB 1.129 40.211 39.000 0.138 0.000 1.177 689 F HN -0.250 nan 8.300 nan 0.000 0.487 690 D N 1.244 121.802 120.400 0.263 0.000 2.337 690 D HA 0.148 4.626 4.640 -0.270 0.000 0.238 690 D C -1.588 174.541 176.300 -0.284 0.000 1.331 690 D CA -0.062 53.957 54.000 0.032 0.000 0.967 690 D CB 0.187 41.040 40.800 0.088 0.000 1.382 690 D HN 0.594 nan 8.370 nan 0.000 0.549 691 H N 3.212 121.996 119.070 -0.477 0.000 3.038 691 H HA 0.293 4.690 4.556 -0.266 0.000 0.362 691 H C -2.180 172.961 175.328 -0.313 0.000 1.167 691 H CA -1.420 54.276 56.048 -0.586 0.000 1.197 691 H CB 2.763 31.859 29.762 -1.109 0.000 1.840 691 H HN 0.064 nan 8.280 nan 0.000 0.540 692 P HA -0.045 nan 4.420 nan 0.000 0.225 692 P C -0.097 177.137 177.300 -0.111 0.000 1.148 692 P CA 0.941 63.861 63.100 -0.299 0.000 0.779 692 P CB 0.361 31.854 31.700 -0.344 0.000 0.780 693 N N -0.857 117.901 118.700 0.097 0.000 2.328 693 N HA 0.182 4.760 4.740 -0.270 0.000 0.247 693 N C -0.906 174.618 175.510 0.024 0.000 1.165 693 N CA -0.141 52.960 53.050 0.085 0.000 0.873 693 N CB 0.786 39.340 38.487 0.111 0.000 1.125 693 N HN -0.095 nan 8.380 nan 0.000 0.513 694 V N 0.766 120.684 119.914 0.007 0.000 2.577 694 V HA 0.257 4.215 4.120 -0.270 0.000 0.303 694 V C -0.027 176.070 176.094 0.004 0.000 1.042 694 V CA -1.078 61.201 62.300 -0.034 0.000 0.872 694 V CB 2.221 33.997 31.823 -0.078 0.000 0.998 694 V HN -0.136 nan 8.190 nan 0.000 0.423 695 V N 4.561 124.473 119.914 -0.004 0.000 2.673 695 V HA 0.114 4.072 4.120 -0.270 0.000 0.303 695 V C 0.024 176.158 176.094 0.067 0.000 1.046 695 V CA 0.356 62.663 62.300 0.011 0.000 1.126 695 V CB 0.710 32.509 31.823 -0.040 0.000 0.934 695 V HN 1.006 nan 8.190 nan 0.000 0.487 696 H N 5.641 124.699 119.070 -0.021 0.000 2.517 696 H HA 0.498 4.891 4.556 -0.271 0.000 0.317 696 H C -0.567 174.756 175.328 -0.010 0.000 1.080 696 H CA -0.652 55.389 56.048 -0.010 0.000 1.301 696 H CB 1.412 31.164 29.762 -0.017 0.000 1.425 696 H HN 0.695 nan 8.280 nan 0.000 0.471 697 L N 5.109 126.028 121.223 -0.506 0.000 2.281 697 L HA 0.192 4.370 4.340 -0.270 0.000 0.285 697 L C 0.889 177.370 176.870 -0.648 0.000 1.074 697 L CA 0.250 54.833 54.840 -0.429 0.000 0.817 697 L CB 0.829 42.731 42.059 -0.262 0.000 1.168 697 L HN 0.776 nan 8.230 nan 0.000 0.434 698 E N 3.526 123.520 120.200 -0.345 0.000 2.051 698 E HA 0.235 4.423 4.350 -0.270 0.000 0.189 698 E C 0.711 177.242 176.600 -0.116 0.000 0.979 698 E CA 0.901 57.187 56.400 -0.189 0.000 0.803 698 E CB 0.212 29.881 29.700 -0.052 0.000 0.761 698 E HN 0.895 nan 8.360 nan 0.000 0.451 699 G N -0.567 108.174 108.800 -0.098 0.000 2.360 699 G HA2 0.333 4.131 3.960 -0.270 0.000 0.276 699 G HA3 0.333 4.131 3.960 -0.270 0.000 0.276 699 G C -1.334 173.536 174.900 -0.050 0.000 1.256 699 G CA -0.222 44.839 45.100 -0.065 0.000 0.890 699 G HN 0.212 nan 8.290 nan 0.000 0.486 700 V N -2.981 116.918 119.914 -0.025 0.000 3.114 700 V HA 0.900 4.858 4.120 -0.270 0.000 0.308 700 V C -0.830 175.274 176.094 0.017 0.000 1.168 700 V CA -1.083 61.212 62.300 -0.008 0.000 1.015 700 V CB 1.564 33.370 31.823 -0.027 0.000 1.050 700 V HN 1.146 nan 8.190 nan 0.000 0.433 701 V N 2.203 122.137 119.914 0.034 0.000 2.444 701 V HA 0.572 4.530 4.120 -0.270 0.000 0.294 701 V C 1.002 177.122 176.094 0.043 0.000 1.022 701 V CA 0.565 62.888 62.300 0.037 0.000 0.850 701 V CB 1.272 33.115 31.823 0.033 0.000 0.992 701 V HN 1.231 nan 8.190 nan 0.000 0.426 702 T N 1.320 115.906 114.554 0.053 0.000 2.964 702 T HA 0.363 4.551 4.350 -0.270 0.000 0.249 702 T C 0.691 175.433 174.700 0.069 0.000 1.000 702 T CA -0.146 61.988 62.100 0.057 0.000 0.992 702 T CB 0.566 69.489 68.868 0.093 0.000 1.087 702 T HN 0.397 nan 8.240 nan 0.000 0.489 703 R N -0.267 120.274 120.500 0.068 0.000 2.740 703 R HA 0.594 4.772 4.340 -0.270 0.000 0.273 703 R C 0.859 177.187 176.300 0.046 0.000 0.998 703 R CA -0.057 56.082 56.100 0.064 0.000 0.900 703 R CB 1.214 31.548 30.300 0.056 0.000 1.223 703 R HN 0.383 nan 8.270 nan 0.000 0.466 704 G N 0.912 109.738 108.800 0.044 0.000 2.267 704 G HA2 -0.261 3.537 3.960 -0.270 0.000 0.257 704 G HA3 -0.261 3.537 3.960 -0.270 0.000 0.257 704 G C 0.060 174.976 174.900 0.028 0.000 0.998 704 G CA 0.524 45.640 45.100 0.028 0.000 0.620 704 G HN 0.374 nan 8.290 nan 0.000 0.529 705 K N -0.009 120.413 120.400 0.037 0.000 2.495 705 K HA 0.549 4.707 4.320 -0.270 0.000 0.268 705 K C -2.920 173.707 176.600 0.045 0.000 1.008 705 K CA -1.945 54.362 56.287 0.033 0.000 0.882 705 K CB 1.170 33.685 32.500 0.025 0.000 1.443 705 K HN -0.049 nan 8.250 nan 0.000 0.447 706 P HA 0.028 nan 4.420 nan 0.000 0.262 706 P C -0.420 176.892 177.300 0.019 0.000 1.182 706 P CA -0.171 62.955 63.100 0.042 0.000 0.761 706 P CB 0.315 32.032 31.700 0.030 0.000 0.795 707 V N 5.511 125.413 119.914 -0.021 0.000 2.555 707 V HA 0.209 4.167 4.120 -0.270 0.000 0.286 707 V C 0.564 176.630 176.094 -0.046 0.000 1.044 707 V CA 0.707 62.959 62.300 -0.079 0.000 1.026 707 V CB -0.054 31.606 31.823 -0.271 0.000 0.981 707 V HN 0.537 nan 8.190 nan 0.000 0.480 708 M N 5.533 125.188 119.600 0.092 0.000 2.531 708 M HA 0.589 4.907 4.480 -0.270 0.000 0.286 708 M C -1.300 175.116 176.300 0.193 0.000 1.232 708 M CA -0.388 55.016 55.300 0.174 0.000 0.877 708 M CB 2.867 35.520 32.600 0.087 0.000 1.726 708 M HN 0.345 nan 8.290 nan 0.000 0.463 709 I N 2.039 122.710 120.570 0.168 0.000 2.378 709 I HA 0.513 4.521 4.170 -0.270 0.000 0.291 709 I C -0.936 175.184 176.117 0.006 0.000 0.992 709 I CA -1.005 60.287 61.300 -0.014 0.000 1.154 709 I CB 1.839 39.712 38.000 -0.213 0.000 1.315 709 I HN 0.291 nan 8.210 nan 0.000 0.448 710 V N 7.614 127.516 119.914 -0.020 0.000 2.409 710 V HA 0.521 4.479 4.120 -0.270 0.000 0.291 710 V C -0.099 175.976 176.094 -0.032 0.000 1.020 710 V CA -0.373 61.923 62.300 -0.006 0.000 0.848 710 V CB 1.621 33.444 31.823 -0.001 0.000 0.990 710 V HN 0.495 nan 8.190 nan 0.000 0.430 711 I N 3.376 123.948 120.570 0.003 0.000 2.785 711 I HA 0.408 4.416 4.170 -0.270 0.000 0.302 711 I C 0.319 176.476 176.117 0.066 0.000 1.069 711 I CA -0.852 60.446 61.300 -0.003 0.000 1.045 711 I CB 2.345 40.344 38.000 -0.001 0.000 1.236 711 I HN 0.796 nan 8.210 nan 0.000 0.429 712 E N 3.807 124.054 120.200 0.078 0.000 2.481 712 E HA -0.050 4.138 4.350 -0.270 0.000 0.263 712 E C -1.020 175.685 176.600 0.174 0.000 0.992 712 E CA -0.135 56.349 56.400 0.139 0.000 0.938 712 E CB 0.624 30.411 29.700 0.145 0.000 0.933 712 E HN 0.346 nan 8.360 nan 0.000 0.453 713 F N 4.081 124.048 119.950 0.029 0.000 2.427 713 F HA 0.248 4.614 4.527 -0.268 0.000 0.352 713 F C -0.397 175.413 175.800 0.017 0.000 1.100 713 F CA -0.975 57.041 58.000 0.028 0.000 1.191 713 F CB 0.949 39.966 39.000 0.027 0.000 1.128 713 F HN 0.424 nan 8.300 