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 3kul_1_A DATA FIRST_RESID 627 DATA SEQUENCE TREIEASRIH IEKIIGSGDS GEVCYGRLRV PGQRDVPVAI KALKAGYTER DATA SEQUENCE QRRDFLSEAS IMGQFDHPNI IRLEGVVTRG RLAMIVTEYM ENGSLDTFLR DATA SEQUENCE THDGQFTIMQ LVGMLRGVGA GMRYLSDLGY VHRDLAARNV LVDSNLVCKV DATA SEQUENCE SDFGLSRVLE XXXXAAYTTT XXXIPIRWTA PEAIAFRTFS SASDVWSFGV DATA SEQUENCE VMWEVLAYGE RPYWNMTNRD VISSVEEGYR LPAPMGCPHA LHQLMLDCWH DATA SEQUENCE KDRAQRPRFS QIVSVLDALI RSPE 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 627 T HA 0.000 nan 4.350 nan 0.000 0.228 627 T C 0.000 174.697 174.700 -0.004 0.000 1.109 627 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 627 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 628 R N 0.242 120.738 120.500 -0.008 0.000 2.312 628 R HA 0.219 4.558 4.340 -0.000 0.000 0.205 628 R C 0.062 176.360 176.300 -0.002 0.000 0.904 628 R CA -0.194 55.901 56.100 -0.008 0.000 1.052 628 R CB 0.241 30.531 30.300 -0.018 0.000 1.014 628 R HN 0.507 nan 8.270 nan 0.000 0.503 629 E N 1.523 121.723 120.200 0.000 0.000 2.417 629 E HA 0.022 4.372 4.350 -0.000 0.000 0.261 629 E C -0.815 175.790 176.600 0.009 0.000 1.000 629 E CA 0.433 56.836 56.400 0.006 0.000 0.919 629 E CB 0.382 30.086 29.700 0.007 0.000 0.955 629 E HN 0.086 nan 8.360 nan 0.000 0.455 630 I N 4.219 124.797 120.570 0.013 0.000 2.378 630 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 630 I C -0.054 176.071 176.117 0.015 0.000 0.992 630 I CA -1.081 60.227 61.300 0.014 0.000 1.154 630 I CB 1.547 39.557 38.000 0.017 0.000 1.315 630 I HN 0.554 nan 8.210 nan 0.000 0.448 631 E N 5.738 125.946 120.200 0.013 0.000 2.338 631 E HA 0.330 4.680 4.350 -0.000 0.000 0.272 631 E C 0.808 177.417 176.600 0.015 0.000 1.029 631 E CA -0.276 56.131 56.400 0.013 0.000 0.872 631 E CB 1.379 31.086 29.700 0.011 0.000 1.015 631 E HN 0.661 nan 8.360 nan 0.000 0.417 632 A N 3.565 126.393 122.820 0.013 0.000 1.948 632 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 632 A C 2.161 179.754 177.584 0.015 0.000 1.177 632 A CA 2.286 54.330 52.037 0.012 0.000 0.636 632 A CB -1.324 17.681 19.000 0.008 0.000 0.815 632 A HN 0.867 nan 8.150 nan 0.000 0.449 633 S N -0.536 115.174 115.700 0.016 0.000 2.500 633 S HA -0.111 4.358 4.470 -0.000 0.000 0.239 633 S C 1.666 176.284 174.600 0.031 0.000 0.989 633 S CA 1.040 59.254 58.200 0.022 0.000 0.951 633 S CB -0.443 62.769 63.200 0.019 0.000 0.759 633 S HN 0.627 nan 8.310 nan 0.000 0.523 634 R N -0.051 120.466 120.500 0.028 0.000 2.307 634 R HA 0.359 4.699 4.340 -0.000 0.000 0.199 634 R C -0.085 176.241 176.300 0.044 0.000 1.000 634 R CA 0.358 56.477 56.100 0.031 0.000 1.023 634 R CB -0.114 30.200 30.300 0.023 0.000 0.908 634 R HN 0.457 nan 8.270 nan 0.000 0.473 635 I N 0.292 120.889 120.570 0.045 0.000 2.354 635 I HA 0.123 4.293 4.170 -0.000 0.000 0.292 635 I C -0.465 175.700 176.117 0.079 0.000 0.989 635 I CA -0.776 60.556 61.300 0.053 0.000 1.188 635 I CB 1.309 39.325 38.000 0.027 0.000 1.342 635 I HN -0.007 nan 8.210 nan 0.000 0.457 636 H N 6.757 125.826 119.070 -0.002 0.000 2.481 636 H HA 0.582 5.137 4.556 -0.001 0.000 0.333 636 H C -1.029 174.298 175.328 -0.002 0.000 1.066 636 H CA -0.410 55.636 56.048 -0.003 0.000 1.209 636 H CB 1.134 30.892 29.762 -0.006 0.000 1.445 636 H HN 0.423 nan 8.280 nan 0.000 0.488 637 I N 5.443 125.837 120.570 -0.293 0.000 2.354 637 I HA 0.158 4.328 4.170 -0.000 0.000 0.292 637 I C 0.674 176.693 176.117 -0.162 0.000 0.989 637 I CA -0.176 61.034 61.300 -0.150 0.000 1.188 637 I CB 1.752 39.681 38.000 -0.119 0.000 1.342 637 I HN 0.807 nan 8.210 nan 0.000 0.457 638 E N 4.953 125.150 120.200 -0.005 0.000 2.541 638 E HA 0.184 4.534 4.350 -0.000 0.000 0.219 638 E C 0.075 176.709 176.600 0.057 0.000 0.922 638 E CA -0.209 56.208 56.400 0.029 0.000 1.095 638 E CB 1.204 30.956 29.700 0.087 0.000 1.112 638 E HN 0.450 nan 8.360 nan 0.000 0.516 639 K N 1.193 121.651 120.400 0.096 0.000 2.501 639 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 639 K C -1.713 174.954 176.600 0.112 0.000 0.934 639 K CA -0.568 55.800 56.287 0.135 0.000 0.797 639 K CB 1.967 34.610 32.500 0.238 0.000 1.270 639 K HN -0.021 nan 8.250 nan 0.000 0.431 640 I N 5.121 125.737 120.570 0.077 0.000 2.533 640 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 640 I C -0.878 175.272 176.117 0.056 0.000 1.056 640 I CA -0.951 60.373 61.300 0.040 0.000 1.057 640 I CB 1.936 39.941 38.000 0.009 0.000 1.240 640 I HN 0.502 nan 8.210 nan 0.000 0.423 641 I N 3.408 124.006 120.570 0.047 0.000 2.686 641 I HA 0.441 4.611 4.170 -0.000 0.000 0.295 641 I C 0.543 176.681 176.117 0.035 0.000 1.114 641 I CA -0.502 60.834 61.300 0.060 0.000 1.038 641 I CB 2.225 40.289 38.000 0.107 0.000 1.238 641 I HN 0.624 nan 8.210 nan 0.000 0.420 642 G N 2.088 110.909 108.800 0.035 0.000 2.414 642 G HA2 0.291 4.251 3.960 -0.000 0.000 0.236 642 G HA3 0.291 4.251 3.960 -0.000 0.000 0.236 642 G C -0.267 174.651 174.900 0.030 0.000 1.293 642 G CA 0.017 45.133 45.100 0.027 0.000 0.869 642 G HN 0.471 nan 8.290 nan 0.000 0.556 643 S N 1.825 117.539 115.700 0.023 0.000 2.542 643 S HA 0.565 5.034 4.470 -0.000 0.000 0.245 643 S C 1.036 175.650 174.600 0.025 0.000 1.325 643 S CA 0.672 58.888 58.200 0.026 0.000 1.176 643 S CB -0.317 62.898 63.200 0.025 0.000 1.045 643 S HN 2.059 nan 8.310 nan 0.000 0.481 644 G N 5.097 113.912 108.800 0.025 0.000 2.651 644 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.315 644 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.315 644 G C 0.511 175.424 174.900 0.022 0.000 1.258 644 G CA 0.981 46.096 45.100 0.024 0.000 1.002 644 G HN 0.681 nan 8.290 nan 0.000 0.551 645 D N -0.067 120.347 120.400 0.022 0.000 2.259 645 D HA 0.096 4.736 4.640 -0.000 0.000 0.216 645 D C 2.024 178.336 176.300 0.020 0.000 0.961 645 D CA 1.784 55.797 54.000 0.021 0.000 0.878 645 D CB -0.208 40.606 40.800 0.023 0.000 1.009 645 D HN 1.044 nan 8.370 nan 0.000 0.490 646 S N -0.563 115.150 115.700 0.020 0.000 3.082 646 S HA 0.484 4.953 4.470 -0.000 0.000 0.253 646 S C 0.430 175.030 174.600 -0.000 0.000 0.961 646 S CA -0.509 57.702 58.200 0.018 0.000 1.129 646 S CB 0.859 64.078 63.200 0.031 0.000 1.083 646 S HN 0.345 nan 8.310 nan 0.000 0.605 647 G N 1.300 110.102 108.800 0.003 0.000 2.537 647 G HA2 0.707 4.666 3.960 -0.000 0.000 0.308 647 G HA3 0.707 4.666 3.960 -0.000 0.000 0.308 647 G C -1.176 173.722 174.900 -0.003 0.000 1.237 647 G CA -0.856 44.241 45.100 -0.005 0.000 0.968 647 G HN 0.431 nan 8.290 nan 0.000 0.481 648 E N -1.137 119.056 120.200 -0.012 0.000 2.393 648 E HA 0.674 5.023 4.350 -0.000 0.000 0.273 648 E C -1.767 174.817 176.600 -0.026 0.000 0.918 648 E CA -0.929 55.464 56.400 -0.013 0.000 0.773 648 E CB 2.499 32.188 29.700 -0.017 0.000 1.275 648 E HN 0.285 nan 8.360 nan 0.000 0.451 649 V N 0.956 120.841 119.914 -0.049 0.000 2.604 649 V HA 0.446 4.566 4.120 -0.000 0.000 0.305 649 V C -0.718 175.247 176.094 -0.215 0.000 1.043 649 V CA -0.503 61.714 62.300 -0.138 0.000 0.888 649 V CB 1.507 33.254 31.823 -0.127 0.000 0.995 649 V HN 0.918 nan 8.190 nan 0.000 0.429 650 C N 3.856 122.955 119.300 -0.335 0.000 2.707 650 C HA 0.798 5.258 4.460 -0.000 0.000 0.313 650 C C -0.995 173.692 174.990 -0.505 0.000 1.209 650 C CA -1.227 57.623 59.018 -0.280 0.000 1.635 650 C CB 1.432 29.104 27.740 -0.114 0.000 2.206 650 C HN 0.774 nan 8.230 nan 0.000 0.485 651 Y N 0.249 120.576 120.300 0.045 0.000 2.485 651 Y HA 0.824 5.373 4.550 -0.001 0.000 0.345 651 Y C 0.706 176.591 175.900 -0.024 0.000 0.998 651 Y CA 0.244 58.361 58.100 0.028 0.000 1.059 651 Y CB 2.137 40.628 38.460 0.051 0.000 1.234 651 Y HN 1.050 nan 8.280 nan 0.000 0.461 652 G N 1.211 110.061 108.800 0.083 0.000 2.485 652 G HA2 0.548 4.508 3.960 -0.000 0.000 0.182 652 G HA3 0.548 4.508 3.960 -0.000 0.000 0.182 652 G C -1.660 173.249 174.900 0.015 0.000 1.172 652 G CA -1.148 43.985 45.100 0.055 0.000 0.996 652 G HN 0.425 nan 8.290 nan 0.000 0.496 653 R N -0.959 119.580 120.500 0.065 0.000 2.771 653 R HA 0.670 5.009 4.340 -0.000 0.000 0.274 653 R C -1.785 174.547 176.300 0.053 0.000 0.987 653 R CA -0.755 55.365 56.100 0.034 0.000 0.908 653 R CB 2.549 32.853 30.300 0.006 0.000 1.213 653 R HN 0.462 nan 8.270 nan 0.000 0.468 654 L N 1.913 123.156 121.223 0.034 0.000 2.333 654 L HA 0.458 4.797 4.340 -0.000 0.000 0.280 654 L C -0.594 176.289 176.870 0.022 0.000 1.004 654 L CA -0.615 54.245 54.840 0.034 0.000 0.820 654 L CB 1.332 43.411 42.059 0.033 0.000 1.247 654 L HN 0.383 nan 8.230 nan 0.000 0.416 655 R N 3.858 124.372 120.500 0.022 0.000 2.442 655 R HA 0.434 4.774 4.340 -0.000 0.000 0.291 655 R C -1.130 175.177 176.300 0.012 0.000 1.069 655 R CA -0.270 55.837 56.100 0.013 0.000 1.022 655 R CB 0.788 31.096 30.300 0.014 0.000 0.976 655 R HN 0.478 nan 8.270 nan 0.000 0.443 656 V N 6.065 125.984 119.914 0.008 0.000 2.482 656 V HA 0.219 4.339 4.120 -0.000 0.000 0.295 656 V C -2.062 174.035 176.094 0.005 0.000 1.026 656 V CA -1.989 60.316 62.300 0.008 0.000 0.856 656 V CB 2.040 33.869 31.823 0.009 0.000 1.001 656 V HN 0.647 nan 8.190 nan 0.000 0.424 657 P HA 0.036 nan 4.420 nan 0.000 0.255 657 P C 0.988 178.290 177.300 0.002 0.000 1.161 657 P CA 1.480 64.582 63.100 0.003 0.000 0.768 657 P CB 0.238 31.940 31.700 0.003 0.000 0.746 658 G N 1.699 110.499 108.800 0.001 0.000 2.153 658 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.252 658 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.252 658 G C -0.031 174.869 174.900 0.000 0.000 0.994 658 G CA 0.130 45.230 45.100 0.000 0.000 0.698 658 G HN 0.609 nan 8.290 nan 0.000 0.521 659 Q N -1.223 118.577 119.800 0.000 0.000 2.495 659 Q HA 0.655 4.995 4.340 -0.000 0.000 0.287 659 Q C 0.407 176.406 176.000 -0.001 0.000 1.078 659 Q CA -0.826 54.977 55.803 0.001 0.000 0.793 659 Q CB 1.076 29.816 28.738 0.003 0.000 1.459 659 Q HN 0.586 nan 8.270 nan 0.000 0.422 660 R N 0.359 120.859 120.500 -0.001 0.000 2.734 660 R HA 0.231 4.570 4.340 -0.000 0.000 0.266 660 R C -0.854 175.444 176.300 -0.002 0.000 1.044 660 R CA -0.402 55.696 56.100 -0.003 0.000 1.128 660 R CB 0.155 30.453 30.300 -0.003 0.000 1.010 660 R HN 0.340 nan 8.270 nan 0.000 0.461 661 D N 1.451 121.846 120.400 -0.009 0.000 2.525 661 D HA 0.033 4.673 4.640 -0.000 0.000 0.235 661 D C -0.469 175.831 176.300 0.000 0.000 1.137 661 D CA 0.141 54.137 54.000 -0.008 0.000 0.868 661 D CB 0.805 41.590 40.800 -0.025 0.000 1.180 661 D HN 0.253 nan 8.370 nan 0.000 0.465 662 V N 4.958 124.878 119.914 0.010 0.000 2.370 662 V HA 0.255 4.375 4.120 -0.000 0.000 0.279 662 V C -2.053 174.056 176.094 0.026 0.000 1.029 662 V CA -1.712 60.602 62.300 0.024 0.000 0.870 662 V CB 1.526 33.368 31.823 0.032 0.000 0.984 662 V HN 0.441 nan 8.190 nan 0.000 0.451 663 P HA 0.222 nan 4.420 nan 0.000 0.268 663 P C -0.754 176.601 177.300 0.090 0.000 1.204 663 P CA 0.222 63.313 63.100 -0.015 0.000 0.768 663 P CB 0.720 32.394 31.700 -0.043 0.000 0.842 664 V N -0.542 119.419 119.914 0.078 0.000 3.049 664 V HA 0.927 5.047 4.120 -0.000 0.000 0.309 664 V C -0.792 175.446 176.094 0.240 0.000 1.148 664 V CA -1.523 60.877 62.300 0.166 0.000 0.990 664 V CB 1.800 33.678 31.823 0.091 0.000 1.039 664 V HN 0.587 nan 8.190 nan 0.000 0.430 665 A N 3.292 126.265 122.820 0.256 0.000 2.325 665 A HA 0.969 5.289 4.320 -0.000 0.000 0.333 665 A C -0.637 176.940 177.584 -0.012 0.000 1.155 665 A CA -0.794 51.316 52.037 0.122 0.000 0.814 665 A CB 0.963 20.086 19.000 0.204 0.000 1.206 665 A HN 0.968 nan 8.150 nan 0.000 0.482 666 I N 0.841 121.328 120.570 -0.138 0.000 2.582 666 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 666 I C -0.283 175.789 176.117 -0.075 0.000 1.066 666 I CA -0.561 60.700 61.300 -0.066 0.000 1.053 666 I CB 2.392 40.363 38.000 -0.048 0.000 1.241 666 I HN 0.723 nan 8.210 nan 0.000 0.421 667 K N 4.628 125.043 120.400 0.026 0.000 2.270 667 K HA 0.896 5.215 4.320 -0.000 0.000 0.255 667 K C -1.472 175.261 176.600 0.221 0.000 0.936 667 K CA -0.370 55.970 56.287 0.089 0.000 0.809 667 K CB 2.171 34.736 32.500 0.108 0.000 1.131 667 K HN 0.780 nan 8.250 nan 0.000 0.427 668 A N 4.003 126.880 122.820 0.095 0.000 2.556 668 A HA 0.555 4.875 4.320 -0.000 0.000 0.294 668 A C -1.471 175.938 177.584 -0.292 0.000 1.091 668 A CA -0.900 51.077 52.037 -0.100 0.000 0.704 668 A CB 1.033 19.982 19.000 -0.085 0.000 1.300 668 A HN 0.687 nan 8.150 nan 0.000 0.406 669 L N 1.866 122.719 121.223 -0.616 0.000 2.305 669 L HA 0.326 4.665 4.340 -0.000 0.000 0.281 669 L C 0.451 177.232 176.870 -0.149 0.000 1.085 669 L CA -0.438 54.132 54.840 -0.449 0.000 0.813 669 L CB 1.145 42.735 42.059 -0.782 0.000 1.157 669 L HN 0.705 nan 8.230 nan 0.000 0.436 670 K N 1.874 122.254 120.400 -0.033 0.000 2.180 670 K HA 0.436 4.756 4.320 -0.000 0.000 0.251 670 K C 0.073 176.735 176.600 0.102 0.000 1.014 670 K CA -0.650 55.651 56.287 0.024 0.000 0.913 670 K CB 0.657 33.163 32.500 0.011 0.000 1.008 670 K HN 0.672 nan 8.250 nan 0.000 0.490 671 A N 0.460 123.302 122.820 0.038 0.000 2.540 671 A HA 0.362 4.681 4.320 -0.000 0.000 0.239 671 A C 1.104 178.649 177.584 -0.064 0.000 1.061 671 A CA 0.886 52.909 52.037 -0.022 0.000 0.758 671 A CB -0.637 18.337 19.000 -0.042 0.000 0.991 671 A HN 0.906 nan 8.150 nan 0.000 0.502 672 G N 0.444 109.120 108.800 -0.205 0.000 2.184 672 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.206 672 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.206 672 G C 0.086 174.886 174.900 -0.168 0.000 0.995 672 G CA 0.239 45.230 45.100 -0.182 0.000 0.651 672 G HN 2.000 nan 8.290 nan 0.000 0.511 673 Y N 1.828 122.097 120.300 -0.051 0.000 2.426 673 Y HA 0.575 5.125 4.550 -0.000 0.000 0.344 673 Y C 0.944 176.823 175.900 -0.034 0.000 1.256 673 Y CA -0.451 57.619 58.100 -0.050 0.000 1.451 673 Y CB -0.054 38.356 38.460 -0.083 0.000 1.342 673 Y HN 0.486 nan 8.280 nan 0.000 0.600 674 T N -0.635 114.044 114.554 0.207 0.000 2.882 674 T HA 0.169 4.519 4.350 -0.000 0.000 0.287 674 T C 0.763 175.607 174.700 0.239 0.000 1.014 674 T CA -0.602 61.580 62.100 0.136 0.000 1.049 674 T CB 1.065 69.985 68.868 0.087 0.000 1.001 674 T HN 0.720 nan 8.240 nan 0.000 0.525 675 E N 0.841 121.128 120.200 0.146 0.000 2.171 675 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 675 E C 2.037 178.704 176.600 0.111 0.000 0.997 675 E CA 1.166 57.650 56.400 0.139 0.000 0.810 675 E CB -0.357 29.391 29.700 0.080 0.000 0.738 675 E HN 0.748 nan 8.360 nan 0.000 0.467 676 R N 1.256 121.811 120.500 0.092 0.000 2.062 676 R HA -0.066 4.273 4.340 -0.000 0.000 0.229 676 R C 2.168 178.510 176.300 0.070 0.000 1.128 676 R CA 1.591 57.733 56.100 0.070 0.000 0.960 676 R CB -0.380 29.955 30.300 0.058 0.000 0.855 676 R HN 0.161 nan 8.270 nan 0.000 0.432 677 Q N -0.123 119.726 119.800 0.082 0.000 2.096 677 Q HA -0.200 4.139 4.340 -0.000 0.000 0.204 677 Q C 2.231 178.235 176.000 0.006 0.000 0.982 677 Q CA 1.950 57.786 55.803 0.055 0.000 0.850 677 Q CB -0.278 28.494 28.738 0.058 0.000 0.901 677 Q HN 0.326 nan 8.270 nan 0.000 0.422 678 R N 0.975 121.451 120.500 -0.039 0.000 2.083 678 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 678 R C 2.333 178.649 176.300 0.027 0.000 1.137 678 R CA 1.656 57.685 56.100 -0.118 0.000 0.951 678 R CB -0.129 30.152 30.300 -0.031 0.000 0.851 678 R HN 0.095 nan 8.270 nan 0.000 0.434 679 R N 0.068 120.597 120.500 0.049 0.000 2.083 679 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 679 R C 1.458 177.786 176.300 0.047 0.000 1.137 679 R CA 2.150 58.279 56.100 0.048 0.000 0.951 679 R CB -0.199 30.128 30.300 0.045 0.000 0.851 679 R HN 0.329 nan 8.270 nan 0.000 0.434 680 D N -0.117 120.316 120.400 0.055 0.000 2.097 680 D HA -0.187 4.452 4.640 -0.000 0.000 0.195 680 D C 1.606 177.933 176.300 0.046 0.000 0.989 680 D CA 1.069 55.096 54.000 0.045 0.000 0.827 680 D CB -0.481 40.350 40.800 0.051 0.000 0.966 680 D HN 0.175 nan 8.370 nan 0.000 0.456 681 F N 1.362 121.268 119.950 -0.074 0.000 2.065 681 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 681 F C 2.204 177.954 175.800 -0.083 0.000 1.112 681 F CA 1.334 59.279 58.000 -0.092 0.000 1.212 681 F CB -0.205 38.705 39.000 -0.150 0.000 0.975 681 F HN -0.110 nan 8.300 nan 0.000 0.476 682 L N -0.282 121.003 121.223 0.104 0.000 2.141 682 L HA -0.186 4.153 4.340 -0.000 0.000 0.209 682 L C 2.596 179.424 176.870 -0.069 0.000 1.094 682 L CA 1.236 56.083 54.840 0.012 0.000 0.763 682 L CB -0.972 41.117 42.059 0.050 0.000 0.908 682 L HN 0.278 nan 8.230 nan 0.000 0.437 683 S N -0.443 115.223 115.700 -0.057 0.000 2.368 683 S HA -0.251 4.219 4.470 -0.000 0.000 0.224 683 S C 1.807 176.324 174.600 -0.137 0.000 1.029 683 S CA 1.166 59.321 58.200 -0.076 0.000 0.988 683 S CB -0.413 62.766 63.200 -0.036 0.000 0.838 683 S HN 0.530 nan 8.310 nan 0.000 0.462 684 E N 2.339 122.440 120.200 -0.165 0.000 2.070 684 E HA -0.237 4.112 4.350 -0.000 0.000 0.197 684 E C 2.143 178.581 176.600 -0.270 0.000 1.004 684 E CA 1.354 57.627 56.400 -0.211 0.000 0.805 684 E CB -0.637 28.914 29.700 -0.248 0.000 0.744 684 E HN 0.618 nan 8.360 nan 0.000 0.451 685 A N 0.602 123.229 122.820 -0.322 0.000 1.940 685 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 685 A C 2.378 179.820 177.584 -0.236 0.000 1.176 685 A CA 2.053 53.924 52.037 -0.276 0.000 0.631 685 A CB -0.886 17.970 19.000 -0.239 0.000 0.814 685 A HN 0.393 nan 8.150 nan 0.000 0.446 686 S N -0.008 115.566 115.700 -0.210 0.000 2.355 686 S HA -0.137 4.332 4.470 -0.000 0.000 0.222 686 S C 2.033 176.452 174.600 -0.301 0.000 1.031 686 S CA 1.321 59.403 58.200 -0.196 0.000 0.993 686 S CB -0.732 62.389 63.200 -0.131 0.000 0.859 686 S HN 0.696 nan 8.310 nan 0.000 0.453 687 I N -0.568 119.777 120.570 -0.374 0.000 2.179 687 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 687 I C 2.497 177.903 176.117 -1.185 0.000 1.088 687 I CA 1.692 62.599 61.300 -0.655 0.000 1.357 687 I CB -0.655 36.983 38.000 -0.603 0.000 1.051 687 I HN 0.248 nan 8.210 nan 0.000 0.409 688 M N 1.625 120.687 119.600 -0.896 0.000 2.144 688 M HA -0.143 4.336 4.480 -0.000 0.000 0.260 688 M C 2.312 178.280 176.300 -0.554 0.000 1.067 688 M CA 2.146 56.985 55.300 -0.769 0.000 1.095 688 M CB -0.989 31.437 32.600 -0.289 0.000 1.365 688 M HN 0.592 nan 8.290 nan 0.000 0.406 689 G N -0.611 107.944 108.800 -0.408 0.000 2.509 689 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.218 689 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.218 689 G C 1.298 176.056 174.900 -0.236 0.000 1.124 689 G CA 0.366 45.319 45.100 -0.245 0.000 0.776 689 G HN 0.516 nan 8.290 nan 0.000 0.547 690 Q N -0.846 118.721 119.800 -0.389 0.000 2.392 690 Q HA 0.206 4.545 4.340 -0.000 0.000 0.203 690 Q C -0.262 175.693 176.000 -0.074 0.000 0.917 690 Q CA -0.305 55.352 55.803 -0.243 0.000 0.939 690 Q CB 0.343 28.929 28.738 -0.254 0.000 1.063 690 Q HN 0.366 nan 8.270 nan 0.000 0.516 691 F N 1.169 121.080 119.950 -0.065 0.000 2.412 691 F HA 0.235 4.762 4.527 -0.001 0.000 0.348 691 F C 0.289 