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_C 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 0.000 174.541 174.600 -0.098 0.000 1.055 621 S CA 0.000 58.125 58.200 -0.126 0.000 1.107 621 S CB 0.000 63.123 63.200 -0.128 0.000 0.593 622 K N 2.368 122.715 120.400 -0.088 0.000 2.511 622 K HA 0.044 4.363 4.320 -0.002 0.000 0.280 622 K C -0.492 176.069 176.600 -0.064 0.000 1.008 622 K CA 0.462 56.709 56.287 -0.066 0.000 1.050 622 K CB 0.382 32.848 32.500 -0.056 0.000 0.889 622 K HN 0.282 nan 8.250 nan 0.000 0.484 623 E N 4.753 124.923 120.200 -0.050 0.000 2.229 623 E HA 0.187 4.536 4.350 -0.002 0.000 0.283 623 E C -0.922 175.658 176.600 -0.034 0.000 1.030 623 E CA -0.214 56.161 56.400 -0.042 0.000 0.836 623 E CB 0.503 30.182 29.700 -0.034 0.000 1.068 623 E HN 0.447 nan 8.360 nan 0.000 0.401 624 I N 3.437 123.988 120.570 -0.032 0.000 2.412 624 I HA 0.225 4.394 4.170 -0.002 0.000 0.296 624 I C 0.179 176.286 176.117 -0.015 0.000 0.987 624 I CA -0.995 60.291 61.300 -0.024 0.000 1.180 624 I CB 1.585 39.569 38.000 -0.027 0.000 1.340 624 I HN 0.495 nan 8.210 nan 0.000 0.455 625 D N 4.696 125.090 120.400 -0.010 0.000 2.351 625 D HA 0.030 4.669 4.640 -0.002 0.000 0.251 625 D C 0.939 177.238 176.300 -0.002 0.000 1.137 625 D CA -0.175 53.821 54.000 -0.005 0.000 0.879 625 D CB 1.431 42.229 40.800 -0.004 0.000 1.181 625 D HN 0.456 nan 8.370 nan 0.000 0.448 626 I N 3.868 124.438 120.570 0.000 0.000 2.502 626 I HA -0.282 3.886 4.170 -0.002 0.000 0.258 626 I C 2.184 178.304 176.117 0.005 0.000 1.172 626 I CA 1.508 62.810 61.300 0.003 0.000 1.430 626 I CB -0.381 37.623 38.000 0.006 0.000 1.086 626 I HN 0.423 nan 8.210 nan 0.000 0.440 627 S N -1.577 114.126 115.700 0.004 0.000 2.474 627 S HA -0.150 4.319 4.470 -0.002 0.000 0.235 627 S C 1.888 176.491 174.600 0.006 0.000 0.997 627 S CA 1.014 59.217 58.200 0.004 0.000 0.949 627 S CB -1.416 61.785 63.200 0.003 0.000 0.766 627 S HN 0.543 nan 8.310 nan 0.000 0.517 628 C N 1.311 120.614 119.300 0.006 0.000 2.696 628 C HA 0.457 4.916 4.460 -0.002 0.000 0.264 628 C C 0.778 175.777 174.990 0.015 0.000 1.288 628 C CA -0.664 58.360 59.018 0.009 0.000 1.717 628 C CB -1.088 26.656 27.740 0.006 0.000 1.893 628 C HN 0.410 nan 8.230 nan 0.000 0.577 629 V N 1.278 121.198 119.914 0.011 0.000 2.483 629 V HA 0.716 4.835 4.120 -0.002 0.000 0.295 629 V C 0.017 176.123 176.094 0.020 0.000 1.035 629 V CA -0.134 62.172 62.300 0.011 0.000 0.896 629 V CB 1.264 33.086 31.823 -0.001 0.000 0.986 629 V HN 0.271 nan 8.190 nan 0.000 0.447 630 K N 4.580 125.000 120.400 0.033 0.000 2.668 630 K HA 0.657 4.976 4.320 -0.002 0.000 0.246 630 K C -0.878 175.748 176.600 0.044 0.000 0.976 630 K CA -0.460 55.855 56.287 0.046 0.000 0.902 630 K CB 0.988 33.529 32.500 0.069 0.000 1.172 630 K HN 0.685 nan 8.250 nan 0.000 0.452 631 I N 2.793 123.375 120.570 0.020 0.000 2.556 631 I HA 0.286 4.455 4.170 -0.002 0.000 0.284 631 I C 1.688 177.822 176.117 0.028 0.000 1.114 631 I CA 0.395 61.696 61.300 0.001 0.000 1.418 631 I CB 1.525 39.527 38.000 0.004 0.000 1.394 631 I HN 0.921 nan 8.210 nan 0.000 0.552 632 E N 6.021 126.232 120.200 0.018 0.000 2.110 632 E HA 0.076 4.425 4.350 -0.002 0.000 0.193 632 E C 0.467 177.100 176.600 0.055 0.000 0.950 632 E CA 0.673 57.113 56.400 0.067 0.000 0.840 632 E CB 0.229 30.000 29.700 0.119 0.000 0.809 632 E HN 0.815 nan 8.360 nan 0.000 0.465 633 Q N -2.468 117.356 119.800 0.039 0.000 2.702 633 Q HA 0.576 4.915 4.340 -0.002 0.000 0.289 633 Q C -1.250 174.779 176.000 0.048 0.000 0.923 633 Q CA -0.856 54.977 55.803 0.050 0.000 0.787 633 Q CB 1.520 30.299 28.738 0.069 0.000 1.476 633 Q HN 0.072 nan 8.270 nan 0.000 0.402 634 V N 2.556 122.501 119.914 0.052 0.000 2.555 634 V HA 0.164 4.283 4.120 -0.002 0.000 0.286 634 V C 0.856 176.995 176.094 0.077 0.000 1.044 634 V CA 0.380 62.714 62.300 0.057 0.000 1.026 634 V CB 0.630 32.483 31.823 0.050 0.000 0.981 634 V HN 0.810 nan 8.190 nan 0.000 0.480 635 I N 1.408 122.032 120.570 0.089 0.000 4.327 635 I HA 0.717 4.886 4.170 -0.002 0.000 0.331 635 I C 0.610 176.785 176.117 0.096 0.000 1.348 635 I CA 0.119 61.488 61.300 0.114 0.000 1.152 635 I CB 0.860 38.964 38.000 0.173 0.000 1.151 635 I HN 0.646 nan 8.210 nan 0.000 0.410 636 G N 1.231 110.079 108.800 0.081 0.000 2.547 636 G HA2 0.652 4.610 3.960 -0.002 0.000 0.291 636 G HA3 0.652 4.610 3.960 -0.002 0.000 0.291 636 G C -1.937 173.002 174.900 0.065 0.000 1.471 636 G CA -0.199 44.944 45.100 0.071 0.000 0.798 636 G HN 0.295 nan 8.290 nan 0.000 0.504 637 A N -0.280 122.575 122.820 0.058 0.000 2.271 637 A HA 0.891 5.210 4.320 -0.002 0.000 0.317 637 A C 0.598 178.217 177.584 0.059 0.000 1.245 637 A CA 0.203 52.272 52.037 0.052 0.000 0.857 637 A CB 1.030 20.053 19.000 0.038 0.000 1.175 637 A HN 1.780 nan 8.150 nan 0.000 0.512 638 G N -0.051 108.794 108.800 0.076 0.000 2.488 638 G HA2 0.424 4.383 3.960 -0.002 0.000 0.318 638 G HA3 0.424 4.383 3.960 -0.002 0.000 0.318 638 G C 0.541 175.475 174.900 0.056 0.000 1.188 638 G CA -0.190 44.972 45.100 0.104 0.000 0.944 638 G HN 0.781 nan 8.290 nan 0.000 0.495 639 E N -0.231 119.985 120.200 0.027 0.000 2.268 639 E HA -0.069 4.280 4.350 -0.002 0.000 0.195 639 E C 0.922 177.337 176.600 -0.309 0.000 0.995 639 E CA 0.950 57.250 56.400 -0.168 0.000 0.836 639 E CB 0.001 29.530 29.700 -0.284 0.000 0.763 639 E HN 0.481 nan 8.360 nan 0.000 0.491 640 F N -0.861 119.109 119.950 0.034 0.000 2.717 640 F HA 0.340 4.866 4.527 -0.002 0.000 0.297 640 F C 1.050 176.746 175.800 -0.173 0.000 1.113 640 F CA 0.497 58.454 58.000 -0.071 0.000 1.319 640 F CB 1.516 40.460 39.000 -0.093 0.000 1.097 640 F HN 0.035 nan 8.300 nan 0.000 0.595 641 G N -0.441 108.393 108.800 0.057 0.000 2.317 641 G HA2 0.184 4.143 3.960 -0.002 0.000 0.293 641 G HA3 0.184 4.143 3.960 -0.002 0.000 0.293 641 G C -1.407 173.515 174.900 0.037 0.000 1.287 641 G CA -1.044 44.053 45.100 -0.005 0.000 0.850 641 G HN -0.094 nan 8.290 nan 0.000 0.515 642 E N -1.123 119.093 120.200 0.026 0.000 2.408 642 E HA 0.411 4.760 4.350 -0.002 0.000 0.259 642 E C -0.448 176.194 176.600 0.071 0.000 1.110 642 E CA -0.155 56.273 56.400 0.046 0.000 0.929 642 E CB 1.725 31.446 29.700 0.035 0.000 0.971 642 E HN 0.246 nan 8.360 nan 0.000 0.438 643 V N 2.657 122.617 119.914 0.076 0.000 2.409 643 V HA 0.250 4.369 4.120 -0.002 0.000 0.291 643 V C -0.155 175.980 176.094 0.069 0.000 1.020 643 V CA -0.664 61.688 62.300 0.087 0.000 0.848 643 V CB 1.118 32.999 31.823 0.096 0.000 0.990 643 V HN 0.809 nan 8.190 nan 0.000 0.430 644 C N 2.608 121.938 119.300 0.049 0.000 2.822 644 C HA 0.899 5.357 4.460 -0.002 0.000 0.341 644 C C 0.500 175.475 174.990 -0.024 0.000 1.301 644 C CA -0.710 58.322 59.018 0.023 0.000 1.706 644 C CB 2.167 29.909 27.740 0.003 0.000 2.178 644 C HN 0.914 nan 8.230 nan 0.000 0.481 645 S N -0.236 115.409 115.700 -0.093 0.000 2.607 645 S HA 0.972 5.441 4.470 -0.002 0.000 0.303 645 S C -0.426 173.889 174.600 -0.475 0.000 1.086 645 S CA 0.089 58.073 58.200 -0.360 0.000 0.995 645 S CB 1.806 64.799 63.200 -0.345 0.000 1.084 645 S HN 1.674 nan 8.310 nan 0.000 0.507 646 G N 0.477 108.754 108.800 -0.872 0.000 2.427 646 G HA2 0.544 4.503 3.960 -0.002 0.000 0.306 646 G HA3 0.544 4.503 3.960 -0.002 0.000 0.306 646 G C -2.137 172.351 174.900 -0.686 0.000 1.280 646 G CA -0.837 43.933 45.100 -0.550 0.000 0.837 646 G HN 0.816 nan 8.290 nan 0.000 0.482 647 H N -1.432 117.557 119.070 -0.135 0.000 2.573 647 H HA 0.772 5.327 4.556 -0.002 0.000 0.351 647 H C -0.843 174.459 175.328 -0.043 0.000 1.163 647 H CA -0.544 55.481 56.048 -0.038 0.000 1.205 647 H CB 2.250 32.039 29.762 0.045 0.000 1.605 647 H HN 0.441 nan 8.280 nan 0.000 0.525 648 L N 2.078 123.360 121.223 0.099 0.000 2.404 648 L HA 0.412 4.750 4.340 -0.002 0.000 0.272 648 L C -1.136 175.772 176.870 0.063 0.000 0.980 648 L CA -0.783 54.087 54.840 0.050 0.000 0.836 648 L CB 1.124 43.190 42.059 0.011 0.000 1.238 648 L HN 0.466 nan 8.230 nan 0.000 0.408 649 K N 5.372 125.800 120.400 0.047 0.000 2.540 649 K HA 0.514 4.833 4.320 -0.002 0.000 0.218 649 K C -1.313 175.300 176.600 0.021 0.000 1.017 649 K CA -0.228 56.081 56.287 0.036 0.000 1.029 649 K CB 0.165 32.682 32.500 0.029 0.000 1.348 649 K HN 0.649 nan 8.250 nan 0.000 0.508 650 L N 3.875 125.109 121.223 0.020 0.000 2.464 650 L HA 0.373 4.712 4.340 -0.002 0.000 0.264 650 L C -1.751 175.125 176.870 0.010 0.000 1.199 650 L CA -2.173 52.674 54.840 0.012 0.000 0.818 650 L CB 0.497 42.562 42.059 0.011 0.000 1.102 650 L HN 0.457 nan 8.230 nan 0.000 0.473 651 P HA -0.011 nan 4.420 nan 0.000 0.260 651 P C 0.686 177.989 177.300 0.005 0.000 1.185 651 P CA 1.106 64.209 63.100 0.004 0.000 0.763 651 P CB 0.546 32.247 31.700 0.002 0.000 0.776 652 G N 2.861 111.664 108.800 0.005 0.000 2.377 652 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.250 652 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.250 652 G C 0.312 175.216 174.900 0.008 0.000 1.039 652 G CA 0.043 45.146 45.100 0.005 0.000 0.625 652 G HN 0.525 nan 8.290 nan 0.000 0.526 653 K N 0.906 121.312 120.400 0.011 0.000 2.126 653 K HA 0.429 4.748 4.320 -0.002 0.000 