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 3g9h_1_A DATA FIRST_RESID 609 DATA SEQUENCE QFGLNASIAE VLNASFKDGM LQNSQLIGEI ALNYLPNSVM NSPLPIGINL DATA SEQUENCE RINNGAKFEK VILNQAFIER VAPEEFKVNP SFIDSRTLGA IKYSIKEPIA DATA SEQUENCE PIVIHPVWRF ESHQASVVLT VKMSPSLPDE ISQIVIEDLV VFVNIDGANA DATA SEQUENCE TSALSKPQGS FSKEKKRITW RFKEPVVLTR NGEGQRLIAR FITDGLAHES DATA SEQUENCE AKGVITKFTI SETDNVALPH SGAGSGITLT CQELDENNPF GGEWLDVNTK DATA SEQUENCE RTLTTGNYHG LA 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 609 Q HA 0.000 nan 4.340 nan 0.000 0.214 609 Q C 0.000 176.170 176.000 0.284 0.000 1.003 609 Q CA 0.000 55.869 55.803 0.111 0.000 1.022 609 Q CB 0.000 28.671 28.738 -0.112 0.000 1.108 610 F N 0.233 120.113 119.950 -0.117 0.000 2.127 610 F HA 0.136 4.663 4.527 0.000 0.000 0.329 610 F C 0.887 176.542 175.800 -0.242 0.000 1.097 610 F CA 1.611 59.517 58.000 -0.156 0.000 1.135 610 F CB -1.757 37.190 39.000 -0.089 0.000 1.669 610 F HN 0.988 nan 8.300 nan 0.000 0.758 611 G N 0.568 109.135 108.800 -0.387 0.000 2.265 611 G HA2 0.294 4.255 3.960 0.000 0.000 0.246 611 G HA3 0.294 4.255 3.960 0.000 0.000 0.246 611 G C -1.599 172.846 174.900 -0.758 0.000 1.299 611 G CA -0.729 43.993 45.100 -0.629 0.000 1.117 611 G HN 1.042 nan 8.290 nan 0.000 0.485 612 L N 2.045 123.099 121.223 -0.281 0.000 2.281 612 L HA 0.622 4.962 4.340 0.000 0.000 0.285 612 L C -0.263 176.605 176.870 -0.004 0.000 1.074 612 L CA -0.790 54.040 54.840 -0.016 0.000 0.817 612 L CB 0.454 42.629 42.059 0.193 0.000 1.168 612 L HN 0.535 nan 8.230 nan 0.000 0.434 613 N N 4.564 123.265 118.700 0.002 0.000 2.342 613 N HA 0.714 5.454 4.740 0.000 0.000 0.293 613 N C -1.033 174.510 175.510 0.055 0.000 1.026 613 N CA -0.418 52.642 53.050 0.015 0.000 0.857 613 N CB 2.063 40.537 38.487 -0.022 0.000 1.256 613 N HN 0.718 nan 8.380 nan 0.000 0.484 614 A N 0.794 123.652 122.820 0.064 0.000 2.354 614 A HA 0.721 5.041 4.320 0.000 0.000 0.321 614 A C -0.520 177.107 177.584 0.072 0.000 1.125 614 A CA -0.662 51.423 52.037 0.079 0.000 0.799 614 A CB 1.434 20.489 19.000 0.091 0.000 1.293 614 A HN 0.438 nan 8.150 nan 0.000 0.452 615 S N 1.058 116.805 115.700 0.078 0.000 2.733 615 S HA 0.604 5.075 4.470 0.000 0.000 0.294 615 S C -1.102 173.551 174.600 0.088 0.000 1.149 615 S CA -0.454 57.791 58.200 0.073 0.000 1.034 615 S CB 0.041 63.275 63.200 0.057 0.000 1.015 615 S HN 0.514 nan 8.310 nan 0.000 0.486 616 I N 3.923 124.555 120.570 0.104 0.000 2.354 616 I HA 0.639 4.810 4.170 0.000 0.000 0.292 616 I C 0.077 176.254 176.117 0.101 0.000 0.989 616 I CA -0.737 60.640 61.300 0.129 0.000 1.188 616 I CB 1.734 39.838 38.000 0.172 0.000 1.342 616 I HN 0.726 nan 8.210 nan 0.000 0.457 617 A N 5.876 128.736 122.820 0.067 0.000 2.363 617 A HA 0.554 4.874 4.320 0.000 0.000 0.296 617 A C -0.662 176.913 177.584 -0.015 0.000 1.237 617 A CA -0.460 51.590 52.037 0.023 0.000 0.773 617 A CB 0.894 19.894 19.000 -0.001 0.000 1.153 617 A HN 0.772 nan 8.150 nan 0.000 0.473 618 E N 1.988 122.187 120.200 -0.001 0.000 2.187 618 E HA 0.586 4.936 4.350 0.000 0.000 0.268 618 E C -0.803 175.773 176.600 -0.041 0.000 0.896 618 E CA -0.653 55.737 56.400 -0.017 0.000 0.766 618 E CB 1.892 31.643 29.700 0.085 0.000 1.142 618 E HN 0.768 nan 8.360 nan 0.000 0.408 619 V N 2.553 122.435 119.914 -0.053 0.000 2.919 619 V HA 0.717 4.837 4.120 0.000 0.000 0.316 619 V C -1.346 174.744 176.094 -0.007 0.000 1.077 619 V CA -0.941 61.334 62.300 -0.040 0.000 0.977 619 V CB 1.664 33.457 31.823 -0.049 0.000 1.039 619 V HN 0.617 nan 8.190 nan 0.000 0.441 620 L N 3.575 124.808 121.223 0.018 0.000 2.349 620 L HA 0.614 4.954 4.340 0.000 0.000 0.278 620 L C -0.490 176.452 176.870 0.120 0.000 0.996 620 L CA -0.140 54.751 54.840 0.085 0.000 0.825 620 L CB 1.242 43.393 42.059 0.154 0.000 1.243 620 L HN 0.904 nan 8.230 nan 0.000 0.412 621 N N 3.630 122.361 118.700 0.053 0.000 2.443 621 N HA 0.877 5.617 4.740 0.000 0.000 0.295 621 N C -1.170 174.276 175.510 -0.107 0.000 1.076 621 N CA -0.468 52.587 53.050 0.009 0.000 0.919 621 N CB 1.678 40.157 38.487 -0.014 0.000 1.176 621 N HN 0.793 nan 8.380 nan 0.000 0.487 622 A N 0.965 123.634 122.820 -0.251 0.000 2.566 622 A HA 0.579 4.899 4.320 0.000 0.000 0.297 622 A C -1.315 176.015 177.584 -0.423 0.000 1.059 622 A CA -0.592 51.132 52.037 -0.522 0.000 0.691 622 A CB 1.723 20.091 19.000 -1.054 0.000 1.282 622 A HN 0.411 nan 8.150 nan 0.000 0.401 623 S N 1.380 116.792 115.700 -0.480 0.000 2.756 623 S HA 0.762 5.232 4.470 0.000 0.000 0.303 623 S C -1.431 172.865 174.600 -0.506 0.000 1.135 623 S CA -0.307 57.625 58.200 -0.446 0.000 1.066 623 S CB -0.050 63.012 63.200 -0.231 0.000 1.008 623 S HN 0.502 nan 8.310 nan 0.000 0.482 624 F N 3.137 122.886 119.950 -0.336 0.000 2.458 624 F HA 0.618 5.146 4.527 0.000 0.000 0.330 624 F C 0.510 176.188 175.800 -0.204 0.000 1.082 624 F CA -0.717 57.155 58.000 -0.214 0.000 0.995 624 F CB 1.622 40.532 39.000 -0.148 0.000 1.170 624 F HN 0.375 nan 8.300 nan 0.000 0.478 625 K N 1.853 122.268 120.400 0.025 0.000 2.541 625 K HA 0.169 4.489 4.320 0.000 0.000 0.250 625 K C -0.894 175.662 176.600 -0.073 0.000 0.950 625 K CA -0.441 55.834 56.287 -0.021 0.000 0.805 625 K CB 1.105 33.593 32.500 -0.020 0.000 1.166 625 K HN 0.699 nan 8.250 nan 0.000 0.430 626 D N 3.306 123.613 120.400 -0.154 0.000 2.708 626 D HA -0.180 4.460 4.640 0.000 0.000 0.236 626 D C 0.611 176.572 176.300 -0.566 0.000 1.146 626 D CA 1.920 55.754 54.000 -0.275 0.000 0.662 626 D CB -0.831 39.965 40.800 -0.007 0.000 1.059 626 D HN 1.113 nan 8.370 nan 0.000 0.428 627 G N -0.836 107.452 108.800 -0.853 0.000 2.189 627 G HA2 -0.363 3.598 3.960 0.000 0.000 0.267 627 G HA3 -0.363 3.598 3.960 0.000 0.000 0.267 627 G C 0.551 175.498 174.900 0.078 0.000 0.975 627 G CA 0.978 45.844 45.100 -0.391 0.000 0.644 627 G HN 0.491 nan 8.290 nan 0.000 0.537 628 M N -0.083 119.559 119.600 0.071 0.000 2.367 628 M HA 0.598 5.078 4.480 0.000 0.000 0.339 628 M C 0.068 176.402 176.300 0.057 0.000 1.177 628 M CA -0.988 54.372 55.300 0.100 0.000 1.068 628 M CB 1.727 34.342 32.600 0.025 0.000 1.602 628 M HN 0.079 nan 8.290 nan 0.000 0.457 629 L N 3.491 124.660 121.223 -0.090 0.000 2.295 629 L HA 0.139 4.480 4.340 0.000 0.000 0.288 629 L C 0.909 177.611 176.870 -0.281 0.000 1.079 629 L CA 0.314 54.887 54.840 -0.445 0.000 0.830 629 L CB 0.382 42.146 42.059 -0.492 0.000 1.200 629 L HN 0.655 nan 8.230 nan 0.000 0.438 630 Q N 2.991 122.625 119.800 -0.276 0.000 2.020 630 Q HA 0.021 4.361 4.340 0.000 0.000 0.198 630 Q C -0.148 175.753 176.000 -0.164 0.000 0.974 630 Q CA 1.308 57.010 55.803 -0.170 0.000 0.829 630 Q CB -0.218 28.438 28.738 -0.136 0.000 0.894 630 Q HN 0.915 nan 8.270 nan 0.000 0.433 631 N N -1.480 117.092 118.700 -0.214 0.000 2.859 631 N HA 0.437 5.177 4.740 0.000 0.000 0.250 631 N C -1.468 173.920 175.510 -0.204 0.000 1.341 631 N CA -0.475 52.476 53.050 -0.165 0.000 0.881 631 N CB 1.469 39.897 38.487 -0.098 0.000 1.516 631 N HN 0.007 nan 8.380 nan 0.000 0.503 632 S N -0.892 114.719 115.700 -0.147 0.000 2.570 632 S HA 0.710 5.181 4.470 0.000 0.000 0.270 632 S C -1.588 172.976 174.600 -0.061 0.000 1.149 632 S CA -0.781 57.339 58.200 -0.134 0.000 0.837 632 S CB 2.331 65.436 63.200 -0.159 0.000 1.124 632 S HN 0.867 nan 8.310 nan 0.000 0.465 633 Q N 0.335 120.115 119.800 -0.034 0.000 2.391 633 Q HA 0.640 4.980 4.340 0.000 0.000 0.279 633 Q C -2.479 173.533 176.000 0.020 0.000 1.028 633 Q CA -0.897 54.904 55.803 -0.003 0.000 0.836 633 Q CB 2.051 30.782 28.738 -0.012 0.000 1.414 633 Q HN 0.727 nan 8.270 nan 0.000 0.397 634 L N 4.168 125.420 121.223 0.048 0.000 2.325 634 L HA 0.629 4.969 4.340 0.000 0.000 0.281 634 L C -1.496 175.399 176.870 0.042 0.000 1.004 634 L CA -0.262 54.621 54.840 0.073 0.000 0.823 634 L CB 1.626 43.767 42.059 0.137 0.000 1.236 634 L HN 0.628 nan 8.230 nan 0.000 0.415 635 I N 4.195 124.743 120.570 -0.037 0.000 2.466 635 I HA 0.771 4.942 4.170 0.000 0.000 0.289 635 I C 0.187 176.114 176.117 -0.317 0.000 1.026 635 I CA -0.466 60.729 61.300 -0.176 0.000 1.078 635 I CB 2.033 39.947 38.000 -0.144 0.000 1.249 635 I HN 0.696 nan 8.210 nan 0.000 0.429 636 G N 4.420 112.744 108.800 -0.793 0.000 2.695 636 G HA2 0.756 4.716 3.960 0.000 0.000 0.290 636 G HA3 0.756 4.716 3.960 0.000 0.000 0.290 636 G C -1.857 172.398 174.900 -1.075 0.000 1.410 636 G CA -0.488 44.088 45.100 -0.874 0.000 0.844 636 G HN 0.651 nan 8.290 nan 0.000 0.478 637 E N -0.788 119.138 120.200 -0.457 0.000 2.356 637 E HA 0.649 4.999 4.350 0.000 0.000 0.275 637 E C -1.486 175.119 176.600 0.008 0.000 0.904 637 E CA -0.959 55.306 56.400 -0.225 0.000 0.757 637 E CB 2.552 32.154 29.700 -0.164 0.000 1.232 637 E HN 0.399 nan 8.360 nan 0.000 0.442 638 I N 1.365 121.972 120.570 0.061 0.000 2.465 638 I HA 0.610 4.780 4.170 0.000 0.000 0.291 638 I C -0.587 175.575 176.117 0.075 0.000 1.014 638 I CA -0.994 60.363 61.300 0.094 0.000 1.093 638 I CB 1.916 39.980 38.000 0.108 0.000 1.267 638 I HN 0.702 nan 8.210 nan 0.000 0.431 639 A N 7.453 130.325 122.820 0.087 0.000 2.330 639 A HA 0.881 5.201 4.320 0.000 0.000 0.327 639 A C -0.792 176.865 177.584 0.122 0.000 1.155 639 A CA -0.502 51.599 52.037 0.107 0.000 0.803 639 A CB 1.153 20.199 19.000 0.075 