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 2hen_1_B DATA FIRST_RESID 621 DATA SEQUENCE SKEIDISCVK IEQVIGAGEF GEVCSGHLKL PGKREIFVAI KTLKSGYTEK DATA SEQUENCE QRRDFLSEAS IMGQFDHPNV IHLEGVVTKS TPVMIITEFM ENGSLDSFLR DATA SEQUENCE QNDGQFTVIQ LVGMLRGIAA GMKYLADMNY VHRALAARNI LVNSNLVCKV DATA SEQUENCE SDFGXXXXXX XXXXXXXXXX XXXXXXPIRW TAPEAIQYRK FTSASDVWSY DATA SEQUENCE GIVMWEVMSY GERPYWDMTN QDVINAIEQD YRLPPPMDCP SALHQLMLDC DATA SEQUENCE WQKDRNHRPK FGQIVNTLDK MIRNPNSLKA M 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 621 S HA 0.000 nan 4.470 nan 0.000 0.327 621 S C 0.000 174.549 174.600 -0.085 0.000 1.055 621 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 621 S CB 0.000 63.129 63.200 -0.118 0.000 0.593 622 K N 2.714 123.063 120.400 -0.085 0.000 2.351 622 K HA 0.149 4.469 4.320 -0.000 0.000 0.287 622 K C -0.275 176.292 176.600 -0.055 0.000 1.068 622 K CA 0.062 56.311 56.287 -0.063 0.000 0.998 622 K CB 0.379 32.843 32.500 -0.060 0.000 0.968 622 K HN 0.308 nan 8.250 nan 0.000 0.464 623 E N 4.508 124.683 120.200 -0.043 0.000 2.414 623 E HA 0.066 4.416 4.350 -0.000 0.000 0.263 623 E C -0.834 175.752 176.600 -0.025 0.000 1.000 623 E CA 0.209 56.589 56.400 -0.033 0.000 0.914 623 E CB 0.445 30.130 29.700 -0.025 0.000 0.948 623 E HN 0.491 nan 8.360 nan 0.000 0.444 624 I N 3.333 123.892 120.570 -0.020 0.000 2.509 624 I HA 0.221 4.391 4.170 -0.000 0.000 0.293 624 I C -0.401 175.713 176.117 -0.005 0.000 1.020 624 I CA -1.178 60.114 61.300 -0.012 0.000 1.088 624 I CB 1.965 39.957 38.000 -0.013 0.000 1.267 624 I HN 0.545 nan 8.210 nan 0.000 0.430 625 D N 3.625 124.024 120.400 -0.001 0.000 2.389 625 D HA 0.083 4.723 4.640 -0.000 0.000 0.247 625 D C 0.964 177.267 176.300 0.005 0.000 1.128 625 D CA -0.053 53.949 54.000 0.002 0.000 0.884 625 D CB 1.164 41.966 40.800 0.003 0.000 1.194 625 D HN 0.435 nan 8.370 nan 0.000 0.441 626 I N 2.936 123.511 120.570 0.007 0.000 2.399 626 I HA -0.245 3.925 4.170 -0.000 0.000 0.254 626 I C 1.922 178.046 176.117 0.011 0.000 1.146 626 I CA 1.593 62.899 61.300 0.010 0.000 1.412 626 I CB -0.366 37.641 38.000 0.012 0.000 1.076 626 I HN 0.529 nan 8.210 nan 0.000 0.432 627 S N -1.808 113.898 115.700 0.010 0.000 2.547 627 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 627 S C 1.824 176.432 174.600 0.013 0.000 0.980 627 S CA 0.867 59.074 58.200 0.011 0.000 0.941 627 S CB -1.375 61.830 63.200 0.009 0.000 0.763 627 S HN 0.537 nan 8.310 nan 0.000 0.532 628 C N 0.933 120.241 119.300 0.013 0.000 2.780 628 C HA 0.442 4.902 4.460 -0.000 0.000 0.267 628 C C 0.778 175.782 174.990 0.024 0.000 1.266 628 C CA -0.551 58.477 59.018 0.017 0.000 1.709 628 C CB -0.809 26.939 27.740 0.014 0.000 1.975 628 C HN 0.434 nan 8.230 nan 0.000 0.582 629 V N 1.314 121.240 119.914 0.020 0.000 2.483 629 V HA 0.670 4.790 4.120 -0.000 0.000 0.295 629 V C 0.054 176.164 176.094 0.026 0.000 1.035 629 V CA -0.208 62.104 62.300 0.020 0.000 0.896 629 V CB 1.225 33.053 31.823 0.008 0.000 0.986 629 V HN 0.249 nan 8.190 nan 0.000 0.447 630 K N 4.772 125.195 120.400 0.037 0.000 2.575 630 K HA 0.590 4.910 4.320 -0.000 0.000 0.236 630 K C -0.678 175.942 176.600 0.033 0.000 0.976 630 K CA -0.602 55.713 56.287 0.047 0.000 0.985 630 K CB 0.782 33.330 32.500 0.079 0.000 1.198 630 K HN 0.577 nan 8.250 nan 0.000 0.464 631 I N 2.626 123.206 120.570 0.016 0.000 2.683 631 I HA 0.036 4.206 4.170 -0.000 0.000 0.286 631 I C 0.877 177.004 176.117 0.016 0.000 1.175 631 I CA 0.605 61.905 61.300 -0.000 0.000 1.429 631 I CB 0.509 38.514 38.000 0.007 0.000 1.371 631 I HN 0.830 nan 8.210 nan 0.000 0.569 632 E N 3.568 123.768 120.200 -0.000 0.000 2.367 632 E HA 0.080 4.430 4.350 -0.000 0.000 0.204 632 E C 0.102 176.723 176.600 0.035 0.000 0.840 632 E CA 0.087 56.508 56.400 0.037 0.000 1.051 632 E CB 0.745 30.491 29.700 0.076 0.000 1.051 632 E HN 0.568 nan 8.360 nan 0.000 0.509 633 Q N 0.787 120.598 119.800 0.017 0.000 2.364 633 Q HA 0.195 4.535 4.340 -0.000 0.000 0.257 633 Q C -1.791 174.231 176.000 0.038 0.000 0.956 633 Q CA -0.324 55.502 55.803 0.038 0.000 0.924 633 Q CB 1.968 30.743 28.738 0.061 0.000 1.413 633 Q HN -0.073 nan 8.270 nan 0.000 0.418 634 V N 6.545 126.485 119.914 0.043 0.000 2.521 634 V HA 0.158 4.278 4.120 -0.000 0.000 0.286 634 V C 1.141 177.273 176.094 0.063 0.000 1.034 634 V CA 0.753 63.082 62.300 0.047 0.000 1.045 634 V CB 0.185 32.033 31.823 0.042 0.000 0.974 634 V HN 0.872 nan 8.190 nan 0.000 0.480 635 I N 1.409 122.023 120.570 0.075 0.000 4.327 635 I HA 0.714 4.884 4.170 -0.000 0.000 0.331 635 I C 0.655 176.819 176.117 0.078 0.000 1.348 635 I CA 0.203 61.559 61.300 0.093 0.000 1.152 635 I CB 0.771 38.855 38.000 0.140 0.000 1.151 635 I HN 0.651 nan 8.210 nan 0.000 0.410 636 G N 1.164 110.003 108.800 0.066 0.000 2.488 636 G HA2 0.703 4.663 3.960 -0.000 0.000 0.301 636 G HA3 0.703 4.663 3.960 -0.000 0.000 0.301 636 G C -2.100 172.832 174.900 0.053 0.000 1.339 636 G CA -0.188 44.946 45.100 0.057 0.000 0.803 636 G HN 0.324 nan 8.290 nan 0.000 0.482 637 A N -0.970 121.879 122.820 0.047 0.000 2.356 637 A HA 0.934 5.254 4.320 -0.000 0.000 0.310 637 A C 0.213 177.824 177.584 0.044 0.000 1.075 637 A CA 0.136 52.199 52.037 0.043 0.000 0.746 637 A CB 1.588 20.607 19.000 0.032 0.000 1.221 637 A HN 1.928 nan 8.150 nan 0.000 0.443 638 G N -0.632 108.203 108.800 0.059 0.000 2.489 638 G HA2 0.551 4.510 3.960 -0.000 0.000 0.327 638 G HA3 0.551 4.510 3.960 -0.000 0.000 0.327 638 G C 0.598 175.507 174.900 0.015 0.000 1.189 638 G CA 0.419 45.561 45.100 0.070 0.000 0.962 638 G HN 1.012 nan 8.290 nan 0.000 0.486 639 E N -0.365 119.797 120.200 -0.062 0.000 2.209 639 E HA -0.053 4.297 4.350 -0.000 0.000 0.196 639 E C 1.498 177.865 176.600 -0.389 0.000 0.993 639 E CA 1.407 57.644 56.400 -0.271 0.000 0.819 639 E CB -0.394 29.040 29.700 -0.444 0.000 0.745 639 E HN 0.467 nan 8.360 nan 0.000 0.477 640 F N -1.087 118.905 119.950 0.069 0.000 2.678 640 F HA 0.514 5.041 4.527 -0.000 0.000 0.305 640 F C 1.335 177.092 175.800 -0.073 0.000 1.090 640 F CA 0.604 58.607 58.000 0.005 0.000 1.272 640 F CB 1.459 40.495 39.000 0.059 0.000 1.060 640 F HN 0.477 nan 8.300 nan 0.000 0.576 641 G N 0.082 108.950 108.800 0.113 0.000 2.356 641 G HA2 0.187 4.146 3.960 -0.000 0.000 0.288 641 G HA3 0.187 4.146 3.960 -0.000 0.000 0.288 641 G C -1.331 173.612 174.900 0.071 0.000 1.302 641 G CA -0.992 44.142 45.100 0.057 0.000 0.887 641 G HN 0.127 nan 8.290 nan 0.000 0.521 642 E N -1.273 118.959 120.200 0.053 0.000 2.371 642 E HA 0.562 4.912 4.350 -0.000 0.000 0.257 642 E C -0.608 176.038 176.600 0.076 0.000 1.134 642 E CA -0.771 55.664 56.400 0.059 0.000 0.919 642 E CB 1.790 31.516 29.700 0.044 0.000 1.025 642 E HN 0.407 nan 8.360 nan 0.000 0.438 643 V N 1.885 121.842 119.914 0.073 0.000 2.409 643 V HA 0.232 4.352 4.120 -0.000 0.000 0.291 643 V C -0.260 175.871 176.094 0.062 0.000 1.020 643 V CA -0.811 61.535 62.300 0.076 0.000 0.848 643 V CB 1.007 32.876 31.823 0.076 0.000 0.990 643 V HN 0.877 nan 8.190 nan 0.000 0.430 644 C N 2.592 121.920 119.300 0.047 0.000 2.451 644 C HA 0.818 5.278 4.460 -0.000 0.000 0.391 644 C C 0.728 175.716 174.990 -0.005 0.000 1.286 644 C CA -0.387 58.645 59.018 0.024 0.000 1.935 644 C CB 1.955 29.698 27.740 0.005 0.000 2.188 644 C HN 0.828 nan 8.230 nan 0.000 0.523 645 S N -0.921 114.738 115.700 -0.069 0.000 2.536 645 S HA 0.880 5.350 4.470 -0.000 0.000 0.298 645 S C -0.363 174.016 174.600 -0.369 0.000 1.083 645 S CA 0.319 58.358 58.200 -0.269 0.000 0.995 645 S CB 1.370 64.440 63.200 -0.215 0.000 1.058 645 S HN 1.367 nan 8.310 nan 0.000 0.488 646 G N 1.918 110.298 108.800 -0.699 0.000 2.340 646 G HA2 0.450 4.410 3.960 -0.000 0.000 0.299 646 G HA3 0.450 4.410 3.960 -0.000 0.000 0.299 646 G C -2.190 172.339 174.900 -0.619 0.000 1.291 646 G CA -0.727 44.092 45.100 -0.469 0.000 0.841 646 G HN 0.750 nan 8.290 nan 0.000 0.500 647 H N -1.429 117.581 119.070 -0.100 0.000 2.573 647 H HA 0.748 5.304 4.556 -0.000 0.000 0.351 647 H C -0.786 174.531 175.328 -0.018 0.000 1.163 647 H CA -0.555 55.486 56.048 -0.012 0.000 1.205 647 H CB 2.289 32.094 29.762 0.072 0.000 1.605 647 H HN 0.464 nan 8.280 nan 0.000 0.525 648 L N 2.226 123.526 121.223 0.128 0.000 2.372 648 L HA 0.436 4.776 4.340 -0.000 0.000 0.274 648 L C -1.164 175.753 176.870 0.078 0.000 0.988 648 L CA -0.844 54.039 54.840 0.071 0.000 0.833 648 L CB 1.084 43.166 42.059 0.038 0.000 1.236 648 L HN 0.450 nan 8.230 nan 0.000 0.410 649 K N 5.437 125.871 120.400 0.057 0.000 2.464 649 K HA 0.607 4.927 4.320 -0.000 0.000 0.252 649 K C -1.679 174.938 176.600 0.028 0.000 1.000 649 K CA -0.200 56.112 56.287 0.042 0.000 0.951 649 K CB 0.440 32.958 32.500 0.031 0.000 1.183 649 K HN 0.679 nan 8.250 nan 0.000 0.445 650 L N 5.261 126.500 121.223 0.027 0.000 2.360 650 L HA 0.556 4.896 4.340 -0.000 0.000 0.271 650 L C -1.927 174.951 176.870 0.015 0.000 1.057 650 L CA -2.597 52.255 54.840 0.019 0.000 0.803 650 L CB 1.373 43.443 42.059 0.020 0.000 1.207 650 L HN 0.501 nan 8.230 nan 0.000 0.445 651 P HA 0.013 nan 4.420 nan 0.000 0.260 651 P C 0.669 177.974 177.300 0.008 0.000 1.185 651 P CA 0.822 63.926 63.100 0.007 0.000 0.763 651 P CB 0.499 32.202 31.700 0.005 0.000 0.776 652 G N 2.209 111.013 108.800 