0.257 653 K C 0.718 177.330 176.600 0.020 0.000 1.007 653 K CA -0.737 55.559 56.287 0.015 0.000 0.928 653 K CB 0.694 33.205 32.500 0.018 0.000 1.013 653 K HN 0.225 nan 8.250 nan 0.000 0.473 654 R N 1.807 122.322 120.500 0.023 0.000 2.543 654 R HA -0.003 4.336 4.340 -0.002 0.000 0.277 654 R C 0.304 176.631 176.300 0.045 0.000 1.074 654 R CA -0.096 56.022 56.100 0.030 0.000 1.076 654 R CB 0.452 30.770 30.300 0.029 0.000 0.993 654 R HN 0.651 nan 8.270 nan 0.000 0.459 655 E N 3.293 123.525 120.200 0.054 0.000 2.392 655 E HA 0.145 4.494 4.350 -0.002 0.000 0.264 655 E C -0.417 176.254 176.600 0.120 0.000 1.024 655 E CA -0.192 56.260 56.400 0.087 0.000 0.903 655 E CB 0.528 30.279 29.700 0.085 0.000 0.963 655 E HN 0.480 nan 8.360 nan 0.000 0.432 656 I N 0.317 120.970 120.570 0.138 0.000 2.969 656 I HA 0.486 4.655 4.170 -0.002 0.000 0.307 656 I C -1.040 175.160 176.117 0.138 0.000 1.149 656 I CA -1.300 60.084 61.300 0.140 0.000 1.008 656 I CB 1.348 39.406 38.000 0.098 0.000 1.232 656 I HN 0.405 nan 8.210 nan 0.000 0.435 657 F N 4.573 124.467 119.950 -0.094 0.000 2.396 657 F HA 0.717 5.243 4.527 -0.002 0.000 0.343 657 F C -0.022 175.680 175.800 -0.163 0.000 1.104 657 F CA -0.097 57.729 58.000 -0.289 0.000 1.161 657 F CB 1.423 40.196 39.000 -0.378 0.000 1.146 657 F HN 0.456 nan 8.300 nan 0.000 0.522 658 V N 1.634 121.181 119.914 -0.613 0.000 3.182 658 V HA 0.943 5.062 4.120 -0.002 0.000 0.308 658 V C -0.962 174.932 176.094 -0.333 0.000 1.240 658 V CA -1.160 60.965 62.300 -0.291 0.000 1.063 658 V CB 0.997 32.727 31.823 -0.155 0.000 1.076 658 V HN 1.013 nan 8.190 nan 0.000 0.446 659 A N 1.278 124.060 122.820 -0.063 0.000 2.305 659 A HA 0.919 5.238 4.320 -0.002 0.000 0.322 659 A C -0.606 176.957 177.584 -0.035 0.000 1.187 659 A CA -0.633 51.407 52.037 0.006 0.000 0.825 659 A CB 0.511 19.574 19.000 0.104 0.000 1.164 659 A HN 0.931 nan 8.150 nan 0.000 0.498 660 I N 2.554 123.109 120.570 -0.025 0.000 2.448 660 I HA 0.226 4.395 4.170 -0.002 0.000 0.281 660 I C -0.422 175.730 176.117 0.059 0.000 1.027 660 I CA -0.299 60.999 61.300 -0.002 0.000 1.111 660 I CB 1.749 39.731 38.000 -0.030 0.000 1.236 660 I HN 0.591 nan 8.210 nan 0.000 0.452 661 K N 4.897 125.364 120.400 0.111 0.000 2.227 661 K HA 0.463 4.782 4.320 -0.002 0.000 0.280 661 K C 0.048 176.837 176.600 0.315 0.000 1.041 661 K CA -0.456 55.964 56.287 0.222 0.000 0.905 661 K CB 1.300 33.967 32.500 0.279 0.000 1.068 661 K HN 0.596 nan 8.250 nan 0.000 0.470 662 T N -0.042 114.610 114.554 0.162 0.000 2.918 662 T HA 0.435 4.783 4.350 -0.002 0.000 0.286 662 T C -0.530 173.993 174.700 -0.295 0.000 1.026 662 T CA -1.067 61.043 62.100 0.016 0.000 1.031 662 T CB 1.138 70.005 68.868 -0.000 0.000 1.046 662 T HN 0.298 nan 8.240 nan 0.000 0.479 663 L N 2.030 122.943 121.223 -0.517 0.000 2.264 663 L HA 0.476 4.815 4.340 -0.002 0.000 0.289 663 L C 0.437 177.166 176.870 -0.234 0.000 1.044 663 L CA -0.526 53.882 54.840 -0.719 0.000 0.807 663 L CB 0.685 42.159 42.059 -0.974 0.000 1.192 663 L HN 0.800 nan 8.230 nan 0.000 0.425 664 K N 2.865 123.197 120.400 -0.114 0.000 2.485 664 K HA 0.105 4.424 4.320 -0.002 0.000 0.277 664 K C 0.120 176.807 176.600 0.146 0.000 0.990 664 K CA 0.244 56.540 56.287 0.016 0.000 0.994 664 K CB 0.455 32.970 32.500 0.026 0.000 0.906 664 K HN 0.891 nan 8.250 nan 0.000 0.488 665 S N 2.012 117.782 115.700 0.116 0.000 2.593 665 S HA 0.338 4.807 4.470 -0.002 0.000 0.269 665 S C 0.837 175.438 174.600 0.002 0.000 1.334 665 S CA -0.098 58.168 58.200 0.109 0.000 1.015 665 S CB 1.165 64.385 63.200 0.034 0.000 0.912 665 S HN 0.996 nan 8.310 nan 0.000 0.541 666 G N 0.487 109.166 108.800 -0.201 0.000 2.182 666 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.248 666 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.248 666 G C -0.233 174.565 174.900 -0.169 0.000 1.042 666 G CA 0.380 45.353 45.100 -0.212 0.000 0.775 666 G HN 1.356 nan 8.290 nan 0.000 0.501 667 Y N 0.138 120.434 120.300 -0.006 0.000 2.300 667 Y HA 0.725 5.274 4.550 -0.002 0.000 0.328 667 Y C 0.922 176.831 175.900 0.016 0.000 1.270 667 Y CA -0.956 57.148 58.100 0.007 0.000 1.352 667 Y CB 0.182 38.639 38.460 -0.004 0.000 1.286 667 Y HN 0.428 nan 8.280 nan 0.000 0.536 668 T N -1.704 112.996 114.554 0.244 0.000 2.913 668 T HA 0.154 4.503 4.350 -0.002 0.000 0.287 668 T C 0.784 175.634 174.700 0.250 0.000 1.008 668 T CA -0.418 61.782 62.100 0.166 0.000 1.067 668 T CB 1.522 70.461 68.868 0.118 0.000 0.996 668 T HN 0.820 nan 8.240 nan 0.000 0.513 669 E N 1.046 121.347 120.200 0.169 0.000 2.160 669 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 669 E C 1.956 178.625 176.600 0.116 0.000 0.991 669 E CA 1.625 58.118 56.400 0.155 0.000 0.810 669 E CB -0.245 29.511 29.700 0.095 0.000 0.742 669 E HN 0.814 nan 8.360 nan 0.000 0.466 670 K N -0.185 120.279 120.400 0.107 0.000 2.025 670 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 670 K C 2.286 178.956 176.600 0.117 0.000 1.049 670 K CA 1.434 57.777 56.287 0.094 0.000 0.933 670 K CB -0.094 32.461 32.500 0.092 0.000 0.714 670 K HN 0.152 nan 8.250 nan 0.000 0.438 671 Q N 0.142 120.045 119.800 0.171 0.000 2.096 671 Q HA -0.192 4.147 4.340 -0.002 0.000 0.204 671 Q C 2.268 178.291 176.000 0.038 0.000 0.982 671 Q CA 1.534 57.484 55.803 0.245 0.000 0.850 671 Q CB -0.117 28.802 28.738 0.301 0.000 0.901 671 Q HN 0.247 nan 8.270 nan 0.000 0.422 672 R N 0.798 121.289 120.500 -0.015 0.000 2.081 672 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 672 R C 1.985 178.219 176.300 -0.111 0.000 1.131 672 R CA 1.334 57.320 56.100 -0.190 0.000 0.960 672 R CB -0.003 30.180 30.300 -0.195 0.000 0.856 672 R HN 0.181 nan 8.270 nan 0.000 0.436 673 R N 0.038 120.510 120.500 -0.047 0.000 2.092 673 R HA -0.075 4.263 4.340 -0.002 0.000 0.231 673 R C 1.802 178.053 176.300 -0.082 0.000 1.119 673 R CA 1.487 57.558 56.100 -0.049 0.000 0.970 673 R CB -0.091 30.203 30.300 -0.009 0.000 0.864 673 R HN 0.308 nan 8.270 nan 0.000 0.440 674 D N 0.001 120.357 120.400 -0.072 0.000 2.144 674 D HA -0.162 4.477 4.640 -0.002 0.000 0.200 674 D C 1.564 177.660 176.300 -0.340 0.000 0.978 674 D CA 0.910 54.863 54.000 -0.078 0.000 0.833 674 D CB -0.173 40.727 40.800 0.167 0.000 0.961 674 D HN 0.082 nan 8.370 nan 0.000 0.470 675 F N 1.688 121.098 119.950 -0.899 0.000 2.075 675 F HA -0.101 4.425 4.527 -0.002 0.000 0.297 675 F C 2.138 177.658 175.800 -0.466 0.000 1.113 675 F CA 1.149 58.510 58.000 -1.066 0.000 1.218 675 F CB -0.440 37.938 39.000 -1.038 0.000 0.984 675 F HN -0.154 nan 8.300 nan 0.000 0.472 676 L N 0.162 121.168 121.223 -0.361 0.000 2.275 676 L HA -0.154 4.185 4.340 -0.002 0.000 0.215 676 L C 2.642 179.347 176.870 -0.275 0.000 1.119 676 L CA 1.094 55.728 54.840 -0.343 0.000 0.790 676 L CB -0.954 41.000 42.059 -0.175 0.000 0.919 676 L HN 0.344 nan 8.230 nan 0.000 0.443 677 S N -0.482 115.088 115.700 -0.216 0.000 2.399 677 S HA -0.272 4.197 4.470 -0.002 0.000 0.231 677 S C 1.833 176.349 174.600 -0.139 0.000 1.022 677 S CA 1.388 59.504 58.200 -0.139 0.000 0.983 677 S CB -0.308 62.845 63.200 -0.077 0.000 0.803 677 S HN 0.559 nan 8.310 nan 0.000 0.480 678 E N 1.615 121.707 120.200 -0.181 0.000 2.118 678 E HA -0.147 4.202 4.350 -0.002 0.000 0.195 678 E C 2.131 178.635 176.600 -0.159 0.000 0.992 678 E CA 1.110 57.440 56.400 -0.117 0.000 0.804 678 E CB -0.515 29.090 29.700 -0.158 0.000 0.741 678 E HN 0.706 nan 8.360 nan 0.000 0.458 679 A N 0.467 123.132 122.820 -0.257 0.000 1.898 679 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 679 A C 2.370 179.813 177.584 -0.235 0.000 1.181 679 A CA 1.603 53.490 52.037 -0.250 0.000 0.620 679 A CB -0.454 18.381 19.000 -0.275 0.000 0.819 679 A HN 0.282 nan 8.150 nan 0.000 0.442 680 S N 0.077 115.650 115.700 -0.213 0.000 2.356 680 S HA -0.118 4.351 4.470 -0.002 0.000 0.223 680 S C 1.832 176.265 174.600 -0.278 0.000 1.032 680 S CA 1.389 59.462 58.200 -0.211 0.000 1.005 680 S CB -0.370 62.734 63.200 -0.160 0.000 0.867 680 S HN 0.459 nan 8.310 nan 0.000 0.449 681 I N 2.946 123.368 120.570 -0.247 0.000 2.058 681 I HA -0.213 3.956 4.170 -0.002 0.000 0.235 681 I C 2.602 178.319 176.117 -0.667 0.000 1.053 681 I CA 1.720 62.820 61.300 -0.333 0.000 1.313 681 I CB -1.556 36.409 38.000 -0.058 0.000 1.039 681 I HN 0.465 nan 8.210 nan 0.000 0.396 682 M N 0.174 119.433 119.600 -0.569 0.000 2.279 682 M HA -0.002 4.477 4.480 -0.002 0.000 0.264 682 M C 2.053 178.050 176.300 -0.505 0.000 1.062 682 M CA 2.047 56.916 55.300 -0.719 0.000 1.099 682 M CB -1.404 30.862 32.600 -0.557 0.000 1.394 682 M HN 0.127 nan 8.290 nan 0.000 0.426 683 G N 1.796 110.346 108.800 -0.417 0.000 2.470 683 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.220 683 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.220 683 G C 1.554 176.246 174.900 -0.347 0.000 1.121 683 G CA 0.866 45.776 45.100 -0.315 0.000 0.766 683 G HN 0.845 nan 8.290 nan 0.000 0.553 684 Q N -0.976 118.472 119.800 -0.586 0.000 2.444 684 Q HA 0.202 4.541 4.340 -0.002 0.000 0.206 684 Q C -0.160 175.525 176.000 -0.525 0.000 0.948 684 Q CA -0.008 55.444 55.803 -0.584 0.000 0.946 684 Q CB -0.065 28.254 