176.084 175.800 -0.009 0.000 1.102 691 F CA -1.442 56.574 58.000 0.027 0.000 1.196 691 F CB 0.729 39.657 39.000 -0.120 0.000 1.144 691 F HN -0.170 nan 8.300 nan 0.000 0.541 692 D N 2.236 122.757 120.400 0.201 0.000 2.364 692 D HA 0.150 4.790 4.640 -0.000 0.000 0.251 692 D C -1.398 174.772 176.300 -0.216 0.000 1.282 692 D CA -0.097 53.906 54.000 0.005 0.000 0.927 692 D CB 0.087 40.923 40.800 0.059 0.000 1.267 692 D HN 0.568 nan 8.370 nan 0.000 0.531 693 H N 2.508 121.320 119.070 -0.431 0.000 3.038 693 H HA 0.281 4.837 4.556 -0.001 0.000 0.362 693 H C -2.181 172.971 175.328 -0.293 0.000 1.167 693 H CA -1.396 54.326 56.048 -0.543 0.000 1.197 693 H CB 2.457 31.548 29.762 -1.118 0.000 1.840 693 H HN 0.032 nan 8.280 nan 0.000 0.540 694 P HA -0.056 nan 4.420 nan 0.000 0.219 694 P C -0.036 177.219 177.300 -0.076 0.000 1.146 694 P CA 1.250 64.184 63.100 -0.276 0.000 0.808 694 P CB 0.280 31.784 31.700 -0.327 0.000 0.779 695 N N -1.068 117.727 118.700 0.158 0.000 2.273 695 N HA 0.137 4.877 4.740 -0.000 0.000 0.231 695 N C -0.451 175.097 175.510 0.063 0.000 1.134 695 N CA -0.013 53.106 53.050 0.116 0.000 0.856 695 N CB 0.324 38.880 38.487 0.116 0.000 1.068 695 N HN 0.046 nan 8.380 nan 0.000 0.510 696 I N 1.115 121.714 120.570 0.048 0.000 2.436 696 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 696 I C 0.122 176.299 176.117 0.101 0.000 1.010 696 I CA -1.203 60.134 61.300 0.062 0.000 1.098 696 I CB 1.444 39.397 38.000 -0.079 0.000 1.266 696 I HN -0.008 nan 8.210 nan 0.000 0.434 697 I N 6.073 126.753 120.570 0.184 0.000 2.845 697 I HA -0.083 4.087 4.170 -0.000 0.000 0.296 697 I C 0.942 177.139 176.117 0.134 0.000 1.216 697 I CA 0.528 61.916 61.300 0.146 0.000 1.438 697 I CB 0.190 38.290 38.000 0.167 0.000 1.342 697 I HN 0.585 nan 8.210 nan 0.000 0.577 698 R N 6.499 127.044 120.500 0.075 0.000 2.308 698 R HA 0.352 4.692 4.340 -0.000 0.000 0.305 698 R C -0.993 175.336 176.300 0.049 0.000 1.053 698 R CA -0.822 55.309 56.100 0.051 0.000 0.957 698 R CB 0.648 30.964 30.300 0.026 0.000 1.022 698 R HN 0.651 nan 8.270 nan 0.000 0.461 699 L N 4.505 125.744 121.223 0.026 0.000 2.361 699 L HA 0.099 4.439 4.340 -0.000 0.000 0.278 699 L C 0.783 177.657 176.870 0.006 0.000 1.113 699 L CA 0.490 55.334 54.840 0.006 0.000 0.849 699 L CB 1.103 43.139 42.059 -0.038 0.000 1.155 699 L HN 0.746 nan 8.230 nan 0.000 0.452 700 E N 3.548 123.758 120.200 0.016 0.000 2.122 700 E HA 0.261 4.610 4.350 -0.000 0.000 0.190 700 E C 0.726 177.330 176.600 0.008 0.000 0.977 700 E CA 0.805 57.215 56.400 0.017 0.000 0.820 700 E CB 0.330 30.049 29.700 0.031 0.000 0.770 700 E HN 0.864 nan 8.360 nan 0.000 0.462 701 G N -0.383 108.419 108.800 0.004 0.000 2.333 701 G HA2 0.332 4.292 3.960 -0.000 0.000 0.288 701 G HA3 0.332 4.292 3.960 -0.000 0.000 0.288 701 G C -1.369 173.533 174.900 0.003 0.000 1.286 701 G CA -0.260 44.840 45.100 -0.001 0.000 0.865 701 G HN 0.164 nan 8.290 nan 0.000 0.506 702 V N -2.971 116.948 119.914 0.009 0.000 3.114 702 V HA 0.905 5.025 4.120 -0.000 0.000 0.308 702 V C -0.713 175.400 176.094 0.032 0.000 1.168 702 V CA -1.116 61.199 62.300 0.024 0.000 1.015 702 V CB 1.619 33.450 31.823 0.014 0.000 1.050 702 V HN 1.215 nan 8.190 nan 0.000 0.433 703 V N 2.203 122.147 119.914 0.049 0.000 2.376 703 V HA 0.622 4.742 4.120 -0.000 0.000 0.287 703 V C 0.816 176.936 176.094 0.043 0.000 1.015 703 V CA 0.548 62.871 62.300 0.038 0.000 0.834 703 V CB 1.020 32.861 31.823 0.030 0.000 1.001 703 V HN 1.228 nan 8.190 nan 0.000 0.428 704 T N 0.838 115.413 114.554 0.034 0.000 3.009 704 T HA 0.277 4.627 4.350 -0.000 0.000 0.267 704 T C 0.657 175.376 174.700 0.031 0.000 0.942 704 T CA -0.315 61.806 62.100 0.036 0.000 0.883 704 T CB 0.252 69.142 68.868 0.038 0.000 1.192 704 T HN 0.416 nan 8.240 nan 0.000 0.524 705 R N 1.104 121.620 120.500 0.026 0.000 2.539 705 R HA 0.491 4.830 4.340 -0.000 0.000 0.275 705 R C 1.199 177.515 176.300 0.026 0.000 1.077 705 R CA 0.682 56.796 56.100 0.024 0.000 1.097 705 R CB 0.247 30.557 30.300 0.017 0.000 1.018 705 R HN 0.472 nan 8.270 nan 0.000 0.483 706 G N 2.231 111.046 108.800 0.025 0.000 2.249 706 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.273 706 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.273 706 G C 0.384 175.304 174.900 0.033 0.000 1.036 706 G CA 0.421 45.534 45.100 0.022 0.000 0.824 706 G HN 0.712 nan 8.290 nan 0.000 0.504 707 R N -3.167 117.366 120.500 0.055 0.000 3.922 707 R HA -0.169 4.170 4.340 -0.000 0.000 0.447 707 R C 1.191 177.575 176.300 0.139 0.000 1.035 707 R CA 1.481 57.643 56.100 0.104 0.000 1.289 707 R CB -2.228 28.110 30.300 0.063 0.000 1.906 707 R HN 0.650 nan 8.270 nan 0.000 0.540 708 L N 0.771 122.035 121.223 0.068 0.000 2.473 708 L HA 0.416 4.756 4.340 -0.000 0.000 0.268 708 L C 0.808 177.666 176.870 -0.020 0.000 1.215 708 L CA 0.477 55.337 54.840 0.032 0.000 0.823 708 L CB 0.662 42.729 42.059 0.014 0.000 1.099 708 L HN 0.242 nan 8.230 nan 0.000 0.483 709 A N 4.198 126.943 122.820 -0.125 0.000 2.741 709 A HA 0.628 4.947 4.320 -0.000 0.000 0.298 709 A C -0.723 176.744 177.584 -0.195 0.000 1.153 709 A CA -0.549 51.367 52.037 -0.203 0.000 0.816 709 A CB 0.675 19.348 19.000 -0.546 0.000 1.396 709 A HN 0.624 nan 8.150 nan 0.000 0.407 710 M N 2.144 121.816 119.600 0.120 0.000 2.518 710 M HA 0.604 5.084 4.480 -0.000 0.000 0.300 710 M C -1.045 175.415 176.300 0.266 0.000 1.175 710 M CA -0.417 55.007 55.300 0.206 0.000 0.890 710 M CB 2.411 35.053 32.600 0.069 0.000 1.710 710 M HN 0.438 nan 8.290 nan 0.000 0.453 711 I N 2.496 123.212 120.570 0.245 0.000 2.362 711 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 711 I C -0.861 175.282 176.117 0.044 0.000 0.994 711 I CA -0.902 60.434 61.300 0.061 0.000 1.158 711 I CB 1.868 39.805 38.000 -0.106 0.000 1.315 711 I HN 0.380 nan 8.210 nan 0.000 0.451 712 V N 5.466 125.397 119.914 0.029 0.000 2.370 712 V HA 0.491 4.611 4.120 -0.000 0.000 0.283 712 V C 0.283 176.397 176.094 0.034 0.000 1.023 712 V CA -0.405 61.914 62.300 0.032 0.000 0.857 712 V CB 1.458 33.301 31.823 0.032 0.000 0.985 712 V HN 0.848 nan 8.190 nan 0.000 0.443 713 T N 0.815 115.399 114.554 0.051 0.000 2.930 713 T HA 0.618 4.967 4.350 -0.000 0.000 0.290 713 T C -0.249 174.507 174.700 0.094 0.000 1.052 713 T CA -0.909 61.230 62.100 0.065 0.000 1.017 713 T CB 1.760 70.671 68.868 0.071 0.000 1.137 713 T HN 0.814 nan 8.240 nan 0.000 0.511 714 E N 0.612 120.865 120.200 0.088 0.000 2.467 714 E HA 0.008 4.357 4.350 -0.000 0.000 0.264 714 E C -1.073 175.625 176.600 0.162 0.000 1.020 714 E CA -0.675 55.789 56.400 0.108 0.000 0.945 714 E CB 0.186 29.925 29.700 0.066 0.000 0.942 714 E HN 0.635 nan 8.360 nan 0.000 0.449 715 Y N 3.178 123.516 120.300 0.063 0.000 2.335 715 Y HA 0.170 4.720 4.550 -0.000 0.000 0.331 715 Y C -0.385 175.542 175.900 0.045 0.000 1.094 715 Y CA -0.804 57.350 58.100 0.089 0.000 1.253 715 Y CB 0.909 39.425 38.460 0.094 0.000 1.203 715 Y HN 0.465 nan 8.280 nan 0.000 0.508 716 M N 6.241 125.493 119.600 -0.581 0.000 2.055 716 M HA 0.158 4.637 4.480 -0.000 0.000 0.346 716 M C 0.955 176.800 176.300 -0.758 0.000 1.074 716 M CA -0.397 54.604 55.300 -0.499 0.000 1.009 716 M CB 1.262 33.692 32.600 -0.283 0.000 1.423 716 M HN 0.781 nan 8.290 nan 0.000 0.410 717 E N 1.791 121.661 120.200 -0.550 0.000 2.136 717 E HA -0.198 4.151 4.350 -0.000 0.000 0.202 717 E C 0.538 176.977 176.600 -0.269 0.000 1.019 717 E CA 1.481 57.679 56.400 -0.338 0.000 0.819 717 E CB 0.263 29.906 29.700 -0.095 0.000 0.739 717 E HN 0.604 nan 8.360 nan 0.000 0.458 718 N N -0.271 118.243 118.700 -0.311 0.000 2.214 718 N HA 0.098 4.838 4.740 -0.000 0.000 0.214 718 N C 0.880 176.251 175.510 -0.231 0.000 1.132 718 N CA 0.696 53.581 53.050 -0.275 0.000 0.856 718 N CB 1.111 39.221 38.487 -0.629 0.000 1.020 718 N HN 0.147 nan 8.380 nan 0.000 0.509 719 G N 1.052 109.705 108.800 -0.244 0.000 2.581 719 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.291 719 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.291 719 G C -0.113 174.731 174.900 -0.092 0.000 1.277 719 G CA -0.158 44.856 45.100 -0.143 0.000 0.959 719 G HN 0.277 nan 8.290 nan 0.000 0.554 720 S N -0.016 115.682 115.700 -0.004 0.000 2.549 720 S HA 0.244 4.714 4.470 -0.000 0.000 0.283 720 S C 1.539 176.185 174.600 0.076 0.000 1.320 720 S CA 0.138 58.352 58.200 0.023 0.000 1.058 720 S CB 1.210 64.441 63.200 0.051 0.000 0.882 720 S HN 1.057 nan 8.310 nan 0.000 0.498 721 L N 4.310 125.563 121.223 0.049 0.000 2.083 721 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 721 L C 2.105 179.091 176.870 0.194 0.000 1.083 721 L CA 2.059 56.965 54.840 0.109 0.000 0.752 721 L CB -0.733 41.348 42.059 0.038 0.000 0.899 721 L HN 0.841 nan 8.230 nan 0.000 0.433 722 D N -1.859 118.636 120.400 0.158 0.000 2.097 722 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 722 D C 1.895 178.310 176.300 0.192 0.000 0.984 722 D CA 2.016 56.124 54.000 0.180 0.000 0.826 722 D CB -1.104 39.814 40.800 0.197 0.000 0.973 722 D HN 0.489 nan 8.370 nan 0.000 0.460 723 T N -2.062 112.602 114.554 0.183 0.000 2.867 723 T HA -0.131 4.218 4.350 -0.000 0.000 0.268 723 T C 1.967 176.809 174.700 0.238 0.000 1.057 723 T CA 0.733 62.937 62.100 0.174 0.000 1.136 723 T CB -1.007 67.945 68.868 0.140 0.000 0.874 723 T HN 0.104 nan 8.240 nan 0.000 0.466 724 F N 2.279 122.313 119.950 0.140 0.000 2.091 724 F HA 0.034 4.560 4.527 -0.001 0.000 0.299 724 F C 1.943 177.963 175.800 0.365 0.000 1.103 724 F CA 1.133 