0.000 1.208 639 A HN 0.692 nan 8.150 nan 0.000 0.477 640 L N 1.213 122.537 121.223 0.169 0.000 2.313 640 L HA 0.656 4.996 4.340 0.000 0.000 0.268 640 L C -0.144 176.774 176.870 0.080 0.000 1.010 640 L CA -0.815 54.117 54.840 0.154 0.000 0.814 640 L CB 2.275 44.490 42.059 0.261 0.000 1.304 640 L HN 0.952 nan 8.230 nan 0.000 0.441 641 N N 0.020 118.763 118.700 0.073 0.000 2.554 641 N HA 0.256 4.996 4.740 0.000 0.000 0.271 641 N C -1.968 173.581 175.510 0.065 0.000 1.081 641 N CA -0.561 52.511 53.050 0.035 0.000 0.994 641 N CB 1.363 39.850 38.487 0.000 0.000 1.641 641 N HN 0.460 nan 8.380 nan 0.000 0.511 642 Y N 4.075 124.353 120.300 -0.036 0.000 2.335 642 Y HA 0.549 5.099 4.550 0.001 0.000 0.338 642 Y C -1.151 174.723 175.900 -0.044 0.000 0.977 642 Y CA -0.657 57.429 58.100 -0.022 0.000 1.114 642 Y CB 0.963 39.415 38.460 -0.013 0.000 1.182 642 Y HN 0.448 nan 8.280 nan 0.000 0.463 643 L N 9.326 130.281 121.223 -0.447 0.000 2.276 643 L HA 0.456 4.797 4.340 0.000 0.000 0.286 643 L C -2.381 174.351 176.870 -0.229 0.000 1.024 643 L CA -2.110 52.560 54.840 -0.284 0.000 0.826 643 L CB 1.179 43.017 42.059 -0.368 0.000 1.211 643 L HN 0.512 nan 8.230 nan 0.000 0.422 644 P HA 0.003 nan 4.420 nan 0.000 0.269 644 P C -0.632 176.743 177.300 0.126 0.000 1.215 644 P CA -0.364 62.832 63.100 0.161 0.000 0.780 644 P CB 0.403 32.186 31.700 0.139 0.000 0.898 645 N N 0.865 119.661 118.700 0.160 0.000 2.484 645 N HA -0.029 4.711 4.740 0.000 0.000 0.295 645 N C 0.274 175.877 175.510 0.156 0.000 1.240 645 N CA 0.626 53.776 53.050 0.167 0.000 1.085 645 N CB -0.552 38.001 38.487 0.111 0.000 1.465 645 N HN 0.271 nan 8.380 nan 0.000 0.496 646 S N 0.695 116.531 115.700 0.227 0.000 2.560 646 S HA 0.044 4.515 4.470 0.000 0.000 0.284 646 S C 0.988 175.670 174.600 0.136 0.000 1.327 646 S CA -0.375 57.929 58.200 0.174 0.000 1.055 646 S CB 0.298 63.631 63.200 0.222 0.000 0.868 646 S HN 0.423 nan 8.310 nan 0.000 0.506 647 V N 4.564 124.528 119.914 0.082 0.000 6.110 647 V HA -0.203 3.918 4.120 0.000 0.000 0.322 647 V C 0.203 176.317 176.094 0.032 0.000 0.518 647 V CA 1.563 63.892 62.300 0.048 0.000 0.655 647 V CB -2.419 29.428 31.823 0.041 0.000 0.283 647 V HN 1.018 nan 8.190 nan 0.000 0.990 648 M N -0.924 118.698 119.600 0.037 0.000 5.774 648 M HA 0.053 4.533 4.480 0.000 0.000 0.689 648 M C 0.253 176.574 176.300 0.035 0.000 2.421 648 M CA 0.208 55.524 55.300 0.027 0.000 0.285 648 M CB 0.043 32.656 32.600 0.022 0.000 1.709 648 M HN 0.470 nan 8.290 nan 0.000 0.740 649 N N 2.632 121.358 118.700 0.042 0.000 3.054 649 N HA -0.128 4.612 4.740 0.000 0.000 0.305 649 N C -0.368 175.164 175.510 0.035 0.000 1.084 649 N CA 1.316 54.390 53.050 0.041 0.000 0.842 649 N CB -0.234 38.270 38.487 0.028 0.000 0.953 649 N HN 0.401 nan 8.380 nan 0.000 0.625 650 S N 0.929 116.658 115.700 0.048 0.000 2.541 650 S HA 0.510 4.980 4.470 0.000 0.000 0.283 650 S C -2.059 172.565 174.600 0.040 0.000 1.196 650 S CA -1.427 56.796 58.200 0.039 0.000 1.062 650 S CB 1.023 64.250 63.200 0.045 0.000 1.009 650 S HN 0.118 nan 8.310 nan 0.000 0.502 651 P HA 0.103 nan 4.420 nan 0.000 0.270 651 P C -0.812 176.481 177.300 -0.012 0.000 1.227 651 P CA -0.470 62.628 63.100 -0.005 0.000 0.788 651 P CB 0.276 31.964 31.700 -0.021 0.000 0.926 652 L N 3.213 124.402 121.223 -0.057 0.000 2.461 652 L HA 0.075 4.415 4.340 0.000 0.000 0.272 652 L C -1.108 175.665 176.870 -0.162 0.000 1.197 652 L CA -0.956 53.793 54.840 -0.152 0.000 0.836 652 L CB -0.917 41.022 42.059 -0.201 0.000 1.105 652 L HN 0.428 nan 8.230 nan 0.000 0.477 653 P HA -0.228 nan 4.420 nan 0.000 0.219 653 P C 1.149 178.381 177.300 -0.112 0.000 1.161 653 P CA 2.683 65.692 63.100 -0.153 0.000 0.909 653 P CB 0.113 31.693 31.700 -0.201 0.000 0.793 654 I N -8.976 111.520 120.570 -0.123 0.000 4.823 654 I HA -0.143 4.027 4.170 0.000 0.000 0.277 654 I C 0.190 176.282 176.117 -0.042 0.000 1.591 654 I CA 0.813 62.069 61.300 -0.073 0.000 0.589 654 I CB -1.770 36.198 38.000 -0.054 0.000 3.561 654 I HN 0.196 nan 8.210 nan 0.000 0.979 655 G N 1.864 110.634 108.800 -0.050 0.000 2.768 655 G HA2 0.714 4.675 3.960 0.000 0.000 0.297 655 G HA3 0.714 4.675 3.960 0.000 0.000 0.297 655 G C -1.340 173.546 174.900 -0.024 0.000 1.430 655 G CA -0.378 44.714 45.100 -0.013 0.000 1.030 655 G HN 0.325 nan 8.290 nan 0.000 0.553 656 I N 1.657 122.235 120.570 0.013 0.000 2.497 656 I HA 0.235 4.406 4.170 0.000 0.000 0.284 656 I C -0.448 175.705 176.117 0.060 0.000 1.060 656 I CA -0.713 60.599 61.300 0.021 0.000 1.071 656 I CB 2.128 40.168 38.000 0.067 0.000 1.216 656 I HN 0.398 nan 8.210 nan 0.000 0.442 657 N N 6.628 125.327 118.700 -0.001 0.000 2.472 657 N HA 0.485 5.225 4.740 0.000 0.000 0.277 657 N C -1.099 174.554 175.510 0.237 0.000 1.081 657 N CA -0.423 52.688 53.050 0.101 0.000 0.973 657 N CB 1.680 40.186 38.487 0.031 0.000 1.105 657 N HN 0.375 nan 8.380 nan 0.000 0.470 658 L N 3.306 124.756 121.223 0.378 0.000 2.356 658 L HA 0.502 4.842 4.340 0.000 0.000 0.277 658 L C -0.769 176.378 176.870 0.462 0.000 0.996 658 L CA -0.819 54.282 54.840 0.435 0.000 0.822 658 L CB 1.003 43.258 42.059 0.327 0.000 1.256 658 L HN 0.602 nan 8.230 nan 0.000 0.413 659 R N 5.127 125.858 120.500 0.385 0.000 2.562 659 R HA 0.642 4.982 4.340 0.000 0.000 0.298 659 R C -1.182 175.202 176.300 0.140 0.000 0.961 659 R CA -0.837 55.367 56.100 0.173 0.000 0.881 659 R CB 1.934 32.147 30.300 -0.145 0.000 1.159 659 R HN 0.516 nan 8.270 nan 0.000 0.450 660 I N 2.603 123.258 120.570 0.140 0.000 2.405 660 I HA 0.142 4.312 4.170 0.000 0.000 0.280 660 I C -0.400 175.689 176.117 -0.047 0.000 1.027 660 I CA -1.027 60.305 61.300 0.054 0.000 1.161 660 I CB 1.438 39.477 38.000 0.065 0.000 1.300 660 I HN 0.653 nan 8.210 nan 0.000 0.463 661 N N 5.026 123.687 118.700 -0.065 0.000 2.412 661 N HA -0.015 4.726 4.740 0.000 0.000 0.258 661 N C 0.499 175.918 175.510 -0.152 0.000 1.236 661 N CA 1.081 54.072 53.050 -0.099 0.000 0.882 661 N CB 0.120 38.563 38.487 -0.074 0.000 1.066 661 N HN 0.671 nan 8.380 nan 0.000 0.465 662 N N 0.380 118.973 118.700 -0.178 0.000 2.965 662 N HA -0.182 4.559 4.740 0.000 0.000 0.232 662 N C 0.916 176.149 175.510 -0.462 0.000 0.913 662 N CA 0.642 53.550 53.050 -0.236 0.000 0.981 662 N CB -1.245 37.135 38.487 -0.178 0.000 1.077 662 N HN 0.658 nan 8.380 nan 0.000 0.589 663 G N 0.519 109.008 108.800 -0.519 0.000 2.485 663 G HA2 -0.123 3.837 3.960 0.000 0.000 0.221 663 G HA3 -0.123 3.837 3.960 0.000 0.000 0.221 663 G C 1.525 175.973 174.900 -0.753 0.000 1.115 663 G CA 1.210 45.748 45.100 -0.937 0.000 0.751 663 G HN 0.571 nan 8.290 nan 0.000 0.567 664 A N 0.658 123.265 122.820 -0.355 0.000 2.076 664 A HA -0.019 4.301 4.320 0.000 0.000 0.220 664 A C 2.252 179.751 177.584 -0.142 0.000 1.160 664 A CA 1.779 53.705 52.037 -0.184 0.000 0.653 664 A CB -0.275 18.652 19.000 -0.122 0.000 0.801 664 A HN 0.449 nan 8.150 nan 0.000 0.455 665 K N -0.908 119.363 120.400 -0.216 0.000 2.288 665 K HA 0.058 4.379 4.320 0.000 0.000 0.201 665 K C -0.251 176.413 176.600 0.106 0.000 1.048 665 K CA 0.046 56.297 56.287 -0.060 0.000 0.956 665 K CB -0.201 32.266 32.500 -0.055 0.000 0.746 665 K HN 0.565 nan 8.250 nan 0.000 0.461 666 F N 2.093 122.050 119.950 0.012 0.000 2.580 666 F HA -0.143 4.384 4.527 0.000 0.000 0.398 666 F C 1.755 177.592 175.800 0.062 0.000 1.023 666 F CA -0.722 57.309 58.000 0.052 0.000 1.188 666 F CB 0.327 39.363 39.000 0.061 0.000 1.005 666 F HN 0.125 nan 8.300 nan 0.000 0.546 667 E N 3.561 123.913 120.200 0.253 0.000 2.042 667 E HA 0.000 4.350 4.350 0.000 0.000 0.189 667 E C -0.012 176.660 176.600 0.120 0.000 0.974 667 E CA 1.367 57.853 56.400 0.144 0.000 0.806 667 E CB 0.360 30.121 29.700 0.102 0.000 0.769 667 E HN 0.450 nan 8.360 nan 0.000 0.451 668 K N -0.660 119.800 120.400 0.101 0.000 2.350 668 K HA 0.605 4.925 4.320 0.000 0.000 0.241 668 K C -1.433 175.190 176.600 0.038 0.000 0.994 668 K CA -1.039 55.283 56.287 0.060 0.000 0.839 668 K CB 2.859 35.373 32.500 0.022 0.000 1.244 668 K HN -0.126 nan 8.250 nan 0.000 0.443 669 V N 2.602 122.534 119.914 0.030 0.000 2.851 669 V HA 0.428 4.549 4.120 0.000 0.000 0.307 669 V C -1.380 174.714 176.094 -0.001 0.000 1.129 669 V CA -0.709 61.593 62.300 0.002 0.000 0.932 669 V CB 2.070 33.953 31.823 0.101 0.000 1.024 669 V HN 0.604 nan 8.190 nan 0.000 0.426 670 I N 6.205 126.752 120.570 -0.038 0.000 2.410 670 I HA 0.481 4.651 4.170 0.000 0.000 0.286 670 I C -0.570 175.513 176.117 -0.056 0.000 1.009 670 I CA -0.361 60.915 61.300 -0.040 0.000 1.111 670 I CB 1.625 39.592 38.000 -0.054 0.000 1.262 670 I HN 0.321 nan 8.210 nan 0.000 0.443 671 L N 4.859 126.052 121.223 -0.049 0.000 2.358 671 L HA 0.449 4.789 4.340 0.000 0.000 0.268 671 L C 0.283 177.066 176.870 -0.145 0.000 1.032 671 L CA -0.728 54.056 54.840 -0.093 0.000 0.805 671 L CB 1.357 43.389 42.059 -0.044 0.000 1.253 671 L HN 0.562 nan 8.230 nan 0.000 0.452 672 N N 0.166 118.706 118.700 -0.267 0.000 2.949 672 N HA 0.066 4.806 4.740 0.000 0.000 0.243 672 N C 0.543 175.848 175.510 -0.343 0.000 1.113 672 N CA -0.335 52.537 53.050 -0.296 0.000 0.980 672 N CB 0.615 38.879 38.487 -0.372 0.000 1.256 672 N HN 0.539 nan 8.380 nan 0.000 0.508 673 Q N 1.679 121.363 119.800 -0.193 0.000 