28.738 -0.699 0.000 1.027 684 Q HN 0.335 nan 8.270 nan 0.000 0.513 685 F N 0.813 120.680 119.950 -0.138 0.000 2.557 685 F HA 0.547 5.073 4.527 -0.002 0.000 0.336 685 F C -0.368 175.446 175.800 0.022 0.000 1.058 685 F CA -1.782 56.226 58.000 0.013 0.000 0.988 685 F CB 1.326 40.291 39.000 -0.059 0.000 1.275 685 F HN -0.086 nan 8.300 nan 0.000 0.488 686 D N 0.200 120.761 120.400 0.268 0.000 2.296 686 D HA 0.158 4.797 4.640 -0.002 0.000 0.224 686 D C -1.712 174.438 176.300 -0.250 0.000 1.324 686 D CA -0.054 53.971 54.000 0.041 0.000 0.940 686 D CB 0.237 41.083 40.800 0.077 0.000 1.492 686 D HN 0.581 nan 8.370 nan 0.000 0.531 687 H N 3.561 122.380 119.070 -0.419 0.000 3.079 687 H HA 0.327 4.882 4.556 -0.002 0.000 0.356 687 H C -2.335 172.829 175.328 -0.274 0.000 1.221 687 H CA -1.327 54.395 56.048 -0.542 0.000 1.185 687 H CB 2.571 31.694 29.762 -1.065 0.000 1.882 687 H HN 0.092 nan 8.280 nan 0.000 0.543 688 P HA -0.062 nan 4.420 nan 0.000 0.228 688 P C 0.267 177.596 177.300 0.049 0.000 1.151 688 P CA 0.854 63.840 63.100 -0.190 0.000 0.770 688 P CB 0.550 32.072 31.700 -0.296 0.000 0.786 689 N N -0.387 118.550 118.700 0.394 0.000 2.275 689 N HA 0.156 4.895 4.740 -0.002 0.000 0.236 689 N C -0.632 174.939 175.510 0.102 0.000 1.154 689 N CA 0.036 53.206 53.050 0.201 0.000 0.866 689 N CB 1.555 40.140 38.487 0.164 0.000 1.093 689 N HN 0.013 nan 8.380 nan 0.000 0.515 690 V N 1.929 121.914 119.914 0.117 0.000 2.577 690 V HA 0.306 4.425 4.120 -0.002 0.000 0.303 690 V C 0.208 176.382 176.094 0.132 0.000 1.042 690 V CA -0.880 61.491 62.300 0.119 0.000 0.872 690 V CB 2.580 34.433 31.823 0.049 0.000 0.998 690 V HN 0.051 nan 8.190 nan 0.000 0.423 691 I N 4.180 124.858 120.570 0.180 0.000 2.919 691 I HA -0.073 4.096 4.170 -0.002 0.000 0.299 691 I C 0.600 176.788 176.117 0.119 0.000 1.221 691 I CA 0.688 62.074 61.300 0.143 0.000 1.424 691 I CB -0.513 37.582 38.000 0.159 0.000 1.358 691 I HN 0.735 nan 8.210 nan 0.000 0.551 692 H N 6.821 125.898 119.070 0.010 0.000 2.722 692 H HA 0.329 4.883 4.556 -0.002 0.000 0.328 692 H C -0.756 174.558 175.328 -0.023 0.000 1.067 692 H CA -0.460 55.579 56.048 -0.016 0.000 1.447 692 H CB 0.875 30.627 29.762 -0.016 0.000 1.469 692 H HN 0.452 nan 8.280 nan 0.000 0.544 693 L N 5.123 126.006 121.223 -0.567 0.000 2.264 693 L HA 0.234 4.573 4.340 -0.002 0.000 0.289 693 L C 0.791 177.249 176.870 -0.687 0.000 1.044 693 L CA 0.126 54.677 54.840 -0.482 0.000 0.807 693 L CB 1.099 42.973 42.059 -0.309 0.000 1.192 693 L HN 0.744 nan 8.230 nan 0.000 0.425 694 E N 3.488 123.440 120.200 -0.415 0.000 2.122 694 E HA 0.295 4.644 4.350 -0.002 0.000 0.190 694 E C 0.716 177.214 176.600 -0.170 0.000 0.977 694 E CA 0.835 57.080 56.400 -0.259 0.000 0.820 694 E CB 0.331 29.959 29.700 -0.120 0.000 0.770 694 E HN 0.892 nan 8.360 nan 0.000 0.462 695 G N -0.409 108.293 108.800 -0.163 0.000 2.350 695 G HA2 0.258 4.217 3.960 -0.002 0.000 0.276 695 G HA3 0.258 4.217 3.960 -0.002 0.000 0.276 695 G C -1.268 173.564 174.900 -0.114 0.000 1.313 695 G CA -0.327 44.697 45.100 -0.126 0.000 0.903 695 G HN 0.258 nan 8.290 nan 0.000 0.490 696 V N -3.150 116.709 119.914 -0.092 0.000 3.159 696 V HA 0.919 5.037 4.120 -0.002 0.000 0.308 696 V C -0.776 175.289 176.094 -0.048 0.000 1.190 696 V CA -1.089 61.164 62.300 -0.080 0.000 1.037 696 V CB 1.697 33.457 31.823 -0.105 0.000 1.060 696 V HN 1.293 nan 8.190 nan 0.000 0.437 697 V N 2.368 122.266 119.914 -0.025 0.000 2.376 697 V HA 0.591 4.710 4.120 -0.002 0.000 0.287 697 V C 0.863 176.955 176.094 -0.004 0.000 1.015 697 V CA 0.581 62.875 62.300 -0.011 0.000 0.834 697 V CB 1.137 32.960 31.823 0.000 0.000 1.001 697 V HN 1.233 nan 8.190 nan 0.000 0.428 698 T N 0.111 114.659 114.554 -0.010 0.000 2.966 698 T HA 0.130 4.479 4.350 -0.002 0.000 0.254 698 T C 1.392 176.095 174.700 0.005 0.000 0.961 698 T CA -0.315 61.781 62.100 -0.007 0.000 0.915 698 T CB 0.204 69.059 68.868 -0.021 0.000 1.186 698 T HN 0.313 nan 8.240 nan 0.000 0.505 699 K N 2.580 122.981 120.400 0.003 0.000 2.097 699 K HA 0.108 4.427 4.320 -0.002 0.000 0.205 699 K C 1.599 178.208 176.600 0.016 0.000 1.050 699 K CA 1.267 57.559 56.287 0.008 0.000 0.938 699 K CB -0.197 32.304 32.500 0.002 0.000 0.718 699 K HN 0.667 nan 8.250 nan 0.000 0.442 700 S N -0.875 114.835 115.700 0.017 0.000 2.801 700 S HA 0.472 4.941 4.470 -0.002 0.000 0.312 700 S C -0.094 174.526 174.600 0.033 0.000 1.112 700 S CA -0.803 57.410 58.200 0.023 0.000 0.943 700 S CB 2.010 65.219 63.200 0.016 0.000 1.269 700 S HN -0.055 nan 8.310 nan 0.000 0.558 701 T N 2.773 117.348 114.554 0.035 0.000 2.856 701 T HA 0.697 5.046 4.350 -0.002 0.000 0.283 701 T C -2.438 172.281 174.700 0.032 0.000 1.008 701 T CA -0.863 61.265 62.100 0.046 0.000 0.997 701 T CB 1.250 70.152 68.868 0.057 0.000 0.992 701 T HN 0.710 nan 8.240 nan 0.000 0.454 702 P HA 0.438 nan 4.420 nan 0.000 0.282 702 P C -0.763 176.548 177.300 0.020 0.000 1.259 702 P CA -0.548 62.572 63.100 0.034 0.000 0.826 702 P CB 0.665 32.377 31.700 0.020 0.000 1.064 703 V N 2.569 122.479 119.914 -0.006 0.000 2.529 703 V HA 0.075 4.194 4.120 -0.002 0.000 0.292 703 V C 0.828 176.968 176.094 0.078 0.000 1.028 703 V CA 0.657 62.955 62.300 -0.003 0.000 1.074 703 V CB -0.686 31.076 31.823 -0.101 0.000 0.958 703 V HN 0.503 nan 8.190 nan 0.000 0.481 704 M N 5.646 125.313 119.600 0.111 0.000 2.644 704 M HA 0.653 5.132 4.480 -0.002 0.000 0.304 704 M C -1.049 175.304 176.300 0.088 0.000 1.215 704 M CA -0.593 54.797 55.300 0.150 0.000 0.871 704 M CB 2.860 35.497 32.600 0.063 0.000 1.740 704 M HN 0.323 nan 8.290 nan 0.000 0.464 705 I N 3.038 123.637 120.570 0.050 0.000 2.476 705 I HA 0.345 4.514 4.170 -0.002 0.000 0.281 705 I C -0.964 175.114 176.117 -0.064 0.000 1.040 705 I CA -0.646 60.590 61.300 -0.108 0.000 1.094 705 I CB 1.435 39.250 38.000 -0.310 0.000 1.219 705 I HN 0.481 nan 8.210 nan 0.000 0.450 706 I N 5.577 126.102 120.570 -0.076 0.000 2.365 706 I HA 0.423 4.592 4.170 -0.002 0.000 0.291 706 I C 0.646 176.707 176.117 -0.094 0.000 1.004 706 I CA 0.002 61.260 61.300 -0.070 0.000 1.311 706 I CB 1.086 39.045 38.000 -0.068 0.000 1.401 706 I HN 0.559 nan 8.210 nan 0.000 0.491 707 T N 1.802 116.318 114.554 -0.064 0.000 2.838 707 T HA 0.491 4.840 4.350 -0.002 0.000 0.292 707 T C -0.357 174.347 174.700 0.006 0.000 1.113 707 T CA -1.053 61.011 62.100 -0.060 0.000 1.008 707 T CB 1.942 70.790 68.868 -0.033 0.000 1.259 707 T HN 0.611 nan 8.240 nan 0.000 0.520 708 E N 0.415 120.646 120.200 0.052 0.000 2.404 708 E HA 0.288 4.637 4.350 -0.002 0.000 0.261 708 E C -1.093 175.601 176.600 0.156 0.000 1.074 708 E CA -0.824 55.652 56.400 0.127 0.000 0.917 708 E CB 0.341 30.136 29.700 0.157 0.000 0.965 708 E HN 0.487 nan 8.360 nan 0.000 0.433 709 F N 2.856 122.822 119.950 0.027 0.000 2.410 709 F HA 0.252 4.778 4.527 -0.002 0.000 0.348 709 F C -0.447 175.383 175.800 0.050 0.000 1.106 709 F CA -0.860 57.164 58.000 0.040 0.000 1.163 709 F CB 0.977 40.053 39.000 0.128 0.000 1.129 709 F HN 0.363 nan 8.300 nan 0.000 0.516 710 M N 6.346 125.580 119.600 -0.609 0.000 2.065 710 M HA 0.133 4.612 4.480 -0.002 0.000 0.308 710 M C 0.970 176.759 176.300 -0.851 0.000 0.939 710 M CA -0.160 54.819 55.300 -0.535 0.000 0.890 710 M CB 0.827 33.265 32.600 -0.270 0.000 1.383 710 M HN 0.768 nan 8.290 nan 0.000 0.381 711 E N 2.123 121.746 120.200 -0.961 0.000 2.187 711 E HA -0.202 4.147 4.350 -0.002 0.000 0.199 711 E C 0.693 177.105 176.600 -0.313 0.000 1.004 711 E CA 1.293 57.308 56.400 -0.642 0.000 0.813 711 E CB 0.427 30.038 29.700 -0.148 0.000 0.736 711 E HN 0.568 nan 8.360 nan 0.000 0.468 712 N N 0.177 118.672 118.700 -0.341 0.000 2.370 712 N HA 0.037 4.775 4.740 -0.002 0.000 0.198 712 N C 0.740 176.119 175.510 -0.219 0.000 1.156 712 N CA 0.690 53.535 53.050 -0.341 0.000 0.839 712 N CB 0.580 38.547 38.487 -0.867 0.000 0.989 712 N HN 0.257 nan 8.380 nan 0.000 0.468 713 G N 0.915 109.603 108.800 -0.186 0.000 2.574 713 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.295 713 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.295 713 G C -0.178 174.696 174.900 -0.042 0.000 1.300 713 G CA -0.128 44.921 45.100 -0.085 0.000 0.944 713 G HN 0.297 nan 8.290 nan 0.000 0.551 714 S N 0.045 115.759 115.700 0.025 0.000 2.549 714 S HA 0.192 4.661 4.470 -0.002 0.000 0.286 714 S C 1.556 176.228 174.600 0.120 0.000 1.314 714 S CA 0.169 58.400 58.200 0.052 0.000 1.062 714 S CB 1.272 64.507 63.200 0.058 0.000 0.865 714 S HN 1.155 nan 8.310 nan 0.000 0.498 715 L N 3.998 125.286 121.223 0.108 0.000 2.083 715 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 715 L C 2.129 179.136 176.870 0.229 0.000 1.083 715 L CA 2.050 57.004 54.840 0.190 0.000 0.752 715 L CB -0.825 41.304 42.059 0.117 0.000 0.899 715 L HN 0.853 nan 8.230 nan 0.000 0.433 716 D N -0.995 119.501 120.400 0.160 0.000 2.084 716 D HA -0.215 4.423 4.640 -0.002 0.000 0.194 716 D C 1.973 178.369 176.300 0.159 0.000 0.990 716 D CA 1.807 55.901 54.000 0.157 0.000 0.826 716 D CB -0.812 40.074 40.800 0.143 0.000 0.971 716 D HN 0.539 nan 8.370 nan 0.000 0.453 717 S N -0.387 115.407 115.700 0.156 0.000 2.423 717 S