59.269 58.000 0.226 0.000 1.228 724 F CB -0.510 38.555 39.000 0.108 0.000 0.984 724 F HN 0.097 nan 8.300 nan 0.000 0.477 725 L N -0.440 120.901 121.223 0.197 0.000 2.109 725 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 725 L C 2.687 179.698 176.870 0.235 0.000 1.086 725 L CA 1.184 56.150 54.840 0.211 0.000 0.760 725 L CB -0.658 41.510 42.059 0.182 0.000 0.910 725 L HN 0.052 nan 8.230 nan 0.000 0.437 726 R N 0.056 120.652 120.500 0.159 0.000 2.096 726 R HA -0.156 4.183 4.340 -0.000 0.000 0.235 726 R C 2.193 178.488 176.300 -0.008 0.000 1.127 726 R CA 1.951 58.102 56.100 0.087 0.000 0.968 726 R CB -0.161 30.192 30.300 0.088 0.000 0.861 726 R HN 0.464 nan 8.270 nan 0.000 0.440 727 T N -3.403 111.127 114.554 -0.040 0.000 3.129 727 T HA 0.008 4.358 4.350 -0.000 0.000 0.251 727 T C 0.168 174.542 174.700 -0.545 0.000 1.117 727 T CA 0.506 62.470 62.100 -0.226 0.000 1.034 727 T CB -0.010 68.742 68.868 -0.193 0.000 0.968 727 T HN 0.314 nan 8.240 nan 0.000 0.526 728 H N 0.748 119.705 119.070 -0.188 0.000 2.674 728 H HA 0.394 4.949 4.556 -0.000 0.000 0.235 728 H C -0.741 174.441 175.328 -0.244 0.000 1.330 728 H CA -1.029 54.862 56.048 -0.262 0.000 1.052 728 H CB -0.014 29.504 29.762 -0.406 0.000 1.954 728 H HN 0.194 nan 8.280 nan 0.000 0.566 729 D N 0.713 120.985 120.400 -0.214 0.000 2.450 729 D HA 0.118 4.757 4.640 -0.000 0.000 0.247 729 D C 1.391 177.273 176.300 -0.696 0.000 1.162 729 D CA 1.682 55.412 54.000 -0.450 0.000 0.879 729 D CB 0.644 41.257 40.800 -0.311 0.000 1.163 729 D HN 0.794 nan 8.370 nan 0.000 0.472 730 G N 3.832 111.780 108.800 -1.421 0.000 2.168 730 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.263 730 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.263 730 G C 0.921 175.583 174.900 -0.397 0.000 0.977 730 G CA 0.660 45.266 45.100 -0.823 0.000 0.659 730 G HN 0.614 nan 8.290 nan 0.000 0.533 731 Q N -1.350 118.206 119.800 -0.408 0.000 2.425 731 Q HA 0.336 4.675 4.340 -0.000 0.000 0.204 731 Q C 0.181 175.792 176.000 -0.647 0.000 0.933 731 Q CA 0.337 55.823 55.803 -0.528 0.000 0.939 731 Q CB 0.242 28.578 28.738 -0.670 0.000 1.044 731 Q HN 0.570 nan 8.270 nan 0.000 0.513 732 F N -0.122 119.940 119.950 0.185 0.000 2.556 732 F HA 0.278 4.805 4.527 -0.000 0.000 0.327 732 F C 0.777 176.656 175.800 0.131 0.000 1.059 732 F CA -1.315 56.772 58.000 0.145 0.000 0.953 732 F CB 1.035 40.112 39.000 0.129 0.000 1.227 732 F HN -0.246 nan 8.300 nan 0.000 0.478 733 T N -0.708 114.010 114.554 0.273 0.000 2.882 733 T HA 0.292 4.641 4.350 -0.000 0.000 0.287 733 T C 1.300 176.084 174.700 0.140 0.000 1.014 733 T CA -0.682 61.513 62.100 0.159 0.000 1.049 733 T CB 0.769 69.702 68.868 0.108 0.000 1.001 733 T HN 0.374 nan 8.240 nan 0.000 0.525 734 I N 0.848 121.474 120.570 0.093 0.000 2.194 734 I HA -0.149 4.020 4.170 -0.000 0.000 0.246 734 I C 2.384 178.522 176.117 0.035 0.000 1.093 734 I CA 1.604 62.935 61.300 0.053 0.000 1.355 734 I CB -1.408 36.614 38.000 0.037 0.000 1.046 734 I HN 0.743 nan 8.210 nan 0.000 0.413 735 M N 0.886 120.511 119.600 0.042 0.000 2.108 735 M HA -0.240 4.240 4.480 -0.000 0.000 0.261 735 M C 2.248 178.562 176.300 0.023 0.000 1.066 735 M CA 1.843 57.161 55.300 0.030 0.000 1.107 735 M CB -0.475 32.145 32.600 0.033 0.000 1.356 735 M HN 0.205 nan 8.290 nan 0.000 0.406 736 Q N -0.557 119.269 119.800 0.043 0.000 2.119 736 Q HA -0.117 4.222 4.340 -0.000 0.000 0.201 736 Q C 2.095 178.065 176.000 -0.050 0.000 0.972 736 Q CA 1.635 57.446 55.803 0.013 0.000 0.847 736 Q CB -0.286 28.499 28.738 0.079 0.000 0.903 736 Q HN 0.530 nan 8.270 nan 0.000 0.433 737 L N -0.245 120.957 121.223 -0.035 0.000 2.093 737 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 737 L C 2.280 179.108 176.870 -0.069 0.000 1.085 737 L CA 0.615 55.398 54.840 -0.094 0.000 0.755 737 L CB -0.376 41.609 42.059 -0.124 0.000 0.904 737 L HN 0.083 nan 8.230 nan 0.000 0.435 738 V N 0.232 120.127 119.914 -0.032 0.000 2.427 738 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 738 V C 2.633 178.728 176.094 0.002 0.000 1.051 738 V CA 1.886 64.181 62.300 -0.009 0.000 1.048 738 V CB -1.188 30.638 31.823 0.005 0.000 0.666 738 V HN 0.558 nan 8.190 nan 0.000 0.456 739 G N -0.540 108.253 108.800 -0.012 0.000 2.418 739 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 739 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 739 G C 1.621 176.507 174.900 -0.024 0.000 1.158 739 G CA 1.105 46.197 45.100 -0.014 0.000 0.771 739 G HN 0.425 nan 8.290 nan 0.000 0.545 740 M N -0.141 119.426 119.600 -0.056 0.000 2.086 740 M HA 0.052 4.531 4.480 -0.000 0.000 0.261 740 M C 2.590 178.886 176.300 -0.007 0.000 1.067 740 M CA 1.139 56.399 55.300 -0.067 0.000 1.116 740 M CB -0.420 32.109 32.600 -0.120 0.000 1.348 740 M HN 0.134 nan 8.290 nan 0.000 0.407 741 L N -0.696 120.534 121.223 0.011 0.000 2.046 741 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 741 L C 2.817 179.825 176.870 0.229 0.000 1.077 741 L CA 1.018 55.917 54.840 0.099 0.000 0.747 741 L CB -0.729 41.357 42.059 0.046 0.000 0.896 741 L HN 0.327 nan 8.230 nan 0.000 0.432 742 R N 0.649 121.230 120.500 0.134 0.000 2.096 742 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 742 R C 2.091 178.444 176.300 0.088 0.000 1.127 742 R CA 1.651 57.819 56.100 0.112 0.000 0.968 742 R CB -0.678 29.659 30.300 0.061 0.000 0.861 742 R HN 0.408 nan 8.270 nan 0.000 0.440 743 G N 0.148 108.987 108.800 0.064 0.000 2.421 743 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 743 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 743 G C 1.584 176.519 174.900 0.059 0.000 1.171 743 G CA 0.910 46.037 45.100 0.046 0.000 0.775 743 G HN 0.224 nan 8.290 nan 0.000 0.543 744 V N 1.748 121.722 119.914 0.100 0.000 2.287 744 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 744 V C 3.161 179.314 176.094 0.098 0.000 1.053 744 V CA 2.113 64.496 62.300 0.139 0.000 1.027 744 V CB -1.217 30.758 31.823 0.253 0.000 0.646 744 V HN 0.448 nan 8.190 nan 0.000 0.447 745 G N -0.423 108.458 108.800 0.134 0.000 2.440 745 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.218 745 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.218 745 G C 1.776 176.566 174.900 -0.184 0.000 1.154 745 G CA 1.150 46.124 45.100 -0.209 0.000 0.767 745 G HN 0.635 nan 8.290 nan 0.000 0.552 746 A N 0.857 123.642 122.820 -0.059 0.000 1.902 746 A HA 0.134 4.453 4.320 -0.000 0.000 0.217 746 A C 2.719 180.171 177.584 -0.221 0.000 1.181 746 A CA 2.153 54.170 52.037 -0.032 0.000 0.623 746 A CB -1.090 17.988 19.000 0.131 0.000 0.818 746 A HN 0.558 nan 8.150 nan 0.000 0.443 747 G N -1.012 107.658 108.800 -0.216 0.000 2.418 747 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.217 747 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.217 747 G C 1.482 176.167 174.900 -0.358 0.000 1.158 747 G CA 1.321 46.213 45.100 -0.346 0.000 0.771 747 G HN 0.335 nan 8.290 nan 0.000 0.545 748 M N 0.080 119.410 119.600 -0.450 0.000 2.175 748 M HA 0.089 4.569 4.480 -0.000 0.000 0.264 748 M C 2.367 178.228 176.300 -0.731 0.000 1.063 748 M CA 0.858 55.690 55.300 -0.780 0.000 1.119 748 M CB -1.005 30.669 32.600 -1.544 0.000 1.377 748 M HN 0.290 nan 8.290 nan 0.000 0.415 749 R N -0.717 119.493 120.500 -0.484 0.000 2.081 749 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 749 R C 2.335 178.553 176.300 -0.138 0.000 1.131 749 R CA 1.703 57.703 56.100 -0.168 0.000 0.960 749 R CB -0.526 29.746 30.300 -0.048 0.000 0.856 749 R HN 0.346 nan 8.270 nan 0.000 0.436 750 Y N 0.726 120.815 120.300 -0.351 0.000 2.145 750 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 750 Y C 1.928 177.671 175.900 -0.261 0.000 1.145 750 Y CA 1.605 59.502 58.100 -0.339 0.000 1.148 750 Y CB -0.375 37.679 38.460 -0.677 0.000 0.981 750 Y HN 0.102 nan 8.280 nan 0.000 0.507 751 L N 0.323 121.389 121.223 -0.262 0.000 1.994 751 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 751 L C 2.823 179.630 176.870 -0.105 0.000 1.071 751 L CA 2.346 57.025 54.840 -0.269 0.000 0.745 751 L CB -1.379 40.552 42.059 -0.213 0.000 0.892 751 L HN 0.506 nan 8.230 nan 0.000 0.431 752 S N -1.717 113.931 115.700 -0.086 0.000 2.383 752 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 752 S C 1.709 176.305 174.600 -0.006 0.000 1.026 752 S CA 1.099 59.316 58.200 0.028 0.000 0.981 752 S CB -0.708 62.586 63.200 0.157 0.000 0.818 752 S HN 0.422 nan 8.310 nan 0.000 0.472 753 D N 1.853 122.216 120.400 -0.063 0.000 2.182 753 D HA 0.020 4.660 4.640 -0.000 0.000 0.201 753 D C 1.704 177.945 176.300 -0.099 0.000 0.986 753 D CA 0.807 54.764 54.000 -0.072 0.000 0.847 753 D CB -0.376 40.370 40.800 -0.091 0.000 0.942 753 D HN 0.399 nan 8.370 nan 0.000 0.467 754 L N -1.003 120.137 121.223 -0.137 0.000 2.478 754 L HA 0.121 4.460 4.340 -0.000 0.000 0.223 754 L C 1.416 178.225 176.870 -0.102 0.000 1.140 754 L CA 0.619 55.409 54.840 -0.084 0.000 0.842 754 L CB -0.049 42.007 42.059 -0.005 0.000 0.953 754 L HN 0.197 nan 8.230 nan 0.000 0.452 755 G N -1.361 107.382 108.800 -0.094 0.000 2.134 755 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.209 755 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.209 755 G C -0.246 174.500 174.900 -0.257 0.000 0.993 755 G CA -0.619 44.381 45.100 -0.166 0.000 0.669 755 G HN 0.201 nan 8.290 nan 0.000 0.519 756 Y N -0.851 119.444 120.300 -0.009 0.000 2.361 756 Y HA 0.618 5.168 4.550 -0.000 0.000 0.332 756 Y C 0.563 176.486 175.900 0.039 0.000 1.101 756 Y CA -0.709 57.396 