2.207 673 Q HA -0.311 4.029 4.340 0.000 0.000 0.215 673 Q C 1.987 177.881 176.000 -0.177 0.000 1.006 673 Q CA 2.477 58.192 55.803 -0.147 0.000 0.903 673 Q CB -0.287 28.396 28.738 -0.091 0.000 0.947 673 Q HN 0.791 nan 8.270 nan 0.000 0.414 674 A N -0.409 122.280 122.820 -0.218 0.000 1.940 674 A HA -0.206 4.115 4.320 0.000 0.000 0.221 674 A C 1.601 179.016 177.584 -0.282 0.000 1.190 674 A CA 2.111 53.945 52.037 -0.338 0.000 0.647 674 A CB -0.700 18.065 19.000 -0.391 0.000 0.821 674 A HN 0.660 nan 8.150 nan 0.000 0.457 675 F N -2.399 117.409 119.950 -0.238 0.000 2.915 675 F HA 0.515 5.043 4.527 0.001 0.000 0.347 675 F C -0.154 175.667 175.800 0.035 0.000 1.104 675 F CA -1.057 56.909 58.000 -0.057 0.000 1.126 675 F CB 0.054 39.075 39.000 0.035 0.000 1.145 675 F HN 0.118 nan 8.300 nan 0.000 0.541 676 I N -0.479 119.874 120.570 -0.362 0.000 2.647 676 I HA 0.665 4.835 4.170 0.000 0.000 0.295 676 I C -1.058 175.036 176.117 -0.039 0.000 1.078 676 I CA -0.848 60.353 61.300 -0.166 0.000 1.048 676 I CB 2.320 40.150 38.000 -0.283 0.000 1.239 676 I HN 0.154 nan 8.210 nan 0.000 0.421 677 E N 5.162 125.414 120.200 0.087 0.000 2.272 677 E HA 0.401 4.751 4.350 0.000 0.000 0.269 677 E C -1.325 175.354 176.600 0.132 0.000 0.877 677 E CA -1.018 55.432 56.400 0.084 0.000 0.755 677 E CB 2.389 32.121 29.700 0.052 0.000 1.192 677 E HN 0.738 nan 8.360 nan 0.000 0.422 678 R N 4.532 125.067 120.500 0.058 0.000 2.230 678 R HA 0.222 4.562 4.340 0.000 0.000 0.337 678 R C 0.172 176.344 176.300 -0.214 0.000 1.063 678 R CA -0.168 55.821 56.100 -0.185 0.000 0.935 678 R CB 0.644 30.854 30.300 -0.149 0.000 1.121 678 R HN 0.456 nan 8.270 nan 0.000 0.486 679 V N 3.175 122.948 119.914 -0.234 0.000 2.488 679 V HA 0.080 4.200 4.120 0.000 0.000 0.246 679 V C 0.779 176.766 176.094 -0.178 0.000 1.046 679 V CA 1.803 64.016 62.300 -0.144 0.000 1.053 679 V CB -0.035 31.742 31.823 -0.078 0.000 0.679 679 V HN 0.853 nan 8.190 nan 0.000 0.458 680 A N -1.484 121.159 122.820 -0.295 0.000 2.609 680 A HA 0.659 4.979 4.320 0.000 0.000 0.291 680 A C -2.237 175.160 177.584 -0.313 0.000 1.096 680 A CA -0.735 51.164 52.037 -0.231 0.000 0.684 680 A CB 0.498 19.411 19.000 -0.145 0.000 1.282 680 A HN -0.008 nan 8.150 nan 0.000 0.412 681 P HA -0.216 nan 4.420 nan 0.000 0.219 681 P C 0.547 177.788 177.300 -0.098 0.000 1.153 681 P CA 1.971 65.003 63.100 -0.112 0.000 0.865 681 P CB 0.323 31.980 31.700 -0.070 0.000 0.788 682 E N -1.849 118.280 120.200 -0.117 0.000 2.641 682 E HA 0.112 4.462 4.350 0.000 0.000 0.224 682 E C -0.261 176.375 176.600 0.059 0.000 0.951 682 E CA -0.082 56.327 56.400 0.016 0.000 1.102 682 E CB 0.519 30.192 29.700 -0.045 0.000 1.091 682 E HN 0.289 nan 8.360 nan 0.000 0.507 683 E N 0.357 120.439 120.200 -0.196 0.000 2.158 683 E HA 0.444 4.794 4.350 0.000 0.000 0.271 683 E C -1.097 175.281 176.600 -0.370 0.000 0.911 683 E CA -0.293 56.050 56.400 -0.094 0.000 0.767 683 E CB 1.155 30.823 29.700 -0.052 0.000 1.120 683 E HN -0.077 nan 8.360 nan 0.000 0.405 684 F N 0.875 120.890 119.950 0.108 0.000 2.603 684 F HA 0.527 5.054 4.527 0.001 0.000 0.317 684 F C 0.097 175.962 175.800 0.108 0.000 1.066 684 F CA -1.030 57.028 58.000 0.096 0.000 0.941 684 F CB 1.748 40.805 39.000 0.094 0.000 1.291 684 F HN 0.034 nan 8.300 nan 0.000 0.472 685 K N 1.318 121.874 120.400 0.260 0.000 2.292 685 K HA 0.773 5.093 4.320 0.000 0.000 0.257 685 K C -1.614 175.099 176.600 0.188 0.000 0.940 685 K CA -0.778 55.620 56.287 0.185 0.000 0.811 685 K CB 2.437 35.009 32.500 0.120 0.000 1.120 685 K HN 0.350 nan 8.250 nan 0.000 0.428 686 V N 2.557 122.581 119.914 0.183 0.000 2.531 686 V HA 0.212 4.332 4.120 0.000 0.000 0.301 686 V C -0.787 175.424 176.094 0.195 0.000 1.034 686 V CA -1.061 61.370 62.300 0.219 0.000 0.865 686 V CB 1.729 33.700 31.823 0.247 0.000 0.995 686 V HN 0.731 nan 8.190 nan 0.000 0.424 687 N N 6.758 125.615 118.700 0.262 0.000 2.457 687 N HA 0.395 5.136 4.740 0.000 0.000 0.250 687 N C -1.204 174.412 175.510 0.177 0.000 0.982 687 N CA -1.814 51.359 53.050 0.205 0.000 0.941 687 N CB 1.865 40.520 38.487 0.280 0.000 1.120 687 N HN 0.336 nan 8.380 nan 0.000 0.505 688 P HA -0.129 nan 4.420 nan 0.000 0.230 688 P C 1.061 178.294 177.300 -0.111 0.000 1.158 688 P CA 0.571 63.600 63.100 -0.118 0.000 0.769 688 P CB 0.383 31.809 31.700 -0.457 0.000 0.807 689 S N -0.181 115.463 115.700 -0.093 0.000 2.365 689 S HA -0.176 4.295 4.470 0.000 0.000 0.225 689 S C 1.704 176.135 174.600 -0.282 0.000 1.039 689 S CA 1.241 59.315 58.200 -0.209 0.000 1.033 689 S CB -1.003 62.022 63.200 -0.291 0.000 0.887 689 S HN 0.023 nan 8.310 nan 0.000 0.447 690 F N 1.781 121.661 119.950 -0.116 0.000 2.325 690 F HA 0.233 4.760 4.527 0.000 0.000 0.299 690 F C 1.629 177.257 175.800 -0.287 0.000 1.090 690 F CA 0.651 58.544 58.000 -0.178 0.000 1.392 690 F CB -0.263 38.635 39.000 -0.170 0.000 1.053 690 F HN 0.315 nan 8.300 nan 0.000 0.521 691 I N -2.559 117.902 120.570 -0.182 0.000 3.850 691 I HA 0.194 4.364 4.170 0.000 0.000 0.333 691 I C -0.043 176.046 176.117 -0.046 0.000 1.511 691 I CA -0.346 60.836 61.300 -0.197 0.000 1.199 691 I CB -0.510 37.325 38.000 -0.276 0.000 1.217 691 I HN -0.138 nan 8.210 nan 0.000 0.423 692 D N 2.100 122.472 120.400 -0.047 0.000 2.346 692 D HA 0.012 4.652 4.640 0.000 0.000 0.260 692 D C 0.617 176.917 176.300 0.000 0.000 1.252 692 D CA 0.406 54.409 54.000 0.004 0.000 0.895 692 D CB 0.895 41.671 40.800 -0.041 0.000 1.097 692 D HN 0.420 nan 8.370 nan 0.000 0.489 693 S N 2.457 118.171 115.700 0.023 0.000 3.419 693 S HA -0.218 4.252 4.470 0.000 0.000 0.350 693 S C 0.332 174.913 174.600 -0.032 0.000 1.128 693 S CA 0.669 58.856 58.200 -0.022 0.000 0.999 693 S CB -0.636 62.546 63.200 -0.030 0.000 0.923 693 S HN 0.615 nan 8.310 nan 0.000 0.522 694 R N 0.143 120.623 120.500 -0.032 0.000 2.744 694 R HA 0.525 4.865 4.340 0.000 0.000 0.279 694 R C -0.746 175.525 176.300 -0.049 0.000 0.977 694 R CA -0.391 55.685 56.100 -0.041 0.000 0.906 694 R CB 1.863 32.134 30.300 -0.048 0.000 1.197 694 R HN 0.145 nan 8.270 nan 0.000 0.463 695 T N 4.061 118.594 114.554 -0.035 0.000 2.772 695 T HA 0.550 4.900 4.350 0.000 0.000 0.288 695 T C -0.150 174.544 174.700 -0.011 0.000 0.994 695 T CA -0.387 61.700 62.100 -0.021 0.000 0.951 695 T CB 0.642 69.510 68.868 -0.001 0.000 0.933 695 T HN 0.231 nan 8.240 nan 0.000 0.447 696 L N 1.889 123.104 121.223 -0.014 0.000 2.341 696 L HA 0.722 5.062 4.340 0.000 0.000 0.267 696 L C 0.964 177.962 176.870 0.214 0.000 1.009 696 L CA -1.358 53.525 54.840 0.071 0.000 0.819 696 L CB 1.672 43.720 42.059 -0.019 0.000 1.323 696 L HN 0.667 nan 8.230 nan 0.000 0.425 697 G N 0.003 108.922 108.800 0.198 0.000 2.378 697 G HA2 0.421 4.381 3.960 0.000 0.000 0.255 697 G HA3 0.421 4.381 3.960 0.000 0.000 0.255 697 G C 0.355 175.379 174.900 0.207 0.000 1.270 697 G CA 0.432 45.623 45.100 0.153 0.000 0.876 697 G HN 0.835 nan 8.290 nan 0.000 0.521 698 A N 2.646 125.545 122.820 0.132 0.000 1.970 698 A HA 0.563 4.883 4.320 0.000 0.000 0.204 698 A C 0.744 178.247 177.584 -0.134 0.000 1.325 698 A CA 0.478 52.488 52.037 -0.044 0.000 0.767 698 A CB 0.384 19.410 19.000 0.044 0.000 0.949 698 A HN 0.593 nan 8.150 nan 0.000 0.481 699 I N 0.023 120.548 120.570 -0.076 0.000 2.569 699 I HA 0.369 4.539 4.170 0.000 0.000 0.290 699 I C -1.039 175.029 176.117 -0.082 0.000 1.088 699 I CA -0.824 60.419 61.300 -0.095 0.000 1.047 699 I CB 2.393 40.311 38.000 -0.136 0.000 1.237 699 I HN 0.016 nan 8.210 nan 0.000 0.421 700 K N 6.310 126.635 120.400 -0.125 0.000 2.274 700 K HA 0.594 4.914 4.320 0.000 0.000 0.262 700 K C -1.563 174.897 176.600 -0.232 0.000 0.961 700 K CA -0.388 55.769 56.287 -0.215 0.000 0.833 700 K CB 0.958 33.359 32.500 -0.165 0.000 1.102 700 K HN 0.462 nan 8.250 nan 0.000 0.436 701 Y N -0.168 119.934 120.300 -0.331 0.000 2.581 701 Y HA 0.751 5.301 4.550 0.000 0.000 0.345 701 Y C -0.797 174.944 175.900 -0.264 0.000 1.036 701 Y CA -1.273 56.544 58.100 -0.471 0.000 1.042 701 Y CB 1.762 39.511 38.460 -1.185 0.000 1.289 701 Y HN 0.408 nan 8.280 nan 0.000 0.471 702 S N 2.017 117.730 115.700 0.022 0.000 2.538 702 S HA 0.750 5.220 4.470 0.000 0.000 0.288 702 S C -1.569 173.148 174.600 0.194 0.000 1.108 702 S CA -0.621 57.618 58.200 0.065 0.000 0.971 702 S CB 0.671 63.875 63.200 0.006 0.000 1.041 702 S HN 0.693 nan 8.310 nan 0.000 0.483 703 I N 3.842 124.533 120.570 0.202 0.000 2.406 703 I HA 0.396 4.566 4.170 0.000 0.000 0.290 703 I C 0.056 176.240 176.117 0.112 0.000 0.999 703 I CA -0.778 60.644 61.300 0.203 0.000 1.124 703 I CB 1.860 40.006 38.000 0.244 0.000 1.289 703 I HN 0.604 nan 8.210 nan 0.000 0.441 704 K N 5.051 125.504 120.400 0.088 0.000 2.326 704 K HA 0.058 4.378 4.320 0.000 0.000 0.275 704 K C 0.014 176.635 176.600 0.035 0.000 1.018 704 K CA -0.156 56.160 56.287 0.049 0.000 0.962 704 K CB 0.497 33.021 32.500 0.040 0.000 0.953 704 K HN 0.420 nan 8.250 nan 0.000 0.475 705 E N 2.224 122.431 120.200 0.012 0.000 1.822 705 E HA -0.192 4.158 4.350 0.000 0.000 0.168 705 E C -2.251 174.353 176.600 0.005 0.000 1.351 705 E CA 0.296 56.692 56.400 -0.007 0.000 0.547 705 E CB -0.646 29.043 29.700 -0.018 0.000 1.036 705 E HN 0.404 nan 8.360 nan 0.000 0.280 706 P HA 0.221 nan 4.420 nan 0.000 