0.007 0.000 2.162 652 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 652 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 652 G C -0.048 174.857 174.900 0.009 0.000 0.976 652 G CA 0.016 45.120 45.100 0.006 0.000 0.655 652 G HN 0.548 nan 8.290 nan 0.000 0.533 653 K N -0.439 119.968 120.400 0.012 0.000 2.375 653 K HA 0.559 4.879 4.320 -0.000 0.000 0.249 653 K C 0.219 176.831 176.600 0.020 0.000 0.942 653 K CA -1.048 55.249 56.287 0.017 0.000 0.806 653 K CB 2.124 34.638 32.500 0.022 0.000 1.227 653 K HN 0.219 nan 8.250 nan 0.000 0.430 654 R N 1.788 122.301 120.500 0.022 0.000 2.594 654 R HA -0.000 4.340 4.340 -0.000 0.000 0.272 654 R C -0.210 176.115 176.300 0.042 0.000 1.074 654 R CA -0.148 55.967 56.100 0.025 0.000 1.105 654 R CB 0.671 30.984 30.300 0.021 0.000 1.008 654 R HN 0.669 nan 8.270 nan 0.000 0.472 655 E N 4.181 124.407 120.200 0.043 0.000 2.452 655 E HA 0.015 4.365 4.350 -0.000 0.000 0.261 655 E C -0.513 176.165 176.600 0.130 0.000 0.987 655 E CA 0.032 56.478 56.400 0.077 0.000 0.926 655 E CB 0.388 30.112 29.700 0.040 0.000 0.934 655 E HN 0.488 nan 8.360 nan 0.000 0.452 656 I N 0.501 121.176 120.570 0.174 0.000 2.934 656 I HA 0.480 4.650 4.170 -0.000 0.000 0.306 656 I C -0.954 175.314 176.117 0.251 0.000 1.110 656 I CA -1.276 60.142 61.300 0.198 0.000 1.019 656 I CB 1.326 39.406 38.000 0.132 0.000 1.227 656 I HN 0.368 nan 8.210 nan 0.000 0.434 657 F N 4.743 124.693 119.950 0.001 0.000 2.420 657 F HA 0.670 5.196 4.527 -0.000 0.000 0.352 657 F C -0.005 175.735 175.800 -0.099 0.000 1.108 657 F CA -0.321 57.541 58.000 -0.230 0.000 1.162 657 F CB 1.289 40.096 39.000 -0.321 0.000 1.118 657 F HN 0.445 nan 8.300 nan 0.000 0.510 658 V N 2.296 121.943 119.914 -0.445 0.000 3.158 658 V HA 0.983 5.103 4.120 -0.000 0.000 0.311 658 V C -0.912 175.065 176.094 -0.196 0.000 1.181 658 V CA -1.042 61.154 62.300 -0.174 0.000 1.054 658 V CB 1.139 32.917 31.823 -0.074 0.000 1.085 658 V HN 0.969 nan 8.190 nan 0.000 0.446 659 A N 1.234 124.064 122.820 0.016 0.000 2.324 659 A HA 0.927 5.247 4.320 -0.000 0.000 0.330 659 A C -0.942 176.642 177.584 0.000 0.000 1.165 659 A CA -0.575 51.493 52.037 0.052 0.000 0.813 659 A CB 0.892 19.948 19.000 0.093 0.000 1.197 659 A HN 0.925 nan 8.150 nan 0.000 0.484 660 I N 2.074 122.646 120.570 0.005 0.000 2.466 660 I HA 0.242 4.412 4.170 -0.000 0.000 0.279 660 I C -0.195 175.962 176.117 0.066 0.000 1.033 660 I CA 0.056 61.369 61.300 0.020 0.000 1.123 660 I CB 1.688 39.688 38.000 -0.000 0.000 1.237 660 I HN 0.531 nan 8.210 nan 0.000 0.460 661 K N 4.703 125.165 120.400 0.103 0.000 2.258 661 K HA 0.549 4.869 4.320 -0.000 0.000 0.284 661 K C 0.287 177.059 176.600 0.286 0.000 1.051 661 K CA -0.479 55.921 56.287 0.189 0.000 0.923 661 K CB 1.045 33.669 32.500 0.206 0.000 1.046 661 K HN 0.663 nan 8.250 nan 0.000 0.474 662 T N -0.295 114.376 114.554 0.194 0.000 2.948 662 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 662 T C -0.637 173.958 174.700 -0.175 0.000 1.019 662 T CA -1.042 61.099 62.100 0.068 0.000 1.013 662 T CB 1.027 69.907 68.868 0.021 0.000 1.117 662 T HN 0.295 nan 8.240 nan 0.000 0.533 663 L N 1.131 122.102 121.223 -0.419 0.000 2.319 663 L HA 0.502 4.842 4.340 -0.000 0.000 0.281 663 L C -0.054 176.700 176.870 -0.193 0.000 1.005 663 L CA -0.596 53.870 54.840 -0.624 0.000 0.828 663 L CB 0.947 42.333 42.059 -1.123 0.000 1.227 663 L HN 0.683 nan 8.230 nan 0.000 0.415 664 K N 3.356 123.715 120.400 -0.067 0.000 2.561 664 K HA 0.238 4.558 4.320 -0.000 0.000 0.280 664 K C 0.608 177.268 176.600 0.101 0.000 0.975 664 K CA 0.774 57.076 56.287 0.025 0.000 1.024 664 K CB 0.175 32.699 32.500 0.039 0.000 0.883 664 K HN 0.901 nan 8.250 nan 0.000 0.496 665 S N 0.986 116.730 115.700 0.073 0.000 2.572 665 S HA 0.364 4.834 4.470 -0.000 0.000 0.279 665 S C 1.110 175.715 174.600 0.010 0.000 1.341 665 S CA 0.174 58.410 58.200 0.060 0.000 1.043 665 S CB 0.155 63.365 63.200 0.016 0.000 0.887 665 S HN 0.814 nan 8.310 nan 0.000 0.516 666 G N 0.590 109.322 108.800 -0.113 0.000 2.171 666 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.238 666 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.238 666 G C -0.128 174.705 174.900 -0.110 0.000 1.039 666 G CA 0.339 45.350 45.100 -0.148 0.000 0.759 666 G HN 1.819 nan 8.290 nan 0.000 0.501 667 Y N 0.515 120.803 120.300 -0.020 0.000 2.301 667 Y HA 0.724 5.274 4.550 -0.000 0.000 0.328 667 Y C 0.933 176.832 175.900 -0.001 0.000 1.242 667 Y CA -0.871 57.223 58.100 -0.010 0.000 1.323 667 Y CB 0.252 38.686 38.460 -0.044 0.000 1.266 667 Y HN 0.481 nan 8.280 nan 0.000 0.527 668 T N -1.375 113.314 114.554 0.226 0.000 2.816 668 T HA 0.139 4.489 4.350 -0.000 0.000 0.282 668 T C 0.770 175.615 174.700 0.242 0.000 0.993 668 T CA -0.215 61.973 62.100 0.148 0.000 0.994 668 T CB 1.258 70.191 68.868 0.109 0.000 1.025 668 T HN 0.829 nan 8.240 nan 0.000 0.529 669 E N 0.705 120.994 120.200 0.148 0.000 2.204 669 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 669 E C 2.357 179.021 176.600 0.106 0.000 0.989 669 E CA 1.835 58.322 56.400 0.146 0.000 0.824 669 E CB -0.716 29.035 29.700 0.086 0.000 0.756 669 E HN 0.820 nan 8.360 nan 0.000 0.477 670 K N 0.377 120.834 120.400 0.095 0.000 2.116 670 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 670 K C 2.122 178.769 176.600 0.078 0.000 1.052 670 K CA 1.321 57.653 56.287 0.075 0.000 0.952 670 K CB -0.653 31.893 32.500 0.076 0.000 0.729 670 K HN 0.297 nan 8.250 nan 0.000 0.446 671 Q N -0.673 119.197 119.800 0.117 0.000 2.079 671 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 671 Q C 2.468 178.407 176.000 -0.102 0.000 0.974 671 Q CA 1.507 57.374 55.803 0.108 0.000 0.840 671 Q CB -0.041 28.827 28.738 0.217 0.000 0.898 671 Q HN 0.597 nan 8.270 nan 0.000 0.430 672 R N 0.397 120.830 120.500 -0.111 0.000 2.096 672 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 672 R C 2.516 178.743 176.300 -0.121 0.000 1.127 672 R CA 1.577 57.515 56.100 -0.270 0.000 0.968 672 R CB -0.093 30.028 30.300 -0.298 0.000 0.861 672 R HN 0.130 nan 8.270 nan 0.000 0.440 673 R N 1.303 121.767 120.500 -0.060 0.000 2.070 673 R HA -0.123 4.217 4.340 -0.000 0.000 0.233 673 R C 1.860 178.116 176.300 -0.074 0.000 1.137 673 R CA 1.862 57.934 56.100 -0.047 0.000 0.945 673 R CB -1.580 28.714 30.300 -0.011 0.000 0.845 673 R HN 0.407 nan 8.270 nan 0.000 0.430 674 D N -0.561 119.794 120.400 -0.074 0.000 2.178 674 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 674 D C 1.698 177.849 176.300 -0.248 0.000 0.980 674 D CA 1.252 55.201 54.000 -0.086 0.000 0.842 674 D CB -0.315 40.506 40.800 0.035 0.000 0.948 674 D HN 0.417 nan 8.370 nan 0.000 0.472 675 F N 1.547 121.119 119.950 -0.630 0.000 2.039 675 F HA -0.090 4.437 4.527 -0.000 0.000 0.294 675 F C 2.194 177.772 175.800 -0.370 0.000 1.130 675 F CA 1.105 58.637 58.000 -0.780 0.000 1.189 675 F CB -0.528 37.984 39.000 -0.814 0.000 0.983 675 F HN -0.176 nan 8.300 nan 0.000 0.471 676 L N 0.127 121.194 121.223 -0.261 0.000 2.353 676 L HA -0.184 4.156 4.340 -0.000 0.000 0.220 676 L C 2.836 179.563 176.870 -0.238 0.000 1.133 676 L CA 0.965 55.639 54.840 -0.276 0.000 0.798 676 L CB -1.378 40.611 42.059 -0.116 0.000 0.922 676 L HN 0.443 nan 8.230 nan 0.000 0.445 677 S N 0.550 116.136 115.700 -0.189 0.000 2.359 677 S HA -0.310 4.160 4.470 -0.000 0.000 0.224 677 S C 2.021 176.546 174.600 -0.125 0.000 1.035 677 S CA 2.007 60.133 58.200 -0.123 0.000 1.018 677 S CB -0.453 62.704 63.200 -0.072 0.000 0.876 677 S HN 0.508 nan 8.310 nan 0.000 0.448 678 E N 0.676 120.787 120.200 -0.148 0.000 2.147 678 E HA -0.141 4.209 4.350 -0.000 0.000 0.199 678 E C 2.104 178.627 176.600 -0.128 0.000 1.005 678 E CA 1.211 57.565 56.400 -0.077 0.000 0.810 678 E CB -0.288 29.351 29.700 -0.100 0.000 0.736 678 E HN 0.608 nan 8.360 nan 0.000 0.460 679 A N 0.197 122.884 122.820 -0.222 0.000 1.930 679 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 679 A C 2.354 179.808 177.584 -0.216 0.000 1.175 679 A CA 1.584 53.489 52.037 -0.220 0.000 0.627 679 A CB -0.423 18.436 19.000 -0.236 0.000 0.815 679 A HN 0.282 nan 8.150 nan 0.000 0.443 680 S N -0.192 115.391 115.700 -0.194 0.000 2.383 680 S HA -0.068 4.401 4.470 -0.000 0.000 0.227 680 S C 1.789 176.229 174.600 -0.266 0.000 1.026 680 S CA 1.363 59.446 58.200 -0.197 0.000 0.981 680 S CB -0.417 62.694 63.200 -0.148 0.000 0.818 680 S HN 0.544 nan 8.310 nan 0.000 0.472 681 I N 2.267 122.683 120.570 -0.255 0.000 2.141 681 I HA -0.203 3.967 4.170 -0.000 0.000 0.236 681 I C 2.590 178.294 176.117 -0.687 0.000 1.071 681 I CA 1.363 62.438 61.300 -0.376 0.000 1.345 681 I CB -0.500 37.425 38.000 -0.125 0.000 1.066 681 I HN 0.356 nan 8.210 nan 0.000 0.406 682 M N 0.518 119.749 119.600 -0.615 0.000 2.435 682 M HA -0.029 4.450 4.480 -0.000 0.000 0.262 682 M C 1.849 177.872 176.300 -0.462 0.000 1.065 682 M CA 2.042 56.907 55.300 -0.725 0.000 1.076 682 M CB -1.089 31.132 32.600 -0.631 0.000 1.403 682 M HN 0.162 nan 8.290 nan 0.000 0.454 683 G N 0.516 109.061 108.800 -0.424 0.000 2.650 683 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.214 683 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.214 683 G C 1.366 176.052 174.900 -0.357 0.000 1.136 683 G CA 0.134 45.041 45.100 -0.323 0.000 0.789 683 G HN 0.696 nan 8.290 nan 0.000 0.536 684 Q N -0.776 118.653 119.800 -0.618 0.000 2.331 684 Q HA 0.146 4.485 4.340 -0.000 0.000 0.203 684 Q C -0.005 175.682 176.000 -0.521 0.000 0.944 684 Q CA 0.137 55.560 55.803 -0.634 0.000 0.892 684 Q CB 0.226 28.428 28.738 -0.892 0.000 0.983 684 Q HN 0.476 nan 8.270 nan 0.000 0.482 685 F N 0.667 120.544 119.950 -0.122 0.000 2.380 685 F HA 0.358 4.885 4.527 -0.000 0.000 0.319 685 F C 0.160 175.978 175.800 0.031 0.000 1.113 685 F CA -1.513 56.516 58.000 0.049 0.000 1.056 685 F CB 0.696 39.715 39.000 0.031 0.000 1.289 685 F HN -0.199 nan 8.300 nan 0.000 0.515 686 D N -0.093 120.459 120.400 0.253 0.000 2.826 686 D HA 0.139 4.779 4.640 -0.000 0.000 0.239 686 D C -1.750 174.436 176.300 -0.189 0.000 1.329 686 D CA -0.116 53.914 54.000 0.051 0.000 0.854 686 D CB -0.286 40.569 40.800 0.091 0.000 1.494 686 D HN 0.584 nan 8.370 nan 0.000 0.540 687 H N 1.340 120.141 119.070 -0.450 0.000 2.851 687 H HA 0.494 5.050 4.556 -0.000 0.000 0.372 687 H C -1.967 173.197 175.328 -0.273 0.000 1.158 687 H CA -1.649 54.064 56.048 -0.557 0.000 1.159 687 H CB 2.402 31.526 29.762 -1.063 0.000 1.757 687 H HN -0.059 nan 8.280 nan 0.000 0.546 688 P HA -0.098 nan 4.420 nan 0.000 0.225 688 P C -0.109 177.055 177.300 -0.227 0.000 1.148 688 P CA 0.976 63.843 63.100 -0.389 0.000 0.779 688 P CB 0.506 31.960 31.700 -0.410 0.000 0.780 689 N N -0.217 118.403 118.700 -0.134 0.000 2.273 689 N HA 0.147 4.887 4.740 -0.000 0.000 0.231 689 N C -0.447 175.123 175.510 0.099 0.000 1.134 689 N CA 0.098 53.189 53.050 0.070 0.000 0.856 689 N CB 1.364 39.962 38.487 0.185 0.000 1.068 689 N HN 0.052 nan 8.380 nan 0.000 0.510 690 V N 1.752 121.706 119.914 0.067 0.000 2.686 690 V HA 0.309 4.429 4.120 -0.000 0.000 0.306 690 V C 0.245 176.400 176.094 0.103 0.000 1.065 690 V CA -0.941 61.420 62.300 0.102 0.000 0.894 690 V CB 2.665 34.526 31.823 0.063 0.000 1.004 690 V HN 0.025 nan 8.190 nan 0.000 0.424 691 I N 3.654 124.317 120.570 0.156 0.000 2.906 691 I HA -0.054 4.116 4.170 -0.000 0.000 0.301 691 I C 0.501 176.683 176.117 0.109 0.000 1.221 691 I CA 0.702 62.080 61.300 0.130 0.000 1.435 691 I CB -0.502 37.596 38.000 0.164 0.000 1.345 691 I HN 0.775 nan 8.210 nan 0.000 0.558 692 H N 6.607 125.677 119.070 0.001 0.000 2.580 692 H HA 0.420 4.976 4.556 -0.000 0.000 0.322 692 H C -0.768 174.546 175.328 -0.023 0.000 1.082 692 H CA -0.576 55.460 56.048 -0.019 0.000 1.383 692 H CB 1.074 30.823 29.762 -0.023 0.000 1.450 692 H HN 0.464 nan 8.280 nan 0.000 0.505 693 L N 4.617 125.463 121.223 -0.629 0.000 2.289 693 L HA 0.276 4.616 4.340 -0.000 0.000 0.285 693 L C 0.577 177.052 176.870 -0.659 0.000 1.049 693 L CA 0.119 54.665 54.840 -0.490 0.000 0.804 693 L CB 1.332 43.196 42.059 -0.325 0.000 1.195 693 L HN 0.766 nan 8.230 nan 0.000 0.428 694 E N 3.432 123.433 120.200 -0.332 0.000 2.127 694 E HA 0.366 4.716 4.350 -0.000 0.000 0.191 694 E C 0.620 177.143 176.600 -0.128 0.000 0.964 694 E CA 0.800 57.092 56.400 -0.180 0.000 0.832 694 E CB 0.473 30.139 29.700 -0.057 0.000 0.790 694 E HN 0.879 nan 8.360 nan 0.000 0.465 695 G N -0.185 108.540 108.800 -0.125 0.000 2.333 695 G HA2 0.345 4.305 3.960 -0.000 0.000 0.288 695 G HA3 0.345 4.305 3.960 -0.000 0.000 0.288 695 G C -1.352 173.496 174.900 -0.088 0.000 1.286 695 G CA -0.262 44.780 45.100 -0.097 0.000 0.865 695 G HN 0.176 nan 8.290 nan 0.000 0.506 696 V N -3.129 116.743 119.914 -0.069 0.000 3.159 696 V HA 0.914 5.034 4.120 -0.000 0.000 0.308 696 V C -0.734 175.344 176.094 -0.027 0.000 1.190 696 V CA -1.130 61.137 62.300 -0.055 0.000 1.037 696 V CB 1.622 33.399 31.823 -0.077 0.000 1.060 696 V HN 1.187 nan 8.190 nan 0.000 0.437 697 V N 1.965 121.877 119.914 -0.004 0.000 2.407 697 V HA 0.606 4.725 4.120 -0.000 0.000 0.291 697 V C 0.889 176.990 176.094 0.012 0.000 1.018 697 V CA 0.605 62.908 62.300 0.005 0.000 0.842 697 V CB 0.990 32.821 31.823 0.014 0.000 0.996 697 V HN 1.265 nan 8.190 nan 0.000 0.426 698 T N 0.723 115.280 114.554 0.004 0.000 3.057 698 T HA 0.102 4.452 4.350 -0.000 0.000 0.254 698 T C 1.755 176.463 174.700 0.012 0.000 0.965 698 T CA 0.661 62.764 62.100 0.005 0.000 0.978 698 T CB 0.037 68.901 68.868 -0.005 0.000 1.169 698 T HN 0.574 nan 8.240 nan 0.000 0.489 699 K N 1.591 121.996 120.400 0.008 0.000 2.520 699 K HA 0.237 4.556 4.320 -0.000 0.000 0.197 699 K C 1.431 178.041 176.600 0.017 0.000 1.044 699 K CA 1.278 57.572 56.287 0.011 0.000 0.938 699 K CB -1.051 31.452 32.500 0.006 0.000 0.767 699 K HN 0.971 nan 8.250 nan 0.000 0.481 700 S N -2.520 113.193 115.700 0.021 0.000 2.851 700 S HA 0.676 5.146 4.470 -0.000 0.000 0.313 700 S C -0.412 174.210 174.600 0.036 0.000 1.163 700 S CA -0.280 57.935 58.200 0.025 0.000 0.850 700 S CB 1.717 64.928 63.200 0.019 0.000 1.245 700 S HN 0.101 nan 8.310 nan 0.000 0.558 701 T N 2.836 117.412 114.554 0.036 0.000 2.824 701 T HA 0.733 5.083 4.350 -0.000 0.000 0.282 701 T C -2.526 172.194 174.700 0.034 0.000 0.993 701 T CA -0.772 61.357 62.100 0.048 0.000 0.967 701 T CB 1.345 70.245 68.868 0.053 0.000 0.960 701 T HN 0.734 nan 8.240 nan 0.000 0.441 702 P HA 0.511 nan 4.420 nan 0.000 0.281 702 P C -0.659 176.646 177.300 0.008 0.000 1.264 702 P CA -0.569 62.550 63.100 0.031 0.000 0.824 702 P CB 0.740 32.449 31.700 0.016 0.000 1.092 703 V N 1.842 121.734 119.914 -0.037 0.000 2.673 703 V HA 0.084 4.204 4.120 -0.000 0.000 0.303 703 V C 0.817 176.948 176.094 0.062 0.000 1.046 703 V CA 0.686 62.972 62.300 -0.024 0.000 1.126 703 V CB -0.467 31.277 31.823 -0.133 0.000 0.934 703 V HN 0.502 nan 8.190 nan 0.000 0.487 704 M N 5.447 125.127 119.600 0.134 0.000 2.593 704 M HA 0.633 5.112 4.480 -0.000 0.000 0.290 704 M C -1.185 175.193 176.300 0.131 0.000 1.244 704 M CA -0.537 54.866 55.300 0.171 0.000 0.857 704 M CB 2.833 35.480 32.600 0.078 0.000 1.738 704 M HN 0.322 nan 8.290 nan 0.000 0.461 705 I N 2.568 123.194 120.570 0.092 0.000 2.439 705 I HA 0.395 4.564 4.170 -0.000 0.000 0.285 705 I C -1.302 174.798 176.117 -0.029 0.000 1.021 705 I CA -0.660 60.609 61.300 -0.050 0.000 1.091 705 I CB 1.731 39.603 38.000 -0.213 0.000 1.242 705 I HN 0.498 nan 8.210 nan 0.000 0.439 706 I N 6.125 126.668 120.570 -0.045 0.000 2.336 706 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 706 I C 0.632 176.715 176.117 -0.057 0.000 0.991 706 I CA 0.089 61.367 61.300 -0.037 0.000 1.227 706 I CB 1.654 39.635 38.000 -0.032 0.000 1.366 706 I HN 0.593 nan 8.210 nan 0.000 0.466 707 T N 1.503 116.039 114.554 -0.031 0.000 2.831 707 T HA 0.605 4.954 4.350 -0.000 0.000 0.287 707 T C -0.352 174.369 174.700 0.035 0.000 1.070 707 T CA -1.061 61.022 62.100 -0.029 0.000 1.010 707 T CB 1.248 70.105 68.868 -0.018 0.000 1.264 707 T HN 0.599 nan 8.240 nan 0.000 0.532 708 E N 0.305 120.553 120.200 0.080 0.000 2.422 708 E HA 0.266 4.616 4.350 -0.000 0.000 0.260 708 E C -1.118 175.557 176.600 0.124 0.000 1.108 708 E CA -0.795 55.685 56.400 0.133 0.000 0.943 708 E CB 0.306 30.094 29.700 0.147 0.000 0.961 708 E HN 0.494 nan 8.360 nan 0.000 0.443 709 F N 2.374 122.335 119.950 0.018 0.000 2.396 709 F HA 0.273 4.800 4.527 -0.000 0.000 0.343 709 F C -0.428 175.396 175.800 0.039 0.000 1.104 709 F CA -0.831 57.178 58.000 0.015 0.000 1.161 709 F CB 1.086 40.121 39.000 0.058 0.000 1.146 709 F HN 0.351 nan 8.300 nan 0.000 0.522 710 M N 6.032 125.125 119.600 -0.845 0.000 2.006 710 M HA 0.143 4.623 4.480 -0.000 0.000 0.314 710 M C 0.915 176.737 176.300 -0.798 0.000 0.926 710 M CA -0.267 54.697 55.300 -0.560 0.000 0.906 710 M CB 0.937 33.334 32.600 -0.339 0.000 1.422 710 M HN 0.809 nan 8.290 nan 0.000 0.397 711 E N 2.907 122.814 120.200 -0.488 0.000 2.065 711 E HA -0.231 4.119 4.350 -0.000 0.000 0.201 711 E C 0.778 177.277 176.600 -0.169 0.000 1.016 711 E CA 1.728 58.029 56.400 -0.165 0.000 0.818 711 E CB 0.359 30.131 29.700 0.119 0.000 0.749 711 E HN 0.585 nan 8.360 nan 0.000 0.453 712 N N 0.440 118.987 118.700 -0.255 0.000 2.501 712 N HA 0.022 4.761 4.740 -0.000 0.000 0.195 712 N C 0.745 176.128 175.510 -0.213 0.000 1.213 712 N CA 0.745 53.615 53.050 -0.300 0.000 0.864 712 N CB 0.261 38.229 38.487 -0.866 0.000 0.999 712 N HN 0.335 nan 8.380 nan 0.000 0.454 713 G N 0.794 109.470 108.800 -0.206 0.000 2.582 713 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.300 713 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.300 713 G C -0.169 174.682 174.900 -0.082 0.000 1.300 713 G CA -0.019 45.003 45.100 -0.130 0.000 0.959 713 G HN 0.314 nan 8.290 nan 0.000 0.548 714 S N 0.067 115.761 115.700 -0.010 0.000 2.552 714 S HA 0.179 4.649 4.470 -0.000 0.000 0.289 714 S C 1.557 176.211 174.600 0.089 0.000 1.304 714 S CA 0.153 58.366 58.200 0.022 0.000 1.063 714 S CB 1.278 64.499 63.200 0.037 0.000 0.848 714 S HN 1.090 nan 8.310 nan 0.000 0.499 715 L N 3.867 125.138 121.223 0.079 0.000 2.046 715 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 715 L C 2.190 179.179 176.870 0.198 0.000 1.077 715 L CA 2.077 57.011 54.840 0.157 0.000 0.747 715 L CB -0.829 41.283 42.059 0.089 0.000 0.896 715 L HN 0.866 nan 8.230 nan 0.000 0.432 716 D N -1.847 118.637 120.400 0.141 0.000 2.117 716 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 716 D C 1.932 178.326 176.300 0.157 0.000 0.987 716 D