58.100 0.008 0.000 1.137 756 Y CB 2.128 40.610 38.460 0.037 0.000 1.207 756 Y HN 0.216 nan 8.280 nan 0.000 0.463 757 V N 3.789 123.815 119.914 0.188 0.000 2.483 757 V HA 0.214 4.334 4.120 -0.000 0.000 0.295 757 V C 0.334 176.537 176.094 0.182 0.000 1.035 757 V CA -0.204 62.213 62.300 0.195 0.000 0.896 757 V CB 1.270 33.194 31.823 0.168 0.000 0.986 757 V HN 1.013 nan 8.190 nan 0.000 0.447 758 H N 5.821 124.979 119.070 0.147 0.000 2.329 758 H HA 0.158 4.714 4.556 -0.001 0.000 0.306 758 H C 1.440 176.796 175.328 0.048 0.000 1.062 758 H CA 1.862 57.975 56.048 0.108 0.000 1.364 758 H CB 0.419 30.239 29.762 0.096 0.000 1.409 758 H HN 0.841 nan 8.280 nan 0.000 0.519 759 R N -0.813 119.866 120.500 0.299 0.000 3.653 759 R HA -0.161 4.178 4.340 -0.000 0.000 0.485 759 R C -0.366 176.077 176.300 0.239 0.000 0.840 759 R CA 1.258 57.468 56.100 0.183 0.000 1.409 759 R CB -1.564 28.590 30.300 -0.243 0.000 2.089 759 R HN 0.328 nan 8.270 nan 0.000 0.482 760 D N 0.436 121.081 120.400 0.408 0.000 2.837 760 D HA 0.170 4.810 4.640 -0.000 0.000 0.340 760 D C -0.974 175.429 176.300 0.171 0.000 1.451 760 D CA -0.361 53.793 54.000 0.256 0.000 0.798 760 D CB 0.365 41.245 40.800 0.134 0.000 1.169 760 D HN 0.047 nan 8.370 nan 0.000 0.449 761 L N 1.503 122.792 121.223 0.110 0.000 2.319 761 L HA 0.687 5.027 4.340 -0.000 0.000 0.280 761 L C -0.599 176.295 176.870 0.040 0.000 1.099 761 L CA 0.181 54.963 54.840 -0.096 0.000 0.828 761 L CB 0.704 42.749 42.059 -0.023 0.000 1.150 761 L HN 0.132 nan 8.230 nan 0.000 0.442 762 A N 3.832 126.610 122.820 -0.069 0.000 2.597 762 A HA 0.667 4.987 4.320 -0.000 0.000 0.292 762 A C 0.429 178.001 177.584 -0.020 0.000 1.057 762 A CA -0.152 51.816 52.037 -0.114 0.000 0.674 762 A CB 0.449 18.989 19.000 -0.766 0.000 1.278 762 A HN 1.062 nan 8.150 nan 0.000 0.416 763 A N 0.906 123.807 122.820 0.135 0.000 1.978 763 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 763 A C 1.973 179.574 177.584 0.029 0.000 1.170 763 A CA 2.106 54.202 52.037 0.099 0.000 0.636 763 A CB -0.648 18.459 19.000 0.179 0.000 0.810 763 A HN 1.156 nan 8.150 nan 0.000 0.448 764 R N -0.773 119.713 120.500 -0.025 0.000 2.159 764 R HA -0.075 4.264 4.340 -0.000 0.000 0.237 764 R C 0.458 176.720 176.300 -0.064 0.000 1.131 764 R CA 1.682 57.755 56.100 -0.046 0.000 0.982 764 R CB -0.477 29.760 30.300 -0.105 0.000 0.868 764 R HN 0.343 nan 8.270 nan 0.000 0.453 765 N N 0.623 119.262 118.700 -0.101 0.000 2.251 765 N HA 0.135 4.875 4.740 -0.000 0.000 0.217 765 N C -1.018 174.424 175.510 -0.113 0.000 1.124 765 N CA 0.045 53.031 53.050 -0.107 0.000 0.843 765 N CB 1.216 39.627 38.487 -0.125 0.000 1.024 765 N HN -0.015 nan 8.380 nan 0.000 0.501 766 V N 1.794 121.661 119.914 -0.078 0.000 2.435 766 V HA 0.422 4.542 4.120 -0.000 0.000 0.290 766 V C 0.209 176.260 176.094 -0.073 0.000 1.030 766 V CA -0.707 61.549 62.300 -0.073 0.000 0.881 766 V CB 2.057 33.852 31.823 -0.048 0.000 0.983 766 V HN -0.004 nan 8.190 nan 0.000 0.445 767 L N 4.702 125.872 121.223 -0.089 0.000 2.331 767 L HA 0.715 5.054 4.340 -0.000 0.000 0.275 767 L C -0.704 176.062 176.870 -0.174 0.000 1.022 767 L CA -0.927 53.843 54.840 -0.117 0.000 0.812 767 L CB 2.121 44.123 42.059 -0.095 0.000 1.257 767 L HN 0.334 nan 8.230 nan 0.000 0.435 768 V N 0.743 120.498 119.914 -0.266 0.000 2.448 768 V HA 0.256 4.376 4.120 -0.000 0.000 0.295 768 V C -0.406 175.472 176.094 -0.359 0.000 1.025 768 V CA -0.799 61.275 62.300 -0.378 0.000 0.859 768 V CB 1.706 33.110 31.823 -0.698 0.000 0.988 768 V HN 0.833 nan 8.190 nan 0.000 0.431 769 D N 3.243 123.477 120.400 -0.277 0.000 2.478 769 D HA 0.160 4.799 4.640 -0.000 0.000 0.269 769 D C 1.415 177.587 176.300 -0.214 0.000 1.232 769 D CA 0.121 53.988 54.000 -0.220 0.000 1.059 769 D CB 1.020 41.735 40.800 -0.142 0.000 1.104 769 D HN 0.437 nan 8.370 nan 0.000 0.566 770 S N -0.667 114.953 115.700 -0.133 0.000 2.423 770 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 770 S C 0.906 175.463 174.600 -0.072 0.000 1.014 770 S CA 0.400 58.548 58.200 -0.087 0.000 0.965 770 S CB -0.525 62.656 63.200 -0.032 0.000 0.785 770 S HN 0.506 nan 8.310 nan 0.000 0.495 771 N N 1.690 120.341 118.700 -0.081 0.000 2.314 771 N HA 0.314 5.054 4.740 -0.000 0.000 0.200 771 N C 0.298 175.748 175.510 -0.100 0.000 1.135 771 N CA 0.380 53.391 53.050 -0.065 0.000 0.835 771 N CB 0.132 38.589 38.487 -0.050 0.000 0.989 771 N HN 0.458 nan 8.380 nan 0.000 0.478 772 L N -1.599 119.524 121.223 -0.168 0.000 4.800 772 L HA -0.193 4.146 4.340 -0.000 0.000 0.412 772 L C -0.396 176.347 176.870 -0.212 0.000 1.063 772 L CA 0.055 54.750 54.840 -0.241 0.000 1.114 772 L CB -2.060 39.870 42.059 -0.215 0.000 2.089 772 L HN -0.102 nan 8.230 nan 0.000 0.686 773 V N 0.780 120.593 119.914 -0.167 0.000 2.521 773 V HA 0.036 4.155 4.120 -0.000 0.000 0.286 773 V C 0.927 176.933 176.094 -0.146 0.000 1.034 773 V CA 0.144 62.366 62.300 -0.130 0.000 1.045 773 V CB 1.111 32.873 31.823 -0.101 0.000 0.974 773 V HN 0.323 nan 8.190 nan 0.000 0.480 774 C N 6.559 125.790 119.300 -0.115 0.000 2.369 774 C HA 0.519 4.978 4.460 -0.000 0.000 0.358 774 C C 0.407 175.361 174.990 -0.061 0.000 1.274 774 C CA -1.039 57.918 59.018 -0.103 0.000 1.935 774 C CB -0.146 27.545 27.740 -0.082 0.000 2.431 774 C HN 0.824 nan 8.230 nan 0.000 0.545 775 K N 2.247 122.609 120.400 -0.063 0.000 2.397 775 K HA 0.547 4.867 4.320 -0.000 0.000 0.253 775 K C -1.053 175.530 176.600 -0.029 0.000 0.932 775 K CA -0.565 55.705 56.287 -0.028 0.000 0.795 775 K CB 1.961 34.450 32.500 -0.019 0.000 1.159 775 K HN 0.411 nan 8.250 nan 0.000 0.424 776 V N 2.651 122.561 119.914 -0.007 0.000 2.572 776 V HA 0.096 4.216 4.120 -0.000 0.000 0.291 776 V C 0.461 176.522 176.094 -0.055 0.000 1.039 776 V CA 0.099 62.370 62.300 -0.049 0.000 1.055 776 V CB 0.820 32.629 31.823 -0.023 0.000 0.969 776 V HN 0.986 nan 8.190 nan 0.000 0.482 777 S N 2.601 118.151 115.700 -0.250 0.000 2.740 777 S HA 0.649 5.119 4.470 -0.000 0.000 0.300 777 S C -0.573 173.630 174.600 -0.661 0.000 1.147 777 S CA -0.542 57.440 58.200 -0.365 0.000 0.871 777 S CB 1.857 64.978 63.200 -0.133 0.000 1.173 777 S HN 0.810 nan 8.310 nan 0.000 0.510 778 D N -0.305 119.774 120.400 -0.535 0.000 3.729 778 D HA -0.145 4.495 4.640 -0.000 0.000 0.242 778 D C -1.029 174.925 176.300 -0.576 0.000 1.091 778 D CA 0.354 54.130 54.000 -0.374 0.000 1.096 778 D CB -1.320 39.369 40.800 -0.184 0.000 0.901 778 D HN 0.511 nan 8.370 nan 0.000 0.416 779 F N 0.378 120.256 119.950 -0.121 0.000 2.730 779 F HA 0.377 4.904 4.527 -0.001 0.000 0.295 779 F C 2.118 177.787 175.800 -0.219 0.000 1.143 779 F CA 0.132 58.007 58.000 -0.208 0.000 1.367 779 F CB 0.690 39.641 39.000 -0.081 0.000 0.970 779 F HN 0.326 nan 8.300 nan 0.000 0.514 780 G N -0.126 108.602 108.800 -0.120 0.000 2.430 780 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.216 780 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.216 780 G C 1.396 176.235 174.900 -0.102 0.000 1.146 780 G CA 0.398 45.441 45.100 -0.095 0.000 0.793 780 G HN 0.385 nan 8.290 nan 0.000 0.537 781 L N 1.070 122.198 121.223 -0.159 0.000 2.607 781 L HA 0.250 4.590 4.340 -0.000 0.000 0.228 781 L C 0.772 177.524 176.870 -0.197 0.000 1.123 781 L CA -0.294 54.444 54.840 -0.171 0.000 0.890 781 L CB 0.442 42.392 42.059 -0.181 0.000 1.103 781 L HN -0.038 nan 8.230 nan 0.000 0.468 782 S N 1.148 116.747 115.700 -0.169 0.000 2.533 782 S HA 0.321 4.790 4.470 -0.000 0.000 0.282 782 S C 0.110 174.688 174.600 -0.037 0.000 1.304 782 S CA -0.191 57.960 58.200 -0.081 0.000 1.063 782 S CB 0.310 63.535 63.200 0.042 0.000 0.881 782 S HN 0.171 nan 8.310 nan 0.000 0.493 783 R N 1.524 121.982 120.500 -0.070 0.000 2.771 783 R HA 0.475 4.815 4.340 -0.000 0.000 0.274 783 R C -0.963 175.252 176.300 -0.142 0.000 0.987 783 R CA -0.789 55.179 56.100 -0.219 0.000 0.908 783 R CB 1.307 31.101 30.300 -0.844 0.000 1.213 783 R HN 0.444 nan 8.270 nan 0.000 0.468 784 V N 3.127 122.917 119.914 -0.208 0.000 2.649 784 V HA 0.298 4.417 4.120 -0.000 0.000 0.292 784 V C 0.392 176.391 176.094 -0.159 0.000 1.055 784 V CA -0.200 61.895 62.300 -0.341 0.000 1.023 784 V CB 1.172 32.750 31.823 -0.407 0.000 0.992 784 V HN 0.481 nan 8.190 nan 0.000 0.480 785 L N 4.177 125.335 121.223 -0.109 0.000 2.569 785 L HA 0.560 4.900 4.340 -0.000 0.000 0.247 785 L C 0.555 177.441 176.870 0.027 0.000 1.135 785 L CA -0.416 54.446 54.840 0.036 0.000 0.812 785 L CB 0.488 42.572 42.059 0.042 0.000 1.431 785 L HN 0.716 nan 8.230 nan 0.000 0.499 792 A N 1.125 124.015 122.820 0.117 0.000 2.389 792 A HA 1.019 5.339 4.320 -0.000 0.000 0.293 792 A C -1.193 176.543 177.584 0.254 0.000 1.186 792 A CA -0.663 51.475 52.037 0.167 0.000 0.828 792 A CB 1.275 20.345 19.000 0.117 0.000 1.369 792 A HN 2.011 nan 8.150 nan 0.000 0.446 793 Y N -0.723 119.664 120.300 0.146 0.000 2.436 793 Y HA 0.478 5.028 4.550 -0.001 0.000 0.327 793 Y C -0.743 175.294 175.900 0.228 0.000 1.138 793 Y CA -0.150 58.043 58.100 0.155 0.000 1.042 793 Y CB 1.983 40.529 38.460 0.143 0.000 1.302 793 Y HN 0.678 nan 8.280 nan 0.000 0.439 794 T N 3.915 118.373 114.554 -0.160 0.000 2.794 794 T HA 0.401 4.751 4.350 -0.000 0.000 0.280 794 T C -0.692 174.017 174.700 0.014 0.000 0.987 794 T CA -0.662 61.455 62.100 0.029 0.000 0.993 794 T CB 1.225 70.070 68.868 -0.038 0.000 0.939 794 T HN 0.571 nan 8.240 nan 0.000 0.449 795 T N 3.519 118.219 114.554 0.244 0.000 2.753 795 T HA 0.423 4.773 4.350 -0.000 0.000 0.297 795 T C 1.052 