HA -0.126 4.343 4.470 -0.002 0.000 0.231 717 S C 2.006 176.713 174.600 0.178 0.000 1.014 717 S CA 0.401 58.687 58.200 0.143 0.000 0.965 717 S CB -1.010 62.266 63.200 0.126 0.000 0.785 717 S HN 0.270 nan 8.310 nan 0.000 0.495 718 F N 2.426 122.431 119.950 0.091 0.000 2.186 718 F HA 0.196 4.722 4.527 -0.002 0.000 0.299 718 F C 1.794 177.699 175.800 0.174 0.000 1.090 718 F CA 0.894 58.964 58.000 0.116 0.000 1.307 718 F CB -0.402 38.664 39.000 0.109 0.000 1.019 718 F HN 0.155 nan 8.300 nan 0.000 0.489 719 L N -0.200 121.051 121.223 0.047 0.000 2.156 719 L HA -0.096 4.242 4.340 -0.002 0.000 0.208 719 L C 2.504 179.398 176.870 0.040 0.000 1.095 719 L CA 0.916 55.794 54.840 0.063 0.000 0.770 719 L CB -0.556 41.617 42.059 0.190 0.000 0.914 719 L HN -0.008 nan 8.230 nan 0.000 0.439 720 R N -0.172 120.352 120.500 0.041 0.000 2.237 720 R HA -0.123 4.216 4.340 -0.002 0.000 0.219 720 R C 1.777 178.044 176.300 -0.054 0.000 1.080 720 R CA 0.779 56.890 56.100 0.018 0.000 0.995 720 R CB -0.063 30.269 30.300 0.054 0.000 0.875 720 R HN 0.498 nan 8.270 nan 0.000 0.462 721 Q N -0.438 119.304 119.800 -0.097 0.000 2.360 721 Q HA 0.103 4.442 4.340 -0.002 0.000 0.202 721 Q C 0.020 175.880 176.000 -0.233 0.000 0.915 721 Q CA 0.268 55.998 55.803 -0.122 0.000 0.943 721 Q CB 0.694 29.398 28.738 -0.056 0.000 1.064 721 Q HN 0.234 nan 8.270 nan 0.000 0.511 722 N N 1.128 119.620 118.700 -0.347 0.000 2.622 722 N HA 0.021 4.760 4.740 -0.002 0.000 0.304 722 N C -1.236 173.878 175.510 -0.659 0.000 1.844 722 N CA -0.034 52.704 53.050 -0.520 0.000 0.886 722 N CB 0.803 38.838 38.487 -0.754 0.000 1.366 722 N HN 0.119 nan 8.380 nan 0.000 0.491 723 D N 0.809 120.877 120.400 -0.554 0.000 2.520 723 D HA -0.001 4.638 4.640 -0.002 0.000 0.243 723 D C 1.277 176.947 176.300 -1.049 0.000 1.160 723 D CA 1.382 54.890 54.000 -0.821 0.000 0.877 723 D CB 0.421 40.971 40.800 -0.416 0.000 1.150 723 D HN 0.605 nan 8.370 nan 0.000 0.494 724 G N 4.113 111.752 108.800 -1.935 0.000 2.203 724 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.263 724 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.263 724 G C 0.860 175.431 174.900 -0.549 0.000 1.012 724 G CA 0.659 45.180 45.100 -0.965 0.000 0.749 724 G HN 0.560 nan 8.290 nan 0.000 0.512 725 Q N -1.396 117.977 119.800 -0.713 0.000 2.280 725 Q HA 0.485 4.824 4.340 -0.002 0.000 0.201 725 Q C 0.096 175.839 176.000 -0.429 0.000 0.890 725 Q CA 0.328 55.783 55.803 -0.579 0.000 0.947 725 Q CB 0.193 28.479 28.738 -0.754 0.000 1.081 725 Q HN 0.513 nan 8.270 nan 0.000 0.502 726 F N -1.186 118.847 119.950 0.139 0.000 2.579 726 F HA 0.486 5.011 4.527 -0.002 0.000 0.324 726 F C 0.691 176.566 175.800 0.126 0.000 1.058 726 F CA -1.606 56.483 58.000 0.149 0.000 0.944 726 F CB 0.912 40.023 39.000 0.184 0.000 1.245 726 F HN -0.264 nan 8.300 nan 0.000 0.477 727 T N -2.095 112.637 114.554 0.297 0.000 2.902 727 T HA 0.392 4.741 4.350 -0.002 0.000 0.280 727 T C 0.924 175.695 174.700 0.120 0.000 0.992 727 T CA -0.641 61.556 62.100 0.162 0.000 1.015 727 T CB 1.222 70.155 68.868 0.108 0.000 1.044 727 T HN 0.303 nan 8.240 nan 0.000 0.520 728 V N 1.391 121.348 119.914 0.073 0.000 2.490 728 V HA -0.110 4.009 4.120 -0.002 0.000 0.250 728 V C 2.508 178.615 176.094 0.021 0.000 1.061 728 V CA 1.613 63.934 62.300 0.035 0.000 1.064 728 V CB -0.947 30.890 31.823 0.023 0.000 0.670 728 V HN 0.807 nan 8.190 nan 0.000 0.461 729 I N -0.537 120.049 120.570 0.028 0.000 2.252 729 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 729 I C 2.669 178.787 176.117 0.002 0.000 1.102 729 I CA 1.452 62.761 61.300 0.015 0.000 1.385 729 I CB -0.347 37.664 38.000 0.019 0.000 1.064 729 I HN 0.364 nan 8.210 nan 0.000 0.414 730 Q N 0.586 120.391 119.800 0.009 0.000 2.020 730 Q HA -0.184 4.155 4.340 -0.002 0.000 0.202 730 Q C 2.420 178.368 176.000 -0.088 0.000 0.982 730 Q CA 1.441 57.216 55.803 -0.045 0.000 0.838 730 Q CB -0.223 28.486 28.738 -0.047 0.000 0.899 730 Q HN 0.500 nan 8.270 nan 0.000 0.423 731 L N 0.092 121.282 121.223 -0.056 0.000 2.012 731 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 731 L C 2.425 179.260 176.870 -0.058 0.000 1.073 731 L CA 0.896 55.687 54.840 -0.081 0.000 0.748 731 L CB -0.687 41.322 42.059 -0.083 0.000 0.891 731 L HN 0.098 nan 8.230 nan 0.000 0.431 732 V N 0.409 120.304 119.914 -0.032 0.000 2.392 732 V HA -0.233 3.886 4.120 -0.002 0.000 0.249 732 V C 2.626 178.719 176.094 -0.002 0.000 1.059 732 V CA 1.985 64.279 62.300 -0.010 0.000 1.051 732 V CB -1.247 30.575 31.823 -0.002 0.000 0.658 732 V HN 0.599 nan 8.190 nan 0.000 0.455 733 G N -0.753 108.036 108.800 -0.019 0.000 2.421 733 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.216 733 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.216 733 G C 1.620 176.511 174.900 -0.016 0.000 1.171 733 G CA 1.144 46.233 45.100 -0.018 0.000 0.775 733 G HN 0.431 nan 8.290 nan 0.000 0.543 734 M N -0.051 119.526 119.600 -0.039 0.000 2.108 734 M HA 0.034 4.513 4.480 -0.002 0.000 0.261 734 M C 2.570 178.884 176.300 0.023 0.000 1.066 734 M CA 1.122 56.405 55.300 -0.028 0.000 1.107 734 M CB -0.379 32.188 32.600 -0.056 0.000 1.356 734 M HN 0.151 nan 8.290 nan 0.000 0.406 735 L N -0.888 120.356 121.223 0.036 0.000 2.093 735 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 735 L C 2.710 179.693 176.870 0.189 0.000 1.085 735 L CA 1.130 56.041 54.840 0.118 0.000 0.755 735 L CB -0.735 41.379 42.059 0.091 0.000 0.904 735 L HN 0.330 nan 8.230 nan 0.000 0.435 736 R N 0.515 121.078 120.500 0.106 0.000 2.075 736 R HA -0.132 4.207 4.340 -0.002 0.000 0.232 736 R C 2.263 178.608 176.300 0.074 0.000 1.126 736 R CA 1.494 57.644 56.100 0.084 0.000 0.963 736 R CB -0.496 29.833 30.300 0.048 0.000 0.858 736 R HN 0.380 nan 8.270 nan 0.000 0.435 737 G N 1.529 110.365 108.800 0.061 0.000 2.491 737 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.218 737 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.218 737 G C 1.530 176.464 174.900 0.056 0.000 1.180 737 G CA 1.104 46.237 45.100 0.055 0.000 0.774 737 G HN 0.304 nan 8.290 nan 0.000 0.562 738 I N 1.397 122.019 120.570 0.088 0.000 2.286 738 I HA -0.175 3.994 4.170 -0.002 0.000 0.248 738 I C 3.274 179.438 176.117 0.077 0.000 1.115 738 I CA 0.952 62.317 61.300 0.108 0.000 1.392 738 I CB -0.255 37.866 38.000 0.202 0.000 1.065 738 I HN 0.256 nan 8.210 nan 0.000 0.418 739 A N 0.799 123.682 122.820 0.104 0.000 1.930 739 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 739 A C 2.555 180.070 177.584 -0.116 0.000 1.175 739 A CA 1.709 53.692 52.037 -0.089 0.000 0.627 739 A CB -0.706 18.241 19.000 -0.089 0.000 0.815 739 A HN 0.423 nan 8.150 nan 0.000 0.443 740 A N -0.468 122.324 122.820 -0.047 0.000 1.930 740 A HA 0.158 4.477 4.320 -0.002 0.000 0.217 740 A C 2.375 179.818 177.584 -0.237 0.000 1.175 740 A CA 1.835 53.850 52.037 -0.037 0.000 0.627 740 A CB -1.279 17.778 19.000 0.096 0.000 0.815 740 A HN 0.673 nan 8.150 nan 0.000 0.443 741 G N -0.946 107.677 108.800 -0.295 0.000 2.404 741 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.215 741 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.215 741 G C 1.474 176.154 174.900 -0.367 0.000 1.174 741 G CA 1.181 46.001 45.100 -0.467 0.000 0.780 741 G HN 0.320 nan 8.290 nan 0.000 0.537 742 M N 0.552 119.884 119.600 -0.448 0.000 2.229 742 M HA 0.055 4.534 4.480 -0.002 0.000 0.264 742 M C 2.290 178.126 176.300 -0.774 0.000 1.063 742 M CA 0.790 55.617 55.300 -0.787 0.000 1.114 742 M CB -0.695 30.990 32.600 -1.525 0.000 1.387 742 M HN 0.182 nan 8.290 nan 0.000 0.420 743 K N -0.222 119.892 120.400 -0.476 0.000 2.057 743 K HA -0.199 4.120 4.320 -0.002 0.000 0.206 743 K C 2.084 178.622 176.600 -0.102 0.000 1.050 743 K CA 1.372 57.563 56.287 -0.159 0.000 0.935 743 K CB -0.508 31.975 32.500 -0.027 0.000 0.715 743 K HN 0.336 nan 8.250 nan 0.000 0.439 744 Y N 1.687 121.824 120.300 -0.271 0.000 2.114 744 Y HA -0.200 4.349 4.550 -0.002 0.000 0.284 744 Y C 2.121 177.906 175.900 -0.192 0.000 1.143 744 Y CA 1.654 59.627 58.100 -0.212 0.000 1.135 744 Y CB -0.463 37.766 38.460 -0.385 0.000 0.980 744 Y HN -0.030 nan 8.280 nan 0.000 0.499 745 L N 0.015 121.099 121.223 -0.231 0.000 2.013 745 L HA -0.291 4.048 4.340 -0.002 0.000 0.212 745 L C 2.831 179.611 176.870 -0.149 0.000 1.073 745 L CA 1.373 56.046 54.840 -0.279 0.000 0.753 745 L CB -1.120 40.874 42.059 -0.108 0.000 0.890 745 L HN 0.401 nan 8.230 nan 0.000 0.432 746 A N -0.166 122.585 122.820 -0.116 0.000 1.877 746 A HA -0.247 4.071 4.320 -0.002 0.000 0.216 746 A C 1.937 179.506 177.584 -0.025 0.000 1.186 746 A CA 2.076 54.111 52.037 -0.003 0.000 0.620 746 A CB -0.604 18.455 19.000 0.100 0.000 0.822 746 A HN 0.373 nan 8.150 nan 0.000 0.443 747 D N -0.512 119.839 120.400 -0.082 0.000 2.182 747 D HA -0.108 4.531 4.640 -0.002 0.000 0.201 747 D C 1.524 177.751 176.300 -0.122 0.000 0.986 747 D CA 0.981 54.931 54.000 -0.084 0.000 0.847 747 D CB -0.222 40.524 40.800 -0.091 0.000 0.942 747 D HN 0.279 nan 8.370 nan 0.000 0.467 748 M N 0.291 119.761 119.600 -0.217 0.000 2.628 748 M HA 0.030 4.509 4.480 -0.002 0.000 0.232 748 M C -0.004 176.320 