0.279 706 P C 0.327 177.644 177.300 0.030 0.000 1.276 706 P CA -0.607 62.517 63.100 0.040 0.000 0.801 706 P CB 0.581 32.322 31.700 0.068 0.000 1.127 707 I N -2.511 118.092 120.570 0.055 0.000 2.581 707 I HA 0.556 4.726 4.170 0.000 0.000 0.288 707 I C -0.004 176.183 176.117 0.118 0.000 1.047 707 I CA -1.046 60.295 61.300 0.068 0.000 1.374 707 I CB 0.864 38.913 38.000 0.081 0.000 1.423 707 I HN 0.208 nan 8.210 nan 0.000 0.549 708 A N 7.195 130.102 122.820 0.145 0.000 2.280 708 A HA 0.511 4.831 4.320 0.000 0.000 0.320 708 A C -1.291 176.541 177.584 0.414 0.000 1.366 708 A CA -1.597 50.628 52.037 0.314 0.000 0.938 708 A CB 0.045 19.180 19.000 0.224 0.000 1.157 708 A HN 0.770 nan 8.150 nan 0.000 0.536 709 P HA -0.081 nan 4.420 nan 0.000 0.217 709 P C 0.154 177.589 177.300 0.224 0.000 1.150 709 P CA 1.001 64.254 63.100 0.255 0.000 0.832 709 P CB 0.212 32.036 31.700 0.206 0.000 0.787 710 I N 0.310 121.076 120.570 0.327 0.000 2.378 710 I HA 0.123 4.293 4.170 0.000 0.000 0.291 710 I C -0.103 176.094 176.117 0.133 0.000 0.992 710 I CA -0.995 60.387 61.300 0.136 0.000 1.154 710 I CB 1.859 39.802 38.000 -0.095 0.000 1.315 710 I HN -0.316 nan 8.210 nan 0.000 0.448 711 V N 6.896 126.716 119.914 -0.157 0.000 2.465 711 V HA 0.394 4.514 4.120 0.000 0.000 0.279 711 V C 0.041 175.819 176.094 -0.526 0.000 1.045 711 V CA -0.535 61.381 62.300 -0.641 0.000 0.938 711 V CB 1.326 32.964 31.823 -0.309 0.000 0.986 711 V HN 0.324 nan 8.190 nan 0.000 0.467 712 I N 4.942 125.035 120.570 -0.795 0.000 2.405 712 I HA 0.347 4.518 4.170 0.000 0.000 0.280 712 I C -0.400 175.623 176.117 -0.156 0.000 1.027 712 I CA -0.223 60.920 61.300 -0.263 0.000 1.161 712 I CB 0.671 38.658 38.000 -0.022 0.000 1.300 712 I HN 0.625 nan 8.210 nan 0.000 0.463 713 H N 8.448 127.439 119.070 -0.132 0.000 2.718 713 H HA 0.516 5.072 4.556 0.000 0.000 0.295 713 H C -2.743 172.574 175.328 -0.018 0.000 1.051 713 H CA -2.105 53.913 56.048 -0.051 0.000 1.260 713 H CB 1.750 31.476 29.762 -0.059 0.000 1.403 713 H HN 0.270 nan 8.280 nan 0.000 0.488 714 P HA 0.304 nan 4.420 nan 0.000 0.290 714 P C -1.072 176.362 177.300 0.222 0.000 1.283 714 P CA -0.747 62.463 63.100 0.184 0.000 0.869 714 P CB 2.821 34.661 31.700 0.234 0.000 1.100 715 V N 1.781 121.683 119.914 -0.020 0.000 2.623 715 V HA 0.355 4.476 4.120 0.000 0.000 0.304 715 V C -0.754 175.252 176.094 -0.148 0.000 1.054 715 V CA -0.310 62.007 62.300 0.028 0.000 0.882 715 V CB 1.676 33.475 31.823 -0.040 0.000 1.002 715 V HN 0.601 nan 8.190 nan 0.000 0.424 716 W N 3.123 124.429 121.300 0.010 0.000 2.576 716 W HA 0.783 5.443 4.660 0.000 0.000 0.360 716 W C 0.286 176.689 176.519 -0.194 0.000 1.109 716 W CA -0.766 56.480 57.345 -0.165 0.000 1.237 716 W CB 1.545 30.869 29.460 -0.226 0.000 1.369 716 W HN 0.277 nan 8.180 nan 0.000 0.609 717 R N 2.392 122.822 120.500 -0.117 0.000 2.625 717 R HA 0.294 4.634 4.340 0.000 0.000 0.286 717 R C -1.659 174.553 176.300 -0.147 0.000 1.406 717 R CA -0.611 55.454 56.100 -0.058 0.000 1.052 717 R CB 0.642 30.913 30.300 -0.049 0.000 1.203 717 R HN 0.267 nan 8.270 nan 0.000 0.502 718 F N 1.440 121.503 119.950 0.188 0.000 2.404 718 F HA 0.401 4.928 4.527 0.000 0.000 0.339 718 F C 0.939 176.797 175.800 0.095 0.000 1.105 718 F CA -0.223 57.861 58.000 0.139 0.000 1.087 718 F CB 1.333 40.395 39.000 0.104 0.000 1.143 718 F HN 0.245 nan 8.300 nan 0.000 0.491 719 E N 0.038 120.388 120.200 0.250 0.000 2.446 719 E HA 0.319 4.669 4.350 0.000 0.000 0.267 719 E C -0.168 176.566 176.600 0.224 0.000 0.955 719 E CA -0.779 55.740 56.400 0.199 0.000 0.842 719 E CB 1.640 31.404 29.700 0.106 0.000 1.504 719 E HN 0.374 nan 8.360 nan 0.000 0.438 720 S N 0.247 116.124 115.700 0.296 0.000 2.561 720 S HA -0.069 4.401 4.470 0.000 0.000 0.225 720 S C 0.913 175.693 174.600 0.299 0.000 0.977 720 S CA 0.697 59.043 58.200 0.244 0.000 0.926 720 S CB -0.219 63.085 63.200 0.173 0.000 0.769 720 S HN 0.485 nan 8.310 nan 0.000 0.533 721 H N -0.969 118.155 119.070 0.090 0.000 3.794 721 H HA 0.403 4.960 4.556 0.000 0.000 0.258 721 H C 0.127 175.513 175.328 0.096 0.000 1.120 721 H CA -0.315 55.782 56.048 0.081 0.000 1.166 721 H CB 0.146 29.943 29.762 0.059 0.000 1.517 721 H HN 0.266 nan 8.280 nan 0.000 0.615 722 Q N 0.417 120.020 119.800 -0.329 0.000 2.587 722 Q HA 0.813 5.153 4.340 0.000 0.000 0.293 722 Q C -1.280 174.725 176.000 0.008 0.000 1.083 722 Q CA -1.143 54.533 55.803 -0.211 0.000 0.792 722 Q CB 3.209 31.702 28.738 -0.408 0.000 1.484 722 Q HN 0.323 nan 8.270 nan 0.000 0.446 723 A N 0.866 123.731 122.820 0.075 0.000 2.497 723 A HA 0.592 4.912 4.320 0.000 0.000 0.280 723 A C -1.302 176.340 177.584 0.096 0.000 1.065 723 A CA -0.558 51.563 52.037 0.139 0.000 0.781 723 A CB 1.284 20.500 19.000 0.360 0.000 1.289 723 A HN 0.451 nan 8.150 nan 0.000 0.415 724 S N 1.133 116.788 115.700 -0.074 0.000 2.449 724 S HA 0.666 5.136 4.470 0.000 0.000 0.310 724 S C -0.275 174.085 174.600 -0.399 0.000 1.096 724 S CA -0.597 57.505 58.200 -0.164 0.000 1.095 724 S CB 1.450 64.571 63.200 -0.131 0.000 1.007 724 S HN 0.934 nan 8.310 nan 0.000 0.474 725 V N 2.326 121.932 119.914 -0.514 0.000 2.487 725 V HA 0.561 4.681 4.120 0.000 0.000 0.298 725 V C -0.510 175.338 176.094 -0.409 0.000 1.028 725 V CA -0.869 60.951 62.300 -0.800 0.000 0.860 725 V CB 1.444 32.602 31.823 -1.109 0.000 0.991 725 V HN 0.633 nan 8.190 nan 0.000 0.427 726 V N 5.916 125.617 119.914 -0.356 0.000 2.334 726 V HA 0.466 4.586 4.120 0.000 0.000 0.281 726 V C -0.426 175.535 176.094 -0.222 0.000 1.016 726 V CA -0.379 61.783 62.300 -0.230 0.000 0.832 726 V CB 1.384 33.100 31.823 -0.178 0.000 0.999 726 V HN 0.720 nan 8.190 nan 0.000 0.439 727 L N 5.356 126.454 121.223 -0.209 0.000 2.313 727 L HA 0.765 5.105 4.340 0.000 0.000 0.283 727 L C 0.113 176.881 176.870 -0.169 0.000 1.013 727 L CA 0.635 55.373 54.840 -0.170 0.000 0.816 727 L CB 1.895 43.847 42.059 -0.179 0.000 1.236 727 L HN 0.650 nan 8.230 nan 0.000 0.419 728 T N 4.241 118.724 114.554 -0.119 0.000 2.855 728 T HA 0.697 5.048 4.350 0.000 0.000 0.281 728 T C -0.966 173.668 174.700 -0.109 0.000 1.007 728 T CA -0.427 61.599 62.100 -0.124 0.000 1.009 728 T CB 1.681 70.480 68.868 -0.115 0.000 0.983 728 T HN 0.347 nan 8.240 nan 0.000 0.455 729 V N 4.617 124.446 119.914 -0.143 0.000 2.419 729 V HA 0.468 4.588 4.120 0.000 0.000 0.287 729 V C -0.358 175.637 176.094 -0.165 0.000 1.017 729 V CA -0.913 61.294 62.300 -0.156 0.000 0.844 729 V CB 1.119 32.828 31.823 -0.189 0.000 1.011 729 V HN 0.883 nan 8.190 nan 0.000 0.429 730 K N 3.645 123.961 120.400 -0.141 0.000 2.444 730 K HA 0.772 5.093 4.320 0.000 0.000 0.252 730 K C -0.419 176.122 176.600 -0.098 0.000 0.993 730 K CA -1.065 55.150 56.287 -0.120 0.000 0.847 730 K CB 2.670 35.117 32.500 -0.088 0.000 1.340 730 K HN 0.510 nan 8.250 nan 0.000 0.446 731 M N 1.702 121.254 119.600 -0.081 0.000 2.249 731 M HA 0.011 4.492 4.480 0.000 0.000 0.340 731 M C -0.259 176.040 176.300 -0.002 0.000 1.166 731 M CA 0.452 55.725 55.300 -0.045 0.000 1.115 731 M CB 0.865 33.441 32.600 -0.041 0.000 1.606 731 M HN 0.765 nan 8.290 nan 0.000 0.448 732 S N 5.737 121.464 115.700 0.045 0.000 2.465 732 S HA 0.375 4.845 4.470 0.000 0.000 0.279 732 S C -1.539 173.103 174.600 0.069 0.000 1.201 732 S CA -1.674 56.578 58.200 0.087 0.000 1.053 732 S CB 0.805 64.109 63.200 0.174 0.000 0.953 732 S HN 0.651 nan 8.310 nan 0.000 0.488 733 P HA -0.087 nan 4.420 nan 0.000 0.225 733 P C 1.303 178.634 177.300 0.051 0.000 1.148 733 P CA 0.772 63.898 63.100 0.044 0.000 0.779 733 P CB -0.218 31.504 31.700 0.037 0.000 0.780 734 S N -0.889 114.853 115.700 0.070 0.000 2.500 734 S HA -0.080 4.390 4.470 0.000 0.000 0.239 734 S C 1.035 175.673 174.600 0.063 0.000 0.989 734 S CA 0.150 58.390 58.200 0.067 0.000 0.951 734 S CB -1.370 61.880 63.200 0.083 0.000 0.759 734 S HN 0.080 nan 8.310 nan 0.000 0.523 735 L N 3.095 124.357 121.223 0.066 0.000 2.461 735 L HA 0.255 4.596 4.340 0.000 0.000 0.272 735 L C -1.643 175.252 176.870 0.043 0.000 1.197 735 L CA -1.976 52.900 54.840 0.060 0.000 0.836 735 L CB 0.087 42.181 42.059 0.059 0.000 1.105 735 L HN 0.139 nan 8.230 nan 0.000 0.477 736 P HA -0.034 nan 4.420 nan 0.000 0.270 736 P C -0.850 176.463 177.300 0.023 0.000 1.221 736 P CA -0.295 62.822 63.100 0.028 0.000 0.788 736 P CB 0.521 32.237 31.700 0.025 0.000 0.904 737 D N 0.894 121.304 120.400 0.016 0.000 2.181 737 D HA -0.061 4.579 4.640 0.000 0.000 0.262 737 D C 1.052 177.358 176.300 0.011 0.000 1.222 737 D CA 0.177 54.185 54.000 0.012 0.000 0.993 737 D CB -0.320 40.485 40.800 0.008 0.000 1.160 737 D HN 0.439 nan 8.370 nan 0.000 0.528 738 E N -1.616 118.588 120.200 0.007 0.000 3.562 738 E HA -0.206 4.144 4.350 0.000 0.000 0.298 738 E C -0.169 176.435 176.600 0.006 0.000 0.830 738 E CA 0.857 57.260 56.400 0.005 0.000 1.013 738 E CB -0.776 28.927 29.700 0.005 0.000 1.510 738 E HN 0.230 nan 8.360 nan 0.000 0.463 739 I N 1.294 121.870 120.570 0.010 0.000 2.464 739 I HA 0.131 4.301 4.170 0.000 0.000 0.277 739 I C 1.169 177.289 176.117 0.006 0.000 1.040 739 I CA 0.082 61.389 61.300 0.011 0.000 1.153 739 I CB 1.021 39.034 38.000 0.021 0.000 1.274 739 I HN 0.135 nan 8.210 nan 0.000 0.469 740 S N 4.582 120.282 115.700 -0.001 0.000 