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 3fy2_1_A DATA FIRST_RESID 607 DATA SEQUENCE QTVHEFAKEL DATNISIDKV VGAGEFGEVC SGRLKLPSKK EISVAIKTLK DATA SEQUENCE VGYTEKQRRD FLGEASIMGQ FDHPNIIRLE GVVTKSKPVM IVTEYMENGS DATA SEQUENCE LDSFLRKHDA QFTVIQLVGM LRGIASGMKY LSDMGYVHRD LAARNILINS DATA SEQUENCE NLVCKVSDFG LSRVLEDXXX XXXXXXXGKI PIRWTSPEAI AYRKFTSASD DATA SEQUENCE VWSYGIVLWE VMSYGERPYW EMSNQDVIKA VDEGYRLPPP MDCPAALYQL DATA SEQUENCE MLDCWQKDRN NRPKFEQIVS ILDKLIRNPG SLKIITXXXA RPSNLLLD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 607 Q C 0.000 175.991 176.000 -0.015 0.000 1.003 607 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 607 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 608 T N -0.015 114.508 114.554 -0.051 0.000 3.015 608 T HA 0.128 4.478 4.350 -0.000 0.000 0.250 608 T C 1.208 175.875 174.700 -0.055 0.000 1.057 608 T CA 0.858 62.936 62.100 -0.036 0.000 1.066 608 T CB 0.600 69.457 68.868 -0.019 0.000 0.959 608 T HN 0.155 nan 8.240 nan 0.000 0.488 609 V N 1.152 120.987 119.914 -0.131 0.000 2.809 609 V HA -0.101 4.019 4.120 -0.000 0.000 0.256 609 V C 1.760 177.767 176.094 -0.145 0.000 1.080 609 V CA 1.730 63.940 62.300 -0.150 0.000 1.102 609 V CB -0.536 31.138 31.823 -0.248 0.000 0.705 609 V HN 0.640 nan 8.190 nan 0.000 0.475 610 H N -0.549 118.482 119.070 -0.065 0.000 2.559 610 H HA -0.044 4.512 4.556 -0.000 0.000 0.273 610 H C 2.172 177.400 175.328 -0.167 0.000 1.000 610 H CA 0.953 56.947 56.048 -0.090 0.000 1.195 610 H CB 0.327 30.045 29.762 -0.073 0.000 1.368 610 H HN 0.571 nan 8.280 nan 0.000 0.592 611 E N 0.386 120.487 120.200 -0.164 0.000 2.110 611 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 611 E C 0.164 176.323 176.600 -0.735 0.000 0.988 611 E CA 1.082 57.169 56.400 -0.521 0.000 0.804 611 E CB 0.195 29.434 29.700 -0.768 0.000 0.745 611 E HN 0.426 nan 8.360 nan 0.000 0.458 612 F N -0.890 119.024 119.950 -0.060 0.000 2.772 612 F HA 0.451 4.978 4.527 -0.000 0.000 0.316 612 F C -0.131 175.615 175.800 -0.090 0.000 1.114 612 F CA -0.260 57.682 58.000 -0.096 0.000 1.191 612 F CB 1.381 40.282 39.000 -0.165 0.000 1.065 612 F HN -0.059 nan 8.300 nan 0.000 0.534 613 A N 0.535 123.393 122.820 0.064 0.000 2.398 613 A HA 0.645 4.965 4.320 -0.000 0.000 0.301 613 A C -0.518 177.129 177.584 0.105 0.000 1.041 613 A CA -0.881 51.184 52.037 0.046 0.000 0.711 613 A CB 1.005 19.993 19.000 -0.020 0.000 1.240 613 A HN 0.141 nan 8.150 nan 0.000 0.420 614 K N 1.445 121.886 120.400 0.068 0.000 2.350 614 K HA 0.259 4.579 4.320 -0.000 0.000 0.279 614 K C -0.159 176.503 176.600 0.103 0.000 1.027 614 K CA -0.075 56.250 56.287 0.063 0.000 0.969 614 K CB 0.798 33.314 32.500 0.026 0.000 0.954 614 K HN 0.692 nan 8.250 nan 0.000 0.474 615 E N 3.701 123.957 120.200 0.092 0.000 2.257 615 E HA 0.084 4.434 4.350 -0.000 0.000 0.278 615 E C -0.984 175.640 176.600 0.041 0.000 1.049 615 E CA -0.119 56.345 56.400 0.106 0.000 0.876 615 E CB 0.327 30.029 29.700 0.004 0.000 1.035 615 E HN 0.346 nan 8.360 nan 0.000 0.419 616 L N 3.299 124.551 121.223 0.048 0.000 2.357 616 L HA 0.320 4.660 4.340 -0.000 0.000 0.273 616 L C 0.366 177.250 176.870 0.023 0.000 1.080 616 L CA -0.869 53.987 54.840 0.027 0.000 0.803 616 L CB 0.961 43.037 42.059 0.028 0.000 1.174 616 L HN 0.549 nan 8.230 nan 0.000 0.443 617 D N 1.222 121.630 120.400 0.013 0.000 2.317 617 D HA 0.198 4.838 4.640 -0.000 0.000 0.252 617 D C 0.682 176.991 176.300 0.015 0.000 1.174 617 D CA -0.086 53.921 54.000 0.011 0.000 0.866 617 D CB 2.004 42.807 40.800 0.004 0.000 1.127 617 D HN 0.603 nan 8.370 nan 0.000 0.467 618 A N 3.066 125.897 122.820 0.018 0.000 2.070 618 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 618 A C 2.014 179.606 177.584 0.015 0.000 1.159 618 A CA 1.969 54.018 52.037 0.020 0.000 0.656 618 A CB -0.760 18.253 19.000 0.023 0.000 0.800 618 A HN 0.709 nan 8.150 nan 0.000 0.453 619 T N -2.213 112.348 114.554 0.011 0.000 2.977 619 T HA -0.103 4.247 4.350 -0.000 0.000 0.271 619 T C 1.278 175.982 174.700 0.006 0.000 1.105 619 T CA 1.438 63.543 62.100 0.008 0.000 1.116 619 T CB -0.456 68.415 68.868 0.005 0.000 0.878 619 T HN 0.399 nan 8.240 nan 0.000 0.509 620 N N 0.661 119.365 118.700 0.007 0.000 2.398 620 N HA 0.282 5.022 4.740 -0.000 0.000 0.188 620 N C -0.092 175.421 175.510 0.006 0.000 1.122 620 N CA 0.149 53.202 53.050 0.005 0.000 0.866 620 N CB 0.203 38.693 38.487 0.005 0.000 0.970 620 N HN 0.527 nan 8.380 nan 0.000 0.462 621 I N 0.580 121.156 120.570 0.009 0.000 2.354 621 I HA 0.179 4.349 4.170 -0.000 0.000 0.292 621 I C -0.287 175.834 176.117 0.007 0.000 0.989 621 I CA -0.310 60.996 61.300 0.010 0.000 1.188 621 I CB 1.606 39.617 38.000 0.019 0.000 1.342 621 I HN -0.269 nan 8.210 nan 0.000 0.457 622 S N 6.912 122.613 115.700 0.001 0.000 2.498 622 S HA 0.573 5.043 4.470 -0.000 0.000 0.317 622 S C -0.222 174.376 174.600 -0.003 0.000 1.090 622 S CA -0.550 57.649 58.200 -0.002 0.000 1.089 622 S CB 1.128 64.323 63.200 -0.009 0.000 0.997 622 S HN 0.343 nan 8.310 nan 0.000 0.470 623 I N 3.095 123.667 120.570 0.004 0.000 2.325 623 I HA 0.218 4.387 4.170 -0.000 0.000 0.291 623 I C 0.189 176.306 176.117 -0.000 0.000 1.019 623 I CA -0.391 60.913 61.300 0.007 0.000 1.302 623 I CB 1.244 39.255 38.000 0.018 0.000 1.401 623 I HN 0.572 nan 8.210 nan 0.000 0.485 624 D N 4.936 125.330 120.400 -0.009 0.000 2.320 624 D HA 0.056 4.696 4.640 -0.000 0.000 0.228 624 D C 0.370 176.671 176.300 0.002 0.000 0.978 624 D CA 1.207 55.199 54.000 -0.013 0.000 0.905 624 D CB 0.408 41.185 40.800 -0.037 0.000 1.051 624 D HN 0.531 nan 8.370 nan 0.000 0.471 625 K N -0.359 120.048 120.400 0.010 0.000 2.542 625 K HA 0.395 4.715 4.320 -0.000 0.000 0.259 625 K C -1.186 175.437 176.600 0.038 0.000 0.932 625 K CA -0.727 55.574 56.287 0.024 0.000 0.820 625 K CB 2.191 34.707 32.500 0.026 0.000 1.345 625 K HN -0.277 nan 8.250 nan 0.000 0.432 626 V N 3.066 123.003 119.914 0.038 0.000 2.425 626 V HA -0.016 4.104 4.120 -0.000 0.000 0.276 626 V C 0.992 177.117 176.094 0.053 0.000 1.017 626 V CA 0.066 62.393 62.300 0.046 0.000 1.062 626 V CB 0.682 32.528 31.823 0.038 0.000 0.997 626 V HN 0.651 nan 8.190 nan 0.000 0.476 627 V N 2.718 122.671 119.914 0.066 0.000 3.271 627 V HA 0.833 4.952 4.120 -0.000 0.000 0.327 627 V C 0.605 176.740 176.094 0.068 0.000 1.389 627 V CA 0.592 62.937 62.300 0.075 0.000 1.156 627 V CB -0.232 31.654 31.823 0.105 0.000 1.103 627 V HN 1.009 nan 8.190 nan 0.000 0.453 628 G N -0.777 108.059 108.800 0.060 0.000 2.320 628 G HA2 0.635 4.595 3.960 -0.000 0.000 0.297 628 G HA3 0.635 4.595 3.960 -0.000 0.000 0.297 628 G C -1.353 173.577 174.900 0.050 0.000 1.344 628 G CA -0.118 45.014 45.100 0.054 0.000 0.851 628 G HN 1.270 nan 8.290 nan 0.000 0.567 629 A N -0.682 122.163 122.820 0.043 0.000 2.353 629 A HA 0.932 5.252 4.320 -0.000 0.000 0.299 629 A C 0.382 177.987 177.584 0.035 0.000 1.089 629 A CA 0.452 52.510 52.037 0.036 0.000 0.736 629 A CB 1.382 20.395 19.000 0.021 0.000 1.195 629 A HN 2.120 nan 8.150 nan 0.000 0.447 630 G N -0.120 108.710 108.800 0.049 0.000 2.613 630 G HA2 0.457 4.417 3.960 -0.000 0.000 0.303 630 G HA3 0.457 4.417 3.960 -0.000 0.000 0.303 630 G C 0.560 175.449 174.900 -0.018 0.000 1.312 630 G CA 0.128 45.262 45.100 0.055 0.000 1.036 630 G HN 0.827 nan 8.290 nan 0.000 0.513 631 E N -1.094 119.054 120.200 -0.087 0.000 2.118 631 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 631 E C 1.088 177.367 176.600 -0.535 0.000 0.992 631 E CA 1.341 57.513 56.400 -0.380 0.000 0.804 631 E CB -0.106 29.226 29.700 -0.614 0.000 0.741 631 E HN 0.411 nan 8.360 nan 0.000 0.458 632 F N -1.012 118.954 119.950 0.027 0.000 2.682 632 F HA 0.406 4.933 4.527 -0.000 0.000 0.308 632 F C 0.789 176.481 175.800 -0.180 0.000 1.093 632 F CA 0.420 58.369 58.000 -0.085 0.000 1.244 632 F CB 1.709 40.634 39.000 -0.126 0.000 1.052 632 F HN 0.124 nan 8.300 nan 0.000 0.573 633 G N -0.431 108.387 108.800 0.031 0.000 2.362 633 G HA2 0.074 4.034 3.960 -0.000 0.000 0.288 633 G HA3 0.074 4.034 3.960 -0.000 0.000 0.288 633 G C -1.368 173.555 174.900 0.039 0.000 1.305 633 G CA -1.109 43.990 45.100 -0.002 0.000 0.910 633 G HN -0.207 nan 8.290 nan 0.000 0.518 634 E N -0.835 119.386 120.200 0.036 0.000 2.374 634 E HA 0.489 4.839 4.350 -0.000 0.000 0.260 634 E C -0.115 176.535 176.600 0.083 0.000 1.101 634 E CA -0.297 56.135 56.400 0.052 0.000 0.907 634 E CB 1.936 31.661 29.700 0.042 0.000 1.014 634 E HN 0.408 nan 8.360 nan 0.000 0.427 635 V N 1.707 121.672 119.914 0.084 0.000 2.459 635 V HA 0.284 4.404 4.120 -0.000 0.000 0.295 635 V C 0.075 176.220 176.094 0.086 0.000 1.029 635 V CA -0.661 61.698 62.300 0.099 0.000 0.874 635 V CB 1.463 33.346 31.823 0.100 0.000 0.985 635 V HN 0.750 nan 8.190 nan 0.000 0.438 636 C N 2.694 122.047 119.300 0.089 0.000 2.719 636 C HA 0.865 5.325 4.460 -0.000 0.000 0.327 636 C C 0.531 175.575 174.990 0.089 0.000 1.238 636 C CA -0.685 58.378 59.018 0.076 0.000 1.727 636 C CB 2.030 29.806 27.740 0.059 0.000 2.256 636 C HN 0.962 nan 8.230 nan 0.000 0.489 637 S N 0.123 115.865 115.700 0.070 0.000 2.664 637 S HA 0.988 5.458 4.470 -0.000 0.000 0.304 637 S C -0.251 174.338 174.600 -0.019 0.000 1.099 637 S CA 0.150 58.377 58.200 0.045 0.000 1.003 637 S CB 1.847 65.068 63.200 0.036 0.000 1.092 637 S HN 1.648 nan 8.310 nan 0.000 0.525 638 G N 0.582 109.337 108.800 -0.075 0.000 2.393 638 G HA2 0.525 4.485 3.960 -0.000 0.000 0.264 638 G HA3 0.525 4.485 3.960 -0.000 0.000 0.264 638 G C -1.869 172.977 174.900 -0.089 0.000 1.221 638 G CA -0.975 44.084 45.100 -0.069 0.000 0.912 638 G HN 0.771 nan 8.290 nan 0.000 0.483 639 R N -1.001 119.469 120.500 -0.050 0.000 2.744 639 R HA 0.668 5.008 4.340 -0.000 0.000 0.279 639 R C -1.799 174.491 176.300 -0.017 0.000 0.977 639 R CA -0.725 55.349 56.100 -0.043 0.000 0.906 639 R CB 2.399 32.674 30.300 -0.042 0.000 1.197 639 R HN 0.489 nan 8.270 nan 0.000 0.463 640 L N 2.101 123.318 121.223 -0.010 0.000 2.381 640 L HA 0.446 4.786 4.340 -0.000 0.000 0.274 640 L C -1.019 175.851 176.870 -0.001 0.000 0.988 640 L CA -0.382 54.458 54.840 0.001 0.000 0.824 640 L