175.826 174.700 0.124 0.000 0.981 795 T CA -0.846 61.370 62.100 0.193 0.000 0.956 795 T CB 0.512 69.489 68.868 0.183 0.000 0.936 795 T HN 0.791 nan 8.240 nan 0.000 0.463 801 P HA 0.416 nan 4.420 nan 0.000 0.268 801 P C 1.201 178.682 177.300 0.302 0.000 1.485 801 P CA -0.090 63.142 63.100 0.220 0.000 1.102 801 P CB 0.580 32.382 31.700 0.171 0.000 1.501 802 I N 2.089 122.776 120.570 0.195 0.000 2.185 802 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 802 I C 2.335 178.508 176.117 0.092 0.000 1.088 802 I CA 1.615 62.968 61.300 0.088 0.000 1.347 802 I CB -0.159 37.842 38.000 0.001 0.000 1.041 802 I HN 0.244 nan 8.210 nan 0.000 0.415 803 R N -0.867 119.754 120.500 0.203 0.000 2.235 803 R HA -0.091 4.249 4.340 -0.000 0.000 0.213 803 R C 1.415 177.733 176.300 0.032 0.000 1.059 803 R CA 0.839 56.948 56.100 0.014 0.000 0.997 803 R CB -0.039 30.159 30.300 -0.170 0.000 0.884 803 R HN 0.491 nan 8.270 nan 0.000 0.462 804 W N 0.160 121.594 121.300 0.224 0.000 3.008 804 W HA 0.217 4.876 4.660 -0.001 0.000 0.355 804 W C -0.224 176.486 176.519 0.318 0.000 1.095 804 W CA -0.193 57.335 57.345 0.306 0.000 1.738 804 W CB 0.769 30.378 29.460 0.249 0.000 1.091 804 W HN -0.171 nan 8.180 nan 0.000 0.574 805 T N 1.386 116.139 114.554 0.332 0.000 2.837 805 T HA 0.522 4.872 4.350 -0.000 0.000 0.285 805 T C 0.366 174.846 174.700 -0.367 0.000 0.984 805 T CA -0.357 61.809 62.100 0.111 0.000 1.049 805 T CB 2.146 71.075 68.868 0.101 0.000 0.947 805 T HN -0.020 nan 8.240 nan 0.000 0.472 806 A N 4.662 127.127 122.820 -0.591 0.000 2.531 806 A HA 0.309 4.629 4.320 -0.000 0.000 0.236 806 A C -1.176 175.914 177.584 -0.823 0.000 1.062 806 A CA -0.974 50.337 52.037 -1.210 0.000 0.760 806 A CB -0.201 18.464 19.000 -0.558 0.000 0.995 806 A HN 0.547 nan 8.150 nan 0.000 0.501 807 P HA -0.183 nan 4.420 nan 0.000 0.218 807 P C 1.351 178.416 177.300 -0.392 0.000 1.149 807 P CA 1.502 64.284 63.100 -0.530 0.000 0.817 807 P CB 0.108 31.553 31.700 -0.424 0.000 0.785 808 E N 0.337 120.368 120.200 -0.281 0.000 2.204 808 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 808 E C 1.758 178.236 176.600 -0.203 0.000 0.989 808 E CA 1.570 57.923 56.400 -0.078 0.000 0.824 808 E CB -1.035 28.703 29.700 0.063 0.000 0.756 808 E HN 0.162 nan 8.360 nan 0.000 0.477 809 A N 1.474 124.057 122.820 -0.396 0.000 1.930 809 A HA 0.076 4.396 4.320 -0.000 0.000 0.215 809 A C 2.372 179.633 177.584 -0.538 0.000 1.176 809 A CA 0.716 52.334 52.037 -0.697 0.000 0.632 809 A CB -0.474 17.894 19.000 -1.052 0.000 0.819 809 A HN 0.215 nan 8.150 nan 0.000 0.445 810 I N -0.217 120.114 120.570 -0.397 0.000 2.179 810 I HA -0.279 3.890 4.170 -0.000 0.000 0.242 810 I C 2.956 178.866 176.117 -0.345 0.000 1.088 810 I CA 1.249 62.375 61.300 -0.290 0.000 1.357 810 I CB -0.259 37.575 38.000 -0.276 0.000 1.051 810 I HN 0.359 nan 8.210 nan 0.000 0.409 811 A N 0.325 122.819 122.820 -0.543 0.000 1.874 811 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 811 A C 1.587 178.659 177.584 -0.854 0.000 1.189 811 A CA 1.417 52.916 52.037 -0.896 0.000 0.615 811 A CB -0.500 17.576 19.000 -1.541 0.000 0.830 811 A HN 0.426 nan 8.150 nan 0.000 0.443 812 F N -1.946 117.931 119.950 -0.123 0.000 2.688 812 F HA 0.389 4.916 4.527 0.000 0.000 0.310 812 F C 0.799 176.548 175.800 -0.084 0.000 1.098 812 F CA -0.455 57.492 58.000 -0.088 0.000 1.228 812 F CB 0.084 39.036 39.000 -0.080 0.000 1.042 812 F HN 0.068 nan 8.300 nan 0.000 0.557 813 R N 0.494 120.963 120.500 -0.052 0.000 3.741 813 R HA -0.169 4.171 4.340 -0.000 0.000 0.292 813 R C -0.307 175.993 176.300 0.000 0.000 1.176 813 R CA 0.966 57.049 56.100 -0.028 0.000 0.794 813 R CB -2.503 27.896 30.300 0.166 0.000 1.213 813 R HN 0.361 nan 8.270 nan 0.000 0.494 814 T N -1.589 112.899 114.554 -0.110 0.000 2.811 814 T HA 0.542 4.892 4.350 -0.000 0.000 0.309 814 T C -0.022 174.613 174.700 -0.107 0.000 1.005 814 T CA -0.584 61.517 62.100 0.002 0.000 0.955 814 T CB 0.252 69.150 68.868 0.049 0.000 0.970 814 T HN 0.114 nan 8.240 nan 0.000 0.496 815 F N 2.501 122.550 119.950 0.165 0.000 2.421 815 F HA 0.648 5.174 4.527 -0.000 0.000 0.337 815 F C 1.035 176.942 175.800 0.178 0.000 1.105 815 F CA -0.411 57.692 58.000 0.172 0.000 1.049 815 F CB 1.892 41.008 39.000 0.194 0.000 1.139 815 F HN 0.837 nan 8.300 nan 0.000 0.479 816 S N -0.127 115.769 115.700 0.326 0.000 2.671 816 S HA 0.333 4.803 4.470 -0.000 0.000 0.277 816 S C 0.207 174.960 174.600 0.254 0.000 1.165 816 S CA -0.748 57.598 58.200 0.244 0.000 0.822 816 S CB 1.379 64.681 63.200 0.170 0.000 1.150 816 S HN 0.365 nan 8.310 nan 0.000 0.479 817 S N 0.498 116.330 115.700 0.219 0.000 2.400 817 S HA -0.073 4.397 4.470 -0.000 0.000 0.232 817 S C 2.036 176.762 174.600 0.210 0.000 1.025 817 S CA 1.456 59.814 58.200 0.264 0.000 0.993 817 S CB -0.875 62.462 63.200 0.227 0.000 0.808 817 S HN 0.923 nan 8.310 nan 0.000 0.478 818 A N 1.369 124.277 122.820 0.147 0.000 1.968 818 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 818 A C 2.297 180.002 177.584 0.202 0.000 1.169 818 A CA 1.654 53.760 52.037 0.114 0.000 0.638 818 A CB -0.670 18.386 19.000 0.093 0.000 0.812 818 A HN 0.616 nan 8.150 nan 0.000 0.446 819 S N -0.029 115.810 115.700 0.232 0.000 2.406 819 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 819 S C 1.346 176.185 174.600 0.398 0.000 1.020 819 S CA 1.188 59.552 58.200 0.272 0.000 0.965 819 S CB -0.404 62.897 63.200 0.168 0.000 0.798 819 S HN 0.440 nan 8.310 nan 0.000 0.488 820 D N 1.702 122.352 120.400 0.416 0.000 2.144 820 D HA -0.034 4.606 4.640 -0.000 0.000 0.199 820 D C 2.040 178.679 176.300 0.566 0.000 0.984 820 D CA 0.844 55.153 54.000 0.516 0.000 0.834 820 D CB -0.519 40.629 40.800 0.579 0.000 0.955 820 D HN 0.309 nan 8.370 nan 0.000 0.465 821 V N 0.743 120.825 119.914 0.280 0.000 2.343 821 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 821 V C 2.164 178.448 176.094 0.316 0.000 1.051 821 V CA 1.310 63.616 62.300 0.009 0.000 1.036 821 V CB -0.448 31.183 31.823 -0.320 0.000 0.654 821 V HN 0.405 nan 8.190 nan 0.000 0.451 822 W N 1.174 122.616 121.300 0.237 0.000 2.318 822 W HA -0.230 4.429 4.660 -0.001 0.000 0.313 822 W C 2.526 179.329 176.519 0.473 0.000 1.221 822 W CA 2.283 59.859 57.345 0.386 0.000 1.266 822 W CB -0.673 28.990 29.460 0.338 0.000 1.150 822 W HN 0.343 nan 8.180 nan 0.000 0.496 823 S N 0.626 116.793 115.700 0.779 0.000 2.368 823 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 823 S C 1.588 176.520 174.600 0.553 0.000 1.030 823 S CA 1.562 60.176 58.200 0.690 0.000 0.999 823 S CB -1.137 62.411 63.200 0.581 0.000 0.844 823 S HN 0.312 nan 8.310 nan 0.000 0.459 824 F N 2.713 122.896 119.950 0.388 0.000 2.126 824 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 824 F C 2.304 178.217 175.800 0.187 0.000 1.096 824 F CA 1.263 59.442 58.000 0.298 0.000 1.255 824 F CB -0.986 38.239 39.000 0.376 0.000 0.997 824 F HN 0.228 nan 8.300 nan 0.000 0.479 825 G N -0.139 108.727 108.800 0.110 0.000 2.469 825 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.219 825 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.219 825 G C 1.714 176.700 174.900 0.145 0.000 1.150 825 G CA 1.366 46.329 45.100 -0.227 0.000 0.763 825 G HN 0.356 nan 8.290 nan 0.000 0.561 826 V N 0.443 120.631 119.914 0.458 0.000 2.358 826 V HA -0.143 3.976 4.120 -0.000 0.000 0.246 826 V C 3.011 179.299 176.094 0.324 0.000 1.047 826 V CA 1.327 63.874 62.300 0.411 0.000 1.035 826 V CB -0.351 31.600 31.823 0.213 0.000 0.658 826 V HN 0.249 nan 8.190 nan 0.000 0.452 827 V N -0.311 119.741 119.914 0.230 0.000 2.287 827 V HA -0.365 3.754 4.120 -0.000 0.000 0.248 827 V C 2.420 178.487 176.094 -0.045 0.000 1.053 827 V CA 2.490 64.857 62.300 0.111 0.000 1.027 827 V CB -0.637 31.163 31.823 -0.039 0.000 0.646 827 V HN 0.456 nan 8.190 nan 0.000 0.447 828 M N -1.732 117.729 119.600 -0.230 0.000 2.108 828 M HA -0.249 4.231 4.480 -0.000 0.000 0.261 828 M C 2.066 178.350 176.300 -0.027 0.000 1.066 828 M CA 2.509 57.676 55.300 -0.221 0.000 1.107 828 M CB -0.500 31.930 32.600 -0.283 0.000 1.356 828 M HN 0.561 nan 8.290 nan 0.000 0.406 829 W N 1.680 122.952 121.300 -0.046 0.000 2.335 829 W HA -0.206 4.454 4.660 -0.001 0.000 0.311 829 W C 2.093 178.620 176.519 0.014 0.000 1.213 829 W CA 1.907 59.271 57.345 0.032 0.000 1.274 829 W CB -0.166 29.384 29.460 0.150 0.000 1.148 829 W HN 0.194 nan 8.180 nan 0.000 0.498 830 E N -0.399 119.989 120.200 0.313 0.000 2.058 830 E HA -0.279 4.070 4.350 -0.000 0.000 0.194 830 E C 2.054 178.610 176.600 -0.072 0.000 0.997 830 E CA 2.100 58.601 56.400 0.168 0.000 0.801 830 E CB -0.665 29.228 29.700 0.322 0.000 0.746 830 E HN 0.181 nan 8.360 nan 0.000 0.450 831 V N 1.305 121.168 119.914 -0.085 0.000 2.295 831 V HA -0.249 3.870 4.120 -0.000 0.000 0.246 831 V C 2.292 178.197 176.094 -0.315 0.000 1.049 831 V CA 1.559 63.750 62.300 -0.181 0.000 1.024 831 V CB -0.412 31.317 31.823 -0.157 0.000 0.648 831 V HN 0.243 nan 8.190 nan 0.000 0.447 832 L N 0.195 121.245 121.223 -0.288 0.000 2.275 832 L HA -0.027 4.312 4.340 -0.000 0.000 0.215 832 L C 2.273 178.964 176.870 -0.298 0.000 1.119 832 L CA 1.243 55.912 54.840 -0.284 0.000 0.790 832 L CB -0.567 41.359 42.059 -0.221 0.000 0.919 832 L HN 0.325 nan 8.230 nan 0.000 0.443 833 A N -1.962 120.581 122.820 -0.462 0.000 2.278 833 A HA 0.031 4.350 4.320 -0.000 0.000 0.212 833 A C 0.158 177.691 177.584 -0.086 0.000 1.213 833 A CA -0.425 51.353 52.037 -0.431 0.000 0.840 833 A CB -0.644 