nan 0.000 0.533 714 M N 5.724 124.959 119.600 -0.609 0.000 2.006 714 M HA 0.107 4.425 4.480 -0.270 0.000 0.314 714 M C 0.991 176.776 176.300 -0.859 0.000 0.926 714 M CA -0.285 54.689 55.300 -0.543 0.000 0.906 714 M CB 0.856 33.307 32.600 -0.249 0.000 1.422 714 M HN 0.789 nan 8.290 nan 0.000 0.397 715 E N 2.693 122.371 120.200 -0.870 0.000 2.118 715 E HA -0.168 4.020 4.350 -0.270 0.000 0.195 715 E C 0.876 177.287 176.600 -0.315 0.000 0.992 715 E CA 1.875 57.871 56.400 -0.674 0.000 0.804 715 E CB 0.040 29.587 29.700 -0.255 0.000 0.741 715 E HN 0.705 nan 8.360 nan 0.000 0.458 716 N N 0.093 118.609 118.700 -0.307 0.000 2.398 716 N HA 0.188 4.766 4.740 -0.270 0.000 0.188 716 N C 1.082 176.505 175.510 -0.146 0.000 1.122 716 N CA 0.792 53.694 53.050 -0.247 0.000 0.866 716 N CB 0.405 38.486 38.487 -0.677 0.000 0.970 716 N HN 0.532 nan 8.380 nan 0.000 0.462 717 G N 1.016 109.730 108.800 -0.143 0.000 2.552 717 G HA2 -0.283 3.515 3.960 -0.270 0.000 0.265 717 G HA3 -0.283 3.515 3.960 -0.270 0.000 0.265 717 G C -0.148 174.769 174.900 0.028 0.000 1.234 717 G CA -0.055 45.033 45.100 -0.020 0.000 0.944 717 G HN 0.492 nan 8.290 nan 0.000 0.568 718 A N -0.785 122.092 122.820 0.095 0.000 2.401 718 A HA 0.609 4.767 4.320 -0.270 0.000 0.259 718 A C 1.473 179.148 177.584 0.151 0.000 1.103 718 A CA 0.683 52.804 52.037 0.140 0.000 0.789 718 A CB 0.960 20.024 19.000 0.107 0.000 1.035 718 A HN 1.989 nan 8.150 nan 0.000 0.491 719 L N 2.045 123.348 121.223 0.134 0.000 2.083 719 L HA -0.144 4.034 4.340 -0.270 0.000 0.209 719 L C 2.148 179.156 176.870 0.230 0.000 1.083 719 L CA 2.855 57.796 54.840 0.169 0.000 0.752 719 L CB -0.662 41.450 42.059 0.089 0.000 0.899 719 L HN 0.899 nan 8.230 nan 0.000 0.433 720 D N -0.300 120.209 120.400 0.182 0.000 2.097 720 D HA -0.218 4.260 4.640 -0.270 0.000 0.195 720 D C 1.897 178.313 176.300 0.193 0.000 0.989 720 D CA 1.530 55.640 54.000 0.183 0.000 0.827 720 D CB -0.577 40.329 40.800 0.176 0.000 0.966 720 D HN 0.404 nan 8.370 nan 0.000 0.456 721 A N 0.049 122.979 122.820 0.183 0.000 1.930 721 A HA -0.040 4.118 4.320 -0.270 0.000 0.217 721 A C 2.130 179.854 177.584 0.233 0.000 1.175 721 A CA 1.144 53.282 52.037 0.168 0.000 0.627 721 A CB -1.172 17.905 19.000 0.128 0.000 0.815 721 A HN 0.273 nan 8.150 nan 0.000 0.443 722 F N 0.725 120.767 119.950 0.154 0.000 2.102 722 F HA -0.141 4.223 4.527 -0.273 0.000 0.298 722 F C 1.866 177.886 175.800 0.367 0.000 1.105 722 F CA 1.709 59.859 58.000 0.250 0.000 1.239 722 F CB -0.290 38.823 39.000 0.187 0.000 0.991 722 F HN 0.138 nan 8.300 nan 0.000 0.474 723 L N -0.166 121.224 121.223 0.278 0.000 2.093 723 L HA -0.175 4.002 4.340 -0.270 0.000 0.208 723 L C 2.670 179.684 176.870 0.239 0.000 1.085 723 L CA 1.257 56.267 54.840 0.283 0.000 0.755 723 L CB -0.642 41.578 42.059 0.268 0.000 0.904 723 L HN 0.051 nan 8.230 nan 0.000 0.435 724 R N 0.046 120.642 120.500 0.159 0.000 2.096 724 R HA -0.178 4.000 4.340 -0.270 0.000 0.235 724 R C 2.304 178.591 176.300 -0.022 0.000 1.127 724 R CA 1.114 57.266 56.100 0.086 0.000 0.968 724 R CB -0.195 30.156 30.300 0.086 0.000 0.861 724 R HN 0.266 nan 8.270 nan 0.000 0.440 725 K N 0.120 120.476 120.400 -0.074 0.000 2.217 725 K HA -0.118 4.040 4.320 -0.270 0.000 0.202 725 K C 0.238 176.534 176.600 -0.506 0.000 1.051 725 K CA 1.250 57.376 56.287 -0.269 0.000 0.952 725 K CB 0.172 32.503 32.500 -0.282 0.000 0.736 725 K HN 0.316 nan 8.250 nan 0.000 0.453 726 H N 0.122 119.065 119.070 -0.212 0.000 2.481 726 H HA 0.131 4.525 4.556 -0.270 0.000 0.273 726 H C -1.087 174.031 175.328 -0.351 0.000 1.145 726 H CA -0.694 55.163 56.048 -0.318 0.000 0.964 726 H CB 0.298 29.776 29.762 -0.473 0.000 1.722 726 H HN 0.092 nan 8.280 nan 0.000 0.573 727 D N 0.736 120.963 120.400 -0.288 0.000 2.520 727 D HA 0.035 4.513 4.640 -0.270 0.000 0.243 727 D C 1.427 177.212 176.300 -0.858 0.000 1.160 727 D CA 1.805 55.435 54.000 -0.615 0.000 0.877 727 D CB 0.270 40.875 40.800 -0.325 0.000 1.150 727 D HN 0.727 nan 8.370 nan 0.000 0.494 728 G N 3.717 111.523 108.800 -1.655 0.000 2.159 728 G HA2 -0.340 3.457 3.960 -0.270 0.000 0.256 728 G HA3 -0.340 3.457 3.960 -0.270 0.000 0.256 728 G C 0.894 175.549 174.900 -0.409 0.000 0.977 728 G CA 0.596 45.202 45.100 -0.823 0.000 0.652 728 G HN 0.590 nan 8.290 nan 0.000 0.531 729 Q N -1.277 118.249 119.800 -0.457 0.000 2.356 729 Q HA 0.366 4.544 4.340 -0.270 0.000 0.205 729 Q C -0.048 175.674 176.000 -0.464 0.000 0.901 729 Q CA 0.194 55.712 55.803 -0.475 0.000 0.938 729 Q CB 0.397 28.738 28.738 -0.663 0.000 1.081 729 Q HN 0.520 nan 8.270 nan 0.000 0.517 730 F N 0.702 120.780 119.950 0.214 0.000 2.469 730 F HA 0.237 4.603 4.527 -0.267 0.000 0.332 730 F C 0.897 176.780 175.800 0.139 0.000 1.103 730 F CA -1.307 56.791 58.000 0.163 0.000 0.979 730 F CB 1.127 40.218 39.000 0.151 0.000 1.137 730 F HN -0.185 nan 8.300 nan 0.000 0.463 731 T N -1.209 113.507 114.554 0.269 0.000 2.813 731 T HA 0.207 4.395 4.350 -0.270 0.000 0.297 731 T C 1.234 176.012 174.700 0.130 0.000 1.036 731 T CA -0.745 61.452 62.100 0.162 0.000 1.044 731 T CB 0.890 69.827 68.868 0.115 0.000 0.993 731 T HN 0.344 nan 8.240 nan 0.000 0.535 732 V N 1.496 121.459 119.914 0.082 0.000 2.282 732 V HA -0.190 3.768 4.120 -0.270 0.000 0.249 732 V C 2.896 179.001 176.094 0.017 0.000 1.057 732 V CA 2.059 64.379 62.300 0.033 0.000 1.032 732 V CB -1.069 30.762 31.823 0.012 0.000 0.645 732 V HN 0.849 nan 8.190 nan 0.000 0.447 733 I N -0.779 119.810 120.570 0.031 0.000 2.264 733 I HA -0.295 3.713 4.170 -0.270 0.000 0.248 733 I C 2.481 178.605 176.117 0.012 0.000 1.111 733 I CA 1.986 63.298 61.300 0.019 0.000 1.382 733 I CB -0.726 37.290 38.000 0.028 0.000 1.060 733 I HN 0.569 nan 8.210 nan 0.000 0.418 734 Q N -0.183 119.638 119.800 0.036 0.000 2.050 734 Q HA -0.190 3.988 4.340 -0.270 0.000 0.202 734 Q C 2.318 178.280 176.000 -0.063 0.000 0.980 734 Q CA 2.108 57.917 55.803 0.010 0.000 0.840 734 Q CB -0.277 28.521 28.738 0.100 0.000 0.898 734 Q HN 0.627 nan 8.270 nan 0.000 0.424 735 L N -0.232 120.963 121.223 -0.046 0.000 2.083 735 L HA -0.171 4.007 4.340 -0.270 0.000 0.209 735 L C 2.309 179.126 176.870 -0.087 0.000 1.083 735 L CA 0.645 55.421 54.840 -0.107 0.000 0.752 735 L CB -0.385 41.603 42.059 -0.118 0.000 0.899 735 L HN 0.092 nan 8.230 nan 0.000 0.433 736 V N 0.138 120.020 119.914 -0.054 0.000 2.427 736 V HA -0.171 3.787 4.120 -0.270 0.000 0.248 736 V C 2.629 178.709 176.094 -0.025 0.000 1.051 736 V CA 1.897 64.175 62.300 -0.035 0.000 1.048 736 V CB -1.159 30.648 31.823 -0.027 0.000 0.666 736 V HN 0.560 nan 8.190 nan 0.000 0.456 737 G N -0.539 108.241 108.800 -0.033 0.000 2.442 737 G HA2 -0.281 3.517 3.960 -0.270 0.000 0.219 737 G HA3 -0.281 3.517 3.960 -0.270 0.000 