CB 1.600 43.665 42.059 0.009 0.000 1.263 640 L HN 0.451 nan 8.230 nan 0.000 0.410 641 K N 5.123 125.523 120.400 -0.001 0.000 2.262 641 K HA 0.507 4.827 4.320 -0.000 0.000 0.282 641 K C -0.823 175.778 176.600 0.001 0.000 1.066 641 K CA -0.418 55.868 56.287 -0.001 0.000 0.901 641 K CB 0.481 32.980 32.500 -0.002 0.000 1.089 641 K HN 0.704 nan 8.250 nan 0.000 0.476 642 L N 5.961 127.184 121.223 0.001 0.000 2.456 642 L HA 0.226 4.566 4.340 -0.000 0.000 0.257 642 L C -1.445 175.424 176.870 -0.001 0.000 1.162 642 L CA -2.009 52.832 54.840 0.001 0.000 0.808 642 L CB 0.484 42.543 42.059 0.001 0.000 1.136 642 L HN 0.579 nan 8.230 nan 0.000 0.466 643 P HA -0.161 nan 4.420 nan 0.000 0.218 643 P C 1.328 178.626 177.300 -0.004 0.000 1.148 643 P CA 1.190 64.288 63.100 -0.004 0.000 0.822 643 P CB 0.118 31.815 31.700 -0.005 0.000 0.784 644 S N -1.547 114.151 115.700 -0.003 0.000 2.603 644 S HA -0.008 4.462 4.470 -0.000 0.000 0.229 644 S C 0.813 175.411 174.600 -0.003 0.000 0.972 644 S CA 0.355 58.553 58.200 -0.004 0.000 0.935 644 S CB -0.813 62.385 63.200 -0.003 0.000 0.769 644 S HN -0.001 nan 8.310 nan 0.000 0.536 645 K N -0.449 119.949 120.400 -0.003 0.000 3.446 645 K HA -0.172 4.148 4.320 -0.000 0.000 0.312 645 K C -0.034 176.564 176.600 -0.003 0.000 1.329 645 K CA 1.170 57.456 56.287 -0.003 0.000 0.935 645 K CB -2.166 30.333 32.500 -0.003 0.000 1.281 645 K HN 0.726 nan 8.250 nan 0.000 0.457 646 K N 1.916 122.314 120.400 -0.002 0.000 2.326 646 K HA 0.140 4.460 4.320 -0.000 0.000 0.275 646 K C -0.411 176.188 176.600 -0.002 0.000 1.018 646 K CA 0.129 56.415 56.287 -0.002 0.000 0.962 646 K CB 0.544 33.043 32.500 -0.001 0.000 0.953 646 K HN 0.080 nan 8.250 nan 0.000 0.475 647 E N 4.355 124.552 120.200 -0.004 0.000 2.171 647 E HA 0.325 4.675 4.350 -0.000 0.000 0.271 647 E C -0.617 175.979 176.600 -0.007 0.000 0.916 647 E CA -0.687 55.709 56.400 -0.006 0.000 0.774 647 E CB 1.312 31.006 29.700 -0.010 0.000 1.128 647 E HN 0.524 nan 8.360 nan 0.000 0.403 648 I N -1.598 118.969 120.570 -0.006 0.000 2.785 648 I HA 0.553 4.723 4.170 -0.000 0.000 0.302 648 I C -0.232 175.875 176.117 -0.016 0.000 1.069 648 I CA -1.006 60.294 61.300 -0.001 0.000 1.045 648 I CB 2.191 40.200 38.000 0.015 0.000 1.236 648 I HN 0.171 nan 8.210 nan 0.000 0.429 649 S N 2.812 118.497 115.700 -0.025 0.000 2.565 649 S HA 0.604 5.074 4.470 -0.000 0.000 0.276 649 S C -0.129 174.480 174.600 0.016 0.000 1.326 649 S CA -0.546 57.598 58.200 -0.093 0.000 1.045 649 S CB 1.256 64.315 63.200 -0.234 0.000 0.918 649 S HN 0.636 nan 8.310 nan 0.000 0.505 650 V N -0.438 119.476 119.914 -0.001 0.000 3.114 650 V HA 0.964 5.084 4.120 -0.000 0.000 0.308 650 V C -0.388 175.790 176.094 0.139 0.000 1.168 650 V CA -1.453 60.905 62.300 0.096 0.000 1.015 650 V CB 1.404 33.259 31.823 0.054 0.000 1.050 650 V HN 0.897 nan 8.190 nan 0.000 0.433 651 A N 3.093 126.023 122.820 0.184 0.000 2.309 651 A HA 0.881 5.201 4.320 -0.000 0.000 0.298 651 A C -0.462 177.186 177.584 0.107 0.000 1.165 651 A CA -0.484 51.652 52.037 0.165 0.000 0.821 651 A CB 0.155 19.245 19.000 0.150 0.000 1.102 651 A HN 0.924 nan 8.150 nan 0.000 0.500 652 I N 2.505 123.136 120.570 0.100 0.000 2.411 652 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 652 I C -0.131 176.057 176.117 0.119 0.000 1.012 652 I CA -0.177 61.178 61.300 0.092 0.000 1.119 652 I CB 1.813 39.856 38.000 0.071 0.000 1.261 652 I HN 0.587 nan 8.210 nan 0.000 0.448 653 K N 4.492 124.985 120.400 0.155 0.000 2.183 653 K HA 0.529 4.849 4.320 -0.000 0.000 0.274 653 K C -0.144 176.648 176.600 0.319 0.000 1.009 653 K CA -0.517 55.917 56.287 0.245 0.000 0.888 653 K CB 1.703 34.392 32.500 0.315 0.000 1.078 653 K HN 0.640 nan 8.250 nan 0.000 0.459 654 T N 0.200 114.869 114.554 0.191 0.000 2.888 654 T HA 0.394 4.744 4.350 -0.000 0.000 0.284 654 T C -0.526 174.036 174.700 -0.230 0.000 1.017 654 T CA -1.021 61.111 62.100 0.054 0.000 1.022 654 T CB 1.068 69.951 68.868 0.025 0.000 1.013 654 T HN 0.270 nan 8.240 nan 0.000 0.465 655 L N 3.454 124.395 121.223 -0.470 0.000 2.290 655 L HA 0.403 4.743 4.340 -0.000 0.000 0.284 655 L C 0.527 177.254 176.870 -0.239 0.000 1.078 655 L CA -0.494 53.922 54.840 -0.708 0.000 0.815 655 L CB 0.336 41.837 42.059 -0.929 0.000 1.162 655 L HN 0.884 nan 8.230 nan 0.000 0.435 656 K N 3.883 124.211 120.400 -0.120 0.000 2.527 656 K HA 0.175 4.495 4.320 -0.000 0.000 0.278 656 K C -0.501 176.172 176.600 0.121 0.000 0.981 656 K CA -0.617 55.678 56.287 0.014 0.000 1.009 656 K CB 0.004 32.523 32.500 0.031 0.000 0.895 656 K HN 0.377 nan 8.250 nan 0.000 0.493 657 V N 2.692 122.659 119.914 0.088 0.000 2.673 657 V HA 0.153 4.273 4.120 -0.000 0.000 0.303 657 V C 1.541 177.664 176.094 0.049 0.000 1.046 657 V CA 1.268 63.622 62.300 0.090 0.000 1.126 657 V CB 0.186 32.033 31.823 0.041 0.000 0.934 657 V HN 1.096 nan 8.190 nan 0.000 0.487 658 G N 3.536 112.310 108.800 -0.043 0.000 2.143 658 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 658 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 658 G C -0.045 174.777 174.900 -0.130 0.000 0.991 658 G CA 0.238 45.259 45.100 -0.133 0.000 0.689 658 G HN 1.361 nan 8.290 nan 0.000 0.522 659 Y N 0.931 121.223 120.300 -0.014 0.000 2.757 659 Y HA 0.459 5.009 4.550 0.000 0.000 0.344 659 Y C 1.054 176.958 175.900 0.007 0.000 1.263 659 Y CA -0.340 57.757 58.100 -0.005 0.000 1.493 659 Y CB -0.088 38.354 38.460 -0.031 0.000 1.342 659 Y HN 0.533 nan 8.280 nan 0.000 0.627 660 T N -1.099 113.564 114.554 0.183 0.000 2.874 660 T HA 0.154 4.504 4.350 -0.000 0.000 0.281 660 T C 0.836 175.678 174.700 0.237 0.000 0.994 660 T CA -0.199 61.975 62.100 0.124 0.000 1.015 660 T CB 1.536 70.464 68.868 0.100 0.000 1.028 660 T HN 0.941 nan 8.240 nan 0.000 0.523 661 E N 0.299 120.588 120.200 0.149 0.000 2.118 661 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 661 E C 1.901 178.573 176.600 0.120 0.000 0.992 661 E CA 1.234 57.724 56.400 0.151 0.000 0.804 661 E CB -0.048 29.704 29.700 0.087 0.000 0.741 661 E HN 0.680 nan 8.360 nan 0.000 0.458 662 K N 0.887 121.352 120.400 0.107 0.000 2.032 662 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 662 K C 2.073 178.745 176.600 0.120 0.000 1.048 662 K CA 1.918 58.265 56.287 0.099 0.000 0.927 662 K CB -0.178 32.382 32.500 0.100 0.000 0.712 662 K HN 0.137 nan 8.250 nan 0.000 0.441 663 Q N -0.219 119.687 119.800 0.178 0.000 2.096 663 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 663 Q C 2.307 178.284 176.000 -0.039 0.000 0.982 663 Q CA 1.772 57.710 55.803 0.225 0.000 0.850 663 Q CB -0.209 28.724 28.738 0.324 0.000 0.901 663 Q HN 0.298 nan 8.270 nan 0.000 0.422 664 R N 0.806 121.299 120.500 -0.011 0.000 2.073 664 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 664 R C 2.168 178.414 176.300 -0.089 0.000 1.134 664 R CA 1.367 57.388 56.100 -0.131 0.000 0.952 664 R CB 0.044 30.286 30.300 -0.097 0.000 0.850 664 R HN 0.163 nan 8.270 nan 0.000 0.433 665 R N 0.110 120.585 120.500 -0.042 0.000 2.081 665 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 665 R C 1.857 178.102 176.300 -0.091 0.000 1.131 665 R CA 1.644 57.715 56.100 -0.048 0.000 0.960 665 R CB -0.250 30.046 30.300 -0.006 0.000 0.856 665 R HN 0.307 nan 8.270 nan 0.000 0.436 666 D N 0.182 120.518 120.400 -0.107 0.000 2.117 666 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 666 D C 1.553 177.626 176.300 -0.379 0.000 0.982 666 D CA 0.927 54.843 54.000 -0.140 0.000 0.828 666 D CB -0.273 40.567 40.800 0.067 0.000 0.967 666 D HN 0.049 nan 8.370 nan 0.000 0.464 667 F N 1.329 120.734 119.950 -0.907 0.000 2.051 667 F HA -0.116 4.411 4.527 -0.000 0.000 0.296 667 F C 2.132 177.686 175.800 -0.408 0.000 1.122 667 F CA 1.274 58.727 58.000 -0.911 0.000 1.201 667 F CB -0.412 38.069 39.000 -0.864 0.000 0.978 667 F HN -0.118 nan 8.300 nan 0.000 0.472 668 L N -0.472 120.570 121.223 -0.302 0.000 2.156 668 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 668 L C 2.721 179.443 176.870 -0.248 0.000 1.095 668 L CA 0.989 55.644 54.840 -0.308 0.000 0.770 668 L CB -1.455 40.494 42.059 -0.183 0.000 0.914 668 L HN 0.340 nan 8.230 nan 0.000 0.439 669 G N -0.562 108.125 108.800 -0.188 0.000 2.422 669 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 669 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 669 G C 1.519 176.337 174.900 -0.137 0.000 1.146 669 G CA 0.403 45.426 45.100 -0.128 0.000 0.769 669 G HN 0.284 nan 8.290 nan 0.000 0.547 670 E N 0.955 121.062 120.200 -0.156 0.000 2.106 670 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 670 E C 2.839 179.345 176.600 -0.158 0.000 0.984 670 E CA 1.026 57.364 56.400 -0.103 0.000 0.806 670 E CB -0.266 29.400 29.700 -0.058 0.000 0.750 670 E HN 0.294 nan 8.360 nan 0.000 0.458 671 A N 0.656 123.330 122.820 -0.244 0.000 1.908 671 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 671 A C 2.468 179.920 177.584 -0.219 0.000 1.181 671 A CA 1.900 53.794 52.037 -0.239 0.000 0.627 671 A CB -0.608 18.215 19.000 -0.295 0.000 0.818 671 A HN 0.279 nan 8.150 nan 0.000 0.445 672 S N -0.229 115.355 115.700 -0.193 0.000 2.383 672 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 672 S C 1.771 176.170 174.600 -0.334 0.000 1.030 672 S CA 1.574 59.687 58.200 -0.145 0.000 1.002 672 S CB -0.472 62.689 63.200 -0.066 0.000 0.829 672 S HN 0.562 nan 8.310 nan 0.000 0.467 673 I N 1.065 121.396 120.570 -0.398 0.000 2.193 673 I HA -0.148 4.022 4.170 -0.000 0.000 0.240 673 I C 2.521 178.032 176.117 -1.011 0.000 1.084 673 I CA 1.074 61.965 61.300 -0.682 0.000 1.365 673 I CB -0.316 37.407 38.000 -0.461 0.000 1.064 673 I HN 0.296 nan 8.210 nan 0.000 0.410 674 M N 0.936 120.094 119.600 -0.737 0.000 2.144 674 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 674 M C 2.050 178.041 176.300 -0.515 0.000 1.067 674 M CA 2.303 57.199 55.300 -0.673 0.000 1.095 674 M CB -0.479 31.960 32.600 -0.269 0.000 1.365 674 M HN 0.283 nan 8.290 nan 0.000 0.406 675 G N -0.468 108.081 108.800 -0.419 0.000 2.559 675 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 675 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 675 G C 1.199 