176.300 0.039 0.000 1.128 748 M CA 0.205 55.423 55.300 -0.136 0.000 1.040 748 M CB -0.561 31.901 32.600 -0.231 0.000 1.608 748 M HN -0.011 nan 8.290 nan 0.000 0.507 749 N N 0.190 118.912 118.700 0.037 0.000 2.747 749 N HA -0.256 4.483 4.740 -0.002 0.000 0.249 749 N C -0.794 174.813 175.510 0.162 0.000 1.107 749 N CA 0.606 53.707 53.050 0.085 0.000 0.707 749 N CB -1.756 36.774 38.487 0.072 0.000 1.054 749 N HN 0.461 nan 8.380 nan 0.000 0.555 750 Y N 0.382 120.707 120.300 0.043 0.000 2.331 750 Y HA 0.467 5.016 4.550 -0.002 0.000 0.338 750 Y C -0.236 175.718 175.900 0.089 0.000 0.992 750 Y CA -0.718 57.442 58.100 0.101 0.000 1.121 750 Y CB 1.190 39.724 38.460 0.125 0.000 1.184 750 Y HN -0.084 nan 8.280 nan 0.000 0.469 751 V N 7.034 126.621 119.914 -0.545 0.000 2.328 751 V HA 0.073 4.192 4.120 -0.002 0.000 0.278 751 V C 1.180 176.926 176.094 -0.580 0.000 1.021 751 V CA -0.459 61.644 62.300 -0.327 0.000 0.838 751 V CB 0.741 32.498 31.823 -0.110 0.000 0.999 751 V HN 0.939 nan 8.190 nan 0.000 0.447 752 H N 5.159 124.031 119.070 -0.329 0.000 2.353 752 H HA -0.093 4.461 4.556 -0.002 0.000 0.300 752 H C 1.804 177.067 175.328 -0.107 0.000 1.090 752 H CA 2.241 58.188 56.048 -0.167 0.000 1.327 752 H CB 0.356 30.119 29.762 0.001 0.000 1.383 752 H HN 0.728 nan 8.280 nan 0.000 0.508 753 R N -2.095 118.505 120.500 0.166 0.000 3.902 753 R HA -0.214 4.125 4.340 -0.002 0.000 0.445 753 R C 0.714 177.172 176.300 0.262 0.000 0.709 753 R CA 1.045 57.254 56.100 0.182 0.000 1.607 753 R CB -1.784 28.378 30.300 -0.230 0.000 2.233 753 R HN 0.392 nan 8.270 nan 0.000 0.430 754 A N 0.792 123.850 122.820 0.397 0.000 2.705 754 A HA 0.370 4.689 4.320 -0.002 0.000 0.294 754 A C -0.207 177.480 177.584 0.171 0.000 1.039 754 A CA -0.512 51.693 52.037 0.280 0.000 1.005 754 A CB 0.487 19.572 19.000 0.141 0.000 1.192 754 A HN 0.072 nan 8.150 nan 0.000 0.513 755 L N 1.562 122.837 121.223 0.086 0.000 2.477 755 L HA 0.579 4.918 4.340 -0.002 0.000 0.272 755 L C 0.092 176.921 176.870 -0.068 0.000 1.157 755 L CA 0.478 55.218 54.840 -0.166 0.000 0.889 755 L CB 0.160 42.221 42.059 0.002 0.000 1.158 755 L HN 0.613 nan 8.230 nan 0.000 0.473 756 A N 4.020 126.721 122.820 -0.198 0.000 2.605 756 A HA 0.686 5.005 4.320 -0.002 0.000 0.294 756 A C 0.563 178.074 177.584 -0.123 0.000 1.062 756 A CA -0.172 51.697 52.037 -0.279 0.000 0.682 756 A CB 0.432 18.804 19.000 -1.047 0.000 1.278 756 A HN 1.063 nan 8.150 nan 0.000 0.410 757 A N 1.085 123.933 122.820 0.045 0.000 1.948 757 A HA -0.201 4.117 4.320 -0.002 0.000 0.220 757 A C 1.971 179.558 177.584 0.005 0.000 1.177 757 A CA 2.178 54.252 52.037 0.061 0.000 0.636 757 A CB -0.657 18.432 19.000 0.148 0.000 0.815 757 A HN 1.119 nan 8.150 nan 0.000 0.449 758 R N -0.808 119.659 120.500 -0.055 0.000 2.193 758 R HA -0.048 4.290 4.340 -0.002 0.000 0.229 758 R C 0.194 176.456 176.300 -0.063 0.000 1.110 758 R CA 1.486 57.554 56.100 -0.054 0.000 0.988 758 R CB -0.511 29.727 30.300 -0.103 0.000 0.871 758 R HN 0.380 nan 8.270 nan 0.000 0.458 759 N N 0.694 119.333 118.700 -0.101 0.000 2.276 759 N HA 0.245 4.984 4.740 -0.002 0.000 0.212 759 N C -0.516 174.954 175.510 -0.066 0.000 1.127 759 N CA 0.189 53.191 53.050 -0.079 0.000 0.834 759 N CB 0.657 39.087 38.487 -0.095 0.000 1.014 759 N HN 0.248 nan 8.380 nan 0.000 0.491 760 I N 1.112 121.657 120.570 -0.041 0.000 2.465 760 I HA 0.321 4.489 4.170 -0.002 0.000 0.291 760 I C -0.327 175.783 176.117 -0.012 0.000 1.014 760 I CA -0.688 60.597 61.300 -0.024 0.000 1.093 760 I CB 2.047 40.038 38.000 -0.016 0.000 1.267 760 I HN -0.304 nan 8.210 nan 0.000 0.431 761 L N 6.201 127.413 121.223 -0.018 0.000 2.375 761 L HA 0.679 5.018 4.340 -0.002 0.000 0.268 761 L C -0.667 176.149 176.870 -0.089 0.000 1.058 761 L CA -0.915 53.895 54.840 -0.050 0.000 0.803 761 L CB 1.891 43.921 42.059 -0.047 0.000 1.212 761 L HN 0.252 nan 8.230 nan 0.000 0.451 762 V N 0.776 120.588 119.914 -0.169 0.000 2.709 762 V HA 0.393 4.512 4.120 -0.002 0.000 0.308 762 V C -0.535 175.374 176.094 -0.309 0.000 1.062 762 V CA -0.901 61.249 62.300 -0.249 0.000 0.901 762 V CB 1.832 33.420 31.823 -0.391 0.000 1.003 762 V HN 0.912 nan 8.190 nan 0.000 0.425 763 N N 2.138 120.693 118.700 -0.240 0.000 2.538 763 N HA 0.289 5.028 4.740 -0.002 0.000 0.292 763 N C 0.958 176.347 175.510 -0.201 0.000 1.262 763 N CA -0.274 52.649 53.050 -0.212 0.000 0.976 763 N CB 0.636 39.054 38.487 -0.116 0.000 1.161 763 N HN 0.329 nan 8.380 nan 0.000 0.598 764 S N -0.544 115.086 115.700 -0.116 0.000 2.400 764 S HA -0.132 4.337 4.470 -0.002 0.000 0.232 764 S C 0.872 175.444 174.600 -0.047 0.000 1.025 764 S CA 1.077 59.240 58.200 -0.062 0.000 0.993 764 S CB -0.606 62.595 63.200 0.001 0.000 0.808 764 S HN 0.646 nan 8.310 nan 0.000 0.478 765 N N 1.477 120.147 118.700 -0.051 0.000 2.449 765 N HA 0.193 4.932 4.740 -0.002 0.000 0.191 765 N C 0.442 175.912 175.510 -0.066 0.000 1.161 765 N CA 0.223 53.250 53.050 -0.039 0.000 0.863 765 N CB -0.176 38.293 38.487 -0.030 0.000 0.980 765 N HN 0.351 nan 8.380 nan 0.000 0.458 766 L N -1.463 119.692 121.223 -0.115 0.000 4.759 766 L HA -0.191 4.147 4.340 -0.002 0.000 0.419 766 L C -0.572 176.224 176.870 -0.124 0.000 1.093 766 L CA 0.044 54.793 54.840 -0.152 0.000 1.037 766 L CB -2.077 39.896 42.059 -0.142 0.000 2.095 766 L HN -0.081 nan 8.230 nan 0.000 0.739 767 V N 0.381 120.235 119.914 -0.100 0.000 2.521 767 V HA 0.085 4.204 4.120 -0.002 0.000 0.286 767 V C 0.890 176.941 176.094 -0.072 0.000 1.034 767 V CA -0.019 62.240 62.300 -0.068 0.000 1.045 767 V CB 1.177 32.970 31.823 -0.050 0.000 0.974 767 V HN 0.314 nan 8.190 nan 0.000 0.480 768 C N 6.055 125.329 119.300 -0.043 0.000 2.341 768 C HA 0.646 5.105 4.460 -0.002 0.000 0.338 768 C C 0.253 175.241 174.990 -0.003 0.000 1.257 768 C CA -1.087 57.913 59.018 -0.030 0.000 1.883 768 C CB 0.250 27.984 27.740 -0.010 0.000 2.334 768 C HN 0.877 nan 8.230 nan 0.000 0.524 769 K N 1.780 122.181 120.400 0.000 0.000 2.464 769 K HA 0.570 4.889 4.320 -0.002 0.000 0.253 769 K C -1.272 175.351 176.600 0.037 0.000 0.933 769 K CA -0.639 55.667 56.287 0.030 0.000 0.801 769 K CB 1.957 34.484 32.500 0.045 0.000 1.271 769 K HN 0.390 nan 8.250 nan 0.000 0.430 770 V N 1.705 121.652 119.914 0.054 0.000 2.637 770 V HA 0.140 4.259 4.120 -0.002 0.000 0.296 770 V C 0.460 176.636 176.094 0.137 0.000 1.046 770 V CA 0.234 62.554 62.300 0.034 0.000 1.066 770 V CB 1.161 33.000 31.823 0.026 0.000 0.968 770 V HN 0.881 nan 8.190 nan 0.000 0.483 771 S N 1.890 117.597 115.700 0.012 0.000 2.998 771 S HA 0.528 4.996 4.470 -0.002 0.000 0.323 771 S C -0.496 174.010 174.600 -0.156 0.000 1.141 771 S CA 0.098 58.335 58.200 0.061 0.000 0.873 771 S CB 1.243 64.492 63.200 0.083 0.000 1.315 771 S HN 1.053 nan 8.310 nan 0.000 0.637 772 D N -0.392 119.991 120.400 -0.029 0.000 3.187 772 D HA -0.151 4.488 4.640 -0.002 0.000 0.244 772 D C -0.600 175.550 176.300 -0.251 0.000 1.114 772 D CA 0.593 54.560 54.000 -0.055 0.000 0.920 772 D CB -1.518 39.279 40.800 -0.006 0.000 0.970 772 D HN 0.370 nan 8.370 nan 0.000 0.418 773 F N 0.107 120.083 119.950 0.042 0.000 2.653 773 F HA 0.391 4.917 4.527 -0.002 0.000 0.304 773 F C 1.970 177.770 175.800 0.000 0.000 1.092 773 F CA 0.232 58.242 58.000 0.017 0.000 1.279 773 F CB 0.621 39.631 39.000 0.017 0.000 1.044 773 F HN 0.272 nan 8.300 nan 0.000 0.564 798 I N -0.370 120.303 120.570 0.171 0.000 2.208 798 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 798 I C 1.895 178.021 176.117 0.014 0.000 1.097 798 I CA 1.200 62.532 61.300 0.055 0.000 1.363 798 I CB -0.196 37.784 38.000 -0.033 0.000 1.051 798 I HN 0.205 nan 8.210 nan 0.000 0.413 799 R N -0.302 120.200 120.500 0.002 0.000 2.328 799 R HA -0.103 4.236 4.340 -0.002 0.000 0.207 799 R C 1.276 177.520 176.300 -0.094 0.000 1.056 799 R CA 0.996 56.977 56.100 -0.198 0.000 1.016 799 R CB -0.642 29.455 30.300 -0.339 0.000 0.872 799 R HN 0.577 nan 8.270 nan 0.000 0.471 800 W N 1.398 122.785 121.300 0.145 0.000 2.975 800 W HA 0.240 4.899 4.660 -0.002 0.000 0.316 800 W C -0.308 176.364 176.519 0.256 0.000 1.131 800 W CA -0.265 57.219 57.345 0.231 0.000 1.624 800 W CB 0.736 30.303 29.460 0.179 0.000 1.038 800 W HN -0.095 nan 8.180 nan 0.000 0.571 801 T N 1.277 115.992 114.554 0.269 0.000 2.875 801 T HA 0.551 4.900 4.350 -0.002 0.000 0.284 801 T C 0.294 174.711 174.700 -0.471 0.000 0.995 801 T CA -0.361 61.754 62.100 0.026 0.000 1.060 801 T CB 2.237 71.115 68.868 0.015 0.000 0.967 801 T HN -0.049 nan 8.240 nan 0.000 0.476 802 A N 4.006 126.430 122.820 -0.660 0.000 2.445 802 A HA 0.408 4.727 4.320 -0.002 0.000 0.242 802 A C -1.230 175.821 177.584 -0.888 0.000 1.075 802 A CA -1.238 50.065 52.037 -1.224 0.000 0.777 802 A CB -0.230 18.408 19.000 -0.603 0.000 1.013 802 A HN 0.547 nan 8.150 nan 0.000 0.493 803 P HA -0.241 nan 4.420 nan 0.000 0.216 803 P C 0.849 177.906 177.300 -0.405 0.000 1.157 803 P CA 2.137 64.898 63.100 -0.565 0.000 0.880 803 P CB 0.089 31.512 31.700 -0.461 0.000 0.791 804 E N -0.150 119.855 120.200 -0.325 0.000 2.106 804 E HA -0.110 4.239 4.350 -0.002 0.000 0.192 804 E C 2.082 178.529 176.600 -0.256 0.000 0.984 804 