CA 1.607 55.694 54.000 0.145 0.000 0.829 716 D CB -0.529 40.351 40.800 0.132 0.000 0.961 716 D HN 0.364 nan 8.370 nan 0.000 0.460 717 S N -0.516 115.278 115.700 0.157 0.000 2.368 717 S HA -0.048 4.422 4.470 -0.000 0.000 0.224 717 S C 1.443 176.166 174.600 0.206 0.000 1.029 717 S CA 0.492 58.785 58.200 0.155 0.000 0.988 717 S CB -0.554 62.727 63.200 0.135 0.000 0.838 717 S HN 0.310 nan 8.310 nan 0.000 0.462 718 F N 2.486 122.492 119.950 0.092 0.000 2.069 718 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 718 F C 1.786 177.703 175.800 0.195 0.000 1.113 718 F CA 1.370 59.445 58.000 0.125 0.000 1.214 718 F CB -0.653 38.411 39.000 0.106 0.000 0.978 718 F HN 0.118 nan 8.300 nan 0.000 0.474 719 L N -0.100 121.185 121.223 0.104 0.000 2.046 719 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 719 L C 2.688 179.643 176.870 0.142 0.000 1.077 719 L CA 1.504 56.414 54.840 0.116 0.000 0.747 719 L CB -0.658 41.490 42.059 0.149 0.000 0.896 719 L HN 0.042 nan 8.230 nan 0.000 0.432 720 R N -0.242 120.323 120.500 0.109 0.000 2.152 720 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 720 R C 1.873 178.174 176.300 0.001 0.000 1.117 720 R CA 0.993 57.137 56.100 0.074 0.000 0.981 720 R CB -0.146 30.206 30.300 0.086 0.000 0.870 720 R HN 0.485 nan 8.270 nan 0.000 0.451 721 Q N -0.265 119.524 119.800 -0.019 0.000 2.365 721 Q HA 0.039 4.379 4.340 -0.000 0.000 0.203 721 Q C -0.341 175.566 176.000 -0.154 0.000 0.929 721 Q CA 0.354 56.125 55.803 -0.052 0.000 0.948 721 Q CB 0.489 29.235 28.738 0.014 0.000 1.043 721 Q HN 0.218 nan 8.270 nan 0.000 0.505 722 N N 0.351 118.913 118.700 -0.230 0.000 2.595 722 N HA 0.011 4.751 4.740 -0.000 0.000 0.291 722 N C -1.639 173.573 175.510 -0.495 0.000 1.706 722 N CA -0.192 52.617 53.050 -0.402 0.000 0.867 722 N CB 0.808 38.923 38.487 -0.619 0.000 1.414 722 N HN 0.030 nan 8.380 nan 0.000 0.492 723 D N 0.757 120.892 120.400 -0.441 0.000 2.586 723 D HA 0.035 4.675 4.640 -0.000 0.000 0.234 723 D C 1.333 177.036 176.300 -0.994 0.000 1.132 723 D CA 1.682 55.259 54.000 -0.705 0.000 0.860 723 D CB 0.405 40.988 40.800 -0.362 0.000 1.159 723 D HN 0.596 nan 8.370 nan 0.000 0.490 724 G N 4.042 111.713 108.800 -1.882 0.000 2.309 724 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.286 724 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.286 724 G C 0.768 175.353 174.900 -0.526 0.000 1.002 724 G CA 0.691 45.185 45.100 -1.009 0.000 0.786 724 G HN 0.670 nan 8.290 nan 0.000 0.511 725 Q N -1.351 118.067 119.800 -0.636 0.000 2.212 725 Q HA 0.416 4.756 4.340 -0.000 0.000 0.213 725 Q C -0.386 175.303 176.000 -0.517 0.000 0.874 725 Q CA -0.024 55.463 55.803 -0.527 0.000 0.965 725 Q CB 0.292 28.649 28.738 -0.634 0.000 1.074 725 Q HN 0.463 nan 8.270 nan 0.000 0.473 726 F N -0.475 119.549 119.950 0.122 0.000 2.593 726 F HA 0.294 4.821 4.527 -0.000 0.000 0.320 726 F C 0.619 176.491 175.800 0.120 0.000 1.060 726 F CA -1.288 56.798 58.000 0.143 0.000 0.940 726 F CB 1.369 40.479 39.000 0.184 0.000 1.268 726 F HN -0.234 nan 8.300 nan 0.000 0.475 727 T N -1.628 113.108 114.554 0.302 0.000 2.909 727 T HA 0.400 4.750 4.350 -0.000 0.000 0.286 727 T C 0.988 175.761 174.700 0.121 0.000 1.002 727 T CA -0.697 61.501 62.100 0.163 0.000 1.074 727 T CB 1.297 70.233 68.868 0.113 0.000 0.984 727 T HN 0.330 nan 8.240 nan 0.000 0.495 728 V N 2.928 122.890 119.914 0.080 0.000 2.317 728 V HA -0.188 3.932 4.120 -0.000 0.000 0.251 728 V C 2.375 178.481 176.094 0.021 0.000 1.065 728 V CA 2.081 64.405 62.300 0.040 0.000 1.049 728 V CB -1.030 30.809 31.823 0.028 0.000 0.651 728 V HN 0.931 nan 8.190 nan 0.000 0.450 729 I N -0.520 120.067 120.570 0.028 0.000 2.315 729 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 729 I C 2.629 178.748 176.117 0.002 0.000 1.117 729 I CA 1.575 62.884 61.300 0.015 0.000 1.404 729 I CB -0.062 37.950 38.000 0.020 0.000 1.071 729 I HN 0.424 nan 8.210 nan 0.000 0.419 730 Q N 0.413 120.219 119.800 0.010 0.000 2.079 730 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 730 Q C 2.306 178.247 176.000 -0.100 0.000 0.974 730 Q CA 1.473 57.251 55.803 -0.042 0.000 0.840 730 Q CB -0.089 28.627 28.738 -0.037 0.000 0.898 730 Q HN 0.540 nan 8.270 nan 0.000 0.430 731 L N -0.066 121.110 121.223 -0.079 0.000 2.017 731 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 731 L C 2.343 179.168 176.870 -0.075 0.000 1.073 731 L CA 0.778 55.550 54.840 -0.114 0.000 0.745 731 L CB -0.540 41.449 42.059 -0.116 0.000 0.894 731 L HN 0.075 nan 8.230 nan 0.000 0.432 732 V N 0.436 120.325 119.914 -0.042 0.000 2.568 732 V HA -0.215 3.905 4.120 -0.000 0.000 0.253 732 V C 2.536 178.626 176.094 -0.007 0.000 1.072 732 V CA 1.850 64.140 62.300 -0.016 0.000 1.084 732 V CB -1.214 30.606 31.823 -0.005 0.000 0.676 732 V HN 0.599 nan 8.190 nan 0.000 0.469 733 G N -0.598 108.187 108.800 -0.024 0.000 2.421 733 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 733 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 733 G C 1.556 176.443 174.900 -0.022 0.000 1.143 733 G CA 0.782 45.869 45.100 -0.022 0.000 0.784 733 G HN 0.471 nan 8.290 nan 0.000 0.541 734 M N -0.031 119.544 119.600 -0.043 0.000 2.156 734 M HA 0.169 4.649 4.480 -0.000 0.000 0.264 734 M C 2.465 178.774 176.300 0.016 0.000 1.067 734 M CA 0.905 56.184 55.300 -0.035 0.000 1.131 734 M CB -0.383 32.177 32.600 -0.066 0.000 1.368 734 M HN 0.082 nan 8.290 nan 0.000 0.416 735 L N -0.463 120.776 121.223 0.028 0.000 2.083 735 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 735 L C 2.856 179.849 176.870 0.204 0.000 1.083 735 L CA 0.938 55.848 54.840 0.116 0.000 0.752 735 L CB -0.755 41.353 42.059 0.080 0.000 0.899 735 L HN 0.321 nan 8.230 nan 0.000 0.433 736 R N 0.708 121.274 120.500 0.109 0.000 2.092 736 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 736 R C 2.135 178.473 176.300 0.065 0.000 1.119 736 R CA 1.492 57.641 56.100 0.081 0.000 0.970 736 R CB -0.649 29.678 30.300 0.045 0.000 0.864 736 R HN 0.377 nan 8.270 nan 0.000 0.440 737 G N 0.913 109.745 108.800 0.052 0.000 2.418 737 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.217 737 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.217 737 G C 1.680 176.614 174.900 0.056 0.000 1.158 737 G CA 0.655 45.780 45.100 0.042 0.000 0.771 737 G HN 0.295 nan 8.290 nan 0.000 0.545 738 I N 1.407 122.028 120.570 0.085 0.000 2.202 738 I HA -0.143 4.026 4.170 -0.000 0.000 0.242 738 I C 3.303 179.443 176.117 0.038 0.000 1.091 738 I CA 0.993 62.352 61.300 0.099 0.000 1.368 738 I CB -0.247 37.875 38.000 0.203 0.000 1.058 738 I HN 0.227 nan 8.210 nan 0.000 0.410 739 A N 0.808 123.662 122.820 0.057 0.000 1.908 739 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 739 A C 2.541 180.023 177.584 -0.169 0.000 1.181 739 A CA 2.048 53.965 52.037 -0.199 0.000 0.627 739 A CB -0.916 17.964 19.000 -0.200 0.000 0.818 739 A HN 0.450 nan 8.150 nan 0.000 0.445 740 A N -0.550 122.241 122.820 -0.049 0.000 1.877 740 A HA 0.102 4.422 4.320 -0.000 0.000 0.216 740 A C 2.439 179.935 177.584 -0.147 0.000 1.186 740 A CA 1.999 54.029 52.037 -0.011 0.000 0.620 740 A CB -1.419 17.669 19.000 0.147 0.000 0.822 740 A HN 0.767 nan 8.150 nan 0.000 0.443 741 G N -1.145 107.597 108.800 -0.098 0.000 2.422 741 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 741 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 741 G C 1.471 176.218 174.900 -0.256 0.000 1.146 741 G CA 1.276 46.274 45.100 -0.169 0.000 0.769 741 G HN 0.329 nan 8.290 nan 0.000 0.547 742 M N 0.620 119.976 119.600 -0.405 0.000 2.175 742 M HA 0.068 4.548 4.480 -0.000 0.000 0.264 742 M C 2.304 178.195 176.300 -0.682 0.000 1.063 742 M CA 1.171 56.014 55.300 -0.762 0.000 1.119 742 M CB -0.729 30.942 32.600 -1.548 0.000 1.377 742 M HN 0.280 nan 8.290 nan 0.000 0.415 743 K N 0.312 120.445 120.400 -0.445 0.000 2.032 743 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 743 K C 2.002 178.525 176.600 -0.127 0.000 1.048 743 K CA 1.640 57.841 56.287 -0.144 0.000 0.927 743 K CB -1.077 31.391 32.500 -0.053 0.000 0.712 743 K HN 0.287 nan 8.250 nan 0.000 0.441 744 Y N 0.997 121.095 120.300 -0.337 0.000 2.070 744 Y HA -0.180 4.370 4.550 -0.000 0.000 0.280 744 Y C 1.754 177.530 175.900 -0.208 0.000 1.148 744 Y CA 2.238 60.140 58.100 -0.329 0.000 1.125 744 Y CB -0.353 37.720 38.460 -0.645 0.000 0.975 744 Y HN 0.059 nan 8.280 nan 0.000 0.492 745 L N -0.109 121.005 121.223 -0.182 0.000 2.079 745 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 745 L C 2.792 179.623 176.870 -0.065 0.000 1.081 745 L CA 1.256 55.983 54.840 -0.189 0.000 0.752 745 L CB -1.090 40.937 42.059 -0.053 0.000 0.896 745 L HN 0.403 nan 8.230 nan 0.000 0.433 746 A N -0.112 122.674 122.820 -0.056 0.000 1.902 746 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 746 A C 1.914 179.502 177.584 0.006 0.000 1.181 746 A CA 1.958 54.024 52.037 0.048 0.000 0.623 746 A CB -0.488 18.605 19.000 0.155 0.000 0.818 746 A HN 0.359 nan 8.150 nan 0.000 0.443 747 D N -0.331 120.026 120.400 -0.073 0.000 2.144 747 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 747 D C 1.589 177.830 176.300 -0.099 0.000 0.984 747 D CA 0.945 54.895 54.000 -0.084 0.000 0.834 747 D CB -0.289 40.438 40.800 -0.121 0.000 0.955 747 D HN 