175.885 174.900 -0.355 0.000 1.126 675 G CA 0.290 45.240 45.100 -0.250 0.000 0.778 675 G HN 0.627 nan 8.290 nan 0.000 0.543 676 Q N -0.845 118.445 119.800 -0.850 0.000 2.435 676 Q HA 0.090 4.430 4.340 -0.000 0.000 0.207 676 Q C -0.369 175.220 176.000 -0.686 0.000 0.956 676 Q CA 0.238 55.438 55.803 -1.006 0.000 0.917 676 Q CB 0.183 27.996 28.738 -1.543 0.000 0.997 676 Q HN 0.470 nan 8.270 nan 0.000 0.497 677 F N 0.475 120.303 119.950 -0.203 0.000 2.444 677 F HA 0.293 4.820 4.527 -0.000 0.000 0.342 677 F C -0.113 175.729 175.800 0.070 0.000 1.121 677 F CA -2.023 55.981 58.000 0.006 0.000 0.997 677 F CB 1.215 40.159 39.000 -0.093 0.000 1.130 677 F HN -0.251 nan 8.300 nan 0.000 0.454 678 D N 2.679 123.276 120.400 0.329 0.000 2.408 678 D HA 0.177 4.817 4.640 -0.000 0.000 0.261 678 D C -1.340 174.983 176.300 0.038 0.000 1.190 678 D CA -0.007 54.074 54.000 0.135 0.000 0.910 678 D CB 0.186 41.030 40.800 0.073 0.000 1.097 678 D HN 0.594 nan 8.370 nan 0.000 0.522 679 H N 3.449 122.482 119.070 -0.062 0.000 3.038 679 H HA 0.258 4.814 4.556 0.000 0.000 0.362 679 H C -2.205 173.077 175.328 -0.077 0.000 1.167 679 H CA -1.363 54.585 56.048 -0.167 0.000 1.197 679 H CB 2.722 32.364 29.762 -0.200 0.000 1.840 679 H HN 0.085 nan 8.280 nan 0.000 0.540 680 P HA -0.038 nan 4.420 nan 0.000 0.225 680 P C -0.067 177.251 177.300 0.030 0.000 1.148 680 P CA 0.968 63.984 63.100 -0.140 0.000 0.779 680 P CB 0.386 31.948 31.700 -0.230 0.000 0.780 681 N N -0.730 118.134 118.700 0.272 0.000 2.275 681 N HA 0.257 4.996 4.740 -0.000 0.000 0.236 681 N C -0.085 175.511 175.510 0.144 0.000 1.154 681 N CA -0.105 53.061 53.050 0.194 0.000 0.866 681 N CB 0.294 38.884 38.487 0.172 0.000 1.093 681 N HN 0.147 nan 8.380 nan 0.000 0.515 682 I N 0.850 121.529 120.570 0.182 0.000 2.545 682 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 682 I C -0.210 176.010 176.117 0.172 0.000 1.040 682 I CA -1.021 60.380 61.300 0.169 0.000 1.068 682 I CB 2.020 40.123 38.000 0.173 0.000 1.251 682 I HN -0.111 nan 8.210 nan 0.000 0.424 683 I N 5.086 125.772 120.570 0.193 0.000 2.741 683 I HA -0.025 4.145 4.170 -0.000 0.000 0.288 683 I C 0.834 177.031 176.117 0.133 0.000 1.192 683 I CA 0.524 61.910 61.300 0.143 0.000 1.426 683 I CB -0.034 38.052 38.000 0.143 0.000 1.367 683 I HN 0.635 nan 8.210 nan 0.000 0.563 684 R N 6.156 126.706 120.500 0.083 0.000 2.298 684 R HA 0.232 4.572 4.340 -0.000 0.000 0.310 684 R C -0.696 175.630 176.300 0.044 0.000 1.068 684 R CA -0.740 55.397 56.100 0.060 0.000 0.957 684 R CB 0.621 30.947 30.300 0.043 0.000 1.003 684 R HN 0.437 nan 8.270 nan 0.000 0.454 685 L N 5.080 126.316 121.223 0.022 0.000 2.325 685 L HA 0.139 4.479 4.340 -0.000 0.000 0.284 685 L C 0.738 177.612 176.870 0.007 0.000 1.089 685 L CA 0.433 55.273 54.840 0.001 0.000 0.836 685 L CB 1.135 43.172 42.059 -0.037 0.000 1.184 685 L HN 0.742 nan 8.230 nan 0.000 0.444 686 E N 3.766 123.974 120.200 0.013 0.000 2.112 686 E HA 0.230 4.580 4.350 -0.000 0.000 0.190 686 E C 0.776 177.384 176.600 0.012 0.000 0.979 686 E CA 0.840 57.250 56.400 0.016 0.000 0.814 686 E CB 0.191 29.904 29.700 0.022 0.000 0.762 686 E HN 0.864 nan 8.360 nan 0.000 0.460 687 G N -0.449 108.354 108.800 0.006 0.000 2.341 687 G HA2 0.281 4.241 3.960 -0.000 0.000 0.293 687 G HA3 0.281 4.241 3.960 -0.000 0.000 0.293 687 G C -1.206 173.692 174.900 -0.002 0.000 1.298 687 G CA -0.350 44.755 45.100 0.009 0.000 0.868 687 G HN 0.175 nan 8.290 nan 0.000 0.540 688 V N -2.881 117.039 119.914 0.010 0.000 3.074 688 V HA 0.931 5.051 4.120 -0.000 0.000 0.314 688 V C -0.522 175.598 176.094 0.044 0.000 1.117 688 V CA -1.160 61.139 62.300 -0.002 0.000 1.014 688 V CB 1.764 33.549 31.823 -0.065 0.000 1.057 688 V HN 1.161 nan 8.190 nan 0.000 0.438 689 V N 2.348 122.289 119.914 0.045 0.000 2.407 689 V HA 0.542 4.662 4.120 -0.000 0.000 0.291 689 V C 0.925 177.051 176.094 0.053 0.000 1.018 689 V CA 0.582 62.918 62.300 0.059 0.000 0.842 689 V CB 1.099 32.953 31.823 0.051 0.000 0.996 689 V HN 1.226 nan 8.190 nan 0.000 0.426 690 T N 0.220 114.816 114.554 0.070 0.000 2.964 690 T HA 0.121 4.471 4.350 -0.000 0.000 0.250 690 T C 1.186 175.927 174.700 0.068 0.000 0.982 690 T CA -0.248 61.884 62.100 0.053 0.000 0.959 690 T CB 0.153 69.042 68.868 0.035 0.000 1.141 690 T HN 0.376 nan 8.240 nan 0.000 0.494 691 K N 2.558 123.005 120.400 0.078 0.000 2.486 691 K HA 0.191 4.511 4.320 -0.000 0.000 0.194 691 K C 0.907 177.535 176.600 0.048 0.000 1.033 691 K CA 0.395 56.718 56.287 0.060 0.000 1.004 691 K CB 0.058 32.586 32.500 0.047 0.000 0.798 691 K HN 0.654 nan 8.250 nan 0.000 0.495 692 S N -0.059 115.671 115.700 0.049 0.000 2.661 692 S HA 0.574 5.044 4.470 -0.000 0.000 0.285 692 S C -0.888 173.743 174.600 0.051 0.000 1.138 692 S CA -1.047 57.181 58.200 0.046 0.000 0.855 692 S CB 2.497 65.719 63.200 0.037 0.000 1.136 692 S HN -0.057 nan 8.310 nan 0.000 0.484 693 K N 1.030 121.464 120.400 0.056 0.000 2.318 693 K HA 0.608 4.928 4.320 -0.000 0.000 0.249 693 K C -2.669 173.963 176.600 0.052 0.000 0.942 693 K CA -1.911 54.415 56.287 0.066 0.000 0.808 693 K CB 1.049 33.613 32.500 0.107 0.000 1.189 693 K HN 0.568 nan 8.250 nan 0.000 0.428 694 P HA 0.055 nan 4.420 nan 0.000 0.269 694 P C -0.304 177.008 177.300 0.019 0.000 1.209 694 P CA -0.450 62.671 63.100 0.035 0.000 0.776 694 P CB 0.441 32.153 31.700 0.020 0.000 0.876 695 V N 3.486 123.384 119.914 -0.027 0.000 2.763 695 V HA 0.081 4.201 4.120 -0.000 0.000 0.306 695 V C 0.804 176.954 176.094 0.094 0.000 1.059 695 V CA 0.593 62.892 62.300 -0.002 0.000 1.138 695 V CB -0.180 31.585 31.823 -0.097 0.000 0.940 695 V HN 0.540 nan 8.190 nan 0.000 0.489 696 M N 5.230 124.919 119.600 0.147 0.000 2.572 696 M HA 0.609 5.089 4.480 -0.000 0.000 0.299 696 M C -1.187 175.194 176.300 0.134 0.000 1.205 696 M CA -0.422 54.990 55.300 0.187 0.000 0.876 696 M CB 2.696 35.358 32.600 0.103 0.000 1.728 696 M HN 0.365 nan 8.290 nan 0.000 0.458 697 I N 2.135 122.769 120.570 0.106 0.000 2.436 697 I HA 0.489 4.659 4.170 -0.000 0.000 0.289 697 I C -1.008 175.117 176.117 0.013 0.000 1.010 697 I CA -0.986 60.282 61.300 -0.053 0.000 1.098 697 I CB 1.960 39.787 38.000 -0.289 0.000 1.266 697 I HN 0.298 nan 8.210 nan 0.000 0.434 698 V N 4.983 124.902 119.914 0.007 0.000 2.384 698 V HA 0.548 4.667 4.120 -0.000 0.000 0.287 698 V C 0.208 176.318 176.094 0.026 0.000 1.020 698 V CA -0.375 61.943 62.300 0.030 0.000 0.850 698 V CB 1.602 33.444 31.823 0.032 0.000 0.987 698 V HN 0.892 nan 8.190 nan 0.000 0.436 699 T N 0.668 115.250 114.554 0.046 0.000 2.907 699 T HA 0.636 4.986 4.350 -0.000 0.000 0.290 699 T C -0.344 174.399 174.700 0.072 0.000 1.066 699 T CA -0.906 61.224 62.100 0.050 0.000 1.012 699 T CB 1.897 70.796 68.868 0.052 0.000 1.184 699 T HN 0.805 nan 8.240 nan 0.000 0.522 700 E N 0.562 120.802 120.200 0.067 0.000 2.415 700 E HA 0.107 4.457 4.350 -0.000 0.000 0.262 700 E C -1.090 175.577 176.600 0.113 0.000 1.038 700 E CA -0.794 55.655 56.400 0.083 0.000 0.921 700 E CB 0.277 30.010 29.700 0.055 0.000 0.950 700 E HN 0.633 nan 8.360 nan 0.000 0.438 701 Y N 3.456 123.760 120.300 0.006 0.000 2.319 701 Y HA 0.192 4.742 4.550 -0.000 0.000 0.328 701 Y C -0.536 175.359 175.900 -0.008 0.000 1.133 701 Y CA -0.633 57.470 58.100 0.004 0.000 1.265 701 Y CB 0.884 39.347 38.460 0.005 0.000 1.218 701 Y HN 0.466 nan 8.280 nan 0.000 0.508 702 M N 6.541 125.755 119.600 -0.643 0.000 2.018 702 M HA 0.151 4.631 4.480 -0.000 0.000 0.311 702 M C 0.766 176.615 176.300 -0.752 0.000 0.928 702 M CA -0.265 54.721 55.300 -0.523 0.000 0.911 702 M CB 1.204 33.639 32.600 -0.275 0.000 1.447 702 M HN 0.868 nan 8.290 nan 0.000 0.407 703 E N 2.270 122.045 120.200 -0.708 0.000 2.153 703 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 703 E C 0.662 177.111 176.600 -0.253 0.000 0.988 703 E CA 1.174 57.259 56.400 -0.526 0.000 0.811 703 E CB 0.503 30.129 29.700 -0.123 0.000 0.746 703 E HN 0.569 nan 8.360 nan 0.000 0.466 704 N N -0.035 118.496 118.700 -0.281 0.000 2.336 704 N HA 0.066 4.806 4.740 -0.000 0.000 0.189 704 N C 0.648 176.053 175.510 -0.174 0.000 1.113 704 N CA 0.787 53.681 53.050 -0.261 0.000 0.858 704 N CB 0.926 38.992 38.487 -0.702 0.000 0.970 704 N HN 0.281 nan 8.380 nan 0.000 0.471 705 G N 0.531 109.229 108.800 -0.169 0.000 2.539 705 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.256 705 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.256 705 G C -0.401 174.463 174.900 -0.060 0.000 1.233 705 G CA -0.257 44.796 45.100 -0.078 0.000 0.936 705 G HN 0.248 nan 8.290 nan 0.000 0.571 706 S N 0.049 115.752 115.700 0.004 0.000 2.564 706 S HA 0.316 4.786 4.470 -0.000 0.000 0.278 706 S C 1.497 176.138 174.600 0.068 0.000 1.333 706 S CA 0.146 58.354 58.200 0.014 0.000 1.048 706 S CB 1.462 64.677 63.200 0.024 0.000 0.900 706 S HN 1.136 nan 8.310 nan 0.000 0.505 707 L N 3.360 124.609 121.223 0.045 0.000 2.093 707 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 707 L C 2.139 179.114 176.870 0.175 0.000 1.085 707 L CA 1.943 56.845 54.840 0.104 0.000 0.755 707 L CB -0.773 41.304 42.059 0.031 0.000 0.904 707 L HN 0.852 nan 8.230 nan 0.000 0.435 708 D N -1.174 119.302 120.400 0.125 0.000 2.097 708 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 708 D C 1.931 178.324 176.300 0.156 0.000 0.989 708 D CA 1.767 55.850 54.000 0.138 0.000 0.827 708 D CB -0.774 40.104 40.800 0.131 0.000 0.966 708 D HN 0.517 nan 8.370 nan 0.000 0.456 709 S N -0.177 115.614 115.700 0.151 0.000 2.383 709 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 709 S C 2.064 176.779 174.600 0.191 0.000 1.026 709 S CA 0.582 58.867 58.200 0.142 0.000 0.981 709 S CB -1.137 62.135 63.200 0.119 0.000 0.818 709 S HN 0.291 nan 8.310 nan 0.000 0.472 710 F N 2.646 122.664 119.950 0.112 0.000 2.102 710 F HA 0.089 4.616 4.527 -0.000 0.000 0.298 710 F C 1.962 177.948 175.800 0.309 0.000 1.105 710 F CA 1.217 59.336 58.000 0.197 0.000 1.239 710 F CB -0.440 38.660 39.000 0.167 0.000 0.991 710 F HN 0.122 nan 8.300 nan 0.000 0.474 711 L N -0.091 121.282 121.223 0.250 0.000 2.141 711 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 