E CA 1.378 57.681 56.400 -0.162 0.000 0.806 804 E CB -1.398 28.267 29.700 -0.058 0.000 0.750 804 E HN 0.161 nan 8.360 nan 0.000 0.458 805 A N 0.977 123.519 122.820 -0.463 0.000 1.969 805 A HA -0.078 4.240 4.320 -0.002 0.000 0.218 805 A C 2.239 179.485 177.584 -0.563 0.000 1.169 805 A CA 1.078 52.629 52.037 -0.811 0.000 0.635 805 A CB -0.580 17.598 19.000 -1.370 0.000 0.810 805 A HN 0.233 nan 8.150 nan 0.000 0.445 806 I N -1.251 119.076 120.570 -0.406 0.000 2.333 806 I HA -0.197 3.972 4.170 -0.002 0.000 0.246 806 I C 2.732 178.696 176.117 -0.255 0.000 1.106 806 I CA 1.552 62.697 61.300 -0.257 0.000 1.411 806 I CB -0.229 37.615 38.000 -0.260 0.000 1.082 806 I HN 0.504 nan 8.210 nan 0.000 0.420 807 Q N 0.472 120.040 119.800 -0.387 0.000 2.089 807 Q HA -0.135 4.203 4.340 -0.002 0.000 0.195 807 Q C 1.214 176.857 176.000 -0.594 0.000 0.963 807 Q CA 1.531 56.987 55.803 -0.578 0.000 0.834 807 Q CB 0.168 28.351 28.738 -0.926 0.000 0.906 807 Q HN 0.508 nan 8.270 nan 0.000 0.452 808 Y N -0.359 119.885 120.300 -0.093 0.000 2.531 808 Y HA 0.379 4.928 4.550 -0.002 0.000 0.249 808 Y C -0.132 175.756 175.900 -0.020 0.000 1.168 808 Y CA -0.432 57.636 58.100 -0.054 0.000 1.226 808 Y CB 0.893 39.315 38.460 -0.062 0.000 1.177 808 Y HN -0.005 nan 8.280 nan 0.000 0.527 809 R N -0.139 120.402 120.500 0.068 0.000 3.758 809 R HA -0.237 4.102 4.340 -0.002 0.000 0.299 809 R C -0.185 176.253 176.300 0.229 0.000 1.182 809 R CA 0.465 56.689 56.100 0.207 0.000 0.809 809 R CB -1.881 28.554 30.300 0.224 0.000 1.249 809 R HN 0.325 nan 8.270 nan 0.000 0.497 810 K N 1.106 121.516 120.400 0.018 0.000 2.206 810 K HA 0.276 4.595 4.320 -0.002 0.000 0.268 810 K C -0.774 175.752 176.600 -0.124 0.000 1.111 810 K CA 0.020 56.320 56.287 0.023 0.000 0.955 810 K CB -0.010 32.503 32.500 0.021 0.000 1.406 810 K HN -0.038 nan 8.250 nan 0.000 0.427 811 F N 2.502 122.461 119.950 0.015 0.000 2.410 811 F HA 0.391 4.916 4.527 -0.002 0.000 0.349 811 F C 0.703 176.513 175.800 0.016 0.000 1.117 811 F CA -0.195 57.813 58.000 0.013 0.000 1.104 811 F CB 1.658 40.659 39.000 0.002 0.000 1.122 811 F HN 0.477 nan 8.300 nan 0.000 0.483 812 T N -1.817 112.829 114.554 0.153 0.000 2.816 812 T HA 0.258 4.607 4.350 -0.002 0.000 0.299 812 T C 0.659 175.445 174.700 0.142 0.000 1.230 812 T CA -0.804 61.365 62.100 0.116 0.000 1.007 812 T CB 1.456 70.364 68.868 0.066 0.000 1.289 812 T HN 0.253 nan 8.240 nan 0.000 0.508 813 S N 0.278 116.063 115.700 0.142 0.000 2.402 813 S HA -0.117 4.351 4.470 -0.002 0.000 0.233 813 S C 2.360 177.076 174.600 0.192 0.000 1.030 813 S CA 1.470 59.803 58.200 0.221 0.000 1.003 813 S CB -0.888 62.445 63.200 0.221 0.000 0.813 813 S HN 0.895 nan 8.310 nan 0.000 0.477 814 A N 1.471 124.353 122.820 0.103 0.000 1.933 814 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 814 A C 2.313 179.962 177.584 0.108 0.000 1.175 814 A CA 1.887 53.958 52.037 0.057 0.000 0.628 814 A CB -0.780 18.241 19.000 0.036 0.000 0.814 814 A HN 0.641 nan 8.150 nan 0.000 0.444 815 S N -0.488 115.280 115.700 0.112 0.000 2.461 815 S HA -0.101 4.368 4.470 -0.002 0.000 0.228 815 S C 1.224 175.977 174.600 0.255 0.000 1.005 815 S CA 1.136 59.403 58.200 0.112 0.000 0.942 815 S CB -0.288 62.881 63.200 -0.051 0.000 0.776 815 S HN 0.460 nan 8.310 nan 0.000 0.514 816 D N 1.486 122.063 120.400 0.295 0.000 2.224 816 D HA 0.056 4.695 4.640 -0.002 0.000 0.205 816 D C 1.960 178.532 176.300 0.453 0.000 0.965 816 D CA 0.515 54.766 54.000 0.419 0.000 0.852 816 D CB -0.222 40.878 40.800 0.501 0.000 0.947 816 D HN 0.307 nan 8.370 nan 0.000 0.494 817 V N 0.836 120.863 119.914 0.187 0.000 2.427 817 V HA -0.172 3.947 4.120 -0.002 0.000 0.248 817 V C 2.121 178.345 176.094 0.217 0.000 1.051 817 V CA 1.063 63.315 62.300 -0.081 0.000 1.048 817 V CB -0.334 31.296 31.823 -0.322 0.000 0.666 817 V HN 0.400 nan 8.190 nan 0.000 0.456 818 W N 1.206 122.596 121.300 0.150 0.000 2.354 818 W HA -0.193 4.466 4.660 -0.002 0.000 0.315 818 W C 2.485 179.235 176.519 0.384 0.000 1.206 818 W CA 2.073 59.590 57.345 0.286 0.000 1.290 818 W CB -0.663 28.925 29.460 0.212 0.000 1.152 818 W HN 0.336 nan 8.180 nan 0.000 0.489 819 S N 0.222 116.340 115.700 0.696 0.000 2.370 819 S HA -0.295 4.174 4.470 -0.002 0.000 0.226 819 S C 1.534 176.418 174.600 0.473 0.000 1.033 819 S CA 1.779 60.347 58.200 0.613 0.000 1.011 819 S CB -1.272 62.237 63.200 0.517 0.000 0.852 819 S HN 0.430 nan 8.310 nan 0.000 0.457 820 Y N 2.591 123.090 120.300 0.331 0.000 2.207 820 Y HA -0.126 4.423 4.550 -0.002 0.000 0.287 820 Y C 2.354 178.346 175.900 0.153 0.000 1.156 820 Y CA 1.184 59.438 58.100 0.256 0.000 1.182 820 Y CB -0.948 37.684 38.460 0.286 0.000 0.979 820 Y HN 0.218 nan 8.280 nan 0.000 0.521 821 G N 0.689 109.541 108.800 0.086 0.000 2.418 821 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 821 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 821 G C 1.542 176.558 174.900 0.192 0.000 1.158 821 G CA 1.233 46.199 45.100 -0.224 0.000 0.771 821 G HN 0.394 nan 8.290 nan 0.000 0.545 822 I N 0.976 121.838 120.570 0.488 0.000 2.226 822 I HA -0.103 4.066 4.170 -0.002 0.000 0.245 822 I C 2.975 179.262 176.117 0.283 0.000 1.100 822 I CA 0.622 62.129 61.300 0.346 0.000 1.374 822 I CB -1.265 36.829 38.000 0.157 0.000 1.057 822 I HN 0.033 nan 8.210 nan 0.000 0.413 823 V N 0.767 120.804 119.914 0.205 0.000 2.332 823 V HA -0.303 3.815 4.120 -0.002 0.000 0.248 823 V C 2.687 178.760 176.094 -0.035 0.000 1.055 823 V CA 1.694 64.055 62.300 0.103 0.000 1.038 823 V CB -0.557 31.249 31.823 -0.028 0.000 0.651 823 V HN 0.351 nan 8.190 nan 0.000 0.450 824 M N -1.833 117.640 119.600 -0.212 0.000 2.149 824 M HA -0.266 4.213 4.480 -0.002 0.000 0.261 824 M C 2.072 178.361 176.300 -0.018 0.000 1.064 824 M CA 2.406 57.585 55.300 -0.200 0.000 1.102 824 M CB -0.469 31.968 32.600 -0.272 0.000 1.369 824 M HN 0.563 nan 8.290 nan 0.000 0.408 825 W N 1.540 122.797 121.300 -0.071 0.000 2.381 825 W HA -0.146 4.513 4.660 -0.001 0.000 0.301 825 W C 2.075 178.550 176.519 -0.073 0.000 1.205 825 W CA 1.530 58.856 57.345 -0.031 0.000 1.285 825 W CB -0.021 29.465 29.460 0.044 0.000 1.133 825 W HN 0.199 nan 8.180 nan 0.000 0.521 826 E N -0.458 119.888 120.200 0.243 0.000 2.077 826 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 826 E C 2.073 178.638 176.600 -0.059 0.000 0.989 826 E CA 1.754 58.234 56.400 0.133 0.000 0.800 826 E CB -0.579 29.272 29.700 0.251 0.000 0.746 826 E HN 0.159 nan 8.360 nan 0.000 0.452 827 V N 1.421 121.288 119.914 -0.079 0.000 2.270 827 V HA -0.257 3.862 4.120 -0.002 0.000 0.245 827 V C 2.235 178.117 176.094 -0.353 0.000 1.043 827 V CA 1.477 63.681 62.300 -0.161 0.000 1.014 827 V CB -0.319 31.430 31.823 -0.124 0.000 0.645 827 V HN 0.331 nan 8.190 nan 0.000 0.447 828 M N 0.823 120.220 119.600 -0.338 0.000 2.460 828 M HA -0.044 4.435 4.480 -0.002 0.000 0.263 828 M C 2.006 178.026 176.300 -0.465 0.000 1.071 828 M CA 1.660 56.718 55.300 -0.402 0.000 1.096 828 M CB -1.398 31.033 32.600 -0.282 0.000 1.408 828 M HN 0.621 nan 8.290 nan 0.000 0.463 829 S N -1.993 113.396 115.700 -0.518 0.000 2.572 829 S HA 0.085 4.554 4.470 -0.002 0.000 0.228 829 S C 0.071 174.599 174.600 -0.119 0.000 0.963 829 S CA -0.615 57.311 58.200 -0.457 0.000 0.939 829 S CB -0.584 62.029 63.200 -0.978 0.000 0.804 829 S HN 0.435 nan 8.310 nan 0.000 0.480 830 Y N 1.177 121.390 120.300 -0.146 0.000 3.168 830 Y HA -0.158 4.391 4.550 -0.002 0.000 0.207 830 Y C 1.392 177.267 175.900 -0.042 0.000 1.280 830 Y CA 0.723 58.781 58.100 -0.072 0.000 1.235 830 Y CB -1.874 36.532 38.460 -0.090 0.000 1.370 830 Y HN 0.747 nan 8.280 nan 0.000 0.537 831 G N -0.636 108.205 108.800 0.068 0.000 2.143 831 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.249 831 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.249 831 G C 0.101 175.070 174.900 0.114 0.000 0.981 831 G CA 0.180 45.346 45.100 0.110 0.000 0.665 831 G HN 0.623 nan 8.290 nan 0.000 0.528 832 E N 0.166 120.397 120.200 0.053 0.000 2.422 832 E HA 0.412 4.761 4.350 -0.002 0.000 0.260 832 E C 0.896 177.600 176.600 0.173 0.000 1.108 832 E CA -0.392 56.060 56.400 0.086 0.000 0.943 832 E CB 0.278 29.955 29.700 -0.038 0.000 0.961 832 E HN 0.449 nan 8.360 nan 0.000 0.443 833 R N 3.932 124.519 120.500 0.145 0.000 2.298 833 R HA 0.246 4.585 4.340 -0.002 0.000 0.310 833 R C -2.230 173.988 176.300 -0.137 0.000 1.068 833 R CA -1.774 54.382 56.100 0.093 0.000 0.957 833 R CB 0.519 30.890 30.300 0.118 0.000 1.003 833 R HN 0.378 nan 8.270 nan 0.000 0.454 834 P HA -0.081 nan 4.420 nan 0.000 0.262 834 P C -1.044 175.848 177.300 -0.679 0.000 1.182 834 P CA 0.578 63.161 63.100 -0.861 0.000 0.761 834 P CB 0.079 31.236 31.700 -0.904 0.000 0.795 835 Y N 0.259 119.940 120.300 -1.031 0.000 4.753 835 Y HA -0.344 4.205 4.550 -0.002 0.000 0.232 835 Y C 1.319 177.209 175.900 -0.016 0.000 1.029 835 Y CA 1.028 58.845 58.100 -0.472 0.000 1.996 835 Y CB -2.757 35.523 38.460 -0.300 0.000 1.602 835 Y HN 0.472 nan 8.280 nan 0.000 0.621 836 W N -2.028 119.287 121.300 0.025 0.000 2.152 836 W HA -0.448 4.211 4.660 -0.002 0.000 0.285 836 W C 1.616 178.173 176.519 