0.219 737 G C 1.611 176.485 174.900 -0.043 0.000 1.141 737 G CA 1.154 46.235 45.100 -0.033 0.000 0.763 737 G HN 0.430 nan 8.290 nan 0.000 0.554 738 M N -0.151 119.404 119.600 -0.074 0.000 2.086 738 M HA 0.063 4.381 4.480 -0.270 0.000 0.261 738 M C 2.590 178.872 176.300 -0.029 0.000 1.067 738 M CA 1.134 56.386 55.300 -0.081 0.000 1.116 738 M CB -0.435 32.086 32.600 -0.132 0.000 1.348 738 M HN 0.131 nan 8.290 nan 0.000 0.407 739 L N -0.711 120.505 121.223 -0.013 0.000 2.083 739 L HA -0.201 3.977 4.340 -0.270 0.000 0.209 739 L C 2.814 179.777 176.870 0.155 0.000 1.083 739 L CA 0.969 55.850 54.840 0.069 0.000 0.752 739 L CB -0.746 41.335 42.059 0.037 0.000 0.899 739 L HN 0.331 nan 8.230 nan 0.000 0.433 740 R N 0.643 121.188 120.500 0.075 0.000 2.081 740 R HA -0.136 4.042 4.340 -0.270 0.000 0.235 740 R C 2.152 178.476 176.300 0.041 0.000 1.131 740 R CA 1.685 57.818 56.100 0.056 0.000 0.960 740 R CB -0.710 29.604 30.300 0.023 0.000 0.856 740 R HN 0.402 nan 8.270 nan 0.000 0.436 741 G N 1.285 110.098 108.800 0.022 0.000 2.459 741 G HA2 -0.238 3.560 3.960 -0.270 0.000 0.217 741 G HA3 -0.238 3.560 3.960 -0.270 0.000 0.217 741 G C 1.700 176.609 174.900 0.014 0.000 1.183 741 G CA 0.959 46.066 45.100 0.011 0.000 0.776 741 G HN 0.321 nan 8.290 nan 0.000 0.552 742 I N 1.561 122.157 120.570 0.042 0.000 2.163 742 I HA -0.230 3.778 4.170 -0.270 0.000 0.243 742 I C 3.292 179.415 176.117 0.010 0.000 1.085 742 I CA 1.158 62.494 61.300 0.060 0.000 1.347 742 I CB -0.265 37.829 38.000 0.157 0.000 1.044 742 I HN 0.247 nan 8.210 nan 0.000 0.408 743 A N 0.603 123.455 122.820 0.054 0.000 1.933 743 A HA -0.116 4.042 4.320 -0.270 0.000 0.218 743 A C 2.525 179.993 177.584 -0.193 0.000 1.175 743 A CA 1.782 53.720 52.037 -0.166 0.000 0.628 743 A CB -0.748 18.175 19.000 -0.128 0.000 0.814 743 A HN 0.446 nan 8.150 nan 0.000 0.444 744 A N -0.496 122.267 122.820 -0.096 0.000 1.930 744 A HA 0.190 4.348 4.320 -0.270 0.000 0.217 744 A C 2.380 179.797 177.584 -0.277 0.000 1.175 744 A CA 1.738 53.727 52.037 -0.081 0.000 0.627 744 A CB -1.276 17.768 19.000 0.073 0.000 0.815 744 A HN 0.669 nan 8.150 nan 0.000 0.443 745 G N -0.722 107.924 108.800 -0.257 0.000 2.421 745 G HA2 -0.196 3.602 3.960 -0.270 0.000 0.216 745 G HA3 -0.196 3.602 3.960 -0.270 0.000 0.216 745 G C 1.489 176.142 174.900 -0.412 0.000 1.171 745 G CA 1.299 46.180 45.100 -0.366 0.000 0.775 745 G HN 0.322 nan 8.290 nan 0.000 0.543 746 M N 0.204 119.493 119.600 -0.518 0.000 2.175 746 M HA 0.050 4.367 4.480 -0.270 0.000 0.264 746 M C 2.365 178.208 176.300 -0.762 0.000 1.063 746 M CA 0.918 55.704 55.300 -0.857 0.000 1.119 746 M CB -0.992 30.585 32.600 -1.705 0.000 1.377 746 M HN 0.312 nan 8.290 nan 0.000 0.415 747 R N -0.642 119.553 120.500 -0.508 0.000 2.081 747 R HA -0.223 3.955 4.340 -0.270 0.000 0.235 747 R C 2.327 178.523 176.300 -0.174 0.000 1.131 747 R CA 1.581 57.568 56.100 -0.188 0.000 0.960 747 R CB -0.493 29.766 30.300 -0.069 0.000 0.856 747 R HN 0.341 nan 8.270 nan 0.000 0.436 748 Y N 1.167 121.230 120.300 -0.395 0.000 2.114 748 Y HA -0.205 4.180 4.550 -0.275 0.000 0.284 748 Y C 1.884 177.608 175.900 -0.294 0.000 1.143 748 Y CA 1.853 59.731 58.100 -0.370 0.000 1.135 748 Y CB -0.349 37.699 38.460 -0.687 0.000 0.980 748 Y HN 0.026 nan 8.280 nan 0.000 0.499 749 L N -0.157 120.826 121.223 -0.399 0.000 2.046 749 L HA -0.211 3.967 4.340 -0.270 0.000 0.208 749 L C 2.828 179.539 176.870 -0.264 0.000 1.077 749 L CA 1.166 55.734 54.840 -0.452 0.000 0.747 749 L CB -1.063 40.791 42.059 -0.342 0.000 0.896 749 L HN 0.370 nan 8.230 nan 0.000 0.432 750 A N -0.097 122.611 122.820 -0.187 0.000 1.908 750 A HA -0.247 3.910 4.320 -0.270 0.000 0.218 750 A C 1.895 179.444 177.584 -0.059 0.000 1.181 750 A CA 2.116 54.125 52.037 -0.047 0.000 0.627 750 A CB -0.549 18.514 19.000 0.105 0.000 0.818 750 A HN 0.350 nan 8.150 nan 0.000 0.445 751 D N -0.728 119.600 120.400 -0.119 0.000 2.219 751 D HA -0.078 4.400 4.640 -0.270 0.000 0.205 751 D C 1.731 177.961 176.300 -0.118 0.000 0.970 751 D CA 0.846 54.785 54.000 -0.102 0.000 0.851 751 D CB -0.201 40.534 40.800 -0.108 0.000 0.943 751 D HN 0.283 nan 8.370 nan 0.000 0.488 752 M N -0.880 118.595 119.600 -0.208 0.000 2.619 752 M HA 0.126 4.444 4.480 -0.270 0.000 0.251 752 M C 1.212 177.551 176.300 0.067 0.000 1.106 752 M CA 0.608 55.845 55.300 -0.106 0.000 1.086 752 M CB -0.204 32.281 32.600 -0.192 0.000 1.465 752 M HN 0.145 nan 8.290 nan 0.000 0.506 753 G N 0.580 109.406 108.800 0.043 0.000 2.136 753 G HA2 -0.305 3.493 3.960 -0.270 0.000 0.242 753 G HA3 -0.305 3.493 3.960 -0.270 0.000 0.242 753 G C -0.212 174.767 174.900 0.132 0.000 0.989 753 G CA -0.063 45.098 45.100 0.102 0.000 0.682 753 G HN 0.531 nan 8.290 nan 0.000 0.522 754 Y N 0.911 121.145 120.300 -0.111 0.000 2.350 754 Y HA 0.543 4.929 4.550 -0.273 0.000 0.340 754 Y C 0.243 176.040 175.900 -0.172 0.000 1.006 754 Y CA -0.843 57.084 58.100 -0.288 0.000 1.166 754 Y CB 1.406 39.569 38.460 -0.494 0.000 1.168 754 Y HN 0.144 nan 8.280 nan 0.000 0.502 755 V N 7.152 126.666 119.914 -0.666 0.000 2.370 755 V HA 0.060 4.018 4.120 -0.270 0.000 0.279 755 V C 1.128 176.800 176.094 -0.703 0.000 1.029 755 V CA -0.440 61.610 62.300 -0.416 0.000 0.870 755 V CB 0.898 32.622 31.823 -0.165 0.000 0.984 755 V HN 0.919 nan 8.190 nan 0.000 0.451 756 H N 5.332 124.165 119.070 -0.395 0.000 2.299 756 H HA -0.036 4.360 4.556 -0.266 0.000 0.302 756 H C 1.597 176.834 175.328 -0.150 0.000 1.078 756 H CA 2.259 58.172 56.048 -0.226 0.000 1.323 756 H CB 0.381 30.140 29.762 -0.006 0.000 1.381 756 H HN 0.737 nan 8.280 nan 0.000 0.498 757 R N -1.114 119.489 120.500 0.171 0.000 3.590 757 R HA -0.174 4.004 4.340 -0.270 0.000 0.463 757 R C -0.295 176.154 176.300 0.249 0.000 0.657 757 R CA 1.340 57.528 56.100 0.147 0.000 1.512 757 R CB -1.482 28.654 30.300 -0.274 0.000 2.154 757 R HN 0.350 nan 8.270 nan 0.000 0.409 758 D N 0.443 121.084 120.400 0.403 0.000 2.908 758 D HA 0.163 4.641 4.640 -0.270 0.000 0.361 758 D C -1.056 175.358 176.300 0.189 0.000 1.416 758 D CA -0.424 53.737 54.000 0.269 0.000 0.796 758 D CB 0.404 41.289 40.800 0.142 0.000 1.185 758 D HN 0.046 nan 8.370 nan 0.000 0.451 759 L N 1.667 122.942 121.223 0.086 0.000 2.477 759 L HA 0.615 4.793 4.340 -0.270 0.000 0.272 759 L C -0.558 176.296 176.870 -0.027 0.000 1.157 759 L CA 0.243 54.981 54.840 -0.171 0.000 0.889 759 L CB 0.268 42.289 42.059 -0.062 0.000 1.158 759 L HN 0.220 nan 8.230 nan 0.000 0.473 760 A N 3.994 126.739 122.820 -0.125 0.000 2.594 760 A HA 0.678 4.836 4.320 -0.270 0.000 0.296 760 A C 0.448 178.005 177.584 -0.046 0.000 1.061 760 A CA -0.163 51.749 52.037 -0.208 0.000 0.689 760 A CB 0.520 19.015 19.000 -0.842 0.000 1.280 760 A HN 1.074 nan 8.150 nan 