0.271 nan 8.370 nan 0.000 0.465 748 M N 0.593 120.092 119.600 -0.168 0.000 2.722 748 M HA -0.008 4.472 4.480 -0.000 0.000 0.238 748 M C -0.148 176.201 176.300 0.082 0.000 1.098 748 M CA 0.355 55.616 55.300 -0.064 0.000 1.062 748 M CB -0.752 31.830 32.600 -0.031 0.000 1.573 748 M HN 0.012 nan 8.290 nan 0.000 0.531 749 N N 0.244 118.987 118.700 0.072 0.000 2.740 749 N HA -0.261 4.479 4.740 -0.000 0.000 0.248 749 N C -0.881 174.741 175.510 0.187 0.000 1.062 749 N CA 0.624 53.737 53.050 0.105 0.000 0.704 749 N CB -1.964 36.570 38.487 0.079 0.000 0.968 749 N HN 0.472 nan 8.380 nan 0.000 0.547 750 Y N 0.184 120.536 120.300 0.086 0.000 2.334 750 Y HA 0.465 5.015 4.550 -0.000 0.000 0.336 750 Y C -0.334 175.644 175.900 0.130 0.000 0.960 750 Y CA -0.781 57.406 58.100 0.145 0.000 1.164 750 Y CB 1.135 39.742 38.460 0.244 0.000 1.155 750 Y HN -0.058 nan 8.280 nan 0.000 0.478 751 V N 7.355 127.015 119.914 -0.423 0.000 2.406 751 V HA 0.072 4.192 4.120 -0.000 0.000 0.272 751 V C 0.767 176.552 176.094 -0.514 0.000 1.043 751 V CA -0.158 61.987 62.300 -0.259 0.000 0.915 751 V CB 0.973 32.746 31.823 -0.083 0.000 0.988 751 V HN 0.974 nan 8.190 nan 0.000 0.466 752 H N 4.490 123.408 119.070 -0.254 0.000 2.307 752 H HA 0.000 4.556 4.556 -0.000 0.000 0.303 752 H C 1.731 176.981 175.328 -0.129 0.000 1.073 752 H CA 2.296 58.245 56.048 -0.165 0.000 1.338 752 H CB 0.156 29.911 29.762 -0.012 0.000 1.389 752 H HN 0.699 nan 8.280 nan 0.000 0.503 753 R N -2.690 117.888 120.500 0.131 0.000 3.746 753 R HA -0.196 4.144 4.340 -0.000 0.000 0.465 753 R C 0.553 176.968 176.300 0.192 0.000 0.725 753 R CA 0.845 57.015 56.100 0.117 0.000 1.545 753 R CB -1.943 28.118 30.300 -0.398 0.000 2.197 753 R HN 0.397 nan 8.270 nan 0.000 0.438 754 A N 0.764 123.735 122.820 0.252 0.000 2.643 754 A HA 0.377 4.697 4.320 -0.000 0.000 0.295 754 A C -0.009 177.710 177.584 0.225 0.000 1.065 754 A CA -0.494 51.665 52.037 0.203 0.000 0.986 754 A CB 0.497 19.521 19.000 0.039 0.000 1.212 754 A HN 0.086 nan 8.150 nan 0.000 0.516 755 L N 1.502 122.859 121.223 0.223 0.000 2.477 755 L HA 0.538 4.878 4.340 -0.000 0.000 0.272 755 L C 0.063 176.922 176.870 -0.018 0.000 1.157 755 L CA 0.693 55.511 54.840 -0.037 0.000 0.889 755 L CB 0.247 42.339 42.059 0.055 0.000 1.158 755 L HN 0.560 nan 8.230 nan 0.000 0.473 756 A N 4.024 126.755 122.820 -0.148 0.000 2.605 756 A HA 0.681 5.001 4.320 -0.000 0.000 0.294 756 A C 0.564 178.090 177.584 -0.097 0.000 1.062 756 A CA -0.191 51.701 52.037 -0.241 0.000 0.682 756 A CB 0.496 18.918 19.000 -0.963 0.000 1.278 756 A HN 1.087 nan 8.150 nan 0.000 0.410 757 A N 1.161 124.019 122.820 0.063 0.000 1.958 757 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 757 A C 1.966 179.554 177.584 0.006 0.000 1.178 757 A CA 2.317 54.395 52.037 0.067 0.000 0.642 757 A CB -0.685 18.407 19.000 0.153 0.000 0.816 757 A HN 1.195 nan 8.150 nan 0.000 0.453 758 R N -0.838 119.631 120.500 -0.051 0.000 2.193 758 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 758 R C 0.637 176.895 176.300 -0.070 0.000 1.110 758 R CA 1.504 57.569 56.100 -0.057 0.000 0.988 758 R CB -0.488 29.750 30.300 -0.102 0.000 0.871 758 R HN 0.378 nan 8.270 nan 0.000 0.458 759 N N 0.526 119.164 118.700 -0.103 0.000 2.268 759 N HA 0.204 4.944 4.740 -0.000 0.000 0.204 759 N C -0.419 175.044 175.510 -0.078 0.000 1.124 759 N CA 0.259 53.255 53.050 -0.088 0.000 0.838 759 N CB 0.542 38.969 38.487 -0.100 0.000 0.994 759 N HN 0.248 nan 8.380 nan 0.000 0.489 760 I N 1.141 121.678 120.570 -0.055 0.000 2.441 760 I HA 0.318 4.488 4.170 -0.000 0.000 0.295 760 I C -0.316 175.779 176.117 -0.036 0.000 0.994 760 I CA -0.655 60.619 61.300 -0.043 0.000 1.144 760 I CB 2.002 39.985 38.000 -0.029 0.000 1.314 760 I HN -0.317 nan 8.210 nan 0.000 0.445 761 L N 6.142 127.337 121.223 -0.048 0.000 2.331 761 L HA 0.676 5.016 4.340 -0.000 0.000 0.275 761 L C -0.766 176.033 176.870 -0.118 0.000 1.022 761 L CA -0.975 53.815 54.840 -0.083 0.000 0.812 761 L CB 2.030 44.037 42.059 -0.087 0.000 1.257 761 L HN 0.247 nan 8.230 nan 0.000 0.435 762 V N 0.935 120.731 119.914 -0.196 0.000 2.680 762 V HA 0.441 4.561 4.120 -0.000 0.000 0.309 762 V C -0.415 175.495 176.094 -0.308 0.000 1.052 762 V CA -0.841 61.295 62.300 -0.273 0.000 0.908 762 V CB 1.789 33.337 31.823 -0.458 0.000 1.001 762 V HN 0.930 nan 8.190 nan 0.000 0.431 763 N N 1.734 120.292 118.700 -0.236 0.000 2.725 763 N HA 0.311 5.051 4.740 -0.000 0.000 0.312 763 N C 0.958 176.372 175.510 -0.160 0.000 1.295 763 N CA -0.252 52.689 53.050 -0.180 0.000 0.914 763 N CB 0.427 38.856 38.487 -0.097 0.000 1.177 763 N HN 0.312 nan 8.380 nan 0.000 0.601 764 S N -0.666 114.994 115.700 -0.066 0.000 2.374 764 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 764 S C 0.873 175.461 174.600 -0.021 0.000 1.037 764 S CA 1.136 59.322 58.200 -0.022 0.000 1.024 764 S CB -0.628 62.587 63.200 0.024 0.000 0.861 764 S HN 0.591 nan 8.310 nan 0.000 0.456 765 N N 1.223 119.904 118.700 -0.032 0.000 2.362 765 N HA 0.254 4.994 4.740 -0.000 0.000 0.204 765 N C 0.178 175.659 175.510 -0.049 0.000 1.166 765 N CA 0.149 53.186 53.050 -0.023 0.000 0.831 765 N CB 0.100 38.575 38.487 -0.021 0.000 1.008 765 N HN 0.334 nan 8.380 nan 0.000 0.472 766 L N -1.239 119.928 121.223 -0.094 0.000 4.696 766 L HA -0.206 4.134 4.340 -0.000 0.000 0.425 766 L C -0.395 176.405 176.870 -0.118 0.000 1.115 766 L CA 0.099 54.861 54.840 -0.131 0.000 0.996 766 L CB -2.031 39.967 42.059 -0.102 0.000 2.077 766 L HN -0.093 nan 8.230 nan 0.000 0.792 767 V N 0.386 120.240 119.914 -0.100 0.000 2.521 767 V HA 0.050 4.170 4.120 -0.000 0.000 0.286 767 V C 0.959 177.001 176.094 -0.086 0.000 1.034 767 V CA 0.031 62.283 62.300 -0.079 0.000 1.045 767 V CB 1.095 32.877 31.823 -0.069 0.000 0.974 767 V HN 0.307 nan 8.190 nan 0.000 0.480 768 C N 6.095 125.357 119.300 -0.062 0.000 2.405 768 C HA 0.600 5.060 4.460 -0.000 0.000 0.365 768 C C 0.374 175.347 174.990 -0.029 0.000 1.233 768 C CA -0.910 58.078 59.018 -0.050 0.000 2.230 768 C CB 0.318 28.042 27.740 -0.027 0.000 2.443 768 C HN 0.866 nan 8.230 nan 0.000 0.556 769 K N 1.676 122.061 120.400 -0.025 0.000 2.501 769 K HA 0.532 4.852 4.320 -0.000 0.000 0.252 769 K C -1.377 175.229 176.600 0.011 0.000 0.934 769 K CA -0.596 55.693 56.287 0.003 0.000 0.797 769 K CB 1.972 34.475 32.500 0.006 0.000 1.270 769 K HN 0.381 nan 8.250 nan 0.000 0.431 770 V N 2.341 122.272 119.914 0.029 0.000 2.614 770 V HA 0.189 4.309 4.120 -0.000 0.000 0.291 770 V C 0.460 176.611 176.094 0.096 0.000 1.049 770 V CA 0.101 62.397 62.300 -0.008 0.000 1.038 770 V CB 0.968 32.762 31.823 -0.049 0.000 0.980 770 V HN 1.024 nan 8.190 nan 0.000 0.481 771 S N 2.305 117.990 115.700 -0.025 0.000 2.903 771 S HA 0.614 5.084 4.470 -0.000 0.000 0.314 771 S C -0.626 173.810 174.600 -0.273 0.000 1.177 771 S CA -0.471 57.753 58.200 0.039 0.000 0.859 771 S CB 1.832 65.080 63.200 0.081 0.000 1.265 771 S HN 0.878 nan 8.310 nan 0.000 0.584 772 D N -0.196 120.126 120.400 -0.130 0.000 4.465 772 D HA -0.143 4.497 4.640 -0.000 0.000 0.244 772 D C -1.406 174.615 176.300 -0.465 0.000 1.062 772 D CA 0.368 54.276 54.000 -0.153 0.000 1.227 772 D CB -1.054 39.702 40.800 -0.074 0.000 0.829 772 D HN 0.532 nan 8.370 nan 0.000 0.402 773 F N 1.316 121.294 119.950 0.046 0.000 2.841 773 F HA 0.355 4.882 4.527 -0.000 0.000 0.358 773 F C 1.644 177.453 175.800 0.015 0.000 1.261 773 F CA 0.039 58.063 58.000 0.039 0.000 1.233 773 F CB 0.893 39.939 39.000 0.077 0.000 1.008 773 F HN 0.251 nan 8.300 nan 0.000 0.507 798 I N 1.503 122.182 120.570 0.181 0.000 2.091 798 I HA -0.251 3.919 4.170 -0.000 0.000 0.239 798 I C 2.457 178.594 176.117 0.033 0.000 1.061 798 I CA 1.879 63.215 61.300 0.060 0.000 1.317 798 I CB -0.942 37.041 38.000 -0.028 0.000 1.031 798 I HN 0.448 nan 8.210 nan 0.000 0.401 799 R N -0.270 120.229 120.500 -0.002 0.000 2.395 799 R HA -0.162 4.178 4.340 -0.000 0.000 0.203 799 R C 1.331 177.555 176.300 -0.127 0.000 1.076 799 R CA 0.784 56.779 56.100 -0.175 0.000 1.059 799 R CB -0.480 29.654 30.300 -0.275 0.000 0.860 799 R HN 0.494 nan 8.270 nan 0.000 0.476 800 W N 0.882 122.266 121.300 0.139 0.000 2.741 800 W HA 0.219 4.878 4.660 -0.000 0.000 0.317 800 W C -0.346 176.324 176.519 0.251 0.000 1.029 800 W CA -0.236 57.241 57.345 0.219 0.000 1.511 800 W CB 0.791 30.356 29.460 0.175 0.000 1.025 800 W HN -0.087 nan 8.180 nan 0.000 0.554 801 T N 1.274 115.994 114.554 0.278 0.000 2.907 801 T HA 0.588 4.938 4.350 -0.000 0.000 0.284 801 T C 0.254 174.718 174.700 -0.394 0.000 1.004 801 T CA -0.317 61.815 62.100 0.053 0.000 1.063 801 T CB 2.306 71.186 68.868 0.020 0.000 0.992 801 T HN -0.053 nan 8.240 nan 0.000 0.483 802 A N 3.303 125.744 122.820 -0.631 0.000 2.351 802 A HA 0.500 4.820 4.320 -0.000 0.000 0.257 802 A C -1.353 175.728 177.584 -0.838 0.000 1.087 802 A CA -1.443 49.843 52.037 -1.252 0.000 0.798 802 A CB -0.173 18.359 19.000 -0.780 0.000 1.033 802 A HN 0.538 nan 8.150 nan 0.000 0.488 803 P HA -0.224 nan 4.420 nan 0.000 0.216 803 P C 0.794 177.847 177.300 -0.412 0.000 1.157 803 P CA 2.021 64.800 63.100 -0.535 0.000 0.880 803 P CB 0.099 31.540 31.700 -0.432 0.000 0.791 804 E N -0.128 119.891 120.200 -0.302 0.000 2.085 804 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 