0.063 0.000 1.275 836 W CA 1.771 59.164 57.345 0.080 0.000 1.220 836 W CB -1.610 27.900 29.460 0.084 0.000 0.889 836 W HN 0.277 nan 8.180 nan 0.000 0.529 837 D N 2.121 122.730 120.400 0.350 0.000 2.319 837 D HA 0.378 5.016 4.640 -0.002 0.000 0.230 837 D C 0.848 177.226 176.300 0.130 0.000 1.094 837 D CA 0.668 54.779 54.000 0.185 0.000 0.856 837 D CB -0.201 40.682 40.800 0.137 0.000 0.915 837 D HN 0.157 nan 8.370 nan 0.000 0.517 838 M N 1.000 120.693 119.600 0.156 0.000 2.252 838 M HA 0.182 4.661 4.480 -0.002 0.000 0.333 838 M C 0.529 176.841 176.300 0.020 0.000 1.111 838 M CA 0.243 55.587 55.300 0.075 0.000 1.140 838 M CB 1.107 33.758 32.600 0.085 0.000 1.538 838 M HN 0.038 nan 8.290 nan 0.000 0.448 839 T N 1.843 116.386 114.554 -0.017 0.000 2.882 839 T HA 0.116 4.465 4.350 -0.002 0.000 0.287 839 T C 1.288 175.943 174.700 -0.075 0.000 1.014 839 T CA -0.796 61.286 62.100 -0.031 0.000 1.049 839 T CB 0.557 69.406 68.868 -0.030 0.000 1.001 839 T HN 0.587 nan 8.240 nan 0.000 0.525 840 N N 1.184 119.845 118.700 -0.066 0.000 2.104 840 N HA -0.154 4.585 4.740 -0.002 0.000 0.190 840 N C 1.869 177.305 175.510 -0.124 0.000 1.024 840 N CA 1.160 54.150 53.050 -0.100 0.000 0.853 840 N CB -0.238 38.216 38.487 -0.055 0.000 1.008 840 N HN 0.508 nan 8.380 nan 0.000 0.424 841 Q N 1.384 121.129 119.800 -0.092 0.000 2.119 841 Q HA -0.079 4.260 4.340 -0.002 0.000 0.201 841 Q C 1.129 177.064 176.000 -0.109 0.000 0.972 841 Q CA 1.380 57.127 55.803 -0.093 0.000 0.847 841 Q CB -0.196 28.502 28.738 -0.067 0.000 0.903 841 Q HN 0.247 nan 8.270 nan 0.000 0.433 842 D N -0.988 119.347 120.400 -0.108 0.000 2.144 842 D HA -0.112 4.527 4.640 -0.002 0.000 0.200 842 D C 1.812 178.009 176.300 -0.171 0.000 0.978 842 D CA 1.240 55.169 54.000 -0.118 0.000 0.833 842 D CB 0.094 40.836 40.800 -0.097 0.000 0.961 842 D HN 0.168 nan 8.370 nan 0.000 0.470 843 V N 1.461 121.233 119.914 -0.238 0.000 2.343 843 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 843 V C 2.564 178.474 176.094 -0.307 0.000 1.051 843 V CA 1.038 63.093 62.300 -0.409 0.000 1.036 843 V CB -0.305 31.123 31.823 -0.657 0.000 0.654 843 V HN 0.170 nan 8.190 nan 0.000 0.451 844 I N 0.495 120.925 120.570 -0.233 0.000 2.179 844 I HA -0.233 3.935 4.170 -0.002 0.000 0.242 844 I C 2.410 178.450 176.117 -0.128 0.000 1.088 844 I CA 1.573 62.764 61.300 -0.182 0.000 1.357 844 I CB -0.554 37.352 38.000 -0.158 0.000 1.051 844 I HN 0.358 nan 8.210 nan 0.000 0.409 845 N N 1.168 119.801 118.700 -0.111 0.000 2.166 845 N HA -0.141 4.598 4.740 -0.002 0.000 0.186 845 N C 1.873 177.351 175.510 -0.054 0.000 1.019 845 N CA 1.606 54.610 53.050 -0.077 0.000 0.856 845 N CB -0.435 38.008 38.487 -0.073 0.000 0.993 845 N HN 0.373 nan 8.380 nan 0.000 0.426 846 A N 1.741 124.517 122.820 -0.074 0.000 1.877 846 A HA -0.097 4.222 4.320 -0.002 0.000 0.216 846 A C 2.134 179.785 177.584 0.113 0.000 1.186 846 A CA 0.960 52.985 52.037 -0.019 0.000 0.620 846 A CB -0.511 18.416 19.000 -0.122 0.000 0.822 846 A HN 0.116 nan 8.150 nan 0.000 0.443 847 I N 0.368 120.979 120.570 0.069 0.000 2.208 847 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 847 I C 2.312 178.478 176.117 0.082 0.000 1.097 847 I CA 1.721 63.087 61.300 0.111 0.000 1.363 847 I CB -1.696 36.334 38.000 0.050 0.000 1.051 847 I HN 0.498 nan 8.210 nan 0.000 0.413 848 E N 0.447 120.660 120.200 0.021 0.000 2.077 848 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 848 E C 1.716 178.341 176.600 0.041 0.000 0.989 848 E CA 0.785 57.192 56.400 0.012 0.000 0.800 848 E CB -0.133 29.553 29.700 -0.022 0.000 0.746 848 E HN 0.482 nan 8.360 nan 0.000 0.452 849 Q N 0.679 120.510 119.800 0.052 0.000 2.515 849 Q HA -0.077 4.262 4.340 -0.002 0.000 0.214 849 Q C -0.368 175.695 176.000 0.104 0.000 0.971 849 Q CA 0.595 56.438 55.803 0.067 0.000 0.952 849 Q CB -0.026 28.748 28.738 0.060 0.000 0.999 849 Q HN 0.213 nan 8.270 nan 0.000 0.524 850 D N -1.569 118.899 120.400 0.114 0.000 3.068 850 D HA -0.218 4.421 4.640 -0.002 0.000 0.218 850 D C -0.635 175.747 176.300 0.137 0.000 1.145 850 D CA 0.551 54.621 54.000 0.117 0.000 0.896 850 D CB -1.703 39.151 40.800 0.089 0.000 1.105 850 D HN 0.468 nan 8.370 nan 0.000 0.423 851 Y N 0.941 121.273 120.300 0.053 0.000 2.304 851 Y HA 0.512 5.062 4.550 -0.001 0.000 0.327 851 Y C 0.305 176.234 175.900 0.048 0.000 1.209 851 Y CA 0.025 58.158 58.100 0.056 0.000 1.299 851 Y CB 0.645 39.136 38.460 0.051 0.000 1.249 851 Y HN -0.169 nan 8.280 nan 0.000 0.519 852 R N 5.295 125.243 120.500 -0.919 0.000 2.698 852 R HA 0.366 4.705 4.340 -0.002 0.000 0.275 852 R C -1.416 174.336 176.300 -0.912 0.000 1.001 852 R CA -1.167 54.522 56.100 -0.685 0.000 0.896 852 R CB 1.660 31.843 30.300 -0.194 0.000 1.218 852 R HN 0.844 nan 8.270 nan 0.000 0.462 853 L N 3.682 124.436 121.223 -0.782 0.000 2.525 853 L HA 0.112 4.450 4.340 -0.002 0.000 0.278 853 L C -1.764 175.151 176.870 0.074 0.000 1.218 853 L CA -1.067 53.422 54.840 -0.584 0.000 0.878 853 L CB 0.031 41.307 42.059 -1.304 0.000 1.127 853 L HN 0.188 nan 8.230 nan 0.000 0.492 854 P HA 0.179 nan 4.420 nan 0.000 0.275 854 P C -2.565 174.808 177.300 0.122 0.000 1.266 854 P CA -1.300 61.910 63.100 0.183 0.000 0.793 854 P CB -0.010 31.840 31.700 0.250 0.000 1.074 855 P HA 0.251 nan 4.420 nan 0.000 0.276 855 P C -2.309 174.946 177.300 -0.076 0.000 1.243 855 P CA -0.876 61.990 63.100 -0.389 0.000 0.768 855 P CB -0.764 30.657 31.700 -0.464 0.000 0.856 856 P HA 0.147 nan 4.420 nan 0.000 0.272 856 P C 0.088 177.322 177.300 -0.110 0.000 1.230 856 P CA -0.319 62.651 63.100 -0.217 0.000 0.788 856 P CB 0.375 31.763 31.700 -0.520 0.000 0.949 857 M N 2.375 121.938 119.600 -0.062 0.000 2.248 857 M HA -0.091 4.388 4.480 -0.002 0.000 0.343 857 M C 0.055 176.347 176.300 -0.014 0.000 1.243 857 M CA 1.144 56.432 55.300 -0.020 0.000 1.025 857 M CB -0.290 32.313 32.600 0.005 0.000 1.759 857 M HN 0.433 nan 8.290 nan 0.000 0.452 858 D N 2.090 122.486 120.400 -0.007 0.000 2.837 858 D HA -0.191 4.448 4.640 -0.002 0.000 0.230 858 D C -0.745 175.549 176.300 -0.011 0.000 1.152 858 D CA 0.704 54.706 54.000 0.004 0.000 0.736 858 D CB -1.470 39.351 40.800 0.034 0.000 1.084 858 D HN 0.681 nan 8.370 nan 0.000 0.429 859 C N 1.118 120.398 119.300 -0.034 0.000 2.281 859 C HA 0.486 4.945 4.460 -0.002 0.000 0.325 859 C C -2.177 172.801 174.990 -0.020 0.000 1.282 859 C CA -1.748 57.245 59.018 -0.042 0.000 1.640 859 C CB 0.531 28.227 27.740 -0.074 0.000 2.288 859 C HN -0.028 nan 8.230 nan 0.000 0.507 860 P HA 0.054 nan 4.420 nan 0.000 0.264 860 P C 0.846 178.159 177.300 0.022 0.000 1.193 860 P CA 0.427 63.530 63.100 0.004 0.000 0.763 860 P CB 0.785 32.486 31.700 0.002 0.000 0.810 861 S N 3.081 118.798 115.700 0.027 0.000 2.402 861 S HA -0.272 4.197 4.470 -0.002 0.000 0.233 861 S C 1.846 176.478 174.600 0.053 0.000 1.030 861 S CA 1.280 59.514 58.200 0.057 0.000 1.003 861 S CB -1.166 62.059 63.200 0.042 0.000 0.813 861 S HN 0.473 nan 8.310 nan 0.000 0.477 862 A N 2.150 124.982 122.820 0.020 0.000 1.902 862 A HA 0.147 4.466 4.320 -0.002 0.000 0.217 862 A C 2.341 179.916 177.584 -0.015 0.000 1.181 862 A CA 1.415 53.451 52.037 -0.001 0.000 0.623 862 A CB -0.803 18.193 19.000 -0.006 0.000 0.818 862 A HN 0.549 nan 8.150 nan 0.000 0.443 863 L N -1.484 119.737 121.223 -0.004 0.000 2.056 863 L HA -0.200 4.139 4.340 -0.002 0.000 0.207 863 L C 2.694 179.543 176.870 -0.034 0.000 1.078 863 L CA 1.663 56.488 54.840 -0.024 0.000 0.749 863 L CB -0.823 41.224 42.059 -0.020 0.000 0.901 863 L HN 0.623 nan 8.230 nan 0.000 0.433 864 H N 0.093 119.111 119.070 -0.086 0.000 2.387 864 H HA -0.220 4.335 4.556 -0.002 0.000 0.299 864 H C 2.305 177.544 175.328 -0.147 0.000 1.090 864 H CA 1.761 57.750 56.048 -0.097 0.000 1.332 864 H CB 0.404 30.151 29.762 -0.025 0.000 1.386 864 H HN 0.273 nan 8.280 nan 0.000 0.516 865 Q N 1.124 120.829 119.800 -0.158 0.000 2.170 865 Q HA -0.095 4.244 4.340 -0.002 0.000 0.203 865 Q C 2.508 178.347 176.000 -0.269 0.000 0.976 865 Q CA 1.148 56.822 55.803 -0.216 0.000 0.858 865 Q CB -0.517 28.164 28.738 -0.096 0.000 0.907 865 Q HN 0.568 nan 8.270 nan 0.000 0.433 866 L N -0.752 120.333 121.223 -0.230 0.000 2.093 866 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 866 L C 2.149 178.772 176.870 -0.412 0.000 1.085 866 L CA 1.147 55.846 54.840 -0.234 0.000 0.755 866 L CB -0.126 41.849 42.059 -0.140 0.000 0.904 866 L HN 0.413 nan 8.230 nan 0.000 0.435 867 M N -0.692 118.559 119.600 -0.582 0.000 2.067 867 M HA -0.279 4.200 4.480 -0.002 0.000 0.260 867 M C 2.219 177.709 176.300 -1.350 0.000 1.069 867 M CA 1.791 56.411 55.300 -1.133 0.000 1.117 867 M CB -0.481 31.391 32.600 -1.213 0.000 1.334 867 M HN 0.227 nan 8.290 nan 0.000 0.407 868 L N 0.067 120.763 121.223 -0.879 0.000 2.081 868 L HA -0.274 4.065 4.340 -0.002 0.000 0.212 868 L C 1.971 178.642 176.870 -0.331 0.000 1.080 868 L CA 1.025 55.577 54.840 -0.481 0.000 0.754 868 L CB -0.931 40.916 42.059 -0.353 0.000 0.893 868 L HN 0.341 nan 8.230 nan 0.000 0.433 869 D N -0.630 119.569 120.400 -0.336 0.000 2.144 869 D HA -0.132 4.507 4.640 -0.002 0.000 0.200 869 D C 2.239 178.413 