0.000 0.406 761 A N 1.186 124.063 122.820 0.096 0.000 1.978 761 A HA -0.150 4.008 4.320 -0.270 0.000 0.220 761 A C 1.955 179.593 177.584 0.090 0.000 1.170 761 A CA 1.965 54.064 52.037 0.104 0.000 0.636 761 A CB -0.587 18.509 19.000 0.161 0.000 0.810 761 A HN 1.121 nan 8.150 nan 0.000 0.448 762 R N -0.841 119.694 120.500 0.058 0.000 2.193 762 R HA -0.053 4.125 4.340 -0.270 0.000 0.229 762 R C 0.330 176.753 176.300 0.205 0.000 1.110 762 R CA 1.564 57.714 56.100 0.084 0.000 0.988 762 R CB -0.463 29.838 30.300 0.002 0.000 0.871 762 R HN 0.317 nan 8.270 nan 0.000 0.458 763 N N 0.530 119.299 118.700 0.115 0.000 2.251 763 N HA 0.166 4.744 4.740 -0.270 0.000 0.217 763 N C -0.752 174.778 175.510 0.033 0.000 1.124 763 N CA 0.124 53.247 53.050 0.122 0.000 0.843 763 N CB 0.565 39.088 38.487 0.059 0.000 1.024 763 N HN 0.142 nan 8.380 nan 0.000 0.501 764 I N 1.425 122.032 120.570 0.063 0.000 2.404 764 I HA 0.356 4.363 4.170 -0.270 0.000 0.293 764 I C 0.184 176.329 176.117 0.046 0.000 0.992 764 I CA -0.639 60.670 61.300 0.017 0.000 1.149 764 I CB 1.552 39.552 38.000 0.000 0.000 1.315 764 I HN -0.231 nan 8.210 nan 0.000 0.446 765 L N 5.875 127.095 121.223 -0.005 0.000 2.334 765 L HA 0.659 4.837 4.340 -0.270 0.000 0.275 765 L C -0.481 176.323 176.870 -0.110 0.000 1.036 765 L CA -0.929 53.898 54.840 -0.021 0.000 0.807 765 L CB 2.169 44.212 42.059 -0.026 0.000 1.231 765 L HN 0.222 nan 8.230 nan 0.000 0.438 766 V N 1.568 121.366 119.914 -0.193 0.000 2.540 766 V HA 0.375 4.333 4.120 -0.270 0.000 0.302 766 V C -0.334 175.556 176.094 -0.339 0.000 1.035 766 V CA -0.902 61.207 62.300 -0.318 0.000 0.873 766 V CB 1.744 33.223 31.823 -0.574 0.000 0.992 766 V HN 0.891 nan 8.190 nan 0.000 0.428 767 N N 2.383 120.913 118.700 -0.283 0.000 2.491 767 N HA 0.240 4.818 4.740 -0.270 0.000 0.279 767 N C 1.148 176.520 175.510 -0.231 0.000 1.236 767 N CA -0.170 52.730 53.050 -0.250 0.000 0.982 767 N CB 0.626 39.010 38.487 -0.171 0.000 1.194 767 N HN 0.463 nan 8.380 nan 0.000 0.582 768 S N -0.321 115.287 115.700 -0.153 0.000 2.402 768 S HA -0.225 4.083 4.470 -0.270 0.000 0.233 768 S C 0.923 175.481 174.600 -0.069 0.000 1.030 768 S CA 1.473 59.621 58.200 -0.086 0.000 1.003 768 S CB -0.923 62.262 63.200 -0.025 0.000 0.813 768 S HN 0.742 nan 8.310 nan 0.000 0.477 769 N N 1.335 119.987 118.700 -0.079 0.000 2.383 769 N HA 0.392 4.970 4.740 -0.270 0.000 0.192 769 N C -0.038 175.420 175.510 -0.087 0.000 1.141 769 N CA 0.154 53.168 53.050 -0.060 0.000 0.851 769 N CB -0.150 38.307 38.487 -0.050 0.000 0.976 769 N HN 0.228 nan 8.380 nan 0.000 0.465 770 L N -1.451 119.683 121.223 -0.149 0.000 4.560 770 L HA -0.199 3.978 4.340 -0.270 0.000 0.415 770 L C -0.627 176.133 176.870 -0.184 0.000 1.123 770 L CA -0.161 54.556 54.840 -0.205 0.000 0.991 770 L CB -2.086 39.877 42.059 -0.160 0.000 2.127 770 L HN -0.023 nan 8.230 nan 0.000 0.765 771 V N 0.381 120.204 119.914 -0.153 0.000 2.508 771 V HA 0.075 4.033 4.120 -0.270 0.000 0.281 771 V C 0.856 176.867 176.094 -0.138 0.000 1.041 771 V CA 0.035 62.261 62.300 -0.124 0.000 1.016 771 V CB 1.260 33.022 31.823 -0.101 0.000 0.984 771 V HN 0.318 nan 8.190 nan 0.000 0.478 772 C N 6.240 125.474 119.300 -0.110 0.000 2.341 772 C HA 0.590 4.887 4.460 -0.270 0.000 0.338 772 C C 0.263 175.211 174.990 -0.069 0.000 1.257 772 C CA -1.068 57.892 59.018 -0.097 0.000 1.883 772 C CB 0.230 27.922 27.740 -0.080 0.000 2.334 772 C HN 0.845 nan 8.230 nan 0.000 0.524 773 K N 2.267 122.626 120.400 -0.069 0.000 2.443 773 K HA 0.499 4.657 4.320 -0.270 0.000 0.252 773 K C -1.145 175.419 176.600 -0.061 0.000 0.933 773 K CA -0.604 55.648 56.287 -0.058 0.000 0.792 773 K CB 2.027 34.493 32.500 -0.057 0.000 1.185 773 K HN 0.401 nan 8.250 nan 0.000 0.425 774 V N 2.656 122.530 119.914 -0.067 0.000 2.599 774 V HA 0.055 4.013 4.120 -0.270 0.000 0.300 774 V C 0.112 176.178 176.094 -0.046 0.000 1.034 774 V CA 0.533 62.792 62.300 -0.070 0.000 1.115 774 V CB 0.726 32.492 31.823 -0.096 0.000 0.934 774 V HN 0.847 nan 8.190 nan 0.000 0.485 775 S N 2.804 118.484 115.700 -0.034 0.000 2.840 775 S HA 0.685 4.992 4.470 -0.270 0.000 0.307 775 S C -1.187 173.401 174.600 -0.021 0.000 1.180 775 S CA -0.784 57.348 58.200 -0.114 0.000 0.846 775 S CB 2.181 65.199 63.200 -0.304 0.000 1.233 775 S HN 0.802 nan 8.310 nan 0.000 0.548 776 D N -0.537 119.711 120.400 -0.254 0.000 2.804 776 D HA 0.370 4.848 4.640 -0.270 0.000 0.209 776 D C -1.300 174.833 176.300 -0.279 0.000 1.314 776 D CA -0.437 53.475 54.000 -0.147 0.000 0.894 776 D CB 0.669 41.399 40.800 -0.117 0.000 1.615 776 D HN 0.293 nan 8.370 nan 0.000 0.571 777 F N 1.955 121.927 119.950 0.037 0.000 2.727 777 F HA 0.417 4.782 4.527 -0.271 0.000 0.302 777 F C 1.746 177.562 175.800 0.027 0.000 1.097 777 F CA 0.765 58.782 58.000 0.029 0.000 1.330 777 F CB 0.184 39.197 39.000 0.021 0.000 1.084 777 F HN 0.615 nan 8.300 nan 0.000 0.578 800 V N 1.638 121.676 119.914 0.206 0.000 2.317 800 V HA -0.307 3.651 4.120 -0.270 0.000 0.251 800 V C 2.724 178.832 176.094 0.023 0.000 1.065 800 V CA 2.607 64.946 62.300 0.065 0.000 1.049 800 V CB -0.500 31.308 31.823 -0.025 0.000 0.651 800 V HN 0.549 nan 8.190 nan 0.000 0.450 801 R N -1.129 119.365 120.500 -0.011 0.000 2.280 801 R HA -0.137 4.040 4.340 -0.270 0.000 0.207 801 R C 1.818 178.019 176.300 -0.166 0.000 1.043 801 R CA 1.386 57.350 56.100 -0.227 0.000 1.006 801 R CB -0.346 29.710 30.300 -0.407 0.000 0.885 801 R HN 0.580 nan 8.270 nan 0.000 0.467 802 W N 1.780 123.179 121.300 0.165 0.000 3.211 802 W HA 0.203 4.695 4.660 -0.280 0.000 0.292 802 W C -0.225 176.455 176.519 0.269 0.000 1.268 802 W CA -0.245 57.247 57.345 0.245 0.000 1.702 802 W CB 0.512 30.096 29.460 0.207 0.000 1.092 802 W HN -0.089 nan 8.180 nan 0.000 0.643 803 T N 1.273 115.988 114.554 0.269 0.000 2.795 803 T HA 0.522 4.710 4.350 -0.270 0.000 0.282 803 T C 0.355 174.765 174.700 -0.484 0.000 0.980 803 T CA -0.434 61.683 62.100 0.028 0.000 1.012 803 T CB 2.115 71.009 68.868 0.044 0.000 0.936 803 T HN -0.034 nan 8.240 nan 0.000 0.457 804 A N 4.862 127.280 122.820 -0.670 0.000 2.520 804 A HA 0.301 4.459 4.320 -0.270 0.000 0.235 804 A C -1.118 175.946 177.584 -0.867 0.000 1.065 804 A CA -0.977 50.347 52.037 -1.189 0.000 0.764 804 A CB -0.214 18.461 19.000 -0.542 0.000 1.002 804 A HN 0.543 nan 8.150 nan 0.000 0.502 805 P HA -0.196 nan 4.420 nan 0.000 0.218 805 P C 1.304 178.404 177.300 -0.334 0.000 1.148 805 P CA 1.602 64.394 63.100 -0.513 0.000 0.822 805 P CB 0.123 31.588 31.700 -0.391 0.000 0.784 806 E N -0.025 120.009 120.200 -0.276 0.000 2.274 806 E HA -0.071 4.116 4.350 -0.270 0.000 0.194 806 E C 1.704 178.179 176.600 -0.208 0.000 0.996 806 E CA 1.316 57.652 56.400 -0.106 0.000 0.840 806 E CB -0.902 28.766 