711 L C 2.569 179.558 176.870 0.199 0.000 1.094 711 L CA 1.183 56.176 54.840 0.255 0.000 0.763 711 L CB -0.641 41.554 42.059 0.227 0.000 0.908 711 L HN 0.072 nan 8.230 nan 0.000 0.437 712 R N 0.268 120.834 120.500 0.111 0.000 2.159 712 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 712 R C 2.069 178.317 176.300 -0.087 0.000 1.131 712 R CA 1.140 57.265 56.100 0.041 0.000 0.982 712 R CB -0.143 30.186 30.300 0.048 0.000 0.868 712 R HN 0.341 nan 8.270 nan 0.000 0.453 713 K N -0.626 119.647 120.400 -0.211 0.000 2.432 713 K HA -0.021 4.299 4.320 -0.000 0.000 0.196 713 K C 0.449 176.579 176.600 -0.784 0.000 1.038 713 K CA 0.666 56.656 56.287 -0.495 0.000 0.986 713 K CB 0.329 32.453 32.500 -0.627 0.000 0.782 713 K HN 0.316 nan 8.250 nan 0.000 0.485 714 H N -0.100 118.842 119.070 -0.214 0.000 2.549 714 H HA 0.080 4.636 4.556 0.000 0.000 0.253 714 H C -0.838 174.249 175.328 -0.401 0.000 1.170 714 H CA -0.787 55.060 56.048 -0.334 0.000 0.943 714 H CB -0.080 29.370 29.762 -0.519 0.000 1.849 714 H HN 0.101 nan 8.280 nan 0.000 0.603 715 D N 1.304 121.504 120.400 -0.334 0.000 2.581 715 D HA 0.062 4.702 4.640 -0.000 0.000 0.238 715 D C 1.102 176.883 176.300 -0.865 0.000 1.145 715 D CA 1.224 54.821 54.000 -0.671 0.000 0.866 715 D CB 0.411 41.005 40.800 -0.344 0.000 1.151 715 D HN 0.517 nan 8.370 nan 0.000 0.500 716 A N 3.620 125.485 122.820 -1.592 0.000 2.861 716 A HA -0.314 4.006 4.320 -0.000 0.000 0.261 716 A C 1.364 178.699 177.584 -0.415 0.000 1.351 716 A CA 1.758 53.319 52.037 -0.794 0.000 0.904 716 A CB -2.088 16.670 19.000 -0.402 0.000 1.076 716 A HN 0.742 nan 8.150 nan 0.000 0.729 717 Q N -1.929 117.594 119.800 -0.462 0.000 2.356 717 Q HA 0.359 4.699 4.340 -0.000 0.000 0.205 717 Q C -0.152 175.613 176.000 -0.392 0.000 0.901 717 Q CA 0.216 55.775 55.803 -0.407 0.000 0.938 717 Q CB 0.374 28.795 28.738 -0.529 0.000 1.081 717 Q HN 0.739 nan 8.270 nan 0.000 0.517 718 F N 0.795 120.857 119.950 0.186 0.000 2.483 718 F HA 0.256 4.783 4.527 -0.000 0.000 0.329 718 F C 1.009 176.886 175.800 0.129 0.000 1.064 718 F CA -1.283 56.809 58.000 0.153 0.000 0.986 718 F CB 0.902 40.003 39.000 0.168 0.000 1.218 718 F HN -0.214 nan 8.300 nan 0.000 0.484 719 T N -1.736 112.993 114.554 0.292 0.000 2.868 719 T HA 0.277 4.627 4.350 -0.000 0.000 0.292 719 T C 1.030 175.814 174.700 0.141 0.000 1.028 719 T CA -0.749 61.450 62.100 0.166 0.000 1.059 719 T CB 1.078 70.013 68.868 0.112 0.000 0.991 719 T HN 0.326 nan 8.240 nan 0.000 0.531 720 V N 1.993 121.964 119.914 0.094 0.000 2.392 720 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 720 V C 2.587 178.702 176.094 0.035 0.000 1.059 720 V CA 1.388 63.723 62.300 0.058 0.000 1.051 720 V CB -0.837 31.012 31.823 0.042 0.000 0.658 720 V HN 0.804 nan 8.190 nan 0.000 0.455 721 I N -0.236 120.357 120.570 0.037 0.000 2.286 721 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 721 I C 2.583 178.705 176.117 0.008 0.000 1.115 721 I CA 1.612 62.924 61.300 0.021 0.000 1.392 721 I CB -0.954 37.059 38.000 0.022 0.000 1.065 721 I HN 0.473 nan 8.210 nan 0.000 0.418 722 Q N 0.313 120.125 119.800 0.021 0.000 2.084 722 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 722 Q C 2.420 178.373 176.000 -0.079 0.000 0.978 722 Q CA 1.315 57.103 55.803 -0.025 0.000 0.844 722 Q CB -0.095 28.646 28.738 0.005 0.000 0.898 722 Q HN 0.482 nan 8.270 nan 0.000 0.426 723 L N -0.185 121.007 121.223 -0.053 0.000 2.083 723 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 723 L C 2.332 179.162 176.870 -0.068 0.000 1.083 723 L CA 0.700 55.483 54.840 -0.096 0.000 0.752 723 L CB -0.433 41.568 42.059 -0.097 0.000 0.899 723 L HN 0.106 nan 8.230 nan 0.000 0.433 724 V N 0.211 120.105 119.914 -0.033 0.000 2.427 724 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 724 V C 2.656 178.744 176.094 -0.010 0.000 1.051 724 V CA 1.896 64.189 62.300 -0.012 0.000 1.048 724 V CB -1.238 30.586 31.823 0.001 0.000 0.666 724 V HN 0.564 nan 8.190 nan 0.000 0.456 725 G N -0.330 108.455 108.800 -0.025 0.000 2.476 725 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 725 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 725 G C 1.620 176.498 174.900 -0.036 0.000 1.164 725 G CA 1.372 46.454 45.100 -0.029 0.000 0.768 725 G HN 0.433 nan 8.290 nan 0.000 0.560 726 M N -0.159 119.402 119.600 -0.066 0.000 2.080 726 M HA -0.012 4.468 4.480 -0.000 0.000 0.260 726 M C 2.622 178.910 176.300 -0.019 0.000 1.068 726 M CA 1.263 56.521 55.300 -0.070 0.000 1.109 726 M CB -0.474 32.059 32.600 -0.112 0.000 1.342 726 M HN 0.145 nan 8.290 nan 0.000 0.405 727 L N -0.832 120.391 121.223 0.000 0.000 2.093 727 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 727 L C 2.815 179.783 176.870 0.164 0.000 1.085 727 L CA 0.908 55.797 54.840 0.081 0.000 0.755 727 L CB -0.667 41.429 42.059 0.062 0.000 0.904 727 L HN 0.300 nan 8.230 nan 0.000 0.435 728 R N 0.634 121.185 120.500 0.085 0.000 2.075 728 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 728 R C 2.128 178.460 176.300 0.054 0.000 1.126 728 R CA 1.626 57.765 56.100 0.066 0.000 0.963 728 R CB -0.715 29.604 30.300 0.031 0.000 0.858 728 R HN 0.392 nan 8.270 nan 0.000 0.435 729 G N 1.184 110.007 108.800 0.037 0.000 2.418 729 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 729 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 729 G C 1.709 176.632 174.900 0.039 0.000 1.158 729 G CA 0.829 45.948 45.100 0.031 0.000 0.771 729 G HN 0.312 nan 8.290 nan 0.000 0.545 730 I N 1.492 122.101 120.570 0.065 0.000 2.163 730 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 730 I C 3.311 179.465 176.117 0.060 0.000 1.085 730 I CA 1.137 62.489 61.300 0.086 0.000 1.347 730 I CB -0.279 37.818 38.000 0.163 0.000 1.044 730 I HN 0.238 nan 8.210 nan 0.000 0.408 731 A N -0.373 122.516 122.820 0.115 0.000 1.940 731 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 731 A C 2.489 179.985 177.584 -0.146 0.000 1.176 731 A CA 2.296 54.263 52.037 -0.117 0.000 0.631 731 A CB -0.790 18.115 19.000 -0.158 0.000 0.814 731 A HN 0.416 nan 8.150 nan 0.000 0.446 732 S N -0.747 114.922 115.700 -0.052 0.000 2.368 732 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 732 S C 2.062 176.559 174.600 -0.172 0.000 1.029 732 S CA 1.641 59.833 58.200 -0.014 0.000 0.988 732 S CB -0.681 62.587 63.200 0.114 0.000 0.838 732 S HN 0.689 nan 8.310 nan 0.000 0.462 733 G N 1.679 110.359 108.800 -0.199 0.000 2.446 733 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 733 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 733 G C 1.462 176.094 174.900 -0.447 0.000 1.168 733 G CA 1.058 45.917 45.100 -0.401 0.000 0.771 733 G HN 0.418 nan 8.290 nan 0.000 0.551 734 M N 0.497 119.793 119.600 -0.506 0.000 2.213 734 M HA 0.043 4.523 4.480 -0.000 0.000 0.263 734 M C 2.324 178.140 176.300 -0.807 0.000 1.062 734 M CA 0.828 55.619 55.300 -0.848 0.000 1.105 734 M CB -0.794 30.890 32.600 -1.527 0.000 1.385 734 M HN 0.172 nan 8.290 nan 0.000 0.417 735 K N -0.255 119.836 120.400 -0.515 0.000 2.032 735 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 735 K C 2.085 178.618 176.600 -0.110 0.000 1.048 735 K CA 1.540 57.733 56.287 -0.156 0.000 0.927 735 K CB -0.546 31.942 32.500 -0.019 0.000 0.712 735 K HN 0.294 nan 8.250 nan 0.000 0.441 736 Y N 1.539 121.635 120.300 -0.341 0.000 2.163 736 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 736 Y C 2.295 178.023 175.900 -0.287 0.000 1.136 736 Y CA 1.469 59.389 58.100 -0.300 0.000 1.147 736 Y CB -0.581 37.586 38.460 -0.489 0.000 0.987 736 Y HN 0.070 nan 8.280 nan 0.000 0.509 737 L N -0.294 120.631 121.223 -0.496 0.000 2.013 737 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 737 L C 2.620 179.336 176.870 -0.257 0.000 1.073 737 L CA 2.362 56.847 54.840 -0.592 0.000 0.753 737 L CB -0.708 41.053 42.059 -0.497 0.000 0.890 737 L HN 0.445 nan 8.230 nan 0.000 0.432 738 S N -1.505 114.097 115.700 -0.164 0.000 2.368 738 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 738 S C 1.666 176.256 174.600 -0.016 0.000 1.029 738 S CA 1.074 59.271 58.200 -0.004 0.000 0.988 738 S CB -0.705 62.574 63.200 0.131 0.000 0.838 738 S HN 0.453 nan 8.310 nan 0.000 0.462 739 D N 1.491 121.852 120.400 -0.064 0.000 2.190 739 D HA -0.035 4.605 4.640 -0.000 0.000 0.200 739 D C 1.624 177.870 176.300 -0.089 0.000 0.992 739 D CA 1.091 55.057 54.000 -0.056 0.000 0.854 739 D CB -0.247 40.531 40.800 -0.037 0.000 0.936 739 D HN 0.346 nan 8.370 nan 0.000 0.462 740 M N -1.096 118.404 119.600 -0.165 0.000 2.618 740 M HA 0.177 4.657 4.480 -0.000 0.000 0.240 740 M C 1.213 177.570 176.300 0.094 0.000 1.123 740 M CA 0.511 55.783 55.300 -0.047 0.000 1.060 740 M CB -0.062 32.520 32.600 -0.029 0.000 1.535 740 M HN 0.139 nan 8.290 nan 0.000 0.507 741 G N 0.429 109.255 108.800 0.044 0.000 2.132 741 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.234 741 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.234 741 G C -0.357 174.491 174.900 -0.087 0.000 0.989 741 G CA -0.248 44.839 45.100 -0.022 0.000 0.676 741 G HN 0.467 nan 8.290 nan 0.000 0.522 742 Y N -1.084 119.222 120.300 0.010 0.000 2.361 742 Y HA 0.582 5.132 4.550 0.000 0.000 0.332 742 Y C 0.474 176.404 175.900 0.051 0.000 1.101 742 Y CA -0.686 57.440 58.100 0.043 0.000 1.137 742 Y CB 2.217 40.744 38.460 0.112 0.000 1.207 742 Y HN 0.186 nan 8.280 nan 0.000 0.463 743 V N 4.462 124.492 119.914 0.193 0.000 2.398 743 V HA 0.150 4.270 4.120 -0.000 0.000 0.286 743 V C 0.648 176.870 176.094 0.214 0.000 1.026 743 V CA -0.182 62.236 62.300 0.196 0.000 0.868 743 V CB 0.971 32.888 31.823 0.157 0.000 0.982 743 V HN 1.003 nan 8.190 nan 0.000 0.443 744 H N 6.200 125.354 119.070 0.140 0.000 2.326 744 H HA -0.002 4.554 4.556 -0.000 0.000 0.301 744 H C 1.566 176.919 175.328 0.042 0.000 1.081 744 H CA 2.185 58.292 56.048 0.099 0.000 1.334 744 H CB 0.355 30.140 29.762 0.039 0.000 1.385 744 H HN 0.850 nan 8.280 nan 0.000 0.504 745 R N -0.925 119.731 120.500 0.260 0.000 3.922 745 R HA -0.180 4.160 4.340 -0.000 0.000 0.447 745 R C -0.065 176.368 176.300 0.221 0.000 1.035 745 R CA 1.270 57.462 56.100 0.153 0.000 1.289 