804 E C 2.114 178.563 176.600 -0.252 0.000 0.994 804 E CA 1.632 57.967 56.400 -0.109 0.000 0.801 804 E CB -1.469 28.207 29.700 -0.040 0.000 0.743 804 E HN 0.202 nan 8.360 nan 0.000 0.453 805 A N 0.662 123.207 122.820 -0.457 0.000 1.969 805 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 805 A C 2.245 179.496 177.584 -0.556 0.000 1.169 805 A CA 1.009 52.590 52.037 -0.760 0.000 0.635 805 A CB -0.532 17.672 19.000 -1.326 0.000 0.810 805 A HN 0.200 nan 8.150 nan 0.000 0.445 806 I N -0.632 119.673 120.570 -0.441 0.000 2.233 806 I HA -0.198 3.971 4.170 -0.000 0.000 0.243 806 I C 2.480 178.393 176.117 -0.341 0.000 1.093 806 I CA 1.011 62.120 61.300 -0.318 0.000 1.380 806 I CB -0.274 37.545 38.000 -0.301 0.000 1.067 806 I HN 0.317 nan 8.210 nan 0.000 0.413 807 Q N -0.053 119.430 119.800 -0.527 0.000 2.212 807 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 807 Q C 0.841 176.377 176.000 -0.773 0.000 0.950 807 Q CA 1.369 56.715 55.803 -0.762 0.000 0.863 807 Q CB -0.031 27.980 28.738 -1.211 0.000 0.944 807 Q HN 0.612 nan 8.270 nan 0.000 0.465 808 Y N -0.556 119.671 120.300 -0.121 0.000 2.675 808 Y HA 0.401 4.951 4.550 -0.000 0.000 0.248 808 Y C -0.047 175.810 175.900 -0.072 0.000 1.161 808 Y CA -0.717 57.332 58.100 -0.084 0.000 1.203 808 Y CB 0.421 38.830 38.460 -0.085 0.000 1.262 808 Y HN -0.055 nan 8.280 nan 0.000 0.544 809 R N 0.438 120.919 120.500 -0.031 0.000 3.516 809 R HA -0.173 4.167 4.340 -0.000 0.000 0.271 809 R C -0.882 175.441 176.300 0.039 0.000 1.098 809 R CA 0.357 56.473 56.100 0.027 0.000 0.732 809 R CB -1.220 29.175 30.300 0.159 0.000 1.152 809 R HN 0.084 nan 8.270 nan 0.000 0.455 810 K N 1.233 121.570 120.400 -0.105 0.000 2.231 810 K HA 0.210 4.530 4.320 -0.000 0.000 0.255 810 K C -0.289 176.225 176.600 -0.144 0.000 1.108 810 K CA 0.022 56.283 56.287 -0.042 0.000 0.997 810 K CB -0.050 32.443 32.500 -0.012 0.000 1.549 810 K HN 0.021 nan 8.250 nan 0.000 0.419 811 F N 1.273 121.232 119.950 0.015 0.000 2.411 811 F HA 0.199 4.726 4.527 -0.000 0.000 0.350 811 F C 1.312 177.124 175.800 0.021 0.000 1.114 811 F CA -0.044 57.965 58.000 0.015 0.000 1.135 811 F CB 1.149 40.150 39.000 0.002 0.000 1.120 811 F HN 0.294 nan 8.300 nan 0.000 0.495 812 T N -1.801 112.864 114.554 0.184 0.000 2.787 812 T HA 0.254 4.604 4.350 -0.000 0.000 0.297 812 T C 0.648 175.445 174.700 0.162 0.000 1.221 812 T CA -0.798 61.385 62.100 0.137 0.000 1.006 812 T CB 1.364 70.282 68.868 0.084 0.000 1.328 812 T HN 0.226 nan 8.240 nan 0.000 0.509 813 S N 0.135 115.926 115.700 0.152 0.000 2.419 813 S HA -0.016 4.454 4.470 -0.000 0.000 0.233 813 S C 2.315 177.010 174.600 0.158 0.000 1.016 813 S CA 1.118 59.449 58.200 0.218 0.000 0.974 813 S CB -0.828 62.500 63.200 0.214 0.000 0.786 813 S HN 0.878 nan 8.310 nan 0.000 0.492 814 A N 1.646 124.520 122.820 0.089 0.000 1.969 814 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 814 A C 2.310 179.965 177.584 0.118 0.000 1.169 814 A CA 1.677 53.742 52.037 0.047 0.000 0.635 814 A CB -0.690 18.336 19.000 0.043 0.000 0.810 814 A HN 0.610 nan 8.150 nan 0.000 0.445 815 S N -0.214 115.571 115.700 0.141 0.000 2.414 815 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 815 S C 1.312 176.094 174.600 0.303 0.000 1.022 815 S CA 1.121 59.420 58.200 0.165 0.000 0.958 815 S CB -0.349 62.866 63.200 0.025 0.000 0.797 815 S HN 0.454 nan 8.310 nan 0.000 0.493 816 D N 1.581 122.178 120.400 0.327 0.000 2.178 816 D HA 0.005 4.645 4.640 -0.000 0.000 0.202 816 D C 2.017 178.622 176.300 0.508 0.000 0.974 816 D CA 0.695 54.968 54.000 0.454 0.000 0.841 816 D CB -0.311 40.809 40.800 0.534 0.000 0.953 816 D HN 0.319 nan 8.370 nan 0.000 0.478 817 V N 0.763 120.791 119.914 0.190 0.000 2.358 817 V HA -0.177 3.942 4.120 -0.000 0.000 0.246 817 V C 2.176 178.426 176.094 0.259 0.000 1.047 817 V CA 1.087 63.338 62.300 -0.081 0.000 1.035 817 V CB -0.410 31.145 31.823 -0.447 0.000 0.658 817 V HN 0.390 nan 8.190 nan 0.000 0.452 818 W N 1.300 122.702 121.300 0.169 0.000 2.318 818 W HA -0.230 4.430 4.660 -0.000 0.000 0.313 818 W C 2.473 179.226 176.519 0.390 0.000 1.221 818 W CA 2.248 59.773 57.345 0.301 0.000 1.266 818 W CB -0.607 28.984 29.460 0.218 0.000 1.150 818 W HN 0.352 nan 8.180 nan 0.000 0.496 819 S N 0.033 116.136 115.700 0.673 0.000 2.356 819 S HA -0.287 4.183 4.470 -0.000 0.000 0.223 819 S C 1.518 176.411 174.600 0.488 0.000 1.032 819 S CA 1.677 60.241 58.200 0.607 0.000 1.005 819 S CB -1.327 62.189 63.200 0.526 0.000 0.867 819 S HN 0.409 nan 8.310 nan 0.000 0.449 820 Y N 2.697 123.214 120.300 0.362 0.000 2.193 820 Y HA -0.174 4.376 4.550 -0.000 0.000 0.285 820 Y C 2.345 178.357 175.900 0.187 0.000 1.166 820 Y CA 1.197 59.471 58.100 0.290 0.000 1.181 820 Y CB -0.974 37.715 38.460 0.382 0.000 0.976 820 Y HN 0.220 nan 8.280 nan 0.000 0.520 821 G N 0.632 109.508 108.800 0.126 0.000 2.421 821 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 821 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 821 G C 1.597 176.622 174.900 0.209 0.000 1.171 821 G CA 1.214 46.236 45.100 -0.130 0.000 0.775 821 G HN 0.393 nan 8.290 nan 0.000 0.543 822 I N 1.020 121.870 120.570 0.467 0.000 2.226 822 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 822 I C 2.995 179.281 176.117 0.282 0.000 1.100 822 I CA 0.754 62.255 61.300 0.335 0.000 1.374 822 I CB -1.166 36.915 38.000 0.135 0.000 1.057 822 I HN 0.035 nan 8.210 nan 0.000 0.413 823 V N 0.492 120.534 119.914 0.214 0.000 2.469 823 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 823 V C 2.620 178.685 176.094 -0.048 0.000 1.064 823 V CA 1.589 63.953 62.300 0.107 0.000 1.066 823 V CB -0.568 31.250 31.823 -0.008 0.000 0.667 823 V HN 0.368 nan 8.190 nan 0.000 0.461 824 M N -1.830 117.660 119.600 -0.184 0.000 2.117 824 M HA -0.210 4.270 4.480 -0.000 0.000 0.262 824 M C 2.069 178.352 176.300 -0.029 0.000 1.065 824 M CA 2.171 57.351 55.300 -0.200 0.000 1.114 824 M CB -0.366 32.066 32.600 -0.280 0.000 1.361 824 M HN 0.562 nan 8.290 nan 0.000 0.408 825 W N 1.489 122.753 121.300 -0.059 0.000 2.402 825 W HA -0.150 4.510 4.660 -0.000 0.000 0.286 825 W C 1.940 178.427 176.519 -0.053 0.000 1.221 825 W CA 1.471 58.805 57.345 -0.019 0.000 1.257 825 W CB 0.026 29.508 29.460 0.038 0.000 1.120 825 W HN 0.210 nan 8.180 nan 0.000 0.551 826 E N -0.662 119.627 120.200 0.148 0.000 2.107 826 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 826 E C 2.094 178.625 176.600 -0.115 0.000 0.982 826 E CA 1.576 58.007 56.400 0.052 0.000 0.809 826 E CB -0.365 29.464 29.700 0.215 0.000 0.756 826 E HN 0.124 nan 8.360 nan 0.000 0.459 827 V N 1.249 121.086 119.914 -0.128 0.000 2.307 827 V HA -0.231 3.888 4.120 -0.000 0.000 0.245 827 V C 2.132 177.999 176.094 -0.379 0.000 1.045 827 V CA 1.264 63.435 62.300 -0.214 0.000 1.024 827 V CB -0.258 31.464 31.823 -0.169 0.000 0.651 827 V HN 0.341 nan 8.190 nan 0.000 0.449 828 M N -0.535 118.865 119.600 -0.333 0.000 2.557 828 M HA 0.027 4.507 4.480 -0.000 0.000 0.259 828 M C 1.831 177.912 176.300 -0.365 0.000 1.086 828 M CA 1.028 56.123 55.300 -0.342 0.000 1.096 828 M CB -0.978 31.477 32.600 -0.242 0.000 1.424 828 M HN 0.275 nan 8.290 nan 0.000 0.488 829 S N -1.509 113.918 115.700 -0.455 0.000 2.540 829 S HA 0.146 4.616 4.470 -0.000 0.000 0.218 829 S C -0.493 174.061 174.600 -0.078 0.000 0.977 829 S CA -0.424 57.536 58.200 -0.400 0.000 0.918 829 S CB -0.095 62.555 63.200 -0.917 0.000 0.806 829 S HN 0.461 nan 8.310 nan 0.000 0.496 830 Y N 0.949 121.167 120.300 -0.137 0.000 3.057 830 Y HA -0.203 4.347 4.550 -0.000 0.000 0.192 830 Y C 1.061 176.944 175.900 -0.029 0.000 1.448 830 Y CA 0.610 58.675 58.100 -0.057 0.000 1.065 830 Y CB -1.965 36.460 38.460 -0.058 0.000 1.369 830 Y HN 0.394 nan 8.280 nan 0.000 0.460 831 G N 0.415 109.255 108.800 0.066 0.000 2.246 831 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.273 831 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.273 831 G C -0.118 174.860 174.900 0.130 0.000 1.055 831 G CA 0.277 45.445 45.100 0.114 0.000 0.851 831 G HN 0.614 nan 8.290 nan 0.000 0.500 832 E N -0.199 120.053 120.200 0.086 0.000 2.313 832 E HA 0.531 4.881 4.350 -0.000 0.000 0.272 832 E C 0.845 177.601 176.600 0.261 0.000 1.038 832 E CA -1.095 55.398 56.400 0.155 0.000 0.863 832 E CB 0.433 30.178 29.700 0.076 0.000 1.060 832 E HN 0.393 nan 8.360 nan 0.000 0.402 833 R N 4.729 125.372 120.500 0.238 0.000 2.421 833 R HA 0.161 4.501 4.340 -0.000 0.000 0.305 833 R C -2.087 174.172 176.300 -0.067 0.000 1.039 833 R CA -1.406 54.787 56.100 0.156 0.000 1.003 833 R CB 0.131 30.527 30.300 0.161 0.000 0.959 833 R HN 0.377 nan 8.270 nan 0.000 0.427 834 P HA -0.075 nan 4.420 nan 0.000 0.262 834 P C -1.028 175.790 177.300 -0.803 0.000 1.182 834 P CA 0.500 63.069 63.100 -0.884 0.000 0.761 834 P CB 0.103 31.238 31.700 -0.942 0.000 0.795 835 Y N 0.362 119.919 120.300 -1.238 0.000 4.798 835 Y HA -0.332 4.218 4.550 -0.000 0.000 0.237 835 Y C 1.283 177.035 175.900 -0.247 0.000 1.017 835 Y CA 1.055 58.702 58.100 -0.755 0.000 2.010 835 Y CB -2.788 35.411 38.460 -0.435 0.000 1.582 835 Y HN 0.473 nan 8.280 nan 0.000 0.621 836 W N -0.487 120.812 121.300 -0.002 0.000 2.047 836 W HA -0.441 4.219 4.660 -0.000 0.000 0.283 836 W C 