29.700 -0.054 0.000 0.772 806 E HN 0.156 nan 8.360 nan 0.000 0.491 807 A N 1.678 124.238 122.820 -0.434 0.000 1.903 807 A HA 0.091 4.249 4.320 -0.270 0.000 0.213 807 A C 2.378 179.638 177.584 -0.539 0.000 1.185 807 A CA 0.736 52.314 52.037 -0.764 0.000 0.628 807 A CB -0.511 17.702 19.000 -1.311 0.000 0.830 807 A HN 0.189 nan 8.150 nan 0.000 0.446 808 I N -0.256 120.075 120.570 -0.398 0.000 2.163 808 I HA -0.297 3.711 4.170 -0.270 0.000 0.243 808 I C 2.688 178.647 176.117 -0.263 0.000 1.085 808 I CA 1.375 62.524 61.300 -0.252 0.000 1.347 808 I CB -0.250 37.602 38.000 -0.246 0.000 1.044 808 I HN 0.333 nan 8.210 nan 0.000 0.408 809 Q N -0.450 119.125 119.800 -0.375 0.000 2.165 809 Q HA -0.044 4.134 4.340 -0.270 0.000 0.197 809 Q C 1.236 176.769 176.000 -0.777 0.000 0.952 809 Q CA 1.462 56.884 55.803 -0.635 0.000 0.848 809 Q CB -0.018 28.192 28.738 -0.880 0.000 0.931 809 Q HN 0.580 nan 8.270 nan 0.000 0.470 810 Y N -0.165 120.072 120.300 -0.104 0.000 2.612 810 Y HA 0.342 4.728 4.550 -0.273 0.000 0.250 810 Y C -0.026 175.846 175.900 -0.048 0.000 1.175 810 Y CA -0.470 57.590 58.100 -0.067 0.000 1.205 810 Y CB 0.491 38.910 38.460 -0.068 0.000 1.201 810 Y HN 0.001 nan 8.280 nan 0.000 0.532 811 R N 0.276 120.778 120.500 0.003 0.000 3.516 811 R HA -0.184 3.994 4.340 -0.270 0.000 0.271 811 R C -0.863 175.493 176.300 0.094 0.000 1.098 811 R CA 0.376 56.531 56.100 0.091 0.000 0.732 811 R CB -1.342 29.075 30.300 0.195 0.000 1.152 811 R HN 0.088 nan 8.270 nan 0.000 0.455 812 K N 1.255 121.609 120.400 -0.075 0.000 2.184 812 K HA 0.198 4.356 4.320 -0.270 0.000 0.259 812 K C -0.312 176.194 176.600 -0.156 0.000 1.119 812 K CA 0.095 56.359 56.287 -0.037 0.000 0.991 812 K CB -0.013 32.472 32.500 -0.024 0.000 1.522 812 K HN 0.027 nan 8.250 nan 0.000 0.405 813 F N 1.307 121.262 119.950 0.010 0.000 2.411 813 F HA 0.197 4.561 4.527 -0.272 0.000 0.355 813 F C 1.286 177.089 175.800 0.005 0.000 1.117 813 F CA -0.145 57.859 58.000 0.006 0.000 1.139 813 F CB 1.298 40.294 39.000 -0.007 0.000 1.120 813 F HN 0.316 nan 8.300 nan 0.000 0.493 814 T N -1.793 112.852 114.554 0.152 0.000 2.787 814 T HA 0.258 4.446 4.350 -0.270 0.000 0.297 814 T C 0.663 175.435 174.700 0.120 0.000 1.221 814 T CA -0.762 61.400 62.100 0.103 0.000 1.006 814 T CB 1.369 70.273 68.868 0.060 0.000 1.328 814 T HN 0.223 nan 8.240 nan 0.000 0.509 815 S N 0.077 115.842 115.700 0.109 0.000 2.419 815 S HA -0.009 4.299 4.470 -0.270 0.000 0.233 815 S C 2.297 176.973 174.600 0.127 0.000 1.016 815 S CA 1.132 59.435 58.200 0.172 0.000 0.974 815 S CB -0.841 62.462 63.200 0.172 0.000 0.786 815 S HN 0.880 nan 8.310 nan 0.000 0.492 816 A N 1.722 124.578 122.820 0.060 0.000 1.929 816 A HA -0.060 4.098 4.320 -0.270 0.000 0.216 816 A C 2.323 179.960 177.584 0.088 0.000 1.176 816 A CA 1.657 53.708 52.037 0.022 0.000 0.628 816 A CB -0.759 18.250 19.000 0.015 0.000 0.816 816 A HN 0.609 nan 8.150 nan 0.000 0.444 817 S N 0.113 115.874 115.700 0.101 0.000 2.406 817 S HA -0.145 4.163 4.470 -0.270 0.000 0.228 817 S C 1.296 176.050 174.600 0.255 0.000 1.020 817 S CA 1.261 59.535 58.200 0.124 0.000 0.965 817 S CB -0.422 62.759 63.200 -0.031 0.000 0.798 817 S HN 0.469 nan 8.310 nan 0.000 0.488 818 D N 1.601 122.169 120.400 0.280 0.000 2.178 818 D HA -0.006 4.472 4.640 -0.270 0.000 0.201 818 D C 2.023 178.597 176.300 0.456 0.000 0.980 818 D CA 0.712 54.949 54.000 0.395 0.000 0.842 818 D CB -0.438 40.628 40.800 0.444 0.000 0.948 818 D HN 0.322 nan 8.370 nan 0.000 0.472 819 V N 0.769 120.797 119.914 0.189 0.000 2.343 819 V HA -0.192 3.765 4.120 -0.270 0.000 0.247 819 V C 2.150 178.381 176.094 0.228 0.000 1.051 819 V CA 1.167 63.428 62.300 -0.065 0.000 1.036 819 V CB -0.401 31.181 31.823 -0.401 0.000 0.654 819 V HN 0.395 nan 8.190 nan 0.000 0.451 820 W N 1.170 122.555 121.300 0.143 0.000 2.335 820 W HA -0.218 4.284 4.660 -0.264 0.000 0.311 820 W C 2.546 179.291 176.519 0.376 0.000 1.213 820 W CA 2.202 59.712 57.345 0.275 0.000 1.274 820 W CB -0.662 28.930 29.460 0.221 0.000 1.148 820 W HN 0.331 nan 8.180 nan 0.000 0.498 821 S N 0.026 116.147 115.700 0.703 0.000 2.370 821 S HA -0.296 4.012 4.470 -0.270 0.000 0.226 821 S C 1.522 176.418 174.600 0.493 0.000 1.033 821 S CA 1.826 60.395 58.200 0.615 0.000 1.011 821 S CB -1.235 62.264 63.200 0.498 0.000 0.852 821 S HN 0.438 nan 8.310 nan 0.000 0.457 822 Y N 2.438 122.940 120.300 0.336 0.000 2.165 822 Y HA -0.144 4.264 4.550 -0.237 0.000 0.286 822 Y C 2.416 178.412 175.900 0.160 0.000 1.155 822 Y CA 1.373 59.629 58.100 0.259 0.000 1.164 822 Y CB -0.995 37.672 38.460 0.344 0.000 0.978 822 Y HN 0.225 nan 8.280 nan 0.000 0.513 823 G N 0.857 109.729 108.800 0.121 0.000 2.440 823 G HA2 -0.264 3.533 3.960 -0.270 0.000 0.218 823 G HA3 -0.264 3.533 3.960 -0.270 0.000 0.218 823 G C 1.565 176.552 174.900 0.145 0.000 1.154 823 G CA 1.300 46.273 45.100 -0.212 0.000 0.767 823 G HN 0.419 nan 8.290 nan 0.000 0.552 824 I N 0.911 121.763 120.570 0.469 0.000 2.179 824 I HA -0.121 3.887 4.170 -0.270 0.000 0.242 824 I C 2.989 179.298 176.117 0.320 0.000 1.088 824 I CA 0.720 62.266 61.300 0.409 0.000 1.357 824 I CB -1.250 36.916 38.000 0.277 0.000 1.051 824 I HN 0.044 nan 8.210 nan 0.000 0.409 825 V N 0.866 120.910 119.914 0.217 0.000 2.332 825 V HA -0.324 3.634 4.120 -0.270 0.000 0.248 825 V C 2.681 178.739 176.094 -0.061 0.000 1.055 825 V CA 1.822 64.173 62.300 0.083 0.000 1.038 825 V CB -0.605 31.187 31.823 -0.051 0.000 0.651 825 V HN 0.350 nan 8.190 nan 0.000 0.450 826 M N -1.680 117.778 119.600 -0.237 0.000 2.082 826 M HA -0.276 4.042 4.480 -0.270 0.000 0.258 826 M C 2.074 178.358 176.300 -0.026 0.000 1.069 826 M CA 2.648 57.820 55.300 -0.214 0.000 1.102 826 M CB -0.534 31.901 32.600 -0.276 0.000 1.336 826 M HN 0.565 nan 8.290 nan 0.000 0.404 827 W N 1.529 122.791 121.300 -0.064 0.000 2.355 827 W HA -0.171 4.320 4.660 -0.282 0.000 0.309 827 W C 2.110 178.609 176.519 -0.033 0.000 1.206 827 W CA 1.711 59.054 57.345 -0.003 0.000 1.284 827 W CB -0.128 29.393 29.460 0.101 0.000 1.145 827 W HN 0.192 nan 8.180 nan 0.000 0.502 828 E N -0.359 120.003 120.200 0.270 0.000 2.097 828 E HA -0.283 3.905 4.350 -0.270 0.000 0.196 828 E C 2.046 178.595 176.600 -0.086 0.000 1.000 828 E CA 2.053 58.526 56.400 0.121 0.000 0.804 828 E CB -0.626 29.234 29.700 0.266 0.000 0.740 828 E HN 0.186 nan 8.360 nan 0.000 0.454 829 V N 1.038 120.890 119.914 -0.103 0.000 2.307 829 V HA -0.240 3.718 4.120 -0.270 0.000 0.245 829 V C 2.158 178.042 176.094 -0.350 0.000 1.045 829 V CA 1.357 63.544 62.300 -0.188 0.000 1.024 829 V CB -0.256 31.470 31.823 -0.161 0.000 0.651 829 V HN 0.331 nan 8.190 nan 0.000 0.449 830 M N 0.560 119.965 119.600 -0.324 0.000 2.476 830 M HA -0.005 4.313 4.480 -0.270 0.000 