745 R CB -1.478 28.683 30.300 -0.232 0.000 1.906 745 R HN 0.329 nan 8.270 nan 0.000 0.540 746 D N 0.126 120.763 120.400 0.394 0.000 2.582 746 D HA 0.117 4.757 4.640 -0.000 0.000 0.246 746 D C -0.661 175.681 176.300 0.070 0.000 1.334 746 D CA -0.397 53.741 54.000 0.230 0.000 0.805 746 D CB 0.400 41.260 40.800 0.099 0.000 1.087 746 D HN 0.044 nan 8.370 nan 0.000 0.499 747 L N 1.823 123.047 121.223 0.003 0.000 2.562 747 L HA 0.504 4.844 4.340 -0.000 0.000 0.271 747 L C -0.503 176.320 176.870 -0.079 0.000 1.167 747 L CA 0.219 54.915 54.840 -0.240 0.000 0.917 747 L CB -0.077 41.924 42.059 -0.097 0.000 1.187 747 L HN 0.115 nan 8.230 nan 0.000 0.482 748 A N 4.075 126.766 122.820 -0.215 0.000 2.605 748 A HA 0.699 5.019 4.320 -0.000 0.000 0.294 748 A C 0.528 178.031 177.584 -0.135 0.000 1.062 748 A CA -0.187 51.676 52.037 -0.290 0.000 0.682 748 A CB 0.557 18.918 19.000 -1.065 0.000 1.278 748 A HN 1.061 nan 8.150 nan 0.000 0.410 749 A N 0.972 123.811 122.820 0.031 0.000 1.978 749 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 749 A C 1.931 179.501 177.584 -0.023 0.000 1.170 749 A CA 2.048 54.102 52.037 0.028 0.000 0.636 749 A CB -0.596 18.472 19.000 0.114 0.000 0.810 749 A HN 1.114 nan 8.150 nan 0.000 0.448 750 R N -0.890 119.568 120.500 -0.070 0.000 2.237 750 R HA -0.008 4.332 4.340 -0.000 0.000 0.219 750 R C 0.373 176.613 176.300 -0.101 0.000 1.080 750 R CA 1.499 57.554 56.100 -0.075 0.000 0.995 750 R CB -0.389 29.843 30.300 -0.113 0.000 0.875 750 R HN 0.322 nan 8.270 nan 0.000 0.462 751 N N 0.439 119.052 118.700 -0.146 0.000 2.235 751 N HA 0.164 4.904 4.740 -0.000 0.000 0.209 751 N C -0.722 174.701 175.510 -0.145 0.000 1.122 751 N CA 0.098 53.062 53.050 -0.144 0.000 0.845 751 N CB 0.623 39.012 38.487 -0.163 0.000 1.004 751 N HN 0.130 nan 8.380 nan 0.000 0.499 752 I N 1.494 121.997 120.570 -0.111 0.000 2.412 752 I HA 0.366 4.536 4.170 -0.000 0.000 0.296 752 I C 0.276 176.347 176.117 -0.078 0.000 0.987 752 I CA -0.624 60.618 61.300 -0.096 0.000 1.180 752 I CB 1.475 39.428 38.000 -0.080 0.000 1.340 752 I HN -0.219 nan 8.210 nan 0.000 0.455 753 L N 6.270 127.443 121.223 -0.083 0.000 2.330 753 L HA 0.641 4.981 4.340 -0.000 0.000 0.271 753 L C -0.404 176.385 176.870 -0.135 0.000 1.013 753 L CA -0.775 54.005 54.840 -0.099 0.000 0.816 753 L CB 2.740 44.745 42.059 -0.091 0.000 1.287 753 L HN 0.461 nan 8.230 nan 0.000 0.435 754 I N 1.962 122.412 120.570 -0.200 0.000 2.533 754 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 754 I C -0.933 174.989 176.117 -0.324 0.000 1.056 754 I CA -0.490 60.643 61.300 -0.277 0.000 1.057 754 I CB 1.824 39.597 38.000 -0.377 0.000 1.240 754 I HN 0.771 nan 8.210 nan 0.000 0.423 755 N N 3.946 122.487 118.700 -0.265 0.000 2.476 755 N HA 0.211 4.951 4.740 -0.000 0.000 0.287 755 N C 0.827 176.204 175.510 -0.222 0.000 1.262 755 N CA 0.050 52.960 53.050 -0.234 0.000 0.980 755 N CB 0.736 39.132 38.487 -0.153 0.000 1.163 755 N HN 0.565 nan 8.380 nan 0.000 0.592 756 S N -1.016 114.600 115.700 -0.140 0.000 2.419 756 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 756 S C 0.590 175.147 174.600 -0.072 0.000 1.019 756 S CA 0.778 58.930 58.200 -0.081 0.000 0.982 756 S CB -0.584 62.610 63.200 -0.009 0.000 0.789 756 S HN 0.624 nan 8.310 nan 0.000 0.490 757 N N 1.387 120.038 118.700 -0.081 0.000 2.251 757 N HA 0.358 5.098 4.740 -0.000 0.000 0.217 757 N C 0.205 175.655 175.510 -0.101 0.000 1.124 757 N CA 0.267 53.277 53.050 -0.067 0.000 0.843 757 N CB 0.236 38.695 38.487 -0.047 0.000 1.024 757 N HN 0.453 nan 8.380 nan 0.000 0.501 758 L N -1.260 119.865 121.223 -0.163 0.000 4.496 758 L HA -0.201 4.139 4.340 -0.000 0.000 0.419 758 L C -0.491 176.271 176.870 -0.179 0.000 1.139 758 L CA 0.132 54.839 54.840 -0.221 0.000 0.975 758 L CB -2.171 39.758 42.059 -0.216 0.000 2.099 758 L HN -0.106 nan 8.230 nan 0.000 0.818 759 V N 0.154 119.983 119.914 -0.142 0.000 2.555 759 V HA 0.135 4.255 4.120 -0.000 0.000 0.286 759 V C 0.845 176.870 176.094 -0.115 0.000 1.044 759 V CA -0.094 62.143 62.300 -0.105 0.000 1.026 759 V CB 1.360 33.136 31.823 -0.078 0.000 0.981 759 V HN 0.321 nan 8.190 nan 0.000 0.480 760 C N 5.990 125.236 119.300 -0.090 0.000 2.341 760 C HA 0.639 5.099 4.460 -0.000 0.000 0.338 760 C C 0.221 175.183 174.990 -0.047 0.000 1.257 760 C CA -0.995 57.974 59.018 -0.083 0.000 1.883 760 C CB 0.405 28.101 27.740 -0.073 0.000 2.334 760 C HN 0.871 nan 8.230 nan 0.000 0.524 761 K N 2.159 122.529 120.400 -0.049 0.000 2.501 761 K HA 0.512 4.832 4.320 -0.000 0.000 0.252 761 K C -1.340 175.239 176.600 -0.034 0.000 0.934 761 K CA -0.620 55.657 56.287 -0.017 0.000 0.797 761 K CB 2.018 34.518 32.500 0.001 0.000 1.270 761 K HN 0.377 nan 8.250 nan 0.000 0.431 762 V N 1.819 121.716 119.914 -0.028 0.000 2.637 762 V HA 0.149 4.269 4.120 -0.000 0.000 0.296 762 V C 0.380 176.430 176.094 -0.073 0.000 1.046 762 V CA 0.245 62.489 62.300 -0.093 0.000 1.066 762 V CB 1.198 32.959 31.823 -0.104 0.000 0.968 762 V HN 0.825 nan 8.190 nan 0.000 0.483 763 S N 1.978 117.544 115.700 -0.224 0.000 2.811 763 S HA 0.509 4.979 4.470 -0.000 0.000 0.311 763 S C -0.607 173.683 174.600 -0.516 0.000 1.152 763 S CA -0.396 57.645 58.200 -0.265 0.000 0.864 763 S CB 1.382 64.527 63.200 -0.092 0.000 1.226 763 S HN 0.959 nan 8.310 nan 0.000 0.541 764 D N 0.327 120.514 120.400 -0.355 0.000 3.357 764 D HA -0.149 4.491 4.640 -0.000 0.000 0.238 764 D C -0.614 175.404 176.300 -0.470 0.000 1.126 764 D CA 0.422 54.268 54.000 -0.257 0.000 0.984 764 D CB -1.162 39.560 40.800 -0.131 0.000 0.925 764 D HN 0.432 nan 8.370 nan 0.000 0.414 765 F N -0.060 119.828 119.950 -0.104 0.000 2.664 765 F HA 0.281 4.808 4.527 -0.000 0.000 0.301 765 F C 2.328 178.028 175.800 -0.168 0.000 1.126 765 F CA 0.266 58.134 58.000 -0.220 0.000 1.373 765 F CB 0.301 39.219 39.000 -0.137 0.000 1.042 765 F HN 0.323 nan 8.300 nan 0.000 0.535 766 G N 0.239 109.025 108.800 -0.023 0.000 2.450 766 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 766 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 766 G C 1.504 176.395 174.900 -0.016 0.000 1.130 766 G CA 0.629 45.742 45.100 0.021 0.000 0.760 766 G HN 0.416 nan 8.290 nan 0.000 0.557 767 L N 0.581 121.751 121.223 -0.088 0.000 2.640 767 L HA 0.231 4.571 4.340 -0.000 0.000 0.230 767 L C 1.413 178.210 176.870 -0.121 0.000 1.123 767 L CA -0.300 54.479 54.840 -0.102 0.000 0.900 767 L CB 0.276 42.271 42.059 -0.107 0.000 1.146 767 L HN 0.185 nan 8.230 nan 0.000 0.484 768 S N 1.400 117.041 115.700 -0.098 0.000 2.576 768 S HA 0.406 4.876 4.470 -0.000 0.000 0.276 768 S C 0.009 174.665 174.600 0.093 0.000 1.339 768 S CA -0.328 57.875 58.200 0.006 0.000 1.039 768 S CB 0.477 63.744 63.200 0.111 0.000 0.902 768 S HN 0.487 nan 8.310 nan 0.000 0.516 769 R N 1.238 121.815 120.500 0.128 0.000 2.716 769 R HA 0.581 4.921 4.340 -0.000 0.000 0.271 769 R C -1.709 174.504 176.300 -0.145 0.000 1.028 769 R CA -1.075 55.052 56.100 0.045 0.000 0.883 769 R CB 0.445 30.716 30.300 -0.049 0.000 1.250 769 R HN 0.367 nan 8.270 nan 0.000 0.465 770 V N 2.112 121.793 119.914 -0.388 0.000 2.715 770 V HA 0.114 4.234 4.120 -0.000 0.000 0.299 770 V C 0.639 176.575 176.094 -0.265 0.000 1.054 770 V CA -0.381 61.564 62.300 -0.591 0.000 1.077 770 V CB 0.824 32.328 31.823 -0.531 0.000 0.972 770 V HN 0.492 nan 8.190 nan 0.000 0.484 771 L N 6.127 127.223 121.223 -0.212 0.000 2.407 771 L HA 0.327 4.667 4.340 -0.000 0.000 0.282 771 L C 0.465 177.285 176.870 -0.083 0.000 1.110 771 L CA 0.480 55.264 54.840 -0.093 0.000 0.863 771 L CB -0.342 41.689 42.059 -0.048 0.000 1.207 771 L HN 0.871 nan 8.230 nan 0.000 0.454 772 E N 1.789 121.953 120.200 -0.060 0.000 2.372 772 E HA 0.302 4.651 4.350 -0.000 0.000 0.279 772 E C -1.577 175.010 176.600 -0.021 0.000 0.946 772 E CA -1.099 55.273 56.400 -0.046 0.000 0.769 772 E CB 1.587 31.249 29.700 -0.062 0.000 1.230 772 E HN 0.376 nan 8.360 nan 0.000 0.442 785 K N 1.678 122.099 120.400 0.034 0.000 2.401 785 K HA 0.464 4.784 4.320 -0.000 0.000 0.278 785 K C -0.012 176.623 176.600 0.057 0.000 1.018 785 K CA 0.196 56.508 56.287 0.043 0.000 0.981 785 K CB 1.243 33.764 32.500 0.034 0.000 0.933 785 K HN 0.538 nan 8.250 nan 0.000 0.477 786 I N 0.121 120.740 120.570 0.082 0.000 2.607 786 I HA 0.413 4.583 4.170 -0.000 0.000 0.305 786 I C -2.202 173.997 176.117 0.137 0.000 0.995 786 I CA -2.859 58.513 61.300 0.120 0.000 1.148 786 I CB 1.621 39.726 38.000 0.176 0.000 1.323 786 I HN 0.391 nan 8.210 nan 0.000 0.461 787 P HA 0.309 nan 4.420 nan 0.000 0.252 787 P C 0.725 178.239 177.300 0.356 0.000 1.727 787 P CA -0.080 63.179 63.100 0.265 0.000 1.134 787 P CB 0.500 32.322 31.700 0.203 0.000 1.876 788 I N 1.791 122.499 120.570 0.230 0.000 2.151 788 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 788 I C 2.457 178.606 176.117 0.053 0.000 1.080 788 I CA 1.543 62.903 61.300 0.100 0.000 1.339 788 I CB -0.268 37.740 38.000 0.014 0.000 1.039 788 I HN 0.184 nan 8.210 nan 0.000 0.409 789 R N -0.423 120.110 120.500 0.056 0.000 2.241 789 R HA -0.155 4.185 4.340 -0.000 0.000 0.224 789 R C 1.605 177.766 176.300 -0.231 0.000 1.101 789 R CA 1.134 57.086 56.100 -0.247 0.000 0.995 789 R CB -0.117 29.834 30.300 -0.582 0.000 0.870 789 R HN 0.513 nan 8.270 nan 0.000 0.463 790 W N -0.013 121.382 121.300 0.157 0.000 3.177 790 W HA 0.189 4.849 4.660 -0.000 0.000 0.309 790 W C -0.077 176.611 176.519 0.282 0.000 1.224 790 W CA -0.144 57.346 57.345 0.241 0.000 1.718 790 W CB 0.510 30.083 29.460 0.189 0.000 1.078 790 W HN -0.139 nan 8.180 nan 0.000 0.618 791 T N 1.481 116.210 114.554 0.292 0.000 2.882 791 T HA 0.184 4.534 4.350 -0.000 0.000 0.287 791 T C 0.629 175.107 174.700 -0.369 0.000 0.992 791 T CA -0.184 61.968 62.100 0.087 0.000 1.076 791 T CB 1.957 70.873 68.868 0.080 0.000 0.961 791 T HN -0.111 nan 8.240 nan 0.000 0.490 792 S N 3.295 118.654 115.700 -0.569 0.000 2.584 792 S HA 0.170 4.640 4.470 -0.000 0.000 0.270 792 S C -1.682 172.382 174.600 -0.894 0.000 1.346 792 S CA -1.064 56.414 58.200 -1.204 0.000 1.018 792 S CB 0.471 63.293 63.200 -0.630 0.000 0.899 792 S HN 0.368 nan 8.310 nan 0.000 0.542 