2.501 740 S HA 0.097 4.567 4.470 0.000 0.000 0.220 740 S C 0.501 175.093 174.600 -0.013 0.000 0.997 740 S CA -0.086 58.110 58.200 -0.007 0.000 0.919 740 S CB 0.207 63.402 63.200 -0.010 0.000 0.778 740 S HN 0.749 nan 8.310 nan 0.000 0.523 741 Q N -0.709 119.084 119.800 -0.013 0.000 2.578 741 Q HA 0.697 5.037 4.340 0.000 0.000 0.284 741 Q C -1.667 174.321 176.000 -0.019 0.000 0.960 741 Q CA -1.043 54.746 55.803 -0.024 0.000 0.809 741 Q CB 1.200 29.918 28.738 -0.033 0.000 1.462 741 Q HN 0.292 nan 8.270 nan 0.000 0.392 742 I N 1.449 121.998 120.570 -0.036 0.000 2.730 742 I HA 0.677 4.847 4.170 0.000 0.000 0.298 742 I C -1.599 174.478 176.117 -0.067 0.000 1.089 742 I CA -1.287 59.994 61.300 -0.032 0.000 1.041 742 I CB 2.338 40.323 38.000 -0.024 0.000 1.235 742 I HN 0.631 nan 8.210 nan 0.000 0.423 743 V N 8.390 128.274 119.914 -0.050 0.000 2.409 743 V HA 0.546 4.666 4.120 0.000 0.000 0.291 743 V C -0.538 175.509 176.094 -0.078 0.000 1.020 743 V CA -0.355 61.903 62.300 -0.070 0.000 0.848 743 V CB 1.474 33.274 31.823 -0.039 0.000 0.990 743 V HN 0.570 nan 8.190 nan 0.000 0.430 744 I N 5.991 126.465 120.570 -0.161 0.000 2.437 744 I HA 0.548 4.718 4.170 0.000 0.000 0.298 744 I C 0.094 176.156 176.117 -0.091 0.000 0.984 744 I CA -0.436 60.742 61.300 -0.203 0.000 1.214 744 I CB 1.749 39.448 38.000 -0.501 0.000 1.365 744 I HN 0.645 nan 8.210 nan 0.000 0.469 745 E N 4.149 124.361 120.200 0.021 0.000 2.312 745 E HA 0.222 4.572 4.350 0.000 0.000 0.267 745 E C -1.031 175.641 176.600 0.120 0.000 0.894 745 E CA -0.693 55.742 56.400 0.059 0.000 0.773 745 E CB 1.535 31.280 29.700 0.074 0.000 1.241 745 E HN 0.533 nan 8.360 nan 0.000 0.432 746 D N 1.109 121.579 120.400 0.117 0.000 2.811 746 D HA -0.205 4.435 4.640 0.000 0.000 0.231 746 D C -0.101 176.321 176.300 0.203 0.000 1.157 746 D CA 0.551 54.640 54.000 0.148 0.000 0.716 746 D CB -1.108 39.772 40.800 0.133 0.000 1.077 746 D HN 0.178 nan 8.370 nan 0.000 0.428 747 L N 0.367 121.715 121.223 0.210 0.000 2.525 747 L HA 0.162 4.502 4.340 0.000 0.000 0.278 747 L C -0.319 176.763 176.870 0.354 0.000 1.218 747 L CA 0.393 55.394 54.840 0.268 0.000 0.878 747 L CB 1.018 43.126 42.059 0.081 0.000 1.127 747 L HN -0.043 nan 8.230 nan 0.000 0.492 748 V N 5.459 125.558 119.914 0.308 0.000 2.760 748 V HA 0.565 4.685 4.120 0.000 0.000 0.309 748 V C -0.791 175.405 176.094 0.170 0.000 1.077 748 V CA -0.694 61.702 62.300 0.160 0.000 0.910 748 V CB 2.125 34.000 31.823 0.086 0.000 1.008 748 V HN 0.550 nan 8.190 nan 0.000 0.424 749 V N 4.809 124.759 119.914 0.059 0.000 2.525 749 V HA 0.573 4.693 4.120 0.000 0.000 0.299 749 V C -1.139 175.031 176.094 0.126 0.000 1.034 749 V CA -0.488 61.958 62.300 0.243 0.000 0.863 749 V CB 1.634 33.696 31.823 0.398 0.000 0.999 749 V HN 0.680 nan 8.190 nan 0.000 0.423 750 F N 3.684 123.840 119.950 0.344 0.000 2.444 750 F HA 0.750 5.277 4.527 0.000 0.000 0.342 750 F C 0.033 176.037 175.800 0.341 0.000 1.121 750 F CA -0.965 57.205 58.000 0.283 0.000 0.997 750 F CB 1.892 41.011 39.000 0.197 0.000 1.130 750 F HN 0.165 nan 8.300 nan 0.000 0.454 751 V N 4.296 124.518 119.914 0.512 0.000 2.604 751 V HA 0.575 4.695 4.120 0.000 0.000 0.305 751 V C -0.802 175.575 176.094 0.472 0.000 1.043 751 V CA -0.799 61.825 62.300 0.539 0.000 0.888 751 V CB 2.033 34.226 31.823 0.618 0.000 0.995 751 V HN 0.900 nan 8.190 nan 0.000 0.429 752 N N 4.454 123.385 118.700 0.385 0.000 2.710 752 N HA 0.574 5.314 4.740 0.000 0.000 0.257 752 N C -1.150 174.322 175.510 -0.064 0.000 1.327 752 N CA -0.702 52.432 53.050 0.140 0.000 0.861 752 N CB 2.813 41.369 38.487 0.116 0.000 1.532 752 N HN 0.629 nan 8.380 nan 0.000 0.499 753 I N -2.919 117.486 120.570 -0.275 0.000 3.436 753 I HA 0.659 4.830 4.170 0.000 0.000 0.296 753 I C -0.445 175.489 176.117 -0.305 0.000 1.143 753 I CA -0.770 60.311 61.300 -0.365 0.000 1.009 753 I CB 1.899 39.672 38.000 -0.379 0.000 1.301 753 I HN 0.647 nan 8.210 nan 0.000 0.503 754 D N -0.403 119.778 120.400 -0.365 0.000 2.656 754 D HA 0.018 4.658 4.640 0.000 0.000 0.384 754 D C 0.909 177.158 176.300 -0.086 0.000 1.347 754 D CA 0.116 53.968 54.000 -0.246 0.000 0.970 754 D CB -0.477 40.160 40.800 -0.272 0.000 1.549 754 D HN 0.797 nan 8.370 nan 0.000 0.401 755 G N 0.349 109.142 108.800 -0.012 0.000 3.314 755 G HA2 0.561 4.521 3.960 0.000 0.000 0.238 755 G HA3 0.561 4.521 3.960 0.000 0.000 0.238 755 G C 0.573 175.526 174.900 0.089 0.000 1.184 755 G CA 0.589 45.847 45.100 0.263 0.000 0.806 755 G HN 0.663 nan 8.290 nan 0.000 0.536 756 A N -0.166 122.684 122.820 0.050 0.000 3.929 756 A HA 0.598 4.918 4.320 0.000 0.000 0.264 756 A C -1.661 175.953 177.584 0.049 0.000 0.988 756 A CA -0.779 51.289 52.037 0.051 0.000 0.553 756 A CB 0.211 19.251 19.000 0.068 0.000 1.716 756 A HN 0.175 nan 8.150 nan 0.000 0.835 757 N N -0.959 117.784 118.700 0.073 0.000 2.312 757 N HA 0.733 5.473 4.740 0.000 0.000 0.296 757 N C -0.736 174.858 175.510 0.140 0.000 1.193 757 N CA 0.292 53.402 53.050 0.099 0.000 0.773 757 N CB 2.076 40.620 38.487 0.094 0.000 1.435 757 N HN 1.189 nan 8.380 nan 0.000 0.484 758 A N -0.097 122.855 122.820 0.220 0.000 2.318 758 A HA 0.544 4.864 4.320 0.000 0.000 0.317 758 A C 0.532 178.287 177.584 0.285 0.000 1.159 758 A CA -0.500 51.691 52.037 0.258 0.000 0.799 758 A CB 0.441 19.660 19.000 0.364 0.000 1.194 758 A HN 0.647 nan 8.150 nan 0.000 0.479 759 T N 0.901 115.554 114.554 0.165 0.000 2.706 759 T HA 0.089 4.439 4.350 0.000 0.000 0.255 759 T C 1.131 175.929 174.700 0.164 0.000 1.048 759 T CA 1.789 63.983 62.100 0.158 0.000 1.153 759 T CB -0.067 68.859 68.868 0.096 0.000 0.865 759 T HN 0.707 nan 8.240 nan 0.000 0.414 760 S N -0.899 114.791 115.700 -0.018 0.000 2.811 760 S HA 0.753 5.223 4.470 0.000 0.000 0.311 760 S C -1.990 172.311 174.600 -0.498 0.000 1.152 760 S CA -0.070 58.037 58.200 -0.156 0.000 0.864 760 S CB 1.639 64.804 63.200 -0.058 0.000 1.226 760 S HN 0.781 nan 8.310 nan 0.000 0.541 761 A N 0.876 123.365 122.820 -0.553 0.000 2.436 761 A HA 0.523 4.843 4.320 0.000 0.000 0.295 761 A C -2.347 174.916 177.584 -0.536 0.000 0.971 761 A CA -0.509 51.111 52.037 -0.694 0.000 0.803 761 A CB -0.128 18.077 19.000 -1.325 0.000 1.045 761 A HN 0.734 nan 8.150 nan 0.000 0.363 762 L N 1.685 122.678 121.223 -0.385 0.000 2.388 762 L HA 0.827 5.167 4.340 0.000 0.000 0.264 762 L C 0.898 177.636 176.870 -0.220 0.000 0.998 762 L CA 0.357 55.041 54.840 -0.260 0.000 0.817 762 L CB 2.115 44.084 42.059 -0.151 0.000 1.338 762 L HN 1.242 nan 8.230 nan 0.000 0.414 763 S N 2.162 117.764 115.700 -0.163 0.000 2.655 763 S HA 0.336 4.806 4.470 0.000 0.000 0.265 763 S C 0.836 175.491 174.600 0.093 0.000 1.240 763 S CA -0.156 58.050 58.200 0.010 0.000 0.986 763 S CB 0.970 64.197 63.200 0.044 0.000 0.985 763 S HN 0.664 nan 8.310 nan 0.000 0.562 764 K N 0.971 121.496 120.400 0.208 0.000 2.020 764 K HA 0.129 4.449 4.320 0.000 0.000 0.206 764 K C -0.892 175.771 176.600 0.104 0.000 1.038 764 K CA 0.822 57.168 56.287 0.099 0.000 0.947 764 K CB -1.468 31.058 32.500 0.043 0.000 0.744 764 K HN 0.664 nan 8.250 nan 0.000 0.442 765 P HA 0.027 nan 4.420 nan 0.000 0.194 765 P C 1.231 178.614 177.300 0.138 0.000 1.105 765 P CA 0.672 63.842 63.100 0.118 0.000 0.797 765 P CB -0.172 31.572 31.700 0.073 0.000 0.687 766 Q N -0.404 119.510 119.800 0.191 0.000 1.775 766 Q HA 0.383 4.723 4.340 0.000 0.000 0.303 766 Q C 0.642 176.650 176.000 0.013 0.000 0.954 766 Q CA 1.044 56.892 55.803 0.075 0.000 0.883 766 Q CB -0.711 28.036 28.738 0.015 0.000 0.916 766 Q HN 0.589 nan 8.270 nan 0.000 0.427 767 G N -0.285 108.429 108.800 -0.144 0.000 2.406 767 G HA2 0.169 4.129 3.960 0.000 0.000 0.680 767 G HA3 0.169 4.129 3.960 0.000 0.000 0.680 767 G C -0.942 173.752 174.900 -0.344 0.000 1.338 767 G CA -0.277 44.608 45.100 -0.360 0.000 0.941 767 G HN 0.426 nan 8.290 nan 0.000 0.633 768 S N -0.570 114.918 115.700 -0.354 0.000 2.532 768 S HA 0.377 4.848 4.470 0.000 0.000 0.184 768 S C -0.950 173.583 174.600 -0.112 0.000 0.639 768 S CA -0.260 57.815 58.200 -0.208 0.000 0.834 768 S CB -0.598 62.470 63.200 -0.221 0.000 1.421 768 S HN 1.980 nan 8.310 nan 0.000 0.444 769 F N 4.773 124.601 119.950 -0.203 0.000 2.399 769 F HA 0.648 5.175 4.527 0.001 0.000 0.342 769 F C 0.762 176.535 175.800 -0.046 0.000 1.106 769 F CA -0.453 57.470 58.000 -0.129 0.000 1.196 769 F CB 1.549 40.465 39.000 -0.139 0.000 1.163 769 F HN 0.477 nan 8.300 nan 0.000 0.547 770 S N 5.484 120.928 115.700 -0.427 0.000 2.312 770 S HA 0.244 4.714 4.470 0.000 0.000 0.211 770 S C 0.527 174.722 174.600 -0.676 0.000 1.315 770 S CA -0.220 57.712 58.200 -0.446 0.000 1.267 770 S CB -0.246 62.877 63.200 -0.128 0.000 1.072 770 S HN 0.862 nan 8.310 nan 0.000 0.490 771 K N 2.031 121.689 120.400 -1.237 0.000 2.632 771 K HA -0.498 3.823 4.320 0.000 0.000 0.186 771 K C 1.490 177.904 176.600 -0.309 0.000 0.727 771 K CA 2.505 58.331 56.287 -0.768 0.000 0.898 771 K CB -2.061 30.233 32.500 -0.343 0.000 0.632 771 K HN 0.608 nan 8.250 nan 0.000 0.840 772 E N 2.082 122.187 120.200 -0.159 0.000 2.002 772 E HA -0.152 4.198 4.350 0.000 0.000 0.213 772 E C 0.084 176.678 176.600 -0.010 0.000 1.024 772 E CA 1.014 57.384 56.400 -0.050 0.000 0.876 772 E CB -0.325 29.349 29.700 -0.043 0.000 