176.300 -0.210 0.000 0.978 869 D CA 1.218 55.096 54.000 -0.205 0.000 0.833 869 D CB -0.265 40.431 40.800 -0.173 0.000 0.961 869 D HN 0.391 nan 8.370 nan 0.000 0.470 870 C N 0.359 119.431 119.300 -0.380 0.000 2.432 870 C HA -0.097 4.362 4.460 -0.002 0.000 0.280 870 C C 1.387 176.247 174.990 -0.218 0.000 1.353 870 C CA -0.195 58.631 59.018 -0.320 0.000 1.766 870 C CB -0.875 26.602 27.740 -0.439 0.000 1.924 870 C HN 0.413 nan 8.230 nan 0.000 0.509 871 W N 1.593 122.645 121.300 -0.412 0.000 3.121 871 W HA 0.357 5.016 4.660 -0.001 0.000 0.441 871 W C 0.346 176.752 176.519 -0.189 0.000 0.878 871 W CA -0.722 56.171 57.345 -0.752 0.000 2.101 871 W CB -1.472 27.361 29.460 -1.044 0.000 1.067 871 W HN 0.483 nan 8.180 nan 0.000 0.834 872 Q N 0.656 120.582 119.800 0.210 0.000 2.286 872 Q HA 0.073 4.412 4.340 -0.002 0.000 0.257 872 Q C 1.626 177.823 176.000 0.328 0.000 0.941 872 Q CA -0.055 55.887 55.803 0.232 0.000 0.912 872 Q CB 1.873 30.709 28.738 0.164 0.000 1.192 872 Q HN 0.095 nan 8.270 nan 0.000 0.410 873 K N 1.721 122.286 120.400 0.275 0.000 2.059 873 K HA -0.201 4.117 4.320 -0.002 0.000 0.212 873 K C 0.354 177.002 176.600 0.080 0.000 1.050 873 K CA 1.294 57.697 56.287 0.192 0.000 0.927 873 K CB 0.191 32.766 32.500 0.124 0.000 0.714 873 K HN 0.590 nan 8.250 nan 0.000 0.447 874 D N 0.208 120.614 120.400 0.010 0.000 2.352 874 D HA -0.017 4.622 4.640 -0.002 0.000 0.245 874 D C 0.983 177.207 176.300 -0.128 0.000 1.224 874 D CA -0.074 53.819 54.000 -0.178 0.000 0.879 874 D CB 0.761 41.198 40.800 -0.604 0.000 1.057 874 D HN 0.241 nan 8.370 nan 0.000 0.491 875 R N 3.559 124.021 120.500 -0.064 0.000 2.139 875 R HA -0.180 4.159 4.340 -0.002 0.000 0.243 875 R C 0.953 177.236 176.300 -0.030 0.000 1.145 875 R CA 1.035 57.129 56.100 -0.010 0.000 0.976 875 R CB -0.273 30.018 30.300 -0.014 0.000 0.866 875 R HN 0.293 nan 8.270 nan 0.000 0.449 876 N N 0.769 119.408 118.700 -0.102 0.000 2.289 876 N HA -0.142 4.597 4.740 -0.002 0.000 0.184 876 N C 1.191 176.745 175.510 0.074 0.000 1.016 876 N CA 1.390 54.414 53.050 -0.042 0.000 0.872 876 N CB -0.222 38.226 38.487 -0.066 0.000 0.973 876 N HN 0.651 nan 8.380 nan 0.000 0.433 877 H N -0.141 118.939 119.070 0.017 0.000 2.551 877 H HA 0.187 4.742 4.556 -0.002 0.000 0.266 877 H C 0.406 175.731 175.328 -0.004 0.000 0.964 877 H CA -0.297 55.755 56.048 0.007 0.000 1.180 877 H CB 0.479 30.250 29.762 0.016 0.000 1.408 877 H HN -0.010 nan 8.280 nan 0.000 0.563 878 R N 2.713 123.273 120.500 0.101 0.000 2.543 878 R HA 0.085 4.424 4.340 -0.002 0.000 0.277 878 R C -2.169 174.117 176.300 -0.022 0.000 1.074 878 R CA -1.636 54.484 56.100 0.032 0.000 1.076 878 R CB 0.115 30.436 30.300 0.036 0.000 0.993 878 R HN 0.168 nan 8.270 nan 0.000 0.459 879 P HA 0.033 nan 4.420 nan 0.000 0.272 879 P C -0.934 176.268 177.300 -0.163 0.000 1.240 879 P CA -0.102 62.938 63.100 -0.100 0.000 0.791 879 P CB 0.718 32.347 31.700 -0.118 0.000 0.978 880 K N 0.721 121.043 120.400 -0.129 0.000 2.098 880 K HA 0.221 4.540 4.320 -0.002 0.000 0.261 880 K C 1.272 177.777 176.600 -0.159 0.000 0.987 880 K CA -0.628 55.581 56.287 -0.129 0.000 0.916 880 K CB 0.137 32.623 32.500 -0.023 0.000 1.039 880 K HN 0.320 nan 8.250 nan 0.000 0.455 881 F N 0.919 120.817 119.950 -0.087 0.000 2.192 881 F HA -0.191 4.335 4.527 -0.002 0.000 0.301 881 F C 2.203 177.933 175.800 -0.117 0.000 1.079 881 F CA 1.984 59.893 58.000 -0.152 0.000 1.303 881 F CB -0.641 38.271 39.000 -0.146 0.000 1.024 881 F HN 0.824 nan 8.300 nan 0.000 0.494 882 G N -0.893 107.969 108.800 0.103 0.000 2.440 882 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.218 882 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.218 882 G C 1.526 176.435 174.900 0.015 0.000 1.154 882 G CA 0.742 45.874 45.100 0.053 0.000 0.767 882 G HN 0.350 nan 8.290 nan 0.000 0.552 883 Q N -0.211 119.582 119.800 -0.012 0.000 2.046 883 Q HA 0.028 4.367 4.340 -0.002 0.000 0.200 883 Q C 2.638 178.612 176.000 -0.044 0.000 0.975 883 Q CA 0.958 56.743 55.803 -0.030 0.000 0.836 883 Q CB -0.218 28.492 28.738 -0.046 0.000 0.896 883 Q HN 0.516 nan 8.270 nan 0.000 0.428 884 I N 0.175 120.697 120.570 -0.078 0.000 2.151 884 I HA -0.329 3.840 4.170 -0.002 0.000 0.243 884 I C 2.231 178.323 176.117 -0.042 0.000 1.080 884 I CA 1.093 62.337 61.300 -0.093 0.000 1.339 884 I CB -0.438 37.436 38.000 -0.210 0.000 1.039 884 I HN 0.070 nan 8.210 nan 0.000 0.409 885 V N 1.300 121.201 119.914 -0.022 0.000 2.255 885 V HA -0.312 3.807 4.120 -0.002 0.000 0.247 885 V C 2.195 178.292 176.094 0.005 0.000 1.051 885 V CA 2.193 64.495 62.300 0.003 0.000 1.018 885 V CB -0.909 30.926 31.823 0.020 0.000 0.641 885 V HN 0.471 nan 8.190 nan 0.000 0.445 886 N N 0.078 118.779 118.700 0.001 0.000 2.104 886 N HA -0.155 4.584 4.740 -0.002 0.000 0.190 886 N C 1.889 177.396 175.510 -0.004 0.000 1.024 886 N CA 2.042 55.092 53.050 0.000 0.000 0.853 886 N CB -0.739 37.747 38.487 -0.002 0.000 1.008 886 N HN 0.490 nan 8.380 nan 0.000 0.424 887 T N 2.103 116.650 114.554 -0.012 0.000 2.708 887 T HA -0.012 4.337 4.350 -0.002 0.000 0.266 887 T C 2.188 176.885 174.700 -0.005 0.000 1.037 887 T CA 0.683 62.774 62.100 -0.015 0.000 1.146 887 T CB -0.274 68.578 68.868 -0.027 0.000 0.865 887 T HN 0.138 nan 8.240 nan 0.000 0.435 888 L N 0.841 122.067 121.223 0.004 0.000 2.046 888 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 888 L C 2.538 179.414 176.870 0.010 0.000 1.077 888 L CA 1.166 56.015 54.840 0.014 0.000 0.747 888 L CB -0.530 41.548 42.059 0.033 0.000 0.896 888 L HN 0.173 nan 8.230 nan 0.000 0.432 889 D N 0.029 120.435 120.400 0.009 0.000 2.178 889 D HA -0.202 4.437 4.640 -0.002 0.000 0.201 889 D C 2.111 178.414 176.300 0.004 0.000 0.980 889 D CA 1.073 55.078 54.000 0.008 0.000 0.842 889 D CB 0.044 40.849 40.800 0.009 0.000 0.948 889 D HN 0.255 nan 8.370 nan 0.000 0.472 890 K N 0.197 120.598 120.400 0.001 0.000 2.211 890 K HA -0.035 4.284 4.320 -0.002 0.000 0.203 890 K C 2.062 178.662 176.600 -0.000 0.000 1.050 890 K CA 0.555 56.841 56.287 -0.001 0.000 0.945 890 K CB 0.072 32.569 32.500 -0.004 0.000 0.732 890 K HN 0.079 nan 8.250 nan 0.000 0.451 891 M N 0.396 119.996 119.600 0.000 0.000 2.319 891 M HA -0.104 4.375 4.480 -0.002 0.000 0.265 891 M C 1.673 177.975 176.300 0.003 0.000 1.068 891 M CA 0.812 56.112 55.300 0.001 0.000 1.118 891 M CB -0.032 32.569 32.600 0.001 0.000 1.395 891 M HN 0.113 nan 8.290 nan 0.000 0.435 892 I N 0.177 120.750 120.570 0.004 0.000 2.406 892 I HA -0.147 4.022 4.170 -0.002 0.000 0.249 892 I C 2.337 178.456 176.117 0.004 0.000 1.122 892 I CA 1.272 62.574 61.300 0.005 0.000 1.431 892 I CB -1.020 36.983 38.000 0.005 0.000 1.087 892 I HN 0.321 nan 8.210 nan 0.000 0.424 893 R N 1.154 121.656 120.500 0.003 0.000 2.075 893 R HA -0.054 4.285 4.340 -0.002 0.000 0.232 893 R C 0.265 176.567 176.300 0.002 0.000 1.126 893 R CA 0.895 56.996 56.100 0.002 0.000 0.963 893 R CB -0.202 30.099 30.300 0.002 0.000 0.858 893 R HN 0.388 nan 8.270 nan 0.000 0.435 894 N N 1.058 119.759 118.700 0.002 0.000 3.112 894 N HA 0.150 4.889 4.740 -0.002 0.000 0.270 894 N C -2.304 173.207 175.510 0.003 0.000 1.385 894 N CA -1.322 51.729 53.050 0.002 0.000 0.986 894 N CB 1.362 39.849 38.487 0.000 0.000 1.261 894 N HN -0.048 nan 8.380 nan 0.000 0.495 895 P HA -0.090 nan 4.420 nan 0.000 0.222 895 P C 0.914 178.217 177.300 0.005 0.000 1.142 895 P CA 1.030 64.133 63.100 0.005 0.000 0.788 895 P CB 0.382 32.086 31.700 0.007 0.000 0.767 896 N N -1.328 117.375 118.700 0.004 0.000 2.446 896 N HA -0.047 4.692 4.740 -0.002 0.000 0.179 896 N C 1.514 177.026 175.510 0.003 0.000 1.054 896 N CA 1.031 54.083 53.050 0.004 0.000 0.905 896 N CB -0.297 38.191 38.487 0.003 0.000 0.973 896 N HN 0.255 nan 8.380 nan 0.000 0.448 897 S N 0.159 115.860 115.700 0.002 0.000 2.481 897 S HA 0.072 4.541 4.470 -0.002 0.000 0.231 897 S C 1.710 176.311 174.600 0.001 0.000 0.996 897 S CA 0.327 58.528 58.200 0.000 0.000 0.942 897 S CB -0.242 62.957 63.200 -0.002 0.000 0.768 897 S HN 0.218 nan 8.310 nan 0.000 0.520 898 L N 0.016 121.240 121.223 0.002 0.000 2.585 898 L HA 0.266 4.605 4.340 -0.002 0.000 0.226 898 L C 2.914 179.787 176.870 0.005 0.000 1.113 898 L CA 0.567 55.408 54.840 0.003 0.000 0.876 898 L CB -0.510 41.551 42.059 0.004 0.000 1.072 898 L HN 0.459 nan 8.230 nan 0.000 0.468 899 K N 1.249 121.652 120.400 0.005 0.000 2.057 899 K HA 0.164 4.483 4.320 -0.002 0.000 0.206 899 K C 1.318 177.921 176.600 0.005 0.000 1.050 899 K CA 0.968 57.259 56.287 0.006 0.000 0.935 899 K CB -0.865 31.638 32.500 0.005 0.000 0.715 899 K HN 0.317 nan 8.250 nan 0.000 0.439 900 A N 1.364 124.187 122.820 0.005 0.000 2.526 900 A HA 0.443 4.762 4.320 -0.002 0.000 0.287 900 A C 0.485 178.073 177.584 0.006 0.000 1.232 900 A CA 0.077 52.117 52.037 0.005 0.000 0.900 900 A CB -0.849 18.154 19.000 0.006 0.000 1.077 900 A HN 0.624 nan 8.150 nan 0.000 0.535 901 M N 0.000 119.603 119.600 0.005 0.000 2.572 901 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 901 M CA 0.000 55.301 55.300 0.003 0.000 0.988 901 M CB 0.000 32.600 32.600 0.001 0.000 1.302 901 M HN 0.000 nan 8.290 nan 0.000 0.411