793 P HA -0.163 nan 4.420 nan 0.000 0.215 793 P C 1.609 178.696 177.300 -0.354 0.000 1.153 793 P CA 1.427 64.199 63.100 -0.546 0.000 0.853 793 P CB -0.140 31.292 31.700 -0.446 0.000 0.788 794 E N 0.420 120.417 120.200 -0.338 0.000 2.150 794 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 794 E C 1.850 178.183 176.600 -0.446 0.000 0.985 794 E CA 1.533 57.786 56.400 -0.245 0.000 0.814 794 E CB -1.152 28.440 29.700 -0.180 0.000 0.752 794 E HN 0.154 nan 8.360 nan 0.000 0.466 795 A N 1.630 124.104 122.820 -0.577 0.000 1.929 795 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 795 A C 2.398 179.643 177.584 -0.564 0.000 1.176 795 A CA 0.971 52.485 52.037 -0.872 0.000 0.628 795 A CB -0.578 17.687 19.000 -1.226 0.000 0.816 795 A HN 0.217 nan 8.150 nan 0.000 0.444 796 I N -0.139 120.208 120.570 -0.371 0.000 2.226 796 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 796 I C 2.933 178.973 176.117 -0.128 0.000 1.100 796 I CA 1.142 62.320 61.300 -0.203 0.000 1.374 796 I CB -0.247 37.636 38.000 -0.195 0.000 1.057 796 I HN 0.355 nan 8.210 nan 0.000 0.413 797 A N 0.436 123.191 122.820 -0.108 0.000 1.897 797 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 797 A C 1.633 179.292 177.584 0.126 0.000 1.181 797 A CA 1.837 53.886 52.037 0.019 0.000 0.620 797 A CB -0.453 18.597 19.000 0.084 0.000 0.821 797 A HN 0.710 nan 8.150 nan 0.000 0.443 798 Y N -4.760 115.464 120.300 -0.126 0.000 2.898 798 Y HA 0.530 5.080 4.550 0.000 0.000 0.249 798 Y C 0.275 176.124 175.900 -0.085 0.000 1.108 798 Y CA -0.531 57.519 58.100 -0.085 0.000 1.184 798 Y CB -0.125 38.296 38.460 -0.065 0.000 1.245 798 Y HN 0.200 nan 8.280 nan 0.000 0.611 799 R N 0.040 120.368 120.500 -0.287 0.000 3.641 799 R HA -0.221 4.119 4.340 -0.000 0.000 0.286 799 R C -0.381 175.679 176.300 -0.400 0.000 1.153 799 R CA 1.007 56.950 56.100 -0.262 0.000 0.775 799 R CB -1.253 29.088 30.300 0.070 0.000 1.215 799 R HN 0.311 nan 8.270 nan 0.000 0.474 800 K N 1.505 121.446 120.400 -0.766 0.000 2.127 800 K HA 0.187 4.507 4.320 -0.000 0.000 0.261 800 K C -0.917 175.392 176.600 -0.485 0.000 1.129 800 K CA 0.200 56.104 56.287 -0.638 0.000 0.993 800 K CB -0.122 31.842 32.500 -0.894 0.000 1.410 800 K HN 0.044 nan 8.250 nan 0.000 0.380 801 F N 2.183 122.049 119.950 -0.140 0.000 2.410 801 F HA 0.379 4.906 4.527 -0.000 0.000 0.349 801 F C 0.958 176.743 175.800 -0.025 0.000 1.117 801 F CA -0.143 57.823 58.000 -0.057 0.000 1.104 801 F CB 1.550 40.536 39.000 -0.024 0.000 1.122 801 F HN 0.466 nan 8.300 nan 0.000 0.483 802 T N -1.820 112.838 114.554 0.173 0.000 2.787 802 T HA 0.270 4.620 4.350 -0.000 0.000 0.297 802 T C 0.640 175.436 174.700 0.160 0.000 1.221 802 T CA -0.724 61.448 62.100 0.121 0.000 1.006 802 T CB 1.381 70.284 68.868 0.058 0.000 1.328 802 T HN 0.227 nan 8.240 nan 0.000 0.509 803 S N 0.129 115.914 115.700 0.142 0.000 2.419 803 S HA -0.020 4.450 4.470 -0.000 0.000 0.233 803 S C 2.340 177.027 174.600 0.146 0.000 1.016 803 S CA 1.230 59.547 58.200 0.194 0.000 0.974 803 S CB -0.890 62.422 63.200 0.187 0.000 0.786 803 S HN 0.904 nan 8.310 nan 0.000 0.492 804 A N 1.559 124.426 122.820 0.079 0.000 2.015 804 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 804 A C 2.287 179.948 177.584 0.128 0.000 1.163 804 A CA 1.703 53.769 52.037 0.049 0.000 0.646 804 A CB -0.681 18.340 19.000 0.035 0.000 0.806 804 A HN 0.618 nan 8.150 nan 0.000 0.448 805 S N -0.171 115.618 115.700 0.149 0.000 2.414 805 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 805 S C 1.355 176.149 174.600 0.325 0.000 1.022 805 S CA 1.145 59.457 58.200 0.187 0.000 0.958 805 S CB -0.352 62.890 63.200 0.069 0.000 0.797 805 S HN 0.453 nan 8.310 nan 0.000 0.493 806 D N 1.668 122.271 120.400 0.339 0.000 2.144 806 D HA 0.000 4.640 4.640 -0.000 0.000 0.200 806 D C 2.060 178.639 176.300 0.466 0.000 0.978 806 D CA 0.751 55.015 54.000 0.440 0.000 0.833 806 D CB -0.469 40.634 40.800 0.504 0.000 0.961 806 D HN 0.295 nan 8.370 nan 0.000 0.470 807 V N 0.894 120.912 119.914 0.173 0.000 2.343 807 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 807 V C 2.170 178.388 176.094 0.207 0.000 1.051 807 V CA 1.253 63.493 62.300 -0.100 0.000 1.036 807 V CB -0.443 31.143 31.823 -0.395 0.000 0.654 807 V HN 0.410 nan 8.190 nan 0.000 0.451 808 W N 1.107 122.497 121.300 0.149 0.000 2.318 808 W HA -0.242 4.418 4.660 -0.000 0.000 0.313 808 W C 2.526 179.267 176.519 0.371 0.000 1.221 808 W CA 2.323 59.833 57.345 0.275 0.000 1.266 808 W CB -0.594 28.994 29.460 0.212 0.000 1.150 808 W HN 0.340 nan 8.180 nan 0.000 0.496 809 S N -0.143 115.952 115.700 0.658 0.000 2.368 809 S HA -0.275 4.195 4.470 -0.000 0.000 0.225 809 S C 1.500 176.367 174.600 0.445 0.000 1.030 809 S CA 1.666 60.219 58.200 0.588 0.000 0.999 809 S CB -1.217 62.292 63.200 0.514 0.000 0.844 809 S HN 0.420 nan 8.310 nan 0.000 0.459 810 Y N 2.508 122.993 120.300 0.309 0.000 2.151 810 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 810 Y C 2.422 178.394 175.900 0.119 0.000 1.166 810 Y CA 1.418 59.656 58.100 0.230 0.000 1.163 810 Y CB -0.961 37.681 38.460 0.304 0.000 0.974 810 Y HN 0.244 nan 8.280 nan 0.000 0.511 811 G N 0.707 109.577 108.800 0.117 0.000 2.440 811 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 811 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 811 G C 1.545 176.515 174.900 0.117 0.000 1.154 811 G CA 1.323 46.293 45.100 -0.217 0.000 0.767 811 G HN 0.416 nan 8.290 nan 0.000 0.552 812 I N 0.866 121.671 120.570 0.391 0.000 2.226 812 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 812 I C 2.973 179.247 176.117 0.263 0.000 1.100 812 I CA 0.688 62.182 61.300 0.324 0.000 1.374 812 I CB -1.263 36.811 38.000 0.123 0.000 1.057 812 I HN 0.041 nan 8.210 nan 0.000 0.413 813 V N 1.039 121.054 119.914 0.167 0.000 2.332 813 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 813 V C 2.602 178.644 176.094 -0.086 0.000 1.055 813 V CA 1.485 63.814 62.300 0.049 0.000 1.038 813 V CB -0.743 31.015 31.823 -0.109 0.000 0.651 813 V HN 0.323 nan 8.190 nan 0.000 0.450 814 L N -0.468 120.600 121.223 -0.259 0.000 2.013 814 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 814 L C 2.056 178.919 176.870 -0.011 0.000 1.073 814 L CA 2.312 57.025 54.840 -0.213 0.000 0.753 814 L CB -0.893 41.005 42.059 -0.270 0.000 0.890 814 L HN 0.539 nan 8.230 nan 0.000 0.432 815 W N 0.705 121.968 121.300 -0.061 0.000 2.358 815 W HA -0.172 4.488 4.660 0.000 0.000 0.303 815 W C 2.397 178.907 176.519 -0.014 0.000 1.208 815 W CA 1.989 59.346 57.345 0.020 0.000 1.274 815 W CB -0.023 29.520 29.460 0.138 0.000 1.138 815 W HN 0.251 nan 8.180 nan 0.000 0.515 816 E N -0.426 119.925 120.200 0.250 0.000 2.077 816 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 816 E C 2.081 178.630 176.600 -0.085 0.000 0.989 816 E CA 1.890 58.356 56.400 0.111 0.000 0.800 816 E CB -0.561 29.280 29.700 0.235 0.000 0.746 816 E HN 0.163 nan 8.360 nan 0.000 0.452 817 V N 1.217 121.071 119.914 -0.100 0.000 2.270 817 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 817 V C 2.213 178.117 176.094 -0.317 0.000 1.043 817 V CA 1.389 63.578 62.300 -0.184 0.000 1.014 817 V CB -0.290 31.438 31.823 -0.159 0.000 0.645 817 V HN 0.336 nan 8.190 nan 0.000 0.447 818 M N -0.330 119.110 119.600 -0.267 0.000 2.374 818 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 818 M C 1.924 178.061 176.300 -0.272 0.000 1.067 818 M CA 1.215 56.358 55.300 -0.262 0.000 1.103 818 M CB -1.237 31.260 32.600 -0.172 0.000 1.402 818 M HN 0.289 nan 8.290 nan 0.000 0.444 819 S N -1.239 114.220 115.700 -0.402 0.000 2.605 819 S HA 0.103 4.573 4.470 -0.000 0.000 0.217 819 S C -0.287 174.286 174.600 -0.044 0.000 0.958 819 S CA -0.431 57.541 58.200 -0.381 0.000 0.919 819 S CB -0.411 62.201 63.200 -0.981 0.000 0.780 819 S HN 0.454 nan 8.310 nan 0.000 0.507 820 Y N 0.976 121.204 120.300 -0.119 0.000 3.108 820 Y HA -0.267 4.283 4.550 -0.000 0.000 0.208 820 Y C 1.255 177.149 175.900 -0.010 0.000 1.245 820 Y CA 0.655 58.739 58.100 -0.027 0.000 1.171 820 Y CB -2.046 36.404 38.460 -0.018 0.000 1.331 820 Y HN 0.442 nan 8.280 nan 0.000 0.534 821 G N -0.818 108.024 108.800 0.069 0.000 2.136 821 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.242 821 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.242 821 G C 0.070 175.043 174.900 0.123 0.000 0.989 821 G CA -0.016 45.150 45.100 0.110 0.000 0.682 821 G HN 0.429 nan 8.290 nan 0.000 0.522 822 E N -0.024 120.218 120.200 0.070 0.000 2.437 822 E HA 0.116 4.466 4.350 -0.000 0.000 0.263 822 E C 0.949 177.698 176.600 0.249 0.000 1.030 822 E CA -0.230 56.257 56.400 0.144 0.000 0.934 822 E CB 0.675 30.427 29.700 0.086 0.000 0.943 822 E HN 0.480 nan 8.360 nan 0.000 0.444 823 R N 3.321 123.962 120.500 0.235 0.000 2.401 823 R HA 0.106 4.446 4.340 -0.000 0.000 0.299 823 R C -2.226 174.033 176.300 -0.068 0.000 1.064 823 R CA -1.387 54.812 56.100 0.164 0.000 1.000 823 R CB 0.224 30.621 30.300 0.161 0.000 0.973 823 R HN 0.120 nan 8.270 nan 0.000 0.438 824 P HA -0.074 nan 4.420 nan 0.000 0.262 824 P C -1.029 175.771 177.300 -0.833 0.000 1.182 824 P CA 0.530 63.095 63.100 -0.893 0.000 0.761 824 P CB 0.109 31.247 31.700 -0.937 0.000 0.795 825 Y N 0.574 120.125 120.300 -1.249 0.000 4.604 825 Y HA -0.339 4.211 4.550 -0.000 0.000 0.230 825 Y C 1.276 176.984 175.900 -0.320 0.000 1.066 825 Y CA 0.974 58.550 58.100 -0.873 0.000 1.990 825 Y CB -2.898 35.272 38.460 -0.483 0.000 1.619 825 Y HN 0.472 nan 8.280 nan 0.000 0.649 826 W N -1.210 120.101 121.300 0.019 0.000 2.047 826 W HA -0.392 4.268 4.660 -0.000 0.000 0.283 826 W C 1.380 177.940 176.519 0.067 0.000 1.201 826 W CA 1.381 58.768 57.345 0.070 0.000 1.140 826 W CB -1.326 28.173 29.460 0.065 0.000 0.885 826 W HN 0.156 nan 8.180 nan 0.000 0.538 827 E N 0.991 121.388 120.200 0.329 0.000 2.496 827 E HA 0.246 4.596 4.350 -0.000 0.000 0.202 827 E C 0.637 177.323 176.600 0.143 0.000 1.021 827 E CA -0.033 56.478 56.400 0.185 0.000 1.015 827 E CB -0.307 29.480 29.700 0.146 0.000 1.102 827 E HN 0.213 nan 8.360 nan 0.000 0.452 828 M N 1.144 120.848 119.600 0.174 0.000 2.245 828 M HA -0.030 