0.262 830 M C 2.023 178.103 176.300 -0.367 0.000 1.079 830 M CA 1.486 56.582 55.300 -0.341 0.000 1.104 830 M CB -1.184 31.272 32.600 -0.241 0.000 1.409 830 M HN 0.598 nan 8.290 nan 0.000 0.467 831 S N -1.960 113.468 115.700 -0.453 0.000 2.572 831 S HA 0.080 4.388 4.470 -0.270 0.000 0.228 831 S C 0.087 174.657 174.600 -0.051 0.000 0.963 831 S CA -0.573 57.410 58.200 -0.361 0.000 0.939 831 S CB -0.536 62.148 63.200 -0.860 0.000 0.804 831 S HN 0.438 nan 8.310 nan 0.000 0.480 832 Y N 1.085 121.319 120.300 -0.109 0.000 3.234 832 Y HA -0.155 4.237 4.550 -0.264 0.000 0.207 832 Y C 1.322 177.225 175.900 0.006 0.000 1.316 832 Y CA 0.724 58.815 58.100 -0.014 0.000 1.309 832 Y CB -1.859 36.599 38.460 -0.004 0.000 1.408 832 Y HN 0.762 nan 8.280 nan 0.000 0.544 833 G N -0.471 108.379 108.800 0.083 0.000 2.137 833 G HA2 -0.289 3.509 3.960 -0.270 0.000 0.237 833 G HA3 -0.289 3.509 3.960 -0.270 0.000 0.237 833 G C -0.007 174.978 174.900 0.141 0.000 1.002 833 G CA 0.149 45.329 45.100 0.133 0.000 0.702 833 G HN 0.606 nan 8.290 nan 0.000 0.515 834 E N 0.202 120.453 120.200 0.085 0.000 2.404 834 E HA 0.436 4.624 4.350 -0.270 0.000 0.261 834 E C 0.917 177.667 176.600 0.251 0.000 1.074 834 E CA -0.598 55.892 56.400 0.149 0.000 0.917 834 E CB 0.314 30.074 29.700 0.100 0.000 0.965 834 E HN 0.408 nan 8.360 nan 0.000 0.433 835 R N 4.097 124.733 120.500 0.226 0.000 2.401 835 R HA 0.177 4.354 4.340 -0.270 0.000 0.299 835 R C -2.106 174.147 176.300 -0.079 0.000 1.064 835 R CA -1.637 54.550 56.100 0.145 0.000 1.000 835 R CB 0.259 30.640 30.300 0.135 0.000 0.973 835 R HN 0.404 nan 8.270 nan 0.000 0.438 836 P HA -0.074 nan 4.420 nan 0.000 0.262 836 P C -1.043 175.778 177.300 -0.799 0.000 1.182 836 P CA 0.532 63.081 63.100 -0.918 0.000 0.761 836 P CB 0.090 31.261 31.700 -0.882 0.000 0.795 837 Y N 0.629 120.184 120.300 -1.242 0.000 4.604 837 Y HA -0.344 4.042 4.550 -0.273 0.000 0.230 837 Y C 1.317 177.101 175.900 -0.194 0.000 1.066 837 Y CA 0.922 58.566 58.100 -0.760 0.000 1.990 837 Y CB -2.925 35.271 38.460 -0.439 0.000 1.619 837 Y HN 0.476 nan 8.280 nan 0.000 0.649 838 W N -1.322 120.001 121.300 0.039 0.000 2.411 838 W HA -0.439 4.062 4.660 -0.265 0.000 0.302 838 W C 1.429 177.981 176.519 0.056 0.000 1.498 838 W CA 1.555 58.948 57.345 0.080 0.000 1.464 838 W CB -1.605 27.906 29.460 0.084 0.000 0.900 838 W HN 0.152 nan 8.180 nan 0.000 0.501 839 D N 1.392 121.993 120.400 0.336 0.000 2.328 839 D HA 0.188 4.666 4.640 -0.270 0.000 0.221 839 D C 0.841 177.209 176.300 0.113 0.000 1.072 839 D CA 0.472 54.576 54.000 0.175 0.000 0.850 839 D CB -0.247 40.633 40.800 0.134 0.000 0.922 839 D HN 0.007 nan 8.370 nan 0.000 0.516 840 M N 0.940 120.614 119.600 0.124 0.000 2.248 840 M HA -0.002 4.316 4.480 -0.270 0.000 0.345 840 M C 1.035 177.328 176.300 -0.011 0.000 1.243 840 M CA 0.048 55.370 55.300 0.037 0.000 1.090 840 M CB 0.709 33.318 32.600 0.014 0.000 1.683 840 M HN -0.108 nan 8.290 nan 0.000 0.450 841 S N 2.455 118.136 115.700 -0.031 0.000 2.584 841 S HA 0.103 4.410 4.470 -0.270 0.000 0.270 841 S C 0.881 175.430 174.600 -0.085 0.000 1.346 841 S CA -0.652 57.523 58.200 -0.041 0.000 1.018 841 S CB 0.627 63.805 63.200 -0.036 0.000 0.899 841 S HN 0.719 nan 8.310 nan 0.000 0.542 842 N N 1.455 120.112 118.700 -0.073 0.000 2.069 842 N HA -0.129 4.449 4.740 -0.270 0.000 0.191 842 N C 1.785 177.219 175.510 -0.127 0.000 1.031 842 N CA 1.465 54.452 53.050 -0.104 0.000 0.852 842 N CB -0.591 37.861 38.487 -0.058 0.000 1.018 842 N HN 0.617 nan 8.380 nan 0.000 0.423 843 Q N 0.851 120.594 119.800 -0.095 0.000 2.124 843 Q HA -0.079 4.099 4.340 -0.270 0.000 0.202 843 Q C 1.204 177.134 176.000 -0.116 0.000 0.977 843 Q CA 1.061 56.806 55.803 -0.097 0.000 0.850 843 Q CB -0.449 28.248 28.738 -0.070 0.000 0.901 843 Q HN 0.388 nan 8.270 nan 0.000 0.429 844 D N -0.430 119.899 120.400 -0.118 0.000 2.183 844 D HA -0.071 4.407 4.640 -0.270 0.000 0.203 844 D C 1.996 178.175 176.300 -0.202 0.000 0.969 844 D CA 0.416 54.337 54.000 -0.132 0.000 0.842 844 D CB 0.075 40.812 40.800 -0.105 0.000 0.957 844 D HN 0.009 nan 8.370 nan 0.000 0.484 845 V N 1.002 120.751 119.914 -0.274 0.000 2.261 845 V HA -0.222 3.736 4.120 -0.270 0.000 0.246 845 V C 2.495 178.367 176.094 -0.369 0.000 1.047 845 V CA 1.145 63.159 62.300 -0.476 0.000 1.015 845 V CB -0.380 31.041 31.823 -0.670 0.000 0.642 845 V HN 0.174 nan 8.190 nan 0.000 0.446 846 I N -0.456 119.952 120.570 -0.271 0.000 2.118 846 I HA -0.350 3.657 4.170 -0.270 0.000 0.241 846 I C 2.611 178.643 176.117 -0.142 0.000 1.070 846 I CA 1.939 63.118 61.300 -0.201 0.000 1.327 846 I CB -0.448 37.450 38.000 -0.170 0.000 1.034 846 I HN 0.265 nan 8.210 nan 0.000 0.405 847 K N 0.521 120.846 120.400 -0.124 0.000 2.026 847 K HA -0.184 3.973 4.320 -0.270 0.000 0.208 847 K C 2.269 178.833 176.600 -0.060 0.000 1.048 847 K CA 1.612 57.850 56.287 -0.082 0.000 0.929 847 K CB -0.291 32.163 32.500 -0.077 0.000 0.713 847 K HN 0.344 nan 8.250 nan 0.000 0.439 848 A N 1.323 124.090 122.820 -0.089 0.000 1.908 848 A HA -0.181 3.976 4.320 -0.270 0.000 0.218 848 A C 2.102 179.733 177.584 0.079 0.000 1.181 848 A CA 1.467 53.482 52.037 -0.036 0.000 0.627 848 A CB -0.652 18.242 19.000 -0.176 0.000 0.818 848 A HN 0.227 nan 8.150 nan 0.000 0.445 849 I N -0.459 120.126 120.570 0.025 0.000 2.226 849 I HA -0.276 3.732 4.170 -0.270 0.000 0.245 849 I C 2.484 178.650 176.117 0.082 0.000 1.100 849 I CA 1.674 63.028 61.300 0.089 0.000 1.374 849 I CB -0.475 37.553 38.000 0.046 0.000 1.057 849 I HN 0.435 nan 8.210 nan 0.000 0.413 850 E N 0.704 120.917 120.200 0.021 0.000 2.118 850 E HA -0.277 3.911 4.350 -0.270 0.000 0.195 850 E C 1.859 178.485 176.600 0.042 0.000 0.992 850 E CA 1.537 57.950 56.400 0.020 0.000 0.804 850 E CB -0.149 29.543 29.700 -0.012 0.000 0.741 850 E HN 0.642 nan 8.360 nan 0.000 0.458 851 E N -0.339 119.892 120.200 0.050 0.000 2.502 851 E HA 0.002 4.189 4.350 -0.270 0.000 0.194 851 E C 1.091 177.743 176.600 0.086 0.000 1.062 851 E CA 0.621 57.057 56.400 0.060 0.000 0.867 851 E CB 0.328 30.059 29.700 0.052 0.000 0.888 851 E HN 0.209 nan 8.360 nan 0.000 0.510 852 G N 0.654 109.518 108.800 0.106 0.000 2.159 852 G HA2 -0.332 3.465 3.960 -0.270 0.000 0.227 852 G HA3 -0.332 3.465 3.960 -0.270 0.000 0.227 852 G C -0.236 174.733 174.900 0.116 0.000 0.986 852 G CA 0.032 45.194 45.100 0.103 0.000 0.651 852 G HN 0.454 nan 8.290 nan 0.000 0.523 853 Y N 2.609 122.936 120.300 0.045 0.000 2.511 853 Y HA 0.565 4.955 4.550 -0.267 0.000 0.332 853 Y C 0.537 176.461 175.900 0.039 0.000 1.177 853 Y CA -0.045 58.085 58.100 0.051 0.000 1.422 853 Y CB 0.498 38.987 38.460 0.048 0.000 1.271 853 Y HN 0.192 nan 8.280 nan 0.000 0.550 854 R N 6.224 126.253 120.500 -0.784 0.000 2.686 