1.732 178.285 176.519 0.057 0.000 1.201 836 W CA 1.836 59.222 57.345 0.068 0.000 1.140 836 W CB -1.742 27.764 29.460 0.076 0.000 0.885 836 W HN 0.371 nan 8.180 nan 0.000 0.538 837 D N 0.873 121.493 120.400 0.366 0.000 2.336 837 D HA 0.126 4.766 4.640 -0.000 0.000 0.229 837 D C 0.954 177.334 176.300 0.133 0.000 1.061 837 D CA 0.538 54.653 54.000 0.191 0.000 0.875 837 D CB -0.385 40.499 40.800 0.140 0.000 0.904 837 D HN 0.073 nan 8.370 nan 0.000 0.525 838 M N 1.172 120.865 119.600 0.156 0.000 2.252 838 M HA 0.107 4.587 4.480 -0.000 0.000 0.333 838 M C 0.795 177.106 176.300 0.017 0.000 1.111 838 M CA 0.067 55.409 55.300 0.071 0.000 1.140 838 M CB 0.804 33.444 32.600 0.066 0.000 1.538 838 M HN 0.087 nan 8.290 nan 0.000 0.448 839 T N -1.439 113.104 114.554 -0.019 0.000 2.816 839 T HA 0.208 4.558 4.350 -0.000 0.000 0.282 839 T C 0.780 175.433 174.700 -0.079 0.000 0.993 839 T CA -0.644 61.437 62.100 -0.032 0.000 0.994 839 T CB 0.603 69.452 68.868 -0.031 0.000 1.025 839 T HN 0.707 nan 8.240 nan 0.000 0.529 840 N N 0.029 118.688 118.700 -0.070 0.000 2.104 840 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 840 N C 1.964 177.396 175.510 -0.131 0.000 1.024 840 N CA 1.015 54.004 53.050 -0.102 0.000 0.853 840 N CB -0.172 38.279 38.487 -0.060 0.000 1.008 840 N HN 0.600 nan 8.380 nan 0.000 0.424 841 Q N 1.314 121.054 119.800 -0.099 0.000 2.167 841 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 841 Q C 1.082 177.010 176.000 -0.120 0.000 0.970 841 Q CA 1.381 57.123 55.803 -0.102 0.000 0.855 841 Q CB -0.013 28.681 28.738 -0.073 0.000 0.911 841 Q HN 0.260 nan 8.270 nan 0.000 0.438 842 D N -0.978 119.351 120.400 -0.118 0.000 2.117 842 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 842 D C 1.821 178.004 176.300 -0.194 0.000 0.987 842 D CA 1.260 55.182 54.000 -0.130 0.000 0.829 842 D CB -0.025 40.714 40.800 -0.102 0.000 0.961 842 D HN 0.154 nan 8.370 nan 0.000 0.460 843 V N 1.571 121.323 119.914 -0.270 0.000 2.237 843 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 843 V C 2.631 178.517 176.094 -0.345 0.000 1.046 843 V CA 1.181 63.198 62.300 -0.471 0.000 1.007 843 V CB -0.431 30.971 31.823 -0.702 0.000 0.638 843 V HN 0.175 nan 8.190 nan 0.000 0.445 844 I N 0.619 121.028 120.570 -0.269 0.000 2.194 844 I HA -0.288 3.882 4.170 -0.000 0.000 0.246 844 I C 2.434 178.461 176.117 -0.150 0.000 1.093 844 I CA 1.664 62.840 61.300 -0.207 0.000 1.355 844 I CB -0.575 37.318 38.000 -0.179 0.000 1.046 844 I HN 0.413 nan 8.210 nan 0.000 0.413 845 N N 1.103 119.724 118.700 -0.132 0.000 2.084 845 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 845 N C 1.945 177.414 175.510 -0.070 0.000 1.030 845 N CA 1.655 54.650 53.050 -0.093 0.000 0.849 845 N CB -0.455 37.979 38.487 -0.087 0.000 1.012 845 N HN 0.363 nan 8.380 nan 0.000 0.423 846 A N 1.974 124.737 122.820 -0.095 0.000 1.865 846 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 846 A C 2.152 179.798 177.584 0.102 0.000 1.191 846 A CA 1.128 53.140 52.037 -0.043 0.000 0.623 846 A CB -0.580 18.320 19.000 -0.167 0.000 0.826 846 A HN 0.129 nan 8.150 nan 0.000 0.444 847 I N -0.022 120.579 120.570 0.052 0.000 2.208 847 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 847 I C 2.391 178.545 176.117 0.063 0.000 1.097 847 I CA 1.342 62.697 61.300 0.092 0.000 1.363 847 I CB -1.448 36.563 38.000 0.018 0.000 1.051 847 I HN 0.350 nan 8.210 nan 0.000 0.413 848 E N 0.534 120.734 120.200 0.001 0.000 2.153 848 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 848 E C 1.569 178.186 176.600 0.029 0.000 0.988 848 E CA 0.933 57.331 56.400 -0.004 0.000 0.811 848 E CB -0.007 29.671 29.700 -0.035 0.000 0.746 848 E HN 0.368 nan 8.360 nan 0.000 0.466 849 Q N 0.613 120.442 119.800 0.047 0.000 2.228 849 Q HA 0.041 4.381 4.340 -0.000 0.000 0.211 849 Q C -0.759 175.304 176.000 0.105 0.000 0.890 849 Q CA 0.040 55.881 55.803 0.064 0.000 0.953 849 Q CB -0.032 28.737 28.738 0.050 0.000 1.053 849 Q HN 0.101 nan 8.270 nan 0.000 0.471 850 D N -0.876 119.593 120.400 0.115 0.000 2.945 850 D HA -0.292 4.348 4.640 -0.000 0.000 0.225 850 D C -0.723 175.667 176.300 0.151 0.000 1.158 850 D CA 0.581 54.656 54.000 0.126 0.000 0.805 850 D CB -1.283 39.575 40.800 0.098 0.000 1.098 850 D HN 0.451 nan 8.370 nan 0.000 0.426 851 Y N 1.083 121.418 120.300 0.059 0.000 2.304 851 Y HA 0.423 4.973 4.550 -0.000 0.000 0.327 851 Y C 0.311 176.247 175.900 0.060 0.000 1.209 851 Y CA 0.046 58.182 58.100 0.061 0.000 1.299 851 Y CB 0.720 39.211 38.460 0.050 0.000 1.249 851 Y HN -0.160 nan 8.280 nan 0.000 0.519 852 R N 5.821 125.699 120.500 -1.036 0.000 2.604 852 R HA 0.337 4.677 4.340 -0.000 0.000 0.281 852 R C -1.376 174.339 176.300 -0.976 0.000 1.020 852 R CA -1.076 54.561 56.100 -0.773 0.000 0.899 852 R CB 1.622 31.818 30.300 -0.173 0.000 1.205 852 R HN 0.856 nan 8.270 nan 0.000 0.450 853 L N 3.918 124.660 121.223 -0.802 0.000 2.559 853 L HA 0.065 4.405 4.340 -0.000 0.000 0.282 853 L C -1.742 175.133 176.870 0.009 0.000 1.232 853 L CA -0.975 53.520 54.840 -0.574 0.000 0.885 853 L CB -0.069 41.246 42.059 -1.240 0.000 1.131 853 L HN 0.175 nan 8.230 nan 0.000 0.498 854 P HA 0.165 nan 4.420 nan 0.000 0.272 854 P C -2.508 174.908 177.300 0.192 0.000 1.240 854 P CA -1.170 62.046 63.100 0.192 0.000 0.791 854 P CB 0.102 31.964 31.700 0.271 0.000 0.978 855 P HA 0.202 nan 4.420 nan 0.000 0.271 855 P C -2.236 175.073 177.300 0.014 0.000 1.220 855 P CA -0.759 62.186 63.100 -0.259 0.000 0.768 855 P CB -0.687 30.733 31.700 -0.466 0.000 0.848 856 P HA 0.091 nan 4.420 nan 0.000 0.274 856 P C -0.021 177.258 177.300 -0.035 0.000 1.264 856 P CA -0.202 62.846 63.100 -0.087 0.000 0.795 856 P CB 0.339 31.849 31.700 -0.316 0.000 1.064 857 M N 1.522 121.108 119.600 -0.024 0.000 2.217 857 M HA 0.009 4.489 4.480 -0.000 0.000 0.352 857 M C -0.189 176.112 176.300 0.001 0.000 1.376 857 M CA 0.665 55.965 55.300 -0.001 0.000 1.107 857 M CB -0.296 32.310 32.600 0.010 0.000 1.723 857 M HN 0.387 nan 8.290 nan 0.000 0.461 858 D N 1.931 122.332 120.400 0.001 0.000 2.945 858 D HA -0.184 4.456 4.640 -0.000 0.000 0.225 858 D C -0.446 175.855 176.300 0.003 0.000 1.158 858 D CA 0.564 54.569 54.000 0.007 0.000 0.805 858 D CB -1.670 39.143 40.800 0.022 0.000 1.098 858 D HN 0.679 nan 8.370 nan 0.000 0.426 859 C N 1.505 120.797 119.300 -0.013 0.000 2.325 859 C HA 0.411 4.871 4.460 -0.000 0.000 0.347 859 C C -2.018 172.970 174.990 -0.004 0.000 1.263 859 C CA -1.594 57.413 59.018 -0.019 0.000 1.806 859 C CB 0.132 27.848 27.740 -0.039 0.000 2.405 859 C HN -0.023 nan 8.230 nan 0.000 0.537 860 P HA 0.031 nan 4.420 nan 0.000 0.264 860 P C 0.835 178.151 177.300 0.028 0.000 1.193 860 P CA 0.493 63.599 63.100 0.010 0.000 0.763 860 P CB 0.709 32.412 31.700 0.006 0.000 0.810 861 S N 3.560 119.280 115.700 0.032 0.000 2.387 861 S HA -0.281 4.189 4.470 -0.000 0.000 0.230 861 S C 1.905 176.539 174.600 0.057 0.000 1.035 861 S CA 1.277 59.515 58.200 0.064 0.000 1.014 861 S CB -1.248 61.980 63.200 0.047 0.000 0.836 861 S HN 0.469 nan 8.310 nan 0.000 0.466 862 A N 2.043 124.876 122.820 0.021 0.000 1.908 862 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 862 A C 2.347 179.919 177.584 -0.021 0.000 1.181 862 A CA 1.554 53.589 52.037 -0.004 0.000 0.627 862 A CB -0.857 18.139 19.000 -0.007 0.000 0.818 862 A HN 0.550 nan 8.150 nan 0.000 0.445 863 L N -1.592 119.626 121.223 -0.008 0.000 2.093 863 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 863 L C 2.712 179.549 176.870 -0.055 0.000 1.085 863 L CA 1.581 56.402 54.840 -0.032 0.000 0.755 863 L CB -0.641 41.404 42.059 -0.023 0.000 0.904 863 L HN 0.657 nan 8.230 nan 0.000 0.435 864 H N -0.183 118.832 119.070 -0.092 0.000 2.389 864 H HA -0.211 4.345 4.556 -0.000 0.000 0.299 864 H C 2.228 177.458 175.328 -0.163 0.000 1.081 864 H CA 1.699 57.682 56.048 -0.107 0.000 1.345 864 H CB 0.392 30.136 29.762 -0.031 0.000 1.393 864 H HN 0.252 nan 8.280 nan 0.000 0.520 865 Q N 1.012 120.692 119.800 -0.200 0.000 2.135 865 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 865 Q C 2.411 178.227 176.000 -0.306 0.000 0.981 865 Q CA 1.329 56.983 55.803 -0.248 0.000 0.856 865 Q CB -0.563 28.113 28.738 -0.103 0.000 0.902 865 Q HN 0.472 nan 8.270 nan 0.000 0.425 866 L N -0.627 120.441 121.223 -0.258 0.000 2.141 866 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 866 L C 1.980 178.583 176.870 -0.444 0.000 1.094 866 L CA 1.649 56.336 54.840 -0.256 0.000 0.763 866 L CB -0.340 41.628 42.059 -0.151 0.000 0.908 866 L HN 0.325 nan 8.230 nan 0.000 0.437 867 M N -1.391 117.828 119.600 -0.634 0.000 2.099 867 M HA -0.211 4.269 4.480 -0.000 0.000 0.262 867 M C 2.155 177.583 176.300 -1.454 0.000 1.067 867 M CA 1.778 56.352 55.300 -1.209 0.000 1.124 867 M CB -0.486 31.361 32.600 -1.255 0.000 1.353 867 M HN 0.232 nan 8.290 nan 0.000 0.410 868 L N -0.073 120.594 121.223 -0.927 0.000 2.127 868 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 868 L C 1.971 178.622 176.870 -0.366 0.000 1.089 868 L CA 0.922 55.456 54.840 -0.509 0.000 0.757 868 L CB -1.003 40.843 42.059 -0.354 0.000 0.899 868 L HN 0.335 nan 8.230 nan 0.000 0.434 869 D N -0.221 119.957 120.400 -0.370 0.000 2.117 869 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 869 