4.450 4.480 -0.000 0.000 0.335 828 M C 0.658 176.982 176.300 0.040 0.000 1.155 828 M CA 0.585 55.949 55.300 0.106 0.000 1.055 828 M CB 0.169 32.840 32.600 0.120 0.000 1.670 828 M HN -0.162 nan 8.290 nan 0.000 0.447 829 S N 2.525 118.235 115.700 0.016 0.000 2.558 829 S HA -0.056 4.414 4.470 -0.000 0.000 0.293 829 S C 1.017 175.594 174.600 -0.038 0.000 1.292 829 S CA -0.193 58.003 58.200 -0.006 0.000 1.063 829 S CB 0.097 63.289 63.200 -0.013 0.000 0.831 829 S HN 0.700 nan 8.310 nan 0.000 0.499 830 N N 2.206 120.884 118.700 -0.036 0.000 2.091 830 N HA -0.221 4.519 4.740 -0.000 0.000 0.193 830 N C 1.892 177.350 175.510 -0.087 0.000 1.021 830 N CA 1.387 54.398 53.050 -0.065 0.000 0.862 830 N CB -0.090 38.378 38.487 -0.031 0.000 1.018 830 N HN 0.613 nan 8.380 nan 0.000 0.429 831 Q N 0.133 119.897 119.800 -0.060 0.000 2.124 831 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 831 Q C 0.992 176.945 176.000 -0.079 0.000 0.977 831 Q CA 1.015 56.782 55.803 -0.062 0.000 0.850 831 Q CB 0.152 28.867 28.738 -0.040 0.000 0.901 831 Q HN 0.426 nan 8.270 nan 0.000 0.429 832 D N -0.459 119.893 120.400 -0.080 0.000 2.194 832 D HA -0.075 4.565 4.640 -0.000 0.000 0.204 832 D C 1.929 178.142 176.300 -0.145 0.000 0.964 832 D CA 0.620 54.566 54.000 -0.090 0.000 0.846 832 D CB 0.187 40.949 40.800 -0.064 0.000 0.962 832 D HN 0.055 nan 8.370 nan 0.000 0.490 833 V N 1.459 121.248 119.914 -0.208 0.000 2.343 833 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 833 V C 2.525 178.406 176.094 -0.355 0.000 1.051 833 V CA 1.154 63.205 62.300 -0.415 0.000 1.036 833 V CB -0.321 31.152 31.823 -0.584 0.000 0.654 833 V HN 0.160 nan 8.190 nan 0.000 0.451 834 I N -0.353 120.073 120.570 -0.240 0.000 2.202 834 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 834 I C 2.581 178.619 176.117 -0.131 0.000 1.091 834 I CA 1.825 63.013 61.300 -0.187 0.000 1.368 834 I CB -0.377 37.542 38.000 -0.136 0.000 1.058 834 I HN 0.230 nan 8.210 nan 0.000 0.410 835 K N 1.026 121.366 120.400 -0.099 0.000 2.025 835 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 835 K C 2.218 178.806 176.600 -0.020 0.000 1.049 835 K CA 1.414 57.668 56.287 -0.054 0.000 0.933 835 K CB -0.116 32.356 32.500 -0.046 0.000 0.714 835 K HN 0.288 nan 8.250 nan 0.000 0.438 836 A N 0.501 123.296 122.820 -0.042 0.000 1.877 836 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 836 A C 2.239 179.912 177.584 0.148 0.000 1.186 836 A CA 1.666 53.721 52.037 0.030 0.000 0.620 836 A CB -0.737 18.218 19.000 -0.075 0.000 0.822 836 A HN 0.162 nan 8.150 nan 0.000 0.443 837 V N 0.609 120.536 119.914 0.023 0.000 2.343 837 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 837 V C 2.347 178.477 176.094 0.059 0.000 1.051 837 V CA 2.569 64.903 62.300 0.056 0.000 1.036 837 V CB -0.871 30.931 31.823 -0.035 0.000 0.654 837 V HN 0.777 nan 8.190 nan 0.000 0.451 838 D N 0.073 120.471 120.400 -0.002 0.000 2.149 838 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 838 D C 2.043 178.366 176.300 0.039 0.000 0.990 838 D CA 1.387 55.384 54.000 -0.005 0.000 0.839 838 D CB -0.115 40.664 40.800 -0.034 0.000 0.948 838 D HN 0.551 nan 8.370 nan 0.000 0.460 839 E N -1.298 118.955 120.200 0.088 0.000 2.478 839 E HA 0.089 4.439 4.350 -0.000 0.000 0.198 839 E C 1.309 177.938 176.600 0.048 0.000 1.046 839 E CA 0.525 56.992 56.400 0.113 0.000 0.870 839 E CB 0.167 30.006 29.700 0.232 0.000 0.818 839 E HN 0.471 nan 8.360 nan 0.000 0.527 840 G N 0.228 109.059 108.800 0.053 0.000 2.184 840 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.206 840 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.206 840 G C -0.225 174.626 174.900 -0.081 0.000 0.995 840 G CA -0.459 44.625 45.100 -0.026 0.000 0.651 840 G HN 0.182 nan 8.290 nan 0.000 0.511 841 Y N 1.494 121.825 120.300 0.053 0.000 2.411 841 Y HA 0.667 5.217 4.550 -0.000 0.000 0.333 841 Y C 1.202 177.123 175.900 0.035 0.000 1.186 841 Y CA 0.019 58.152 58.100 0.055 0.000 1.381 841 Y CB 0.637 39.130 38.460 0.055 0.000 1.273 841 Y HN 0.056 nan 8.280 nan 0.000 0.546 842 R N 2.255 122.857 120.500 0.171 0.000 2.795 842 R HA 0.426 4.766 4.340 -0.000 0.000 0.275 842 R C -1.155 175.113 176.300 -0.053 0.000 0.981 842 R CA -1.283 54.803 56.100 -0.023 0.000 0.917 842 R CB 1.555 31.901 30.300 0.076 0.000 1.202 842 R HN 0.678 nan 8.270 nan 0.000 0.469 843 L N 3.930 124.871 121.223 -0.472 0.000 2.514 843 L HA 0.090 4.430 4.340 -0.000 0.000 0.280 843 L C -1.593 175.372 176.870 0.158 0.000 1.223 843 L CA -0.886 53.640 54.840 -0.524 0.000 0.864 843 L CB 0.067 41.233 42.059 -1.490 0.000 1.118 843 L HN 0.246 nan 8.230 nan 0.000 0.494 844 P HA 0.266 nan 4.420 nan 0.000 0.278 844 P C -2.684 174.793 177.300 0.294 0.000 1.266 844 P CA -2.131 61.173 63.100 0.341 0.000 0.807 844 P CB 0.029 31.908 31.700 0.297 0.000 1.094 845 P HA 0.199 nan 4.420 nan 0.000 0.263 845 P C -2.263 175.001 177.300 -0.061 0.000 1.195 845 P CA -0.804 61.996 63.100 -0.500 0.000 0.762 845 P CB -1.325 29.927 31.700 -0.746 0.000 0.799 846 P HA 0.075 nan 4.420 nan 0.000 0.268 846 P C 0.300 177.559 177.300 -0.068 0.000 1.208 846 P CA -0.063 62.962 63.100 -0.124 0.000 0.777 846 P CB 0.319 31.847 31.700 -0.288 0.000 0.875 847 M N 2.702 122.277 119.600 -0.041 0.000 2.260 847 M HA -0.079 4.401 4.480 -0.000 0.000 0.348 847 M C -0.025 176.266 176.300 -0.014 0.000 1.342 847 M CA 1.038 56.325 55.300 -0.022 0.000 1.040 847 M CB -0.353 32.239 32.600 -0.014 0.000 1.810 847 M HN 0.415 nan 8.290 nan 0.000 0.453 848 D N 1.775 122.166 120.400 -0.015 0.000 2.911 848 D HA -0.192 4.448 4.640 -0.000 0.000 0.227 848 D C -0.339 175.962 176.300 0.002 0.000 1.164 848 D CA 0.548 54.546 54.000 -0.003 0.000 0.782 848 D CB -1.902 38.903 40.800 0.008 0.000 1.094 848 D HN 0.693 nan 8.370 nan 0.000 0.425 849 C N 1.299 120.590 119.300 -0.015 0.000 2.576 849 C HA 0.301 4.761 4.460 -0.000 0.000 0.401 849 C C -1.859 173.141 174.990 0.016 0.000 1.314 849 C CA -1.456 57.560 59.018 -0.003 0.000 1.855 849 C CB -0.115 27.618 27.740 -0.011 0.000 2.537 849 C HN 0.048 nan 8.230 nan 0.000 0.578 850 P HA 0.061 nan 4.420 nan 0.000 0.262 850 P C 0.351 177.684 177.300 0.055 0.000 1.182 850 P CA 0.699 63.818 63.100 0.032 0.000 0.761 850 P CB 0.499 32.215 31.700 0.026 0.000 0.795 851 A N 4.882 127.735 122.820 0.054 0.000 1.927 851 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 851 A C 2.158 179.786 177.584 0.073 0.000 1.185 851 A CA 2.421 54.506 52.037 0.080 0.000 0.639 851 A CB -1.621 17.412 19.000 0.055 0.000 0.820 851 A HN 0.555 nan 8.150 nan 0.000 0.451 852 A N -0.723 122.120 122.820 0.038 0.000 1.933 852 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 852 A C 2.165 179.751 177.584 0.003 0.000 1.175 852 A CA 1.544 53.589 52.037 0.014 0.000 0.628 852 A CB -0.478 18.526 19.000 0.007 0.000 0.814 852 A HN 0.498 nan 8.150 nan 0.000 0.444 853 L N -2.701 118.536 121.223 0.024 0.000 2.131 853 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 853 L C 2.528 179.404 176.870 0.010 0.000 1.087 853 L CA 1.097 55.942 54.840 0.008 0.000 0.767 853 L CB -0.513 41.556 42.059 0.016 0.000 0.917 853 L HN 0.507 nan 8.230 nan 0.000 0.441 854 Y N 1.114 121.380 120.300 -0.058 0.000 2.181 854 Y HA -0.315 4.234 4.550 -0.000 0.000 0.288 854 Y C 2.744 178.581 175.900 -0.106 0.000 1.146 854 Y CA 1.861 59.926 58.100 -0.059 0.000 1.164 854 Y CB -0.204 38.259 38.460 0.006 0.000 0.982 854 Y HN 0.155 nan 8.280 nan 0.000 0.515 855 Q N 0.091 119.825 119.800 -0.109 0.000 2.084 855 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 855 Q C 2.173 178.015 176.000 -0.263 0.000 0.978 855 Q CA 1.893 57.583 55.803 -0.187 0.000 0.844 855 Q CB -0.788 27.905 28.738 -0.076 0.000 0.898 855 Q HN 0.521 nan 8.270 nan 0.000 0.426 856 L N -0.290 120.804 121.223 -0.215 0.000 2.042 856 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 856 L C 2.071 178.685 176.870 -0.426 0.000 1.076 856 L CA 1.949 56.648 54.840 -0.234 0.000 0.749 856 L CB -0.547 41.434 42.059 -0.130 0.000 0.893 856 L HN 0.385 nan 8.230 nan 0.000 0.432 857 M N -1.319 117.921 119.600 -0.600 0.000 2.073 857 M HA -0.288 4.191 4.480 -0.000 0.000 0.258 857 M C 2.213 177.670 176.300 -1.406 0.000 1.070 857 M CA 2.015 56.585 55.300 -1.215 0.000 1.103 857 M CB -0.635 31.198 32.600 -1.279 0.000 1.321 857 M HN 0.269 nan 8.290 nan 0.000 0.405 858 L N -0.237 120.449 121.223 -0.894 0.000 2.079 858 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 858 L C 2.012 178.684 176.870 -0.330 0.000 1.081 858 L CA 1.011 55.559 54.840 -0.487 0.000 0.752 858 L CB -0.942 40.889 42.059 -0.379 0.000 0.896 858 L HN 0.319 nan 8.230 nan 0.000 0.433 859 D N -0.442 119.756 120.400 -0.336 0.000 2.117 859 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 859 D C 2.261 178.425 176.300 -0.226 0.000 0.982 859 D CA 1.217 55.087 54.000 -0.216 0.000 0.828 859 D CB -0.332 40.358 40.800 -0.183 0.000 0.967 859 D HN 0.362 nan 8.370 nan 0.000 0.464 860 C N 0.329 119.400 119.300 -0.382 0.000 2.419 860 C HA -0.115 4.345 4.460 -0.000 0.000 0.281 860 C C 1.605 176.445 174.990 -0.250 0.000 1.336 860 C CA -0.059 58.755 59.018 -0.341 0.000 1.770 860 C CB -0.944 26.532 27.740 -0.440 0.000 1.929 860 C HN 0.437 nan 8.230 nan 0.000 0.509 861 W N 0.740 121.780 121.300 -0.433 0.000 3.305 861 W HA 0.290 4.950 4.660 0.000 0.000 0.392 861 W C 0.513 176.961 176.519 -0.119 0.000 1.121 861 W CA -0.596 56.315 57.345 -0.724 0.000 1.909 861 W CB -1.165 27.731 29.460 -0.941 0.000 1.065 861 W HN 0.380 nan 8.180 nan 0.000 0.714 862 Q N 1.076 120.978 119.800 0.170 0.000 2.330 862 Q HA -0.059 4.281 4.340 -0.000 0.000 0.279 862 Q C 1.671 177.848 176.000 0.294 0.000 1.024 862 Q CA 0.417 56.326 55.803 0.177 0.000 0.900 862 Q CB 1.334 30.124 28.738 0.086 0.000 1.221 862 Q HN 0.246 nan 8.270 nan 0.000 0.396 863 K N 2.016 122.553 120.400 0.227 0.000 2.044 863 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 863 K C 0.284 176.958 176.600 0.123 0.000 1.049 863 K CA 1.307 57.704 56.287 0.183 0.000 0.927 863 K CB 0.210 32.773 32.500 0.106 0.000 0.713 863 K HN 0.533 nan 8.250 nan 0.000 0.443 864 D N 0.397 120.854 120.400 