0.799 772 E HN 0.275 nan 8.360 nan 0.000 0.497 773 K N 2.814 123.203 120.400 -0.018 0.000 2.319 773 K HA -0.019 4.302 4.320 0.000 0.000 0.277 773 K C -0.254 176.404 176.600 0.096 0.000 1.111 773 K CA 0.279 56.582 56.287 0.027 0.000 1.093 773 K CB 0.204 32.720 32.500 0.026 0.000 0.910 773 K HN 0.286 nan 8.250 nan 0.000 0.452 774 K N 4.047 124.528 120.400 0.135 0.000 2.046 774 K HA -0.062 4.259 4.320 0.000 0.000 0.248 774 K C 0.378 177.147 176.600 0.281 0.000 1.123 774 K CA 0.325 56.775 56.287 0.271 0.000 1.145 774 K CB -0.142 32.384 32.500 0.043 0.000 1.028 774 K HN 0.445 nan 8.250 nan 0.000 0.354 775 R N 2.896 123.686 120.500 0.483 0.000 2.626 775 R HA 0.343 4.684 4.340 0.000 0.000 0.274 775 R C -1.377 175.190 176.300 0.445 0.000 1.031 775 R CA -0.727 55.642 56.100 0.448 0.000 0.898 775 R CB 1.341 31.812 30.300 0.285 0.000 1.222 775 R HN 0.284 nan 8.270 nan 0.000 0.455 776 I N 3.105 123.864 120.570 0.315 0.000 2.378 776 I HA 0.309 4.479 4.170 0.000 0.000 0.291 776 I C -0.290 175.661 176.117 -0.275 0.000 0.992 776 I CA -0.479 60.743 61.300 -0.130 0.000 1.154 776 I CB 1.859 39.565 38.000 -0.491 0.000 1.315 776 I HN 0.586 nan 8.210 nan 0.000 0.448 777 T N 6.061 120.392 114.554 -0.373 0.000 2.833 777 T HA 0.347 4.698 4.350 0.000 0.000 0.297 777 T C -0.551 173.892 174.700 -0.429 0.000 1.015 777 T CA -0.413 61.463 62.100 -0.372 0.000 0.963 777 T CB 0.725 69.420 68.868 -0.288 0.000 0.955 777 T HN 0.304 nan 8.240 nan 0.000 0.449 778 W N 3.138 124.266 121.300 -0.286 0.000 2.351 778 W HA 0.505 5.165 4.660 0.000 0.000 0.311 778 W C 0.604 176.860 176.519 -0.439 0.000 1.168 778 W CA -0.825 56.290 57.345 -0.383 0.000 1.200 778 W CB 1.025 30.255 29.460 -0.383 0.000 1.221 778 W HN 0.323 nan 8.180 nan 0.000 0.519 779 R N 3.368 123.709 120.500 -0.265 0.000 2.467 779 R HA 0.291 4.631 4.340 0.000 0.000 0.299 779 R C -1.152 175.015 176.300 -0.223 0.000 1.120 779 R CA -0.547 55.447 56.100 -0.176 0.000 0.940 779 R CB 0.491 30.723 30.300 -0.113 0.000 1.161 779 R HN 0.219 nan 8.270 nan 0.000 0.506 780 F N 3.380 123.356 119.950 0.043 0.000 2.443 780 F HA 0.162 4.690 4.527 0.001 0.000 0.353 780 F C 1.694 177.506 175.800 0.021 0.000 1.101 780 F CA -0.064 57.951 58.000 0.025 0.000 1.226 780 F CB 1.247 40.247 39.000 0.000 0.000 1.140 780 F HN 0.450 nan 8.300 nan 0.000 0.557 781 K N 0.203 120.708 120.400 0.175 0.000 2.352 781 K HA 0.237 4.558 4.320 0.000 0.000 0.194 781 K C -0.142 176.518 176.600 0.101 0.000 1.038 781 K CA 0.317 56.667 56.287 0.107 0.000 1.023 781 K CB 0.390 32.929 32.500 0.064 0.000 0.840 781 K HN 0.561 nan 8.250 nan 0.000 0.519 782 E N 2.540 122.813 120.200 0.121 0.000 2.207 782 E HA 0.294 4.644 4.350 0.000 0.000 0.270 782 E C -2.518 174.103 176.600 0.035 0.000 0.927 782 E CA -2.920 53.521 56.400 0.068 0.000 0.799 782 E CB 1.507 31.239 29.700 0.053 0.000 1.172 782 E HN 0.074 nan 8.360 nan 0.000 0.404 783 P HA -0.023 nan 4.420 nan 0.000 0.266 783 P C -0.561 176.683 177.300 -0.093 0.000 1.195 783 P CA 0.050 63.128 63.100 -0.036 0.000 0.768 783 P CB 0.554 32.240 31.700 -0.023 0.000 0.838 784 V N 4.389 124.205 119.914 -0.164 0.000 2.350 784 V HA 0.107 4.227 4.120 0.000 0.000 0.276 784 V C 0.475 176.453 176.094 -0.195 0.000 1.028 784 V CA -0.571 61.586 62.300 -0.239 0.000 0.860 784 V CB 1.673 33.255 31.823 -0.401 0.000 0.990 784 V HN 0.267 nan 8.190 nan 0.000 0.453 785 V N 7.438 127.260 119.914 -0.153 0.000 2.288 785 V HA 0.355 4.475 4.120 0.000 0.000 0.266 785 V C 0.104 176.122 176.094 -0.127 0.000 1.048 785 V CA -0.257 61.970 62.300 -0.121 0.000 0.842 785 V CB 0.767 32.540 31.823 -0.083 0.000 1.064 785 V HN 0.606 nan 8.190 nan 0.000 0.472 786 L N 5.083 126.222 121.223 -0.140 0.000 2.334 786 L HA 0.650 4.991 4.340 0.000 0.000 0.277 786 L C 0.679 177.497 176.870 -0.087 0.000 1.075 786 L CA -0.076 54.686 54.840 -0.130 0.000 0.804 786 L CB 1.745 43.708 42.059 -0.160 0.000 1.174 786 L HN 0.711 nan 8.230 nan 0.000 0.438 787 T N -1.551 112.959 114.554 -0.073 0.000 2.924 787 T HA 0.355 4.705 4.350 0.000 0.000 0.291 787 T C 0.681 175.357 174.700 -0.039 0.000 1.045 787 T CA -0.908 61.162 62.100 -0.050 0.000 1.015 787 T CB 2.169 71.010 68.868 -0.045 0.000 1.103 787 T HN 0.566 nan 8.240 nan 0.000 0.496 788 R N 1.323 121.807 120.500 -0.025 0.000 2.134 788 R HA -0.124 4.217 4.340 0.000 0.000 0.248 788 R C 1.193 177.482 176.300 -0.018 0.000 1.143 788 R CA 2.206 58.297 56.100 -0.015 0.000 0.957 788 R CB -0.622 29.672 30.300 -0.009 0.000 0.867 788 R HN 0.728 nan 8.270 nan 0.000 0.441 789 N N -0.087 118.600 118.700 -0.022 0.000 2.234 789 N HA 0.137 4.877 4.740 0.000 0.000 0.227 789 N C -0.179 175.311 175.510 -0.032 0.000 1.151 789 N CA 0.527 53.563 53.050 -0.023 0.000 0.865 789 N CB 1.064 39.540 38.487 -0.018 0.000 1.066 789 N HN 0.323 nan 8.380 nan 0.000 0.515 790 G N 0.658 109.434 108.800 -0.041 0.000 2.716 790 G HA2 -0.047 3.913 3.960 0.000 0.000 0.251 790 G HA3 -0.047 3.913 3.960 0.000 0.000 0.251 790 G C 0.769 175.635 174.900 -0.058 0.000 1.224 790 G CA -0.035 45.033 45.100 -0.052 0.000 0.891 790 G HN 0.065 nan 8.290 nan 0.000 0.561 791 E N -0.669 119.491 120.200 -0.066 0.000 2.442 791 E HA 0.299 4.649 4.350 0.000 0.000 0.195 791 E C 1.479 178.025 176.600 -0.089 0.000 1.030 791 E CA 1.115 57.472 56.400 -0.071 0.000 0.869 791 E CB -0.116 29.542 29.700 -0.069 0.000 0.857 791 E HN 1.102 nan 8.360 nan 0.000 0.505 792 G N 0.420 109.158 108.800 -0.102 0.000 2.846 792 G HA2 -0.235 3.725 3.960 0.000 0.000 0.660 792 G HA3 -0.235 3.725 3.960 0.000 0.000 0.660 792 G C -0.794 174.016 174.900 -0.150 0.000 1.464 792 G CA -0.646 44.376 45.100 -0.130 0.000 0.891 792 G HN 0.017 nan 8.290 nan 0.000 0.552 793 Q N 0.073 119.758 119.800 -0.193 0.000 2.256 793 Q HA 0.432 4.772 4.340 0.000 0.000 0.254 793 Q C 0.830 176.711 176.000 -0.199 0.000 0.916 793 Q CA -0.306 55.370 55.803 -0.212 0.000 0.932 793 Q CB 1.581 30.131 28.738 -0.314 0.000 1.207 793 Q HN 0.742 nan 8.270 nan 0.000 0.426 794 R N 3.414 123.808 120.500 -0.178 0.000 2.393 794 R HA 0.624 4.964 4.340 0.000 0.000 0.310 794 R C -1.133 175.022 176.300 -0.243 0.000 0.968 794 R CA -0.395 55.592 56.100 -0.189 0.000 0.867 794 R CB 0.681 30.894 30.300 -0.144 0.000 1.124 794 R HN 0.539 nan 8.270 nan 0.000 0.450 795 L N 5.208 126.234 121.223 -0.329 0.000 2.386 795 L HA 0.571 4.911 4.340 0.000 0.000 0.271 795 L C -0.724 175.982 176.870 -0.275 0.000 0.993 795 L CA -1.242 53.303 54.840 -0.491 0.000 0.819 795 L CB 2.079 43.438 42.059 -1.167 0.000 1.294 795 L HN 0.539 nan 8.230 nan 0.000 0.414 796 I N 2.094 122.612 120.570 -0.086 0.000 2.608 796 I HA 0.784 4.954 4.170 0.000 0.000 0.295 796 I C -0.187 176.017 176.117 0.145 0.000 1.049 796 I CA -0.592 60.701 61.300 -0.012 0.000 1.063 796 I CB 1.919 39.892 38.000 -0.044 0.000 1.248 796 I HN 0.709 nan 8.210 nan 0.000 0.424 797 A N 5.277 128.125 122.820 0.047 0.000 2.488 797 A HA 0.809 5.129 4.320 0.000 0.000 0.295 797 A C -1.006 176.497 177.584 -0.135 0.000 1.045 797 A CA -0.670 51.352 52.037 -0.025 0.000 0.703 797 A CB 1.860 20.887 19.000 0.046 0.000 1.271 797 A HN 0.624 nan 8.150 nan 0.000 0.400 798 R N 1.507 121.872 120.500 -0.225 0.000 2.393 798 R HA 0.723 5.063 4.340 0.000 0.000 0.315 798 R C -2.023 174.097 176.300 -0.299 0.000 0.952 798 R CA -0.616 55.380 56.100 -0.172 0.000 0.842 798 R CB 0.349 30.567 30.300 -0.137 0.000 1.163 798 R HN 0.500 nan 8.270 nan 0.000 0.450 799 F N 4.655 124.542 119.950 -0.106 0.000 2.421 799 F HA 0.441 4.968 4.527 0.000 0.000 0.337 799 F C 0.364 176.094 175.800 -0.117 0.000 1.105 799 F CA -0.805 57.113 58.000 -0.137 0.000 1.049 799 F CB 1.298 40.281 39.000 -0.028 0.000 1.139 799 F HN 0.266 nan 8.300 nan 0.000 0.479 800 I N 3.600 124.179 120.570 0.016 0.000 2.256 800 I HA 0.126 4.296 4.170 0.000 0.000 0.294 800 I C 0.352 176.527 176.117 0.096 0.000 1.127 800 I CA -0.143 61.172 61.300 0.026 0.000 1.247 800 I CB -0.346 37.644 38.000 -0.016 0.000 1.460 800 I HN 0.529 nan 8.210 nan 0.000 0.511 801 T N 0.990 115.617 114.554 0.121 0.000 2.943 801 T HA 0.456 4.806 4.350 0.000 0.000 0.284 801 T C 0.205 174.982 174.700 0.129 0.000 1.015 801 T CA -0.795 61.384 62.100 0.132 0.000 1.042 801 T CB 1.952 70.903 68.868 0.139 0.000 1.055 801 T HN 0.514 nan 8.240 nan 0.000 0.500 802 D N -1.368 119.100 120.400 0.114 0.000 2.755 802 D HA 0.515 5.155 4.640 0.000 0.000 0.257 802 D C 0.349 176.704 176.300 0.092 0.000 1.291 802 D CA -0.655 53.407 54.000 0.102 0.000 0.836 802 D CB -0.126 40.724 40.800 0.084 0.000 1.059 802 D HN 1.043 nan 8.370 nan 0.000 0.486 803 G N -0.040 108.823 108.800 0.105 0.000 2.378 803 G HA2 0.189 4.149 3.960 0.000 0.000 0.302 803 G HA3 0.189 4.149 3.960 0.000 0.000 0.302 803 G C -1.297 173.665 174.900 0.102 0.000 1.669 803 G CA -1.254 43.899 45.100 0.089 0.000 0.920 803 G HN 0.314 nan 8.290 nan 0.000 0.697 804 L N 1.985 123.265 121.223 0.094 0.000 2.791 804 L HA 0.424 4.765 4.340 0.000 0.000 0.276 804 L C 1.095 178.001 176.870 0.061 0.000 1.136 804 L CA 0.184 55.086 54.840 0.102 0.000 1.008 804 L CB -0.257 41.840 42.059 0.065 0.000 1.348 804 L HN 0.884 nan 8.230 nan 0.000 0.476 805 A N 5.551 128.440 122.820 0.116 0.000 2.259 805 A HA 0.567 4.888 4.320 0.000 0.000 0.278 805 A C -0.426 176.981 177.584 -0.295 0.000 1.107 805 A CA -0.346 51.720 52.037 0.049 0.000 0.828 805 A CB 0.468 19.524 19.000 0.093 0.000 1.111 805 A HN 0.889 nan 8.150 nan 0.000 0.498 806 H N -0.916 117.774 119.070 -0.633 0.000 2.946 806 H HA 0.518 5.075 4.556 0.001 0.000 0.365 806 H C -0.761 174.085 175.328 -0.803 0.000 1.197 806 H CA -0.913 54.461 56.048 -1.123 0.000 1.131 806 H CB 0.459 29.832 29.762 -0.649 0.000 1.849 806 H HN 0.718 nan 8.280 nan 0.000 0.555 807 E N 1.074 120.774 120.200 -0.833 0.000 2.442 807 E HA 0.065 4.415 4.350 0.000 0.000 0.262 807 E C 0.238 176.539 176.600 -0.499 0.000 1.004 807 E CA 0.002 56.021 56.400 -0.634 0.000 0.928 807 E CB 0.706 30.150 29.700 -0.427 0.000 0.937 807 E HN 0.608 nan 8.360 nan 0.000 0.446 808 S N 2.894 118.374 115.700 -0.367 0.000 2.587 808 S HA 0.087 4.557 4.470 0.000 0.000 0.260 808 S C 1.108 175.640 174.600 -0.113 0.000 1.353 808 S CA 0.265 58.324 58.200 -0.235 0.000 0.995 808 S CB 1.191 64.330 63.200 -0.102 0.000 0.912 808 S HN 0.611 nan 8.310 nan 0.000 0.568 809 A N 2.430 125.209 122.820 -0.068 0.000 1.898 809 A HA -0.033 4.287 4.320 0.000 0.000 0.216 809 A C 2.015 179.631 177.584 0.053 0.000 1.181 809 A CA 1.568 53.599 52.037 -0.010 0.000 0.620 809 A CB -0.579 18.411 19.000 -0.017 0.000 0.819 809 A HN 0.944 nan 8.150 nan 0.000 0.442 810 K N -1.308 119.124 120.400 0.054 0.000 2.361 810 K HA 0.393 4.713 4.320 0.000 0.000 0.194 810 K C 1.267 178.053 176.600 0.309 0.000 1.032 810 K CA 0.486 56.855 56.287 0.137 0.000 1.048 810 K CB -0.207 32.245 32.500 -0.080 0.000 0.842 810 K HN 0.586 nan 8.250 nan 0.000 0.526 811 G N 1.848 110.769 108.800 0.202 0.000 2.583 811 G HA2 -0.334 3.626 3.960 0.000 0.000 0.292 811 G HA3 -0.334 3.626 3.960 0.000 0.000 0.292 811 G C -0.147 174.964 174.900 0.352 0.000 1.203 811 G CA 0.114 45.376 45.100 0.271 0.000 0.987 811 G HN 0.103 nan 8.290 nan 0.000 0.554 812 V N 2.265 122.423 119.914 0.406 0.000 2.508 812 V HA 0.434 4.555 4.120 0.000 0.000 0.281 812 V C 0.767 177.116 176.094 0.424 0.000 1.041 812 V CA -0.135 62.417 62.300 0.419 0.000 1.016 812 V CB 1.140 33.185 31.823 0.370 0.000 0.984 812 V HN 0.528 nan 8.190 nan 0.000 0.478 813 I N 4.932 125.772 120.570 0.451 0.000 2.354 813 I HA 0.447 4.617 4.170 0.000 0.000 0.292 813 I C 0.314 176.748 176.117 0.528 0.000 0.989 813 I CA -0.088 61.479 61.300 0.446 0.000 1.188 813 I CB 1.853 40.042 38.000 0.315 0.000 1.342 813 I HN 0.736 nan 8.210 nan 0.000 0.457 814 T N 3.270 118.106 114.554 0.470 0.000 2.812 814 T HA 0.587 4.937 4.350 0.000 0.000 0.282 814 T C -0.460 174.433 174.700 0.321 0.000 0.990 814 T CA -0.953 61.413 62.100 0.443 0.000 0.960 814 T CB 1.934 71.076 68.868 0.455 0.000 0.948 814 T HN 0.461 nan 8.240 nan 0.000 0.438 815 K N 2.643 123.244 120.400 0.334 0.000 2.292 815 K HA 0.762 5.082 4.320 0.000 0.000 0.257 815 K C -1.179 175.555 176.600 0.223 0.000 0.940 815 K CA -0.790 55.596 56.287 0.166 0.000 0.811 815 K CB 1.500 34.157 32.500 0.262 0.000 1.120 815 K HN 0.742 nan 8.250 nan 0.000 0.428 816 F N -2.250 117.725 119.950 0.041 0.000 2.770 816 F HA 0.405 4.932 4.527 0.000 0.000 0.313 816 F C -1.228 174.570 175.800 -0.004 0.000 1.154 816 F CA -0.977 57.030 58.000 0.011 0.000 0.923 816 F CB 1.050 40.025 39.000 -0.041 0.000 1.301 816 F HN 0.206 nan 8.300 nan 0.000 0.449 817 T N 2.317 117.092 114.554 0.369 0.000 2.918 817 T HA 0.715 5.066 4.350 0.000 0.000 0.286 817 T C -0.594 174.300 174.700 0.324 0.000 1.026 817 T CA -0.549 61.698 62.100 0.245 0.000 1.031 817 T CB 1.473 70.433 68.868 0.154 0.000 1.046 817 T HN 0.570 nan 8.240 nan 0.000 0.479 818 I N 2.326 123.050 120.570 0.257 0.000 2.355 818 I HA 0.248 4.418 4.170 0.000 0.000 0.288 818 I C 0.444 176.726 176.117 0.274 0.000 0.999 818 I CA -0.664 60.781 61.300 0.241 0.000 1.163 818 I CB 1.554 39.702 38.000 0.246 0.000 1.316 818 I HN 0.552 nan 8.210 nan 0.000 0.454 819 S N 4.877 120.683 115.700 0.176 0.000 2.558 819 S HA -0.036 4.434 4.470 0.000 0.000 0.291 819 S C 0.143 174.801 174.600 0.098 0.000 1.306 819 S CA -0.143 58.135 58.200 0.129 0.000 1.056 819 S CB 0.407 63.640 63.200 0.055 0.000 0.836 819 S HN 0.628 nan 8.310 nan 0.000 0.504 820 E N 1.700 121.892 120.200 -0.012 0.000 2.289 820 E HA 0.251 4.602 4.350 0.000 0.000 0.278 820 E C 0.488 176.997 176.600 -0.152 0.000 1.032 820 E CA -0.606 55.624 56.400 -0.283 0.000 0.854 820 E CB 0.676 30.235 29.700 -0.234 0.000 1.046 820 E HN 0.700 nan 8.360 nan 0.000 0.409 821 T N 0.782 115.234 114.554 -0.170 0.000 2.880 821 T HA 0.129 4.480 4.350 0.000 0.000 0.279 821 T C 0.703 175.359 174.700 -0.072 0.000 0.990 821 T CA -0.298 61.751 62.100 -0.084 0.000 0.938 821 T CB 0.922 69.754 68.868 -0.059 0.000 1.206 821 T HN 0.567 nan 8.240 nan 0.000 0.573 822 D N -0.629 119.746 120.400 -0.042 0.000 2.358 822 D HA 0.038 4.678 4.640 0.000 0.000 0.224 822 D C 0.074 176.359 176.300 -0.025 0.000 1.123 822 D CA -0.385 53.597 54.000 -0.029 0.000 0.833 822 D CB -0.540 40.250 40.800 -0.017 0.000 0.946 822 D HN 0.477 nan 8.370 nan 0.000 0.505 823 N N 0.876 119.556 118.700 -0.032 0.000 2.419 823 N HA 0.075 4.815 4.740 0.000 0.000 0.277 823 N C 1.038 176.535 175.510 -0.021 0.000 1.006 823 N CA -0.371 52.666 53.050 -0.021 0.000 0.923 823 N CB 2.300 40.776 38.487 -0.017 0.000 1.140 823 N HN -0.226 nan 8.380 nan 0.000 0.488 824 V N 3.690 123.597 119.914 -0.011 0.000 2.358 824 V HA -0.170 3.950 4.120 0.000 0.000 0.246 824 V C 2.283 178.375 176.094 -0.003 0.000 1.047 824 V CA 2.223 64.520 62.300 -0.006 0.000 1.035 824 V CB -0.755 31.067 31.823 -0.002 0.000 0.658 824 V HN 0.811 nan 8.190 nan 0.000 0.452 825 A N -0.526 122.292 122.820 -0.004 0.000 1.929 825 A HA 0.043 4.363 4.320 0.000 0.000 0.216 825 A C 1.304 178.894 177.584 0.011 0.000 1.176 825 A CA 1.092 53.129 52.037 -0.001 0.000 0.628 825 A CB -0.114 18.883 19.000 -0.004 0.000 0.816 825 A HN 0.394 nan 8.150 nan 0.000 0.444 826 L N -0.484 120.746 121.223 0.011 0.000 2.784 826 L HA 0.267 4.607 4.340 0.000 0.000 0.241 826 L C -2.179 174.698 176.870 0.011 0.000 1.352 826 L CA -1.337 53.519 54.840 0.028 0.000 0.911 826 L CB -0.052 42.023 42.059 0.027 0.000 1.227 826 L HN 0.069 nan 8.230 nan 0.000 0.501 827 P HA -0.181 nan 4.420 nan 0.000 0.218 827 P C 0.533 177.637 177.300 -0.326 0.000 1.152 827 P CA 1.713 64.733 63.100 -0.133 0.000 0.857 827 P CB 0.132 31.802 31.700 -0.050 0.000 0.787 828 H N -2.782 116.318 119.070 0.049 0.000 2.591 828 H HA 0.301 4.857 4.556 0.000 0.000 0.241 828 H C 0.139 175.498 175.328 0.051 0.000 1.292 828 H CA -0.249 55.833 56.048 0.056 0.000 1.022 828 H CB 0.059 29.867 29.762 0.077 0.000 1.875 828 H HN -0.060 nan 8.280 nan 0.000 0.570 829 S N 0.229 115.983 115.700 0.091 0.000 3.587 829 S HA -0.223 4.248 4.470 0.000 0.000 0.337 829 S C 1.614 176.263 174.600 0.081 0.000 1.119 829 S CA 0.927 59.167 58.200 0.067 0.000 0.976 829 S CB -1.520 61.713 63.200 0.055 0.000 0.922 829 S HN 1.048 nan 8.310 nan 0.000 0.503 830 G N -0.546 108.311 108.800 0.095 0.000 2.162 830 G HA2 -0.150 3.810 3.960 0.000 0.000 0.260 830 G HA3 -0.150 3.810 3.960 0.000 0.000 0.260 830 G C 0.804 175.770 174.900 0.110 0.000 0.976 830 G CA 0.939 46.092 45.100 0.089 0.000 0.655 830 G HN 1.679 nan 8.290 nan 0.000 0.533 831 A N -0.374 122.532 122.820 0.143 0.000 1.935 831 A HA 0.603 4.923 4.320 0.000 0.000 0.214 831 A C 2.036 179.701 177.584 0.134 0.000 1.178 831 A CA 2.012 54.140 52.037 0.150 0.000 0.640 831 A CB -0.349 18.755 19.000 0.172 0.000 0.825 831 A HN 1.638 nan 8.150 nan 0.000 0.447 832 G N -0.972 107.905 108.800 0.129 0.000 2.714 832 G HA2 0.318 4.278 3.960 0.000 0.000 0.197 832 G HA3 0.318 4.278 3.960 0.000 0.000 0.197 832 G C 1.273 176.244 174.900 0.117 0.000 1.449 832 G CA 0.740 45.897 45.100 0.095 0.000 1.065 832 G HN 0.646 nan 8.290 nan 0.000 0.575 833 S N -1.808 113.971 115.700 0.132 0.000 2.470 833 S HA 0.261 4.732 4.470 0.000 0.000 0.225 833 S C 1.899 176.534 174.600 0.059 0.000 1.006 833 S CA 1.152 59.418 58.200 0.111 0.000 0.934 833 S CB -0.079 63.214 63.200 0.154 0.000 0.778 833 S HN 2.255 nan 8.310 nan 0.000 0.517 834 G N 2.221 111.078 108.800 0.096 0.000 2.179 834 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 834 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 834 G C 0.090 175.004 174.900 0.023 0.000 1.010 834 G CA 0.368 45.511 45.100 0.072 0.000 0.736 834 G HN 1.107 nan 8.290 nan 0.000 0.513 835 I N -1.238 119.341 120.570 0.015 0.000 2.529 835 I HA 0.696 4.866 4.170 0.000 0.000 0.284 835 I C 0.109 176.235 176.117 0.016 0.000 1.082 835 I CA -0.197 61.082 61.300 -0.036 0.000 1.406 835 I CB 1.208 39.164 38.000 -0.073 0.000 1.405 835 I HN -0.008 nan 8.210 nan 0.000 0.548 836 T N 6.979 121.533 114.554 -0.001 0.000 2.893 836 T HA 0.608 4.958 4.350 0.000 0.000 0.291 836 T C -0.342 174.377 174.700 0.032 0.000 1.028 836 T CA -0.619 61.495 62.100 0.024 0.000 0.995 836 T CB 1.886 70.762 68.868 0.012 0.000 1.051 836 T HN 0.465 nan 8.240 nan 0.000 0.470 837 L N 3.013 124.272 121.223 0.060 0.000 2.322 837 L HA 0.754 5.095 4.340 0.000 0.000 0.281 837 L C 0.212 177.156 176.870 0.122 0.000 1.014 837 L CA -0.887 54.007 54.840 0.090 0.000 0.815 837 L CB 1.732 43.850 42.059 0.100 0.000 1.247 837 L HN 0.788 nan 8.230 nan 0.000 0.421 838 T N -1.036 113.622 114.554 