D C 2.219 178.380 176.300 -0.231 0.000 0.987 869 D CA 1.416 55.277 54.000 -0.231 0.000 0.829 869 D CB -0.208 40.474 40.800 -0.196 0.000 0.961 869 D HN 0.415 nan 8.370 nan 0.000 0.460 870 C N 0.316 119.373 119.300 -0.405 0.000 2.448 870 C HA -0.080 4.380 4.460 -0.000 0.000 0.280 870 C C 1.417 176.250 174.990 -0.263 0.000 1.398 870 C CA -0.307 58.510 59.018 -0.336 0.000 1.774 870 C CB -0.898 26.583 27.740 -0.433 0.000 1.888 870 C HN 0.413 nan 8.230 nan 0.000 0.519 871 W N 1.089 122.097 121.300 -0.486 0.000 3.213 871 W HA 0.327 4.987 4.660 -0.000 0.000 0.430 871 W C 0.306 176.687 176.519 -0.230 0.000 0.975 871 W CA -0.681 56.114 57.345 -0.917 0.000 2.015 871 W CB -1.181 27.616 29.460 -1.106 0.000 1.047 871 W HN 0.355 nan 8.180 nan 0.000 0.797 872 Q N 0.914 120.835 119.800 0.203 0.000 2.296 872 Q HA 0.139 4.479 4.340 -0.000 0.000 0.262 872 Q C 1.723 177.942 176.000 0.364 0.000 0.981 872 Q CA 0.330 56.278 55.803 0.242 0.000 0.905 872 Q CB 1.207 30.047 28.738 0.171 0.000 1.186 872 Q HN 0.366 nan 8.270 nan 0.000 0.399 873 K N 3.419 124.001 120.400 0.302 0.000 2.032 873 K HA -0.228 4.092 4.320 -0.000 0.000 0.218 873 K C 0.605 177.273 176.600 0.114 0.000 1.054 873 K CA 2.223 58.638 56.287 0.213 0.000 0.941 873 K CB -0.734 31.842 32.500 0.127 0.000 0.720 873 K HN 0.741 nan 8.250 nan 0.000 0.449 874 D N -0.235 120.195 120.400 0.049 0.000 2.339 874 D HA 0.090 4.730 4.640 -0.000 0.000 0.256 874 D C 1.432 177.725 176.300 -0.012 0.000 1.214 874 D CA -0.129 53.828 54.000 -0.071 0.000 0.877 874 D CB 0.890 41.496 40.800 -0.323 0.000 1.111 874 D HN 0.443 nan 8.370 nan 0.000 0.478 875 R N 3.627 124.127 120.500 0.001 0.000 2.103 875 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 875 R C 0.955 177.273 176.300 0.030 0.000 1.142 875 R CA 1.106 57.230 56.100 0.041 0.000 0.960 875 R CB -0.539 29.771 30.300 0.017 0.000 0.858 875 R HN 0.347 nan 8.270 nan 0.000 0.439 876 N N 0.890 119.578 118.700 -0.020 0.000 2.289 876 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 876 N C 1.097 176.690 175.510 0.140 0.000 1.016 876 N CA 1.310 54.374 53.050 0.024 0.000 0.872 876 N CB -0.336 38.146 38.487 -0.008 0.000 0.973 876 N HN 0.628 nan 8.380 nan 0.000 0.433 877 H N -0.176 118.905 119.070 0.019 0.000 2.539 877 H HA 0.190 4.746 4.556 -0.000 0.000 0.267 877 H C 0.328 175.655 175.328 -0.001 0.000 0.982 877 H CA -0.324 55.730 56.048 0.010 0.000 1.146 877 H CB 0.496 30.269 29.762 0.019 0.000 1.382 877 H HN 0.019 nan 8.280 nan 0.000 0.577 878 R N 1.538 122.106 120.500 0.114 0.000 2.500 878 R HA 0.191 4.531 4.340 -0.000 0.000 0.275 878 R C -2.467 173.816 176.300 -0.028 0.000 1.051 878 R CA -1.885 54.236 56.100 0.036 0.000 1.088 878 R CB 0.336 30.662 30.300 0.042 0.000 1.063 878 R HN 0.038 nan 8.270 nan 0.000 0.511 879 P HA 0.053 nan 4.420 nan 0.000 0.271 879 P C -0.912 176.284 177.300 -0.173 0.000 1.218 879 P CA -0.052 62.983 63.100 -0.108 0.000 0.780 879 P CB 0.630 32.257 31.700 -0.122 0.000 0.901 880 K N 1.673 121.990 120.400 -0.138 0.000 2.098 880 K HA 0.257 4.576 4.320 -0.000 0.000 0.261 880 K C 0.691 177.194 176.600 -0.162 0.000 0.987 880 K CA -0.455 55.735 56.287 -0.162 0.000 0.916 880 K CB 0.286 32.756 32.500 -0.050 0.000 1.039 880 K HN 0.268 nan 8.250 nan 0.000 0.455 881 F N 1.096 120.997 119.950 -0.082 0.000 2.236 881 F HA -0.188 4.339 4.527 -0.000 0.000 0.302 881 F C 2.175 177.904 175.800 -0.118 0.000 1.073 881 F CA 1.750 59.663 58.000 -0.146 0.000 1.336 881 F CB -0.677 38.240 39.000 -0.138 0.000 1.040 881 F HN 0.874 nan 8.300 nan 0.000 0.507 882 G N -0.845 108.010 108.800 0.092 0.000 2.404 882 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 882 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 882 G C 1.491 176.398 174.900 0.012 0.000 1.174 882 G CA 0.452 45.578 45.100 0.044 0.000 0.780 882 G HN 0.370 nan 8.290 nan 0.000 0.537 883 Q N -0.136 119.657 119.800 -0.010 0.000 2.119 883 Q HA 0.070 4.410 4.340 -0.000 0.000 0.201 883 Q C 2.540 178.519 176.000 -0.036 0.000 0.972 883 Q CA 0.706 56.494 55.803 -0.026 0.000 0.847 883 Q CB -0.171 28.543 28.738 -0.041 0.000 0.903 883 Q HN 0.490 nan 8.270 nan 0.000 0.433 884 I N 0.326 120.862 120.570 -0.055 0.000 2.226 884 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 884 I C 2.173 178.271 176.117 -0.031 0.000 1.100 884 I CA 0.951 62.211 61.300 -0.067 0.000 1.374 884 I CB -0.251 37.657 38.000 -0.154 0.000 1.057 884 I HN 0.050 nan 8.210 nan 0.000 0.413 885 V N 1.132 121.035 119.914 -0.019 0.000 2.343 885 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 885 V C 2.105 178.202 176.094 0.004 0.000 1.051 885 V CA 1.855 64.155 62.300 -0.001 0.000 1.036 885 V CB -0.860 30.968 31.823 0.008 0.000 0.654 885 V HN 0.466 nan 8.190 nan 0.000 0.451 886 N N 0.091 118.791 118.700 -0.000 0.000 2.244 886 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 886 N C 1.896 177.404 175.510 -0.004 0.000 1.016 886 N CA 1.841 54.891 53.050 -0.000 0.000 0.866 886 N CB -0.444 38.041 38.487 -0.003 0.000 0.980 886 N HN 0.478 nan 8.380 nan 0.000 0.430 887 T N 1.692 116.240 114.554 -0.009 0.000 2.812 887 T HA 0.063 4.412 4.350 -0.000 0.000 0.264 887 T C 2.153 176.852 174.700 -0.001 0.000 1.042 887 T CA 0.475 62.568 62.100 -0.011 0.000 1.140 887 T CB -0.115 68.740 68.868 -0.022 0.000 0.870 887 T HN 0.126 nan 8.240 nan 0.000 0.445 888 L N 0.839 122.067 121.223 0.009 0.000 2.093 888 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 888 L C 2.439 179.317 176.870 0.014 0.000 1.085 888 L CA 1.055 55.907 54.840 0.020 0.000 0.755 888 L CB -0.455 41.629 42.059 0.041 0.000 0.904 888 L HN 0.174 nan 8.230 nan 0.000 0.435 889 D N 0.047 120.454 120.400 0.011 0.000 2.117 889 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 889 D C 2.079 178.382 176.300 0.005 0.000 0.982 889 D CA 1.043 55.048 54.000 0.009 0.000 0.828 889 D CB 0.031 40.836 40.800 0.009 0.000 0.967 889 D HN 0.174 nan 8.370 nan 0.000 0.464 890 K N 0.011 120.412 120.400 0.003 0.000 2.280 890 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 890 K C 2.007 178.607 176.600 0.000 0.000 1.047 890 K CA 0.597 56.884 56.287 0.000 0.000 0.942 890 K CB 0.084 32.582 32.500 -0.003 0.000 0.739 890 K HN 0.104 nan 8.250 nan 0.000 0.457 891 M N -0.200 119.401 119.600 0.002 0.000 2.334 891 M HA -0.024 4.455 4.480 -0.000 0.000 0.266 891 M C 1.840 178.143 176.300 0.004 0.000 1.082 891 M CA 1.003 56.304 55.300 0.002 0.000 1.141 891 M CB 0.072 32.673 32.600 0.002 0.000 1.380 891 M HN 0.095 nan 8.290 nan 0.000 0.440 892 I N 0.540 121.113 120.570 0.005 0.000 2.353 892 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 892 I C 2.157 178.277 176.117 0.005 0.000 1.119 892 I CA 1.126 62.430 61.300 0.006 0.000 1.417 892 I CB -0.321 37.683 38.000 0.007 0.000 1.078 892 I HN 0.340 nan 8.210 nan 0.000 0.421 893 R N 0.673 121.175 120.500 0.004 0.000 2.363 893 R HA 0.139 4.479 4.340 -0.000 0.000 0.236 893 R C -0.257 176.045 176.300 0.003 0.000 0.966 893 R CA 0.258 56.360 56.100 0.004 0.000 1.100 893 R CB -0.287 30.015 30.300 0.003 0.000 1.125 893 R HN 0.233 nan 8.270 nan 0.000 0.514 894 N N 0.543 119.245 118.700 0.003 0.000 2.679 894 N HA 0.118 4.858 4.740 -0.000 0.000 0.240 894 N C -2.511 173.002 175.510 0.004 0.000 1.537 894 N CA -0.984 52.068 53.050 0.003 0.000 0.793 894 N CB 1.815 40.303 38.487 0.001 0.000 1.391 894 N HN -0.034 nan 8.380 nan 0.000 0.524 895 P HA -0.095 nan 4.420 nan 0.000 0.220 895 P C 1.156 178.460 177.300 0.006 0.000 1.144 895 P CA 1.093 64.197 63.100 0.007 0.000 0.800 895 P CB 0.428 32.133 31.700 0.009 0.000 0.772 896 N N -0.836 117.867 118.700 0.005 0.000 2.244 896 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 896 N C 1.712 177.224 175.510 0.004 0.000 1.016 896 N CA 1.674 54.727 53.050 0.004 0.000 0.866 896 N CB -0.613 37.876 38.487 0.004 0.000 0.980 896 N HN 0.272 nan 8.380 nan 0.000 0.430 897 S N 0.642 116.343 115.700 0.002 0.000 2.423 897 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 897 S C 1.714 176.315 174.600 0.002 0.000 1.014 897 S CA 0.536 58.736 58.200 0.001 0.000 0.965 897 S CB -0.464 62.735 63.200 -0.001 0.000 0.785 897 S HN 0.243 nan 8.310 nan 0.000 0.495 898 L N 0.715 121.940 121.223 0.004 0.000 2.645 898 L HA 0.263 4.603 4.340 -0.000 0.000 0.234 898 L C 2.576 179.450 176.870 0.007 0.000 1.165 898 L CA 0.447 55.290 54.840 0.005 0.000 0.944 898 L CB -0.612 41.450 42.059 0.005 0.000 1.149 898 L HN 0.513 nan 8.230 nan 0.000 0.446 899 K N 0.846 121.250 120.400 0.006 0.000 2.078 899 K HA 0.376 4.695 4.320 -0.000 0.000 0.203 899 K C 1.239 177.843 176.600 0.007 0.000 1.043 899 K CA 0.731 57.022 56.287 0.007 0.000 0.960 899 K CB -0.496 32.007 32.500 0.006 0.000 0.761 899 K HN 0.296 nan 8.250 nan 0.000 0.448 900 A N 0.925 123.749 122.820 0.006 0.000 2.531 900 A HA 0.539 4.859 4.320 -0.000 0.000 0.236 900 A C 0.408 177.997 177.584 0.008 0.000 1.062 900 A CA 0.341 52.382 52.037 0.007 0.000 0.760 900 A CB -0.284 18.720 19.000 0.007 0.000 0.995 900 A HN 0.601 nan 8.150 nan 0.000 0.501 901 M N 0.000 119.604 119.600 0.007 0.000 2.572 901 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 901 M CA 0.000 55.303 55.300 0.005 0.000 0.988 901 M CB 0.000 32.601 32.600 0.001 0.000 1.302 901 M HN 0.000 nan 8.290 nan 0.000 0.411