0.095 0.000 2.336 864 D HA -0.013 4.627 4.640 -0.000 0.000 0.249 864 D C 0.958 177.302 176.300 0.075 0.000 1.213 864 D CA -0.143 53.896 54.000 0.066 0.000 0.870 864 D CB 0.890 41.716 40.800 0.044 0.000 1.076 864 D HN 0.276 nan 8.370 nan 0.000 0.483 865 R N 3.390 123.930 120.500 0.068 0.000 2.152 865 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 865 R C 0.784 177.109 176.300 0.040 0.000 1.117 865 R CA 0.807 56.948 56.100 0.068 0.000 0.981 865 R CB -0.239 30.088 30.300 0.044 0.000 0.870 865 R HN 0.227 nan 8.270 nan 0.000 0.451 866 N N 0.887 119.604 118.700 0.029 0.000 2.453 866 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 866 N C 0.424 175.939 175.510 0.007 0.000 1.041 866 N CA 0.824 53.883 53.050 0.015 0.000 0.900 866 N CB -0.176 38.319 38.487 0.014 0.000 0.961 866 N HN 0.386 nan 8.380 nan 0.000 0.443 867 N N 0.560 119.269 118.700 0.014 0.000 2.336 867 N HA 0.043 4.783 4.740 -0.000 0.000 0.189 867 N C 0.078 175.581 175.510 -0.012 0.000 1.113 867 N CA 0.105 53.157 53.050 0.003 0.000 0.858 867 N CB 0.505 38.999 38.487 0.012 0.000 0.970 867 N HN 0.246 nan 8.380 nan 0.000 0.471 868 R N 1.486 121.982 120.500 -0.008 0.000 2.582 868 R HA 0.229 4.569 4.340 -0.000 0.000 0.271 868 R C -2.068 174.180 176.300 -0.086 0.000 1.078 868 R CA -1.200 54.875 56.100 -0.042 0.000 1.127 868 R CB -0.000 30.291 30.300 -0.014 0.000 1.038 868 R HN 0.062 nan 8.270 nan 0.000 0.500 869 P HA 0.039 nan 4.420 nan 0.000 0.272 869 P C -0.908 176.266 177.300 -0.209 0.000 1.223 869 P CA -0.152 62.860 63.100 -0.147 0.000 0.784 869 P CB 0.633 32.236 31.700 -0.161 0.000 0.923 870 K N 1.317 121.620 120.400 -0.163 0.000 2.168 870 K HA 0.160 4.480 4.320 -0.000 0.000 0.258 870 K C 1.308 177.777 176.600 -0.218 0.000 1.010 870 K CA -0.354 55.826 56.287 -0.178 0.000 0.929 870 K CB -0.197 32.267 32.500 -0.060 0.000 0.998 870 K HN 0.320 nan 8.250 nan 0.000 0.479 871 F N 1.052 120.945 119.950 -0.095 0.000 2.161 871 F HA -0.205 4.322 4.527 -0.000 0.000 0.300 871 F C 2.424 178.150 175.800 -0.123 0.000 1.089 871 F CA 1.614 59.523 58.000 -0.152 0.000 1.282 871 F CB -0.268 38.648 39.000 -0.140 0.000 1.010 871 F HN 0.733 nan 8.300 nan 0.000 0.485 872 E N -0.018 120.237 120.200 0.092 0.000 2.118 872 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 872 E C 2.074 178.676 176.600 0.004 0.000 0.992 872 E CA 1.501 57.927 56.400 0.044 0.000 0.804 872 E CB -0.090 29.633 29.700 0.039 0.000 0.741 872 E HN 0.533 nan 8.360 nan 0.000 0.458 873 Q N -0.024 119.761 119.800 -0.026 0.000 2.123 873 Q HA -0.097 4.243 4.340 -0.000 0.000 0.199 873 Q C 2.331 178.296 176.000 -0.059 0.000 0.966 873 Q CA 1.204 56.980 55.803 -0.045 0.000 0.845 873 Q CB 0.012 28.713 28.738 -0.062 0.000 0.907 873 Q HN 0.407 nan 8.270 nan 0.000 0.439 874 I N 0.069 120.584 120.570 -0.093 0.000 2.179 874 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 874 I C 2.190 178.270 176.117 -0.061 0.000 1.088 874 I CA 0.911 62.142 61.300 -0.115 0.000 1.357 874 I CB -0.315 37.538 38.000 -0.245 0.000 1.051 874 I HN 0.049 nan 8.210 nan 0.000 0.409 875 V N 0.024 119.917 119.914 -0.035 0.000 2.287 875 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 875 V C 2.624 178.715 176.094 -0.005 0.000 1.053 875 V CA 2.316 64.611 62.300 -0.009 0.000 1.027 875 V CB -0.714 31.115 31.823 0.010 0.000 0.646 875 V HN 0.475 nan 8.190 nan 0.000 0.447 876 S N -0.463 115.233 115.700 -0.008 0.000 2.370 876 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 876 S C 1.978 176.572 174.600 -0.010 0.000 1.033 876 S CA 1.543 59.739 58.200 -0.007 0.000 1.011 876 S CB -0.285 62.909 63.200 -0.009 0.000 0.852 876 S HN 0.405 nan 8.310 nan 0.000 0.457 877 I N 1.466 122.025 120.570 -0.018 0.000 2.226 877 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 877 I C 2.280 178.394 176.117 -0.006 0.000 1.100 877 I CA 1.264 62.554 61.300 -0.017 0.000 1.374 877 I CB -1.262 36.719 38.000 -0.030 0.000 1.057 877 I HN 0.375 nan 8.210 nan 0.000 0.413 878 L N 0.014 121.237 121.223 0.001 0.000 2.093 878 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 878 L C 2.215 179.090 176.870 0.008 0.000 1.085 878 L CA 1.101 55.948 54.840 0.013 0.000 0.755 878 L CB -0.626 41.451 42.059 0.031 0.000 0.904 878 L HN 0.179 nan 8.230 nan 0.000 0.435 879 D N 0.404 120.806 120.400 0.005 0.000 2.123 879 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 879 D C 2.191 178.492 176.300 0.001 0.000 0.992 879 D CA 1.147 55.148 54.000 0.003 0.000 0.833 879 D CB -0.028 40.774 40.800 0.002 0.000 0.954 879 D HN 0.231 nan 8.370 nan 0.000 0.455 880 K N 0.163 120.563 120.400 -0.000 0.000 2.063 880 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 880 K C 2.310 178.910 176.600 0.001 0.000 1.048 880 K CA 0.595 56.882 56.287 -0.001 0.000 0.928 880 K CB -0.164 32.334 32.500 -0.003 0.000 0.713 880 K HN 0.199 nan 8.250 nan 0.000 0.442 881 L N 0.645 121.870 121.223 0.002 0.000 2.093 881 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 881 L C 2.339 179.213 176.870 0.006 0.000 1.085 881 L CA 0.981 55.824 54.840 0.004 0.000 0.755 881 L CB -0.371 41.692 42.059 0.006 0.000 0.904 881 L HN 0.161 nan 8.230 nan 0.000 0.435 882 I N -0.238 120.335 120.570 0.005 0.000 2.315 882 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 882 I C 2.790 178.909 176.117 0.004 0.000 1.117 882 I CA 1.169 62.472 61.300 0.004 0.000 1.404 882 I CB -0.253 37.749 38.000 0.003 0.000 1.071 882 I HN 0.260 nan 8.210 nan 0.000 0.419 883 R N 1.121 121.623 120.500 0.003 0.000 2.193 883 R HA -0.085 4.255 4.340 -0.000 0.000 0.213 883 R C 0.688 176.990 176.300 0.003 0.000 1.055 883 R CA 1.013 57.114 56.100 0.002 0.000 0.995 883 R CB 0.074 30.375 30.300 0.001 0.000 0.893 883 R HN 0.187 nan 8.270 nan 0.000 0.459 884 N N 0.636 119.338 118.700 0.004 0.000 2.813 884 N HA 0.195 4.935 4.740 -0.000 0.000 0.282 884 N C -2.149 173.365 175.510 0.006 0.000 1.748 884 N CA -2.225 50.827 53.050 0.004 0.000 0.860 884 N CB 1.600 40.089 38.487 0.003 0.000 1.204 884 N HN -0.031 nan 8.380 nan 0.000 0.490 885 P HA -0.063 nan 4.420 nan 0.000 0.221 885 P C 1.333 178.640 177.300 0.011 0.000 1.145 885 P CA 0.886 63.992 63.100 0.010 0.000 0.795 885 P CB 0.112 31.818 31.700 0.011 0.000 0.775 886 G N 0.982 109.787 108.800 0.009 0.000 2.432 886 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 886 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 886 G C 1.793 176.699 174.900 0.009 0.000 1.135 886 G CA 1.298 46.404 45.100 0.009 0.000 0.767 886 G HN 0.431 nan 8.290 nan 0.000 0.550 887 S N 1.124 116.829 115.700 0.008 0.000 2.381 887 S HA -0.212 4.258 4.470 -0.000 0.000 0.230 887 S C 2.222 176.828 174.600 0.011 0.000 1.052 887 S CA 1.609 59.814 58.200 0.008 0.000 1.068 887 S CB -0.603 62.601 63.200 0.007 0.000 0.918 887 S HN 0.302 nan 8.310 nan 0.000 0.448 888 L N 1.277 122.508 121.223 0.012 0.000 2.465 888 L HA 0.101 4.441 4.340 -0.000 0.000 0.224 888 L C 2.698 179.578 176.870 0.016 0.000 1.145 888 L CA 1.053 55.902 54.840 0.015 0.000 0.834 888 L CB -0.452 41.617 42.059 0.017 0.000 0.944 888 L HN 0.399 nan 8.230 nan 0.000 0.451 889 K N 1.197 121.605 120.400 0.014 0.000 2.211 889 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 889 K C 0.808 177.416 176.600 0.013 0.000 1.050 889 K CA 0.550 56.845 56.287 0.013 0.000 0.945 889 K CB 0.106 32.613 32.500 0.011 0.000 0.732 889 K HN 0.221 nan 8.250 nan 0.000 0.451 890 I N 2.763 123.341 120.570 0.014 0.000 2.452 890 I HA 0.106 4.276 4.170 -0.000 0.000 0.287 890 I C -0.019 176.109 176.117 0.018 0.000 1.079 890 I CA -0.034 61.275 61.300 0.015 0.000 1.387 890 I CB 0.604 38.614 38.000 0.016 0.000 1.404 890 I HN 0.072 nan 8.210 nan 0.000 0.522 891 I N 5.082 125.661 120.570 0.015 0.000 2.689 891 I HA 0.269 4.439 4.170 -0.000 0.000 0.299 891 I C 0.699 176.821 176.117 0.008 0.000 1.059 891 I CA -0.646 60.662 61.300 0.013 0.000 1.055 891 I CB 2.514 40.519 38.000 0.008 0.000 1.243 891 I HN 0.588 nan 8.210 nan 0.000 0.425 897 R N 2.198 122.718 120.500 0.033 0.000 2.836 897 R HA 0.835 5.175 4.340 -0.000 0.000 0.269 897 R C -2.246 174.084 176.300 0.050 0.000 1.010 897 R CA -1.459 54.671 56.100 0.051 0.000 0.930 897 R CB 0.802 31.145 30.300 0.072 0.000 1.218 897 R HN 0.266 nan 8.270 nan 0.000 0.473 898 P HA 0.073 nan 4.420 nan 0.000 0.249 898 P C -0.657 176.678 177.300 0.059 0.000 1.229 898 P CA 0.150 63.285 63.100 0.058 0.000 0.788 898 P CB 0.416 32.157 31.700 0.067 0.000 1.072 899 S N -1.951 113.797 115.700 0.080 0.000 2.596 899 S HA 0.326 4.796 4.470 -0.000 0.000 0.270 899 S C 0.524 175.164 174.600 0.066 0.000 1.155 899 S CA -0.682 57.554 58.200 0.060 0.000 0.827 899 S CB 1.226 64.473 63.200 0.077 0.000 1.130 899 S HN -0.278 nan 8.310 nan 0.000 0.467 900 N N 0.406 119.120 118.700 0.024 0.000 2.106 900 N HA 0.108 4.848 4.740 -0.000 0.000 0.188 900 N C 0.302 175.925 175.510 0.189 0.000 1.029 900 N CA 1.007 54.069 53.050 0.020 0.000 0.848 900 N CB -0.699 37.708 38.487 -0.134 0.000 1.007 900 N HN 0.673 nan 8.380 nan 0.000 0.423 901 L N 0.912 122.271 121.223 0.226 0.000 2.417 901 L HA 0.171 4.511 4.340 -0.000 0.000 0.268 901 L C -0.067 177.024 176.870 0.367 0.000 1.158 901 L CA -0.733 54.288 54.840 0.302 0.000 0.819 901 L CB 0.701 42.923 42.059 0.272 0.000 1.112 901 L HN 0.107 nan 8.230 nan 0.000 0.458 902 L N 3.232 124.655 121.223 0.334 0.000 2.282 902 L HA 0.378 4.718 4.340 -0.000 0.000 0.288 902 L C -0.526 176.445 176.870 0.169 0.000 1.033 902 L CA -0.398 54.601 54.840 0.264 0.000 0.807 902 L CB 1.406 43.614 42.059 0.248 0.000 1.209 902 L HN 0.354 nan 8.230 nan 0.000 0.423 903 L N 6.257 127.472 121.223 -0.014 0.000 2.369 903 L HA 0.448 4.788 4.340 -0.000 0.000 0.279 903 L C -0.749 176.045 176.870 -0.126 0.000 1.108 903 L CA 0.877 55.503 54.840 -0.356 0.000 0.852 903 L CB -0.809 40.932 42.059 -0.529 0.000 1.169 903 L HN 0.825 nan 8.230 nan 0.000 0.452 904 D N 0.000 120.344 120.400 -0.093 0.000 6.856 904 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 904 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 904 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 904 D HN 0.000 nan 8.370 nan 0.000 0.683