854 R HA 0.369 4.547 4.340 -0.270 0.000 0.283 854 R C -1.253 174.525 176.300 -0.870 0.000 0.978 854 R CA -1.216 54.508 56.100 -0.626 0.000 0.897 854 R CB 1.596 31.813 30.300 -0.138 0.000 1.192 854 R HN 0.826 nan 8.270 nan 0.000 0.457 855 L N 4.469 125.279 121.223 -0.689 0.000 2.525 855 L HA 0.113 4.291 4.340 -0.270 0.000 0.278 855 L C -1.523 175.419 176.870 0.120 0.000 1.218 855 L CA -0.906 53.672 54.840 -0.436 0.000 0.878 855 L CB 0.111 41.502 42.059 -1.114 0.000 1.127 855 L HN 0.261 nan 8.230 nan 0.000 0.492 856 P HA 0.147 nan 4.420 nan 0.000 0.276 856 P C -1.002 176.301 177.300 0.005 0.000 1.261 856 P CA -0.692 62.459 63.100 0.085 0.000 0.800 856 P CB 0.755 32.534 31.700 0.132 0.000 1.066 857 A N 1.960 124.430 122.820 -0.584 0.000 2.522 857 A HA 0.304 4.461 4.320 -0.270 0.000 0.256 857 A C -1.864 175.689 177.584 -0.051 0.000 1.086 857 A CA -0.677 51.154 52.037 -0.342 0.000 0.763 857 A CB -1.744 17.041 19.000 -0.358 0.000 1.024 857 A HN 0.401 nan 8.150 nan 0.000 0.502 858 P HA 0.032 nan 4.420 nan 0.000 0.270 858 P C 0.384 177.658 177.300 -0.043 0.000 1.227 858 P CA -0.230 62.806 63.100 -0.107 0.000 0.788 858 P CB 0.300 31.811 31.700 -0.316 0.000 0.926 859 M N 2.396 121.989 119.600 -0.011 0.000 2.261 859 M HA -0.095 4.223 4.480 -0.270 0.000 0.350 859 M C -0.024 176.288 176.300 0.021 0.000 1.343 859 M CA 1.165 56.473 55.300 0.013 0.000 1.003 859 M CB -0.338 32.276 32.600 0.024 0.000 1.848 859 M HN 0.413 nan 8.290 nan 0.000 0.456 860 D N 1.344 121.760 120.400 0.027 0.000 3.079 860 D HA -0.190 4.288 4.640 -0.270 0.000 0.214 860 D C -0.247 176.068 176.300 0.024 0.000 1.145 860 D CA 0.766 54.791 54.000 0.043 0.000 0.958 860 D CB -1.891 38.947 40.800 0.063 0.000 1.117 860 D HN 0.723 nan 8.370 nan 0.000 0.416 861 C N 2.090 121.386 119.300 -0.007 0.000 2.394 861 C HA 0.425 4.723 4.460 -0.270 0.000 0.362 861 C C -1.831 173.137 174.990 -0.036 0.000 1.268 861 C CA -1.400 57.596 59.018 -0.037 0.000 1.828 861 C CB -0.126 27.581 27.740 -0.055 0.000 2.442 861 C HN 0.015 nan 8.230 nan 0.000 0.549 862 P HA 0.174 nan 4.420 nan 0.000 0.269 862 P C 0.399 177.654 177.300 -0.074 0.000 1.209 862 P CA 0.245 63.227 63.100 -0.198 0.000 0.776 862 P CB 0.603 31.982 31.700 -0.536 0.000 0.876 863 A N 3.253 126.070 122.820 -0.005 0.000 1.940 863 A HA -0.129 4.029 4.320 -0.270 0.000 0.219 863 A C 2.258 179.861 177.584 0.032 0.000 1.176 863 A CA 2.203 54.273 52.037 0.055 0.000 0.631 863 A CB -1.727 17.319 19.000 0.077 0.000 0.814 863 A HN 0.652 nan 8.150 nan 0.000 0.446 864 G N -0.741 108.045 108.800 -0.023 0.000 2.422 864 G HA2 -0.074 3.724 3.960 -0.270 0.000 0.218 864 G HA3 -0.074 3.724 3.960 -0.270 0.000 0.218 864 G C 1.538 176.399 174.900 -0.066 0.000 1.140 864 G CA 0.811 45.885 45.100 -0.042 0.000 0.775 864 G HN 0.420 nan 8.290 nan 0.000 0.545 865 L N -0.573 120.608 121.223 -0.070 0.000 2.027 865 L HA -0.083 4.095 4.340 -0.270 0.000 0.206 865 L C 2.639 179.467 176.870 -0.070 0.000 1.074 865 L CA 1.352 56.147 54.840 -0.074 0.000 0.745 865 L CB -0.467 41.547 42.059 -0.075 0.000 0.898 865 L HN 0.371 nan 8.230 nan 0.000 0.433 866 H N -0.438 118.568 119.070 -0.107 0.000 2.353 866 H HA -0.237 4.164 4.556 -0.259 0.000 0.300 866 H C 2.227 177.464 175.328 -0.152 0.000 1.090 866 H CA 1.880 57.865 56.048 -0.104 0.000 1.327 866 H CB 0.355 30.101 29.762 -0.026 0.000 1.383 866 H HN 0.268 nan 8.280 nan 0.000 0.508 867 Q N 0.966 120.647 119.800 -0.197 0.000 2.112 867 Q HA -0.146 4.032 4.340 -0.270 0.000 0.206 867 Q C 2.465 178.284 176.000 -0.301 0.000 0.987 867 Q CA 1.586 57.244 55.803 -0.242 0.000 0.858 867 Q CB -0.658 28.014 28.738 -0.110 0.000 0.905 867 Q HN 0.465 nan 8.270 nan 0.000 0.420 868 L N -0.460 120.611 121.223 -0.253 0.000 2.083 868 L HA -0.106 4.072 4.340 -0.270 0.000 0.209 868 L C 2.058 178.666 176.870 -0.436 0.000 1.083 868 L CA 1.817 56.500 54.840 -0.263 0.000 0.752 868 L CB -0.506 41.455 42.059 -0.163 0.000 0.899 868 L HN 0.359 nan 8.230 nan 0.000 0.433 869 M N -1.330 117.915 119.600 -0.591 0.000 2.080 869 M HA -0.271 4.046 4.480 -0.270 0.000 0.260 869 M C 2.212 177.677 176.300 -1.391 0.000 1.068 869 M CA 1.928 56.552 55.300 -1.126 0.000 1.109 869 M CB -0.582 31.320 32.600 -1.162 0.000 1.342 869 M HN 0.264 nan 8.290 nan 0.000 0.405 870 L N -0.068 120.615 121.223 -0.900 0.000 2.042 870 L HA -0.269 3.909 4.340 -0.270 0.000 0.210 870 L C 2.039 178.688 176.870 -0.368 0.000 1.076 870 L CA 1.107 55.647 54.840 -0.501 0.000 0.749 870 L CB -0.958 40.884 42.059 -0.362 0.000 0.893 870 L HN 0.317 nan 8.230 nan 0.000 0.432 871 D N -0.434 119.750 120.400 -0.362 0.000 2.117 871 D HA -0.167 4.311 4.640 -0.270 0.000 0.197 871 D C 2.241 178.388 176.300 -0.256 0.000 0.987 871 D CA 1.322 55.176 54.000 -0.244 0.000 0.829 871 D CB -0.444 40.232 40.800 -0.207 0.000 0.961 871 D HN 0.371 nan 8.370 nan 0.000 0.460 872 C N 0.243 119.298 119.300 -0.409 0.000 2.419 872 C HA -0.122 4.176 4.460 -0.270 0.000 0.281 872 C C 1.547 176.356 174.990 -0.303 0.000 1.336 872 C CA -0.049 58.750 59.018 -0.364 0.000 1.770 872 C CB -0.949 26.503 27.740 -0.481 0.000 1.929 872 C HN 0.435 nan 8.230 nan 0.000 0.509 873 W N 0.615 121.617 121.300 -0.497 0.000 3.194 873 W HA 0.301 4.832 4.660 -0.214 0.000 0.408 873 W C 0.446 176.764 176.519 -0.336 0.000 1.072 873 W CA -0.588 56.194 57.345 -0.938 0.000 1.953 873 W CB -1.102 27.711 29.460 -1.077 0.000 1.091 873 W HN 0.357 nan 8.180 nan 0.000 0.699 874 Q N 0.672 120.525 119.800 0.088 0.000 2.311 874 Q HA -0.041 4.137 4.340 -0.270 0.000 0.272 874 Q C 1.647 177.839 176.000 0.319 0.000 1.012 874 Q CA 0.165 56.059 55.803 0.152 0.000 0.891 874 Q CB 1.701 30.481 28.738 0.070 0.000 1.201 874 Q HN -0.042 nan 8.270 nan 0.000 0.391 875 K N 2.790 123.356 120.400 0.276 0.000 2.063 875 K HA -0.120 4.038 4.320 -0.270 0.000 0.208 875 K C 0.238 176.931 176.600 0.154 0.000 1.048 875 K CA 1.348 57.783 56.287 0.247 0.000 0.928 875 K CB 0.158 32.749 32.500 0.153 0.000 0.713 875 K HN 0.552 nan 8.250 nan 0.000 0.442 876 E N 0.921 121.187 120.200 0.111 0.000 2.105 876 E HA 0.103 4.291 4.350 -0.270 0.000 0.285 876 E C 1.203 177.845 176.600 0.071 0.000 1.055 876 E CA -0.128 56.312 56.400 0.066 0.000 0.843 876 E CB 1.153 30.876 29.700 0.039 0.000 1.067 876 E HN 0.520 nan 8.360 nan 0.000 0.398 877 R N 2.486 123.023 120.500 0.063 0.000 2.105 877 R HA -0.154 4.023 4.340 -0.270 0.000 0.239 877 R C 1.630 177.947 176.300 0.028 0.000 1.135 877 R CA 1.586 57.723 56.100 0.062 0.000 0.967 877 R CB -0.428 29.895 30.300 0.038 0.000 0.861 877 R HN 0.343 nan 8.270 nan 0.000 0.442 878 A N 1.398 124.226 122.820 0.014 0.000 2.070 878 A HA -0.113 4.045 4.320 -0.270 0.000 0.220 878 A C 1.639 179.219 177.584 -0.008 0.000 1.159 878 A CA 1.279 53.315 52.037 -0.002 