17.744 19.000 -1.021 0.000 0.866 833 A HN 0.433 nan 8.150 nan 0.000 0.489 834 Y N -1.075 119.131 120.300 -0.156 0.000 3.001 834 Y HA -0.216 4.334 4.550 -0.000 0.000 0.199 834 Y C 1.412 177.297 175.900 -0.025 0.000 1.320 834 Y CA 0.975 59.041 58.100 -0.057 0.000 0.974 834 Y CB -1.677 36.751 38.460 -0.053 0.000 1.291 834 Y HN 1.006 nan 8.280 nan 0.000 0.465 835 G N 0.379 109.231 108.800 0.086 0.000 2.179 835 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.257 835 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.257 835 G C 0.170 175.167 174.900 0.161 0.000 1.010 835 G CA 0.314 45.503 45.100 0.149 0.000 0.736 835 G HN 0.705 nan 8.290 nan 0.000 0.513 836 E N -0.153 120.111 120.200 0.107 0.000 2.398 836 E HA 0.314 4.663 4.350 -0.000 0.000 0.263 836 E C 0.966 177.815 176.600 0.415 0.000 1.046 836 E CA -0.733 55.770 56.400 0.171 0.000 0.908 836 E CB 0.347 30.079 29.700 0.053 0.000 0.963 836 E HN 0.376 nan 8.360 nan 0.000 0.431 837 R N 4.374 125.114 120.500 0.399 0.000 2.401 837 R HA 0.141 4.481 4.340 -0.000 0.000 0.299 837 R C -2.239 174.275 176.300 0.357 0.000 1.064 837 R CA -1.486 54.852 56.100 0.395 0.000 1.000 837 R CB 0.403 30.909 30.300 0.343 0.000 0.973 837 R HN 0.322 nan 8.270 nan 0.000 0.438 838 P HA -0.005 nan 4.420 nan 0.000 0.267 838 P C -1.214 175.880 177.300 -0.343 0.000 1.205 838 P CA 0.299 63.039 63.100 -0.601 0.000 0.765 838 P CB 0.151 31.322 31.700 -0.881 0.000 0.828 839 Y N 0.850 120.873 120.300 -0.461 0.000 3.689 839 Y HA -0.213 4.337 4.550 -0.001 0.000 0.221 839 Y C 1.427 177.133 175.900 -0.323 0.000 1.247 839 Y CA 0.267 58.111 58.100 -0.426 0.000 1.671 839 Y CB -2.738 35.488 38.460 -0.390 0.000 1.521 839 Y HN 0.594 nan 8.280 nan 0.000 0.632 840 W N 1.376 122.687 121.300 0.019 0.000 2.331 840 W HA -0.284 4.376 4.660 -0.000 0.000 0.291 840 W C 1.349 177.896 176.519 0.046 0.000 1.214 840 W CA 1.548 58.929 57.345 0.061 0.000 1.228 840 W CB -1.033 28.488 29.460 0.101 0.000 1.135 840 W HN 0.627 nan 8.180 nan 0.000 0.537 841 N N 0.137 118.427 118.700 -0.683 0.000 2.521 841 N HA 0.061 4.801 4.740 -0.000 0.000 0.188 841 N C 0.501 175.849 175.510 -0.271 0.000 1.146 841 N CA 0.427 53.158 53.050 -0.532 0.000 0.893 841 N CB -0.157 37.742 38.487 -0.980 0.000 0.975 841 N HN 0.046 nan 8.380 nan 0.000 0.451 842 M N -0.036 119.440 119.600 -0.207 0.000 2.464 842 M HA 0.239 4.719 4.480 -0.000 0.000 0.308 842 M C -0.284 175.952 176.300 -0.108 0.000 1.127 842 M CA -0.780 54.409 55.300 -0.185 0.000 0.913 842 M CB 2.337 34.782 32.600 -0.257 0.000 1.689 842 M HN -0.056 nan 8.290 nan 0.000 0.445 843 T N 0.085 114.576 114.554 -0.105 0.000 2.788 843 T HA 0.163 4.513 4.350 -0.000 0.000 0.287 843 T C 1.163 175.797 174.700 -0.110 0.000 1.007 843 T CA -0.216 61.840 62.100 -0.075 0.000 1.005 843 T CB 0.534 69.365 68.868 -0.061 0.000 1.012 843 T HN 0.666 nan 8.240 nan 0.000 0.530 844 N N 1.352 120.003 118.700 -0.081 0.000 2.104 844 N HA -0.111 4.628 4.740 -0.000 0.000 0.190 844 N C 2.059 177.485 175.510 -0.141 0.000 1.024 844 N CA 1.467 54.456 53.050 -0.102 0.000 0.853 844 N CB -0.321 38.135 38.487 -0.052 0.000 1.008 844 N HN 0.660 nan 8.380 nan 0.000 0.424 845 R N 0.073 120.502 120.500 -0.118 0.000 2.115 845 R HA 0.030 4.369 4.340 -0.000 0.000 0.226 845 R C 1.173 177.378 176.300 -0.158 0.000 1.100 845 R CA 1.250 57.275 56.100 -0.124 0.000 0.980 845 R CB -0.375 29.870 30.300 -0.092 0.000 0.875 845 R HN 0.007 nan 8.270 nan 0.000 0.445 846 D N 0.919 121.215 120.400 -0.173 0.000 2.144 846 D HA -0.080 4.559 4.640 -0.000 0.000 0.200 846 D C 1.948 178.064 176.300 -0.307 0.000 0.978 846 D CA 0.951 54.820 54.000 -0.218 0.000 0.833 846 D CB 0.201 40.872 40.800 -0.214 0.000 0.961 846 D HN 0.060 nan 8.370 nan 0.000 0.470 847 V N 0.396 120.095 119.914 -0.358 0.000 2.255 847 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 847 V C 2.415 178.250 176.094 -0.431 0.000 1.051 847 V CA 1.327 63.299 62.300 -0.547 0.000 1.018 847 V CB -0.462 30.975 31.823 -0.643 0.000 0.641 847 V HN 0.185 nan 8.190 nan 0.000 0.445 848 I N 1.187 121.573 120.570 -0.307 0.000 2.127 848 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 848 I C 2.746 178.741 176.117 -0.204 0.000 1.075 848 I CA 2.246 63.399 61.300 -0.245 0.000 1.334 848 I CB -0.532 37.350 38.000 -0.198 0.000 1.040 848 I HN 0.480 nan 8.210 nan 0.000 0.405 849 S N -0.853 114.737 115.700 -0.183 0.000 2.371 849 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 849 S C 2.103 176.627 174.600 -0.126 0.000 1.029 849 S CA 1.212 59.329 58.200 -0.138 0.000 0.978 849 S CB -0.634 62.494 63.200 -0.120 0.000 0.833 849 S HN 0.359 nan 8.310 nan 0.000 0.466 850 S N 1.641 117.234 115.700 -0.177 0.000 2.368 850 S HA -0.013 4.457 4.470 -0.000 0.000 0.225 850 S C 1.956 176.537 174.600 -0.032 0.000 1.030 850 S CA 1.245 59.355 58.200 -0.150 0.000 0.999 850 S CB -0.636 62.348 63.200 -0.360 0.000 0.844 850 S HN 0.424 nan 8.310 nan 0.000 0.459 851 V N 2.910 122.774 119.914 -0.084 0.000 2.358 851 V HA -0.208 3.911 4.120 -0.000 0.000 0.246 851 V C 2.588 178.702 176.094 0.032 0.000 1.047 851 V CA 2.041 64.352 62.300 0.017 0.000 1.035 851 V CB -0.897 30.902 31.823 -0.041 0.000 0.658 851 V HN 0.695 nan 8.190 nan 0.000 0.452 852 E N 1.109 121.288 120.200 -0.035 0.000 2.150 852 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 852 E C 2.058 178.663 176.600 0.007 0.000 0.985 852 E CA 1.372 57.759 56.400 -0.020 0.000 0.814 852 E CB -0.502 29.164 29.700 -0.057 0.000 0.752 852 E HN 0.749 nan 8.360 nan 0.000 0.466 853 E N 1.297 121.499 120.200 0.002 0.000 2.472 853 E HA -0.106 4.243 4.350 -0.000 0.000 0.200 853 E C 0.953 177.580 176.600 0.044 0.000 1.046 853 E CA 0.903 57.313 56.400 0.017 0.000 0.871 853 E CB -0.115 29.588 29.700 0.004 0.000 0.806 853 E HN 0.457 nan 8.360 nan 0.000 0.533 854 G N 0.480 109.319 108.800 0.066 0.000 2.163 854 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.213 854 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.213 854 G C -0.157 174.792 174.900 0.082 0.000 0.991 854 G CA 0.073 45.212 45.100 0.066 0.000 0.653 854 G HN 0.435 nan 8.290 nan 0.000 0.518 855 Y N 2.423 122.713 120.300 -0.017 0.000 2.610 855 Y HA 0.542 5.091 4.550 -0.000 0.000 0.332 855 Y C 0.561 176.442 175.900 -0.032 0.000 1.201 855 Y CA 0.069 58.154 58.100 -0.025 0.000 1.465 855 Y CB 0.495 38.930 38.460 -0.042 0.000 1.283 855 Y HN 0.168 nan 8.280 nan 0.000 0.563 856 R N 5.995 126.173 120.500 -0.536 0.000 2.686 856 R HA 0.347 4.687 4.340 -0.000 0.000 0.283 856 R C -1.260 174.646 176.300 -0.656 0.000 0.978 856 R CA -1.258 54.587 56.100 -0.425 0.000 0.897 856 R CB 1.534 31.747 30.300 -0.145 0.000 1.192 856 R HN 0.839 nan 8.270 nan 0.000 0.457 857 L N 4.647 125.477 121.223 -0.655 0.000 2.640 857 L HA 0.017 4.356 4.340 -0.000 0.000 0.280 857 L C -1.539 175.270 176.870 -0.102 0.000 1.229 857 L CA -0.641 53.837 54.840 -0.603 0.000 0.919 857 L CB -0.118 41.216 42.059 -1.210 0.000 1.168 857 L HN 0.227 nan 8.230 nan 0.000 0.496 858 P HA 0.126 nan 4.420 nan 0.000 0.275 858 P C -0.614 176.797 177.300 0.184 0.000 1.228 858 P CA -0.583 62.563 63.100 0.077 0.000 0.786 858 P CB 0.860 32.592 31.700 0.052 0.000 0.927 859 A N 4.719 127.414 122.820 -0.209 0.000 2.580 859 A HA 0.191 4.510 4.320 -0.000 0.000 0.244 859 A C -1.811 175.740 177.584 -0.055 0.000 1.045 859 A CA -0.428 51.447 52.037 -0.271 0.000 0.761 859 A CB -1.673 16.928 19.000 -0.665 0.000 0.962 859 A HN 0.418 nan 8.150 nan 0.000 0.512 860 P HA 0.236 nan 4.420 nan 0.000 0.272 860 P C 0.095 177.341 177.300 -0.089 0.000 1.223 860 P CA -0.455 62.559 63.100 -0.144 0.000 0.784 860 P CB 0.367 31.846 31.700 -0.367 0.000 0.923 861 M N 1.825 121.391 119.600 -0.056 0.000 2.251 861 M HA 0.288 4.768 4.480 -0.000 0.000 0.343 861 M C 1.224 177.505 176.300 -0.030 0.000 1.245 861 M CA 1.958 57.238 55.300 -0.034 0.000 1.061 861 M CB -0.887 31.699 32.600 -0.024 0.000 1.723 861 M HN 0.701 nan 8.290 nan 0.000 0.449 862 G N 2.659 111.448 108.800 -0.018 0.000 2.199 862 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 862 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 862 G C 0.265 175.160 174.900 -0.008 0.000 0.982 862 G CA 0.076 45.174 45.100 -0.004 0.000 0.632 862 G HN 1.018 nan 8.290 nan 0.000 0.529 863 C N 3.568 122.850 119.300 -0.029 0.000 2.627 863 C HA 0.598 5.058 4.460 -0.000 0.000 0.404 863 C C -1.011 173.981 174.990 0.002 0.000 1.340 863 C CA -1.625 57.374 59.018 -0.030 0.000 1.758 863 C CB -0.137 27.566 27.740 -0.063 0.000 2.501 863 C HN 0.413 nan 8.230 nan 0.000 0.588 864 P HA 0.103 nan 4.420 nan 0.000 0.269 864 P C 0.473 177.821 177.300 0.080 0.000 1.209 864 P CA 0.310 63.441 63.100 0.052 0.000 0.776 864 P CB 0.338 32.062 31.700 0.041 0.000 0.876 865 H N 2.935 122.026 119.070 0.036 0.000 2.319 865 H HA -0.196 4.359 4.556 -0.001 0.000 0.299 865 H C 1.806 177.165 175.328 0.053 0.000 1.092 865 H CA 2.616 58.700 56.048 0.059 0.000 1.302 865 H CB -0.489 29.299 29.762 0.042 0.000 1.373 865 H HN 0.424 nan 8.280 nan 0.000 0.497 866 A N 0.755 123.593 122.820 0.030 0.000 1.978 866 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 866 A C 2.572 180.098 177.584 -0.097 0.000 1.170 866 A CA 1.497 53.510 52.037 -0.040 0.000 0.636 866 A CB -0.795 18.236 19.000 0.052 0.000 0.810 866 A HN 0.526 nan 8.150 nan 0.000 0.448 867 L N -1.774 119.417 121.223 -0.053 0.000 2.056 867 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 867 L C 2.664 179.489 176.870 -0.074 0.000 1.078 867 L