0.173 0.000 2.912 838 T HA 0.675 5.025 4.350 0.000 0.000 0.299 838 T C -0.464 174.529 174.700 0.488 0.000 1.052 838 T CA -0.842 61.423 62.100 0.275 0.000 0.996 838 T CB 1.714 70.715 68.868 0.222 0.000 1.070 838 T HN 0.819 nan 8.240 nan 0.000 0.465 839 C N 1.494 121.072 119.300 0.464 0.000 2.889 839 C HA 0.891 5.351 4.460 0.000 0.000 0.307 839 C C -0.870 174.074 174.990 -0.077 0.000 1.251 839 C CA -0.803 58.406 59.018 0.319 0.000 1.593 839 C CB 1.211 29.068 27.740 0.194 0.000 2.104 839 C HN 1.249 nan 8.230 nan 0.000 0.476 840 Q N 1.048 120.507 119.800 -0.570 0.000 2.321 840 Q HA 0.510 4.851 4.340 0.000 0.000 0.270 840 Q C -0.946 174.839 176.000 -0.359 0.000 1.032 840 Q CA 0.009 55.335 55.803 -0.794 0.000 0.784 840 Q CB 1.549 29.252 28.738 -1.726 0.000 1.264 840 Q HN 0.861 nan 8.270 nan 0.000 0.448 841 E N 3.549 123.629 120.200 -0.199 0.000 2.242 841 E HA 0.429 4.779 4.350 0.000 0.000 0.275 841 E C -0.675 175.867 176.600 -0.096 0.000 1.002 841 E CA -0.668 55.677 56.400 -0.092 0.000 0.841 841 E CB 1.486 31.182 29.700 -0.007 0.000 1.109 841 E HN 0.507 nan 8.360 nan 0.000 0.394 842 L N 2.700 123.882 121.223 -0.068 0.000 2.322 842 L HA 0.480 4.821 4.340 0.000 0.000 0.281 842 L C -0.498 176.337 176.870 -0.058 0.000 1.014 842 L CA -0.616 54.191 54.840 -0.055 0.000 0.815 842 L CB 0.954 42.996 42.059 -0.028 0.000 1.247 842 L HN 0.737 nan 8.230 nan 0.000 0.421 843 D N 0.113 120.473 120.400 -0.066 0.000 2.992 843 D HA 0.135 4.775 4.640 0.000 0.000 0.349 843 D C 0.265 176.520 176.300 -0.076 0.000 1.393 843 D CA -0.597 53.365 54.000 -0.063 0.000 0.887 843 D CB 0.709 41.484 40.800 -0.041 0.000 1.447 843 D HN 0.265 nan 8.370 nan 0.000 0.524 844 E N 0.036 120.199 120.200 -0.061 0.000 2.097 844 E HA -0.162 4.188 4.350 0.000 0.000 0.196 844 E C 1.239 177.800 176.600 -0.064 0.000 1.000 844 E CA 2.016 58.378 56.400 -0.064 0.000 0.804 844 E CB -0.513 29.161 29.700 -0.044 0.000 0.740 844 E HN 0.473 nan 8.360 nan 0.000 0.454 845 N N 0.005 118.676 118.700 -0.048 0.000 2.171 845 N HA -0.026 4.714 4.740 0.000 0.000 0.184 845 N C -0.121 175.359 175.510 -0.051 0.000 1.021 845 N CA 0.717 53.743 53.050 -0.040 0.000 0.854 845 N CB 0.146 38.619 38.487 -0.024 0.000 0.994 845 N HN 0.035 nan 8.380 nan 0.000 0.426 846 N N 0.286 118.950 118.700 -0.060 0.000 2.762 846 N HA 0.178 4.918 4.740 0.000 0.000 0.252 846 N C -2.266 173.181 175.510 -0.105 0.000 1.269 846 N CA -1.010 52.002 53.050 -0.063 0.000 0.799 846 N CB 1.889 40.355 38.487 -0.034 0.000 1.173 846 N HN -0.012 nan 8.380 nan 0.000 0.516 847 P HA -0.096 nan 4.420 nan 0.000 0.216 847 P C 0.626 177.759 177.300 -0.278 0.000 1.154 847 P CA 1.408 64.300 63.100 -0.346 0.000 0.865 847 P CB 0.087 31.410 31.700 -0.629 0.000 0.789 848 F N -2.017 117.919 119.950 -0.023 0.000 2.727 848 F HA 0.407 4.934 4.527 0.000 0.000 0.302 848 F C 1.064 176.836 175.800 -0.047 0.000 1.097 848 F CA -0.045 57.941 58.000 -0.023 0.000 1.330 848 F CB 0.299 39.294 39.000 -0.008 0.000 1.084 848 F HN -0.090 nan 8.300 nan 0.000 0.578 849 G N 0.476 109.316 108.800 0.066 0.000 3.014 849 G HA2 0.221 4.181 3.960 0.000 0.000 0.683 849 G HA3 0.221 4.181 3.960 0.000 0.000 0.683 849 G C -0.153 174.709 174.900 -0.065 0.000 1.271 849 G CA -0.892 44.182 45.100 -0.042 0.000 0.843 849 G HN 0.426 nan 8.290 nan 0.000 0.612 850 G N 0.154 108.884 108.800 -0.117 0.000 2.582 850 G HA2 0.607 4.567 3.960 0.000 0.000 0.232 850 G HA3 0.607 4.567 3.960 0.000 0.000 0.232 850 G C -0.141 174.688 174.900 -0.119 0.000 1.458 850 G CA -0.377 44.671 45.100 -0.085 0.000 1.062 850 G HN 0.685 nan 8.290 nan 0.000 0.566 851 E N -0.326 119.839 120.200 -0.058 0.000 2.313 851 E HA 0.114 4.464 4.350 0.000 0.000 0.276 851 E C -0.766 175.827 176.600 -0.012 0.000 1.031 851 E CA -0.269 56.133 56.400 0.004 0.000 0.857 851 E CB 1.080 30.811 29.700 0.052 0.000 1.040 851 E HN 0.340 nan 8.360 nan 0.000 0.408 852 W N 2.898 124.226 121.300 0.047 0.000 2.223 852 W HA 0.109 4.769 4.660 0.000 0.000 0.334 852 W C 0.185 176.733 176.519 0.047 0.000 1.334 852 W CA 0.153 57.528 57.345 0.050 0.000 1.246 852 W CB 0.251 29.737 29.460 0.044 0.000 1.184 852 W HN 0.278 nan 8.180 nan 0.000 0.563 853 L N 2.774 124.177 121.223 0.301 0.000 2.350 853 L HA 0.466 4.806 4.340 0.000 0.000 0.260 853 L C -0.360 176.632 176.870 0.203 0.000 1.015 853 L CA -1.440 53.517 54.840 0.195 0.000 0.821 853 L CB 1.365 43.494 42.059 0.118 0.000 1.370 853 L HN 0.168 nan 8.230 nan 0.000 0.416 854 D N 1.043 121.527 120.400 0.140 0.000 2.302 854 D HA 0.288 4.928 4.640 0.000 0.000 0.248 854 D C -0.465 175.900 176.300 0.109 0.000 1.094 854 D CA -0.161 53.911 54.000 0.119 0.000 0.897 854 D CB 2.600 43.449 40.800 0.082 0.000 1.200 854 D HN 0.053 nan 8.370 nan 0.000 0.429 855 V N 2.702 122.682 119.914 0.110 0.000 2.432 855 V HA 0.033 4.153 4.120 0.000 0.000 0.275 855 V C 0.613 176.752 176.094 0.075 0.000 1.043 855 V CA -0.831 61.528 62.300 0.099 0.000 0.925 855 V CB 1.095 32.987 31.823 0.116 0.000 0.985 855 V HN 0.443 nan 8.190 nan 0.000 0.466 856 N N 3.834 122.570 118.700 0.060 0.000 2.414 856 N HA 0.028 4.768 4.740 0.000 0.000 0.268 856 N C -0.366 175.176 175.510 0.053 0.000 1.286 856 N CA 0.608 53.688 53.050 0.050 0.000 0.896 856 N CB 0.359 38.870 38.487 0.040 0.000 1.093 856 N HN 0.778 nan 8.380 nan 0.000 0.480 857 T N 3.937 118.524 114.554 0.054 0.000 2.840 857 T HA 0.308 4.658 4.350 0.000 0.000 0.287 857 T C -0.590 174.146 174.700 0.060 0.000 0.991 857 T CA -0.802 61.335 62.100 0.062 0.000 0.964 857 T CB 0.859 69.771 68.868 0.073 0.000 0.954 857 T HN 0.350 nan 8.240 nan 0.000 0.438 858 K N 3.623 124.060 120.400 0.062 0.000 2.263 858 K HA 0.572 4.892 4.320 0.000 0.000 0.272 858 K C 0.075 176.726 176.600 0.085 0.000 1.033 858 K CA -0.821 55.504 56.287 0.063 0.000 0.884 858 K CB 1.294 33.825 32.500 0.051 0.000 1.107 858 K HN 0.578 nan 8.250 nan 0.000 0.460 859 R N 0.022 120.587 120.500 0.108 0.000 2.807 859 R HA 0.584 4.925 4.340 0.000 0.000 0.276 859 R C -0.790 175.617 176.300 0.178 0.000 0.979 859 R CA -0.964 55.227 56.100 0.153 0.000 0.928 859 R CB 1.522 31.953 30.300 0.217 0.000 1.191 859 R HN 0.564 nan 8.270 nan 0.000 0.471 860 T N -0.727 113.918 114.554 0.152 0.000 2.916 860 T HA 0.559 4.909 4.350 0.000 0.000 0.305 860 T C -1.318 173.389 174.700 0.012 0.000 1.119 860 T CA -0.959 61.216 62.100 0.125 0.000 1.008 860 T CB 1.719 70.633 68.868 0.077 0.000 1.129 860 T HN 0.415 nan 8.240 nan 0.000 0.480 861 L N 2.903 124.089 121.223 -0.061 0.000 2.406 861 L HA 0.766 5.106 4.340 0.000 0.000 0.270 861 L C -0.142 176.690 176.870 -0.063 0.000 0.982 861 L CA 0.130 54.852 54.840 -0.196 0.000 0.843 861 L CB 1.416 43.097 42.059 -0.630 0.000 1.225 861 L HN 1.248 nan 8.230 nan 0.000 0.412 862 T N 0.276 114.792 114.554 -0.063 0.000 2.907 862 T HA 0.713 5.063 4.350 0.000 0.000 0.290 862 T C -0.086 174.514 174.700 -0.167 0.000 1.066 862 T CA -0.079 61.967 62.100 -0.091 0.000 1.012 862 T CB 1.411 70.249 68.868 -0.051 0.000 1.184 862 T HN 0.705 nan 8.240 nan 0.000 0.522 863 T N -0.019 114.337 114.554 -0.330 0.000 2.884 863 T HA 0.532 4.882 4.350 0.000 0.000 0.298 863 T C 1.283 175.923 174.700 -0.100 0.000 0.998 863 T CA -0.197 61.714 62.100 -0.315 0.000 1.124 863 T CB 0.857 69.349 68.868 -0.626 0.000 0.931 863 T HN 0.952 nan 8.240 nan 0.000 0.531 864 G N 2.316 111.112 108.800 -0.007 0.000 2.549 864 G HA2 0.175 4.135 3.960 0.000 0.000 0.219 864 G HA3 0.175 4.135 3.960 0.000 0.000 0.219 864 G C 0.217 175.130 174.900 0.022 0.000 1.677 864 G CA -0.440 44.658 45.100 -0.003 0.000 0.929 864 G HN 0.729 nan 8.290 nan 0.000 0.549 865 N N -0.076 118.654 118.700 0.050 0.000 2.569 865 N HA 0.311 5.051 4.740 0.000 0.000 0.254 865 N C -2.094 173.519 175.510 0.173 0.000 1.004 865 N CA -0.212 52.872 53.050 0.057 0.000 0.904 865 N CB 1.998 40.474 38.487 -0.018 0.000 1.165 865 N HN 0.310 nan 8.380 nan 0.000 0.513 866 Y N 3.591 123.958 120.300 0.112 0.000 2.328 866 Y HA 0.245 4.795 4.550 0.001 0.000 0.333 866 Y C -0.164 175.954 175.900 0.364 0.000 0.958 866 Y CA -0.531 57.701 58.100 0.219 0.000 1.167 866 Y CB 0.588 39.105 38.460 0.094 0.000 1.151 866 Y HN 0.518 nan 8.280 nan 0.000 0.470 867 H N 2.487 121.712 119.070 0.259 0.000 3.014 867 H HA 0.760 5.317 4.556 0.001 0.000 0.337 867 H C -1.601 173.905 175.328 0.296 0.000 1.320 867 H CA -1.347 54.873 56.048 0.286 0.000 1.128 867 H CB 1.514 31.392 29.762 0.192 0.000 1.862 867 H HN 0.800 nan 8.280 nan 0.000 0.536 868 G N 0.937 109.840 108.800 0.172 0.000 2.638 868 G HA2 0.510 4.471 3.960 0.000 0.000 0.302 868 G HA3 0.510 4.471 3.960 0.000 0.000 0.302 868 G C -1.778 173.200 174.900 0.130 0.000 1.365 868 G CA -0.639 44.517 45.100 0.094 0.000 0.987 868 G HN 0.387 nan 8.290 nan 0.000 0.495 869 L N 0.922 122.192 121.223 0.078 0.000 2.313 869 L HA 0.860 5.200 4.340 0.000 0.000 0.268 869 L C 0.951 177.915 176.870 0.156 0.000 1.010 869 L CA -0.689 54.237 54.840 0.143 0.000 0.814 869 L CB 1.727 43.839 42.059 0.089 0.000 1.304 869 L HN 0.754 nan 8.230 nan 0.000 0.441 870 A N 0.000 122.968 122.820 0.247 0.000 2.254 870 A HA 0.000 4.320 4.320 0.000 0.000 0.244 870 A CA 0.000 52.211 52.037 0.290 0.000 0.836 870 A CB 0.000 19.286 19.000 0.477 0.000 0.831 870 A HN 0.000 nan 8.150 nan 0.000 0.486