0.000 0.656 878 A CB -0.150 18.848 19.000 -0.003 0.000 0.800 878 A HN 0.323 nan 8.150 nan 0.000 0.453 879 E N 0.089 120.290 120.200 0.002 0.000 2.442 879 E HA 0.014 4.202 4.350 -0.270 0.000 0.195 879 E C 0.418 177.003 176.600 -0.025 0.000 1.030 879 E CA 0.087 56.482 56.400 -0.008 0.000 0.869 879 E CB -0.030 29.673 29.700 0.005 0.000 0.857 879 E HN 0.601 nan 8.360 nan 0.000 0.505 880 R N 2.213 122.700 120.500 -0.021 0.000 2.594 880 R HA 0.141 4.319 4.340 -0.270 0.000 0.272 880 R C -2.036 174.200 176.300 -0.106 0.000 1.074 880 R CA -1.313 54.752 56.100 -0.058 0.000 1.105 880 R CB -0.209 30.075 30.300 -0.027 0.000 1.008 880 R HN -0.022 nan 8.270 nan 0.000 0.472 881 P HA 0.060 nan 4.420 nan 0.000 0.272 881 P C -0.914 176.242 177.300 -0.241 0.000 1.230 881 P CA -0.205 62.794 63.100 -0.168 0.000 0.788 881 P CB 0.676 32.271 31.700 -0.176 0.000 0.949 882 K N 0.465 120.745 120.400 -0.199 0.000 2.090 882 K HA 0.284 4.442 4.320 -0.270 0.000 0.250 882 K C 1.094 177.538 176.600 -0.260 0.000 1.004 882 K CA -0.242 55.909 56.287 -0.225 0.000 0.919 882 K CB -0.366 32.077 32.500 -0.095 0.000 1.045 882 K HN 0.223 nan 8.250 nan 0.000 0.471 883 F N 1.062 120.933 119.950 -0.131 0.000 2.161 883 F HA -0.206 4.249 4.527 -0.119 0.000 0.300 883 F C 2.058 177.767 175.800 -0.152 0.000 1.089 883 F CA 1.685 59.569 58.000 -0.194 0.000 1.282 883 F CB -0.374 38.507 39.000 -0.198 0.000 1.010 883 F HN 0.740 nan 8.300 nan 0.000 0.485 884 E N 0.143 120.381 120.200 0.063 0.000 2.110 884 E HA -0.275 3.913 4.350 -0.270 0.000 0.193 884 E C 1.875 178.468 176.600 -0.012 0.000 0.988 884 E CA 1.580 57.992 56.400 0.021 0.000 0.804 884 E CB -0.742 28.968 29.700 0.016 0.000 0.745 884 E HN 0.536 nan 8.360 nan 0.000 0.458 885 Q N 0.538 120.314 119.800 -0.040 0.000 2.123 885 Q HA -0.048 4.130 4.340 -0.270 0.000 0.199 885 Q C 2.396 178.358 176.000 -0.063 0.000 0.966 885 Q CA 1.338 57.108 55.803 -0.055 0.000 0.845 885 Q CB -0.108 28.585 28.738 -0.074 0.000 0.907 885 Q HN 0.396 nan 8.270 nan 0.000 0.439 886 I N 0.066 120.581 120.570 -0.092 0.000 2.127 886 I HA -0.298 3.710 4.170 -0.270 0.000 0.241 886 I C 2.233 178.324 176.117 -0.043 0.000 1.075 886 I CA 1.021 62.264 61.300 -0.094 0.000 1.334 886 I CB -0.398 37.482 38.000 -0.199 0.000 1.040 886 I HN 0.039 nan 8.210 nan 0.000 0.405 887 V N 1.167 121.064 119.914 -0.028 0.000 2.282 887 V HA -0.290 3.668 4.120 -0.270 0.000 0.249 887 V C 2.603 178.694 176.094 -0.006 0.000 1.057 887 V CA 2.337 64.632 62.300 -0.007 0.000 1.032 887 V CB -1.601 30.223 31.823 0.002 0.000 0.645 887 V HN 0.623 nan 8.190 nan 0.000 0.447 888 G N -0.287 108.506 108.800 -0.012 0.000 2.446 888 G HA2 -0.254 3.544 3.960 -0.270 0.000 0.217 888 G HA3 -0.254 3.544 3.960 -0.270 0.000 0.217 888 G C 1.581 176.473 174.900 -0.014 0.000 1.168 888 G CA 1.241 46.334 45.100 -0.011 0.000 0.771 888 G HN 0.498 nan 8.290 nan 0.000 0.551 889 I N 0.375 120.932 120.570 -0.022 0.000 2.179 889 I HA -0.130 3.878 4.170 -0.270 0.000 0.242 889 I C 2.725 178.833 176.117 -0.016 0.000 1.088 889 I CA 0.711 61.997 61.300 -0.024 0.000 1.357 889 I CB -0.206 37.771 38.000 -0.037 0.000 1.051 889 I HN 0.133 nan 8.210 nan 0.000 0.409 890 L N 0.090 121.309 121.223 -0.006 0.000 2.083 890 L HA -0.232 3.946 4.340 -0.270 0.000 0.209 890 L C 2.139 179.008 176.870 -0.001 0.000 1.083 890 L CA 1.155 55.996 54.840 0.002 0.000 0.752 890 L CB -0.791 41.282 42.059 0.024 0.000 0.899 890 L HN 0.251 nan 8.230 nan 0.000 0.433 891 D N 0.434 120.833 120.400 -0.001 0.000 2.123 891 D HA -0.181 4.297 4.640 -0.270 0.000 0.196 891 D C 2.204 178.503 176.300 -0.002 0.000 0.992 891 D CA 1.222 55.222 54.000 -0.001 0.000 0.833 891 D CB -0.052 40.748 40.800 0.000 0.000 0.954 891 D HN 0.237 nan 8.370 nan 0.000 0.455 892 K N -0.265 120.132 120.400 -0.005 0.000 2.097 892 K HA -0.045 4.113 4.320 -0.270 0.000 0.206 892 K C 2.226 178.825 176.600 -0.003 0.000 1.049 892 K CA 0.835 57.120 56.287 -0.004 0.000 0.933 892 K CB -0.063 32.433 32.500 -0.007 0.000 0.717 892 K HN 0.168 nan 8.250 nan 0.000 0.442 893 M N 0.116 119.711 119.600 -0.008 0.000 2.132 893 M HA -0.123 4.195 4.480 -0.270 0.000 0.263 893 M C 2.030 178.328 176.300 -0.004 0.000 1.065 893 M CA 1.458 56.751 55.300 -0.011 0.000 1.122 893 M CB -0.214 32.370 32.600 -0.026 0.000 1.365 893 M HN 0.085 nan 8.290 nan 0.000 0.411 894 I N -0.616 119.953 120.570 -0.003 0.000 2.315 894 I HA -0.258 3.750 4.170 -0.270 0.000 0.248 894 I C 2.643 178.764 176.117 0.006 0.000 1.117 894 I CA 1.188 62.489 61.300 0.002 0.000 1.404 894 I CB -0.367 37.633 38.000 0.000 0.000 1.071 894 I HN 0.240 nan 8.210 nan 0.000 0.419 895 R N 0.694 121.197 120.500 0.005 0.000 2.062 895 R HA -0.069 4.109 4.340 -0.270 0.000 0.229 895 R C 0.698 177.004 176.300 0.011 0.000 1.128 895 R CA 1.065 57.169 56.100 0.007 0.000 0.960 895 R CB 0.120 30.422 30.300 0.004 0.000 0.855 895 R HN 0.187 nan 8.270 nan 0.000 0.432 896 N N -0.003 118.705 118.700 0.012 0.000 2.696 896 N HA 0.190 4.768 4.740 -0.270 0.000 0.246 896 N C -2.356 173.170 175.510 0.028 0.000 1.057 896 N CA -2.273 50.788 53.050 0.020 0.000 0.867 896 N CB 1.786 40.284 38.487 0.019 0.000 1.141 896 N HN -0.151 nan 8.380 nan 0.000 0.517 897 P HA -0.086 nan 4.420 nan 0.000 0.218 897 P C 0.813 178.169 177.300 0.093 0.000 1.146 897 P CA 0.952 64.080 63.100 0.046 0.000 0.813 897 P CB 0.365 32.098 31.700 0.055 0.000 0.778 898 N N -0.643 118.123 118.700 0.111 0.000 2.309 898 N HA -0.093 4.485 4.740 -0.270 0.000 0.182 898 N C 1.514 177.124 175.510 0.166 0.000 1.018 898 N CA 1.530 54.686 53.050 0.176 0.000 0.876 898 N CB -0.517 38.022 38.487 0.086 0.000 0.972 898 N HN 0.241 nan 8.380 nan 0.000 0.434 899 S N -0.229 115.518 115.700 0.079 0.000 2.603 899 S HA 0.168 4.476 4.470 -0.270 0.000 0.229 899 S C 1.663 176.271 174.600 0.014 0.000 0.972 899 S CA 0.393 58.620 58.200 0.046 0.000 0.935 899 S CB 0.071 63.284 63.200 0.022 0.000 0.769 899 S HN 0.270 nan 8.310 nan 0.000 0.536 900 A N 1.075 123.883 122.820 -0.021 0.000 2.123 900 A HA 0.117 4.274 4.320 -0.270 0.000 0.214 900 A C 1.826 179.288 177.584 -0.203 0.000 1.152 900 A CA 0.476 52.432 52.037 -0.136 0.000 0.728 900 A CB -0.565 18.307 19.000 -0.213 0.000 0.814 900 A HN 0.737 nan 8.150 nan 0.000 0.464 901 H N -1.755 117.318 119.070 0.005 0.000 2.563 901 H HA 0.184 4.581 4.556 -0.265 0.000 0.264 901 H C 0.917 176.249 175.328 0.007 0.000 0.957 901 H CA 1.043 57.096 56.048 0.008 0.000 1.173 901 H CB -0.155 29.612 29.762 0.008 0.000 1.420 901 H HN 0.784 nan 8.280 nan 0.000 0.551 902 H N 0.000 119.128 119.070 0.097 0.000 2.539 902 H HA 0.000 4.394 4.556 -0.270 0.000 0.296 902 H CA 0.000 56.081 56.048 0.056 0.000 1.023 902 H CB 0.000 29.794 29.762 0.054 0.000 1.292 902 H HN 0.000 nan 8.280 nan 0.000 0.496