CA 1.689 56.497 54.840 -0.053 0.000 0.749 867 L CB -0.686 41.359 42.059 -0.023 0.000 0.901 867 L HN 0.658 nan 8.230 nan 0.000 0.433 868 H N -0.360 118.599 119.070 -0.184 0.000 2.357 868 H HA -0.221 4.335 4.556 -0.000 0.000 0.301 868 H C 2.326 177.495 175.328 -0.265 0.000 1.082 868 H CA 1.679 57.611 56.048 -0.193 0.000 1.342 868 H CB 0.437 30.114 29.762 -0.141 0.000 1.389 868 H HN 0.228 nan 8.280 nan 0.000 0.511 869 Q N 0.956 120.501 119.800 -0.425 0.000 2.030 869 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 869 Q C 2.469 178.271 176.000 -0.329 0.000 0.986 869 Q CA 1.582 57.129 55.803 -0.425 0.000 0.843 869 Q CB -0.638 27.876 28.738 -0.373 0.000 0.904 869 Q HN 0.443 nan 8.270 nan 0.000 0.420 870 L N -0.266 120.805 121.223 -0.253 0.000 2.013 870 L HA -0.211 4.128 4.340 -0.000 0.000 0.212 870 L C 2.178 178.833 176.870 -0.358 0.000 1.073 870 L CA 2.064 56.771 54.840 -0.222 0.000 0.753 870 L CB -0.569 41.414 42.059 -0.125 0.000 0.890 870 L HN 0.408 nan 8.230 nan 0.000 0.432 871 M N -1.610 117.698 119.600 -0.486 0.000 2.065 871 M HA -0.279 4.201 4.480 -0.000 0.000 0.259 871 M C 2.223 177.769 176.300 -1.256 0.000 1.069 871 M CA 1.918 56.638 55.300 -0.965 0.000 1.110 871 M CB -0.555 31.479 32.600 -0.943 0.000 1.328 871 M HN 0.256 nan 8.290 nan 0.000 0.405 872 L N -0.025 120.737 121.223 -0.768 0.000 2.081 872 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 872 L C 1.999 178.699 176.870 -0.282 0.000 1.080 872 L CA 1.172 55.768 54.840 -0.405 0.000 0.754 872 L CB -0.956 40.883 42.059 -0.366 0.000 0.893 872 L HN 0.344 nan 8.230 nan 0.000 0.433 873 D N -0.642 119.587 120.400 -0.286 0.000 2.117 873 D HA -0.142 4.497 4.640 -0.000 0.000 0.198 873 D C 2.237 178.454 176.300 -0.138 0.000 0.982 873 D CA 1.196 55.113 54.000 -0.138 0.000 0.828 873 D CB -0.388 40.336 40.800 -0.126 0.000 0.967 873 D HN 0.369 nan 8.370 nan 0.000 0.464 874 C N 0.320 119.428 119.300 -0.320 0.000 2.410 874 C HA -0.130 4.329 4.460 -0.000 0.000 0.281 874 C C 1.494 176.383 174.990 -0.168 0.000 1.318 874 C CA 0.049 58.896 59.018 -0.285 0.000 1.776 874 C CB -0.929 26.535 27.740 -0.460 0.000 1.942 874 C HN 0.439 nan 8.230 nan 0.000 0.508 875 W N 0.063 121.169 121.300 -0.323 0.000 3.151 875 W HA 0.299 4.959 4.660 -0.001 0.000 0.424 875 W C 0.936 177.376 176.519 -0.131 0.000 1.012 875 W CA -0.844 56.104 57.345 -0.661 0.000 2.018 875 W CB -1.551 27.300 29.460 -1.016 0.000 1.087 875 W HN 0.429 nan 8.180 nan 0.000 0.740 876 H N 1.816 120.991 119.070 0.174 0.000 2.897 876 H HA -0.043 4.513 4.556 -0.000 0.000 0.347 876 H C 1.577 177.106 175.328 0.335 0.000 1.068 876 H CA 1.239 57.404 56.048 0.196 0.000 1.426 876 H CB 1.310 31.138 29.762 0.110 0.000 1.410 876 H HN 0.068 nan 8.280 nan 0.000 0.597 877 K N 2.891 123.475 120.400 0.307 0.000 2.097 877 K HA -0.147 4.172 4.320 -0.000 0.000 0.206 877 K C 0.106 176.918 176.600 0.353 0.000 1.049 877 K CA 1.203 57.683 56.287 0.322 0.000 0.933 877 K CB 0.138 32.732 32.500 0.155 0.000 0.717 877 K HN 0.435 nan 8.250 nan 0.000 0.442 878 D N 1.024 121.735 120.400 0.518 0.000 2.365 878 D HA 0.013 4.652 4.640 -0.000 0.000 0.237 878 D C 0.936 177.335 176.300 0.164 0.000 1.190 878 D CA -0.338 53.809 54.000 0.246 0.000 0.867 878 D CB 0.988 41.855 40.800 0.112 0.000 1.050 878 D HN 0.324 nan 8.370 nan 0.000 0.491 879 R N 3.435 124.020 120.500 0.142 0.000 2.127 879 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 879 R C 1.567 177.900 176.300 0.056 0.000 1.134 879 R CA 1.491 57.667 56.100 0.127 0.000 0.975 879 R CB -0.405 29.960 30.300 0.109 0.000 0.865 879 R HN 0.267 nan 8.270 nan 0.000 0.447 880 A N 0.952 123.781 122.820 0.015 0.000 2.121 880 A HA -0.092 4.227 4.320 -0.000 0.000 0.218 880 A C 1.787 179.327 177.584 -0.073 0.000 1.154 880 A CA 1.000 53.024 52.037 -0.022 0.000 0.679 880 A CB -0.200 18.787 19.000 -0.023 0.000 0.795 880 A HN 0.522 nan 8.150 nan 0.000 0.458 881 Q N -0.511 119.204 119.800 -0.141 0.000 2.392 881 Q HA 0.085 4.424 4.340 -0.000 0.000 0.203 881 Q C 0.083 175.998 176.000 -0.141 0.000 0.917 881 Q CA -0.170 55.483 55.803 -0.251 0.000 0.939 881 Q CB 0.278 28.609 28.738 -0.678 0.000 1.063 881 Q HN 0.566 nan 8.270 nan 0.000 0.516 882 R N 2.345 122.819 120.500 -0.044 0.000 2.543 882 R HA 0.140 4.480 4.340 -0.000 0.000 0.277 882 R C -2.200 174.058 176.300 -0.070 0.000 1.074 882 R CA -1.420 54.671 56.100 -0.015 0.000 1.076 882 R CB -0.184 30.145 30.300 0.048 0.000 0.993 882 R HN 0.014 nan 8.270 nan 0.000 0.459 883 P HA 0.023 nan 4.420 nan 0.000 0.269 883 P C -0.645 176.544 177.300 -0.185 0.000 1.215 883 P CA 0.074 63.101 63.100 -0.122 0.000 0.780 883 P CB 0.711 32.336 31.700 -0.126 0.000 0.898 884 R N 0.565 120.971 120.500 -0.156 0.000 2.543 884 R HA 0.278 4.617 4.340 -0.000 0.000 0.268 884 R C 1.358 177.523 176.300 -0.225 0.000 1.067 884 R CA -0.568 55.421 56.100 -0.186 0.000 1.142 884 R CB 0.016 30.276 30.300 -0.066 0.000 1.110 884 R HN 0.331 nan 8.270 nan 0.000 0.549 885 F N 0.297 120.192 119.950 -0.091 0.000 2.161 885 F HA -0.263 4.264 4.527 -0.000 0.000 0.300 885 F C 2.733 178.449 175.800 -0.139 0.000 1.089 885 F CA 1.606 59.505 58.000 -0.169 0.000 1.282 885 F CB -0.508 38.386 39.000 -0.176 0.000 1.010 885 F HN 0.530 nan 8.300 nan 0.000 0.485 886 S N -0.594 115.156 115.700 0.084 0.000 2.374 886 S HA -0.303 4.167 4.470 -0.000 0.000 0.227 886 S C 2.134 176.736 174.600 0.003 0.000 1.037 886 S CA 1.825 60.047 58.200 0.036 0.000 1.024 886 S CB -0.335 62.882 63.200 0.027 0.000 0.861 886 S HN 0.573 nan 8.310 nan 0.000 0.456 887 Q N -0.223 119.562 119.800 -0.024 0.000 2.137 887 Q HA 0.044 4.384 4.340 -0.000 0.000 0.198 887 Q C 2.135 178.110 176.000 -0.043 0.000 0.960 887 Q CA 1.121 56.903 55.803 -0.035 0.000 0.847 887 Q CB -0.146 28.560 28.738 -0.053 0.000 0.915 887 Q HN 0.613 nan 8.270 nan 0.000 0.448 888 I N 0.053 120.579 120.570 -0.073 0.000 2.208 888 I HA -0.298 3.871 4.170 -0.000 0.000 0.245 888 I C 2.150 178.250 176.117 -0.029 0.000 1.097 888 I CA 0.961 62.215 61.300 -0.076 0.000 1.363 888 I CB -0.124 37.760 38.000 -0.194 0.000 1.051 888 I HN 0.114 nan 8.210 nan 0.000 0.413 889 V N 0.535 120.435 119.914 -0.023 0.000 2.358 889 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 889 V C 2.614 178.715 176.094 0.012 0.000 1.047 889 V CA 2.121 64.422 62.300 0.002 0.000 1.035 889 V CB -0.664 31.164 31.823 0.007 0.000 0.658 889 V HN 0.615 nan 8.190 nan 0.000 0.452 890 S N -0.255 115.448 115.700 0.006 0.000 2.383 890 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 890 S C 1.951 176.555 174.600 0.007 0.000 1.026 890 S CA 1.607 59.811 58.200 0.007 0.000 0.981 890 S CB -0.455 62.748 63.200 0.004 0.000 0.818 890 S HN 0.297 nan 8.310 nan 0.000 0.472 891 V N 2.258 122.173 119.914 0.003 0.000 2.295 891 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 891 V C 2.611 178.716 176.094 0.017 0.000 1.049 891 V CA 1.903 64.206 62.300 0.005 0.000 1.024 891 V CB -0.857 30.963 31.823 -0.005 0.000 0.648 891 V HN 0.477 nan 8.190 nan 0.000 0.447 892 L N -0.259 120.982 121.223 0.030 0.000 2.083 892 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 892 L C 2.353 179.241 176.870 0.030 0.000 1.083 892 L CA 1.463 56.328 54.840 0.041 0.000 0.752 892 L CB -0.777 41.325 42.059 0.073 0.000 0.899 892 L HN 0.332 nan 8.230 nan 0.000 0.433 893 D N 0.321 120.736 120.400 0.025 0.000 2.117 893 D HA -0.159 4.480 4.640 -0.000 0.000 0.197 893 D C 2.262 178.572 176.300 0.016 0.000 0.987 893 D CA 1.527 55.539 54.000 0.020 0.000 0.829 893 D CB -0.045 40.765 40.800 0.017 0.000 0.961 893 D HN 0.309 nan 8.370 nan 0.000 0.460 894 A N 0.578 123.407 122.820 0.015 0.000 1.933 894 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 894 A C 2.354 179.948 177.584 0.016 0.000 1.175 894 A CA 0.960 53.006 52.037 0.014 0.000 0.628 894 A CB -0.696 18.312 19.000 0.012 0.000 0.814 894 A HN 0.240 nan 8.150 nan 0.000 0.444 895 L N -0.910 120.324 121.223 0.018 0.000 2.217 895 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 895 L C 2.261 179.143 176.870 0.019 0.000 1.107 895 L CA 0.689 55.541 54.840 0.020 0.000 0.783 895 L CB -0.482 41.590 42.059 0.021 0.000 0.919 895 L HN 0.321 nan 8.230 nan 0.000 0.442 896 I N -0.474 120.107 120.570 0.018 0.000 2.394 896 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 896 I C 2.831 178.956 176.117 0.014 0.000 1.136 896 I CA 1.098 62.407 61.300 0.016 0.000 1.425 896 I CB -0.206 37.803 38.000 0.015 0.000 1.079 896 I HN 0.188 nan 8.210 nan 0.000 0.425 897 R N 0.215 120.723 120.500 0.013 0.000 2.066 897 R HA 0.070 4.410 4.340 -0.000 0.000 0.224 897 R C 0.228 176.535 176.300 0.012 0.000 1.122 897 R CA 0.871 56.978 56.100 0.011 0.000 0.974 897 R CB 0.306 30.612 30.300 0.011 0.000 0.871 897 R HN 0.178 nan 8.270 nan 0.000 0.435 898 S N 2.412 118.120 115.700 0.013 0.000 2.399 898 S HA 0.324 4.793 4.470 -0.000 0.000 0.215 898 S C -2.535 172.075 174.600 0.016 0.000 1.456 898 S CA -1.233 56.975 58.200 0.013 0.000 1.199 898 S CB 1.786 64.993 63.200 0.012 0.000 1.063 898 S HN 0.142 nan 8.310 nan 0.000 0.476 899 P HA 0.092 nan 4.420 nan 0.000 0.268 899 P C 0.043 177.355 177.300 0.021 0.000 1.204 899 P CA -0.080 63.031 63.100 0.019 0.000 0.768 899 P CB 0.676 32.387 31.700 0.019 0.000 0.842 900 E N 0.000 120.215 120.200 0.025 0.000 2.725 900 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 900 E CA 0.000 56.417 56.400 0.029 0.000 0.976 900 E CB 0.000 29.725 29.700 0.042 0.000 0.812 900 E HN 0.000 nan 8.360 nan 0.000 0.440