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 1mqb_1_B DATA FIRST_RESID 602 DATA SEQUENCE LKFTTEIHPS CVTRQKVIGA GEFGEVYKGM LKTXXXXKEV PVAIKTLKAG DATA SEQUENCE YTEKQRVDFL GEAGIMGQFS HHNIIRLEGV ISKYKPMMII TEYMENGALD DATA SEQUENCE KFLREKDGEF SVLQLVGMLR GIAAGMKYLA NMNYVHRDLA ARNILVNSNL DATA SEQUENCE VCKVSDFGLS RVLXXXXXXX XXXXXXKIPI RWTAPEAISY RKFTSASDVW DATA SEQUENCE SFGIVMWEVM TYGERPYWEL SNHEVMKAIN DGFRLPTPMD CPSAIYQLMM DATA SEQUENCE QCWQQERARR PKFADIVSIL DKLIRAPDSL KT 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 602 L HA 0.000 nan 4.340 nan 0.000 0.249 602 L C 0.000 176.862 176.870 -0.013 0.000 1.165 602 L CA 0.000 54.844 54.840 0.007 0.000 0.813 602 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 603 K N -1.103 119.276 120.400 -0.034 0.000 2.372 603 K HA 0.372 4.692 4.320 -0.000 0.000 0.200 603 K C 0.178 176.615 176.600 -0.272 0.000 1.022 603 K CA 0.216 56.408 56.287 -0.158 0.000 1.125 603 K CB -0.082 32.279 32.500 -0.232 0.000 0.855 603 K HN 0.254 nan 8.250 nan 0.000 0.524 604 F N 1.624 121.521 119.950 -0.089 0.000 2.819 604 F HA 0.266 4.793 4.527 -0.000 0.000 0.294 604 F C -0.018 175.719 175.800 -0.105 0.000 1.166 604 F CA -0.458 57.480 58.000 -0.104 0.000 1.374 604 F CB 0.922 39.831 39.000 -0.152 0.000 0.956 604 F HN 0.056 nan 8.300 nan 0.000 0.509 605 T N -1.029 113.541 114.554 0.026 0.000 2.921 605 T HA 0.380 4.730 4.350 -0.000 0.000 0.297 605 T C -0.096 174.598 174.700 -0.011 0.000 1.013 605 T CA -0.420 61.680 62.100 0.001 0.000 0.990 605 T CB 1.056 69.910 68.868 -0.023 0.000 1.023 605 T HN -0.091 nan 8.240 nan 0.000 0.447 606 T N 3.954 118.506 114.554 -0.004 0.000 2.884 606 T HA 0.327 4.677 4.350 -0.000 0.000 0.298 606 T C 0.020 174.723 174.700 0.006 0.000 0.998 606 T CA -0.260 61.840 62.100 -0.000 0.000 1.124 606 T CB 0.936 69.807 68.868 0.005 0.000 0.931 606 T HN 0.719 nan 8.240 nan 0.000 0.531 607 E N 2.467 122.677 120.200 0.017 0.000 2.259 607 E HA 0.411 4.761 4.350 -0.000 0.000 0.281 607 E C -0.888 175.743 176.600 0.051 0.000 1.027 607 E CA -0.302 56.120 56.400 0.036 0.000 0.838 607 E CB 0.407 30.135 29.700 0.047 0.000 1.066 607 E HN 0.475 nan 8.360 nan 0.000 0.401 608 I N 3.568 124.170 120.570 0.053 0.000 2.460 608 I HA 0.189 4.359 4.170 -0.000 0.000 0.298 608 I C 0.169 176.326 176.117 0.066 0.000 0.989 608 I CA -0.923 60.408 61.300 0.053 0.000 1.173 608 I CB 1.407 39.421 38.000 0.023 0.000 1.338 608 I HN 0.554 nan 8.210 nan 0.000 0.456 609 H N 7.057 126.114 119.070 -0.021 0.000 2.610 609 H HA 0.169 4.725 4.556 -0.000 0.000 0.336 609 H C -1.924 173.316 175.328 -0.146 0.000 1.087 609 H CA -1.464 54.541 56.048 -0.071 0.000 1.405 609 H CB 1.897 31.625 29.762 -0.057 0.000 1.460 609 H HN 0.320 nan 8.280 nan 0.000 0.538 610 P HA -0.208 nan 4.420 nan 0.000 0.216 610 P C 1.544 178.655 177.300 -0.315 0.000 1.150 610 P CA 2.018 64.787 63.100 -0.552 0.000 0.843 610 P CB 0.099 31.285 31.700 -0.857 0.000 0.787 611 S N -2.095 113.472 115.700 -0.223 0.000 2.469 611 S HA -0.152 4.318 4.470 -0.000 0.000 0.238 611 S C 1.810 176.417 174.600 0.011 0.000 0.998 611 S CA 1.177 59.369 58.200 -0.012 0.000 0.957 611 S CB -1.747 61.537 63.200 0.141 0.000 0.764 611 S HN 0.172 nan 8.310 nan 0.000 0.514 612 C N 1.088 120.400 119.300 0.021 0.000 2.481 612 C HA 0.353 4.813 4.460 -0.000 0.000 0.275 612 C C 1.011 175.985 174.990 -0.026 0.000 1.419 612 C CA -0.472 58.550 59.018 0.007 0.000 1.773 612 C CB -1.120 26.635 27.740 0.025 0.000 1.862 612 C HN 0.439 nan 8.230 nan 0.000 0.530 613 V N 0.517 120.398 119.914 -0.055 0.000 2.483 613 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 613 V C -0.029 176.015 176.094 -0.084 0.000 1.035 613 V CA 0.178 62.439 62.300 -0.065 0.000 0.896 613 V CB 1.807 33.587 31.823 -0.072 0.000 0.986 613 V HN 0.249 nan 8.190 nan 0.000 0.447 614 T N 5.081 119.587 114.554 -0.081 0.000 2.881 614 T HA 0.541 4.891 4.350 -0.000 0.000 0.290 614 T C -0.609 174.027 174.700 -0.107 0.000 1.000 614 T CA -0.615 61.430 62.100 -0.091 0.000 0.978 614 T CB 0.963 69.791 68.868 -0.067 0.000 0.997 614 T HN 0.647 nan 8.240 nan 0.000 0.443 615 R N 3.076 123.488 120.500 -0.146 0.000 2.393 615 R HA 0.460 4.800 4.340 -0.000 0.000 0.310 615 R C 0.416 176.662 176.300 -0.089 0.000 0.968 615 R CA -0.543 55.462 56.100 -0.159 0.000 0.867 615 R CB 1.596 31.658 30.300 -0.395 0.000 1.124 615 R HN 0.596 nan 8.270 nan 0.000 0.450 616 Q N 1.099 120.877 119.800 -0.037 0.000 2.280 616 Q HA 0.121 4.461 4.340 -0.000 0.000 0.244 616 Q C -0.384 175.635 176.000 0.032 0.000 0.847 616 Q CA 0.259 56.050 55.803 -0.020 0.000 0.945 616 Q CB 1.019 29.729 28.738 -0.047 0.000 1.115 616 Q HN 0.432 nan 8.270 nan 0.000 0.513 617 K N -0.718 119.740 120.400 0.096 0.000 2.589 617 K HA 0.290 4.610 4.320 -0.000 0.000 0.265 617 K C -1.614 175.102 176.600 0.193 0.000 0.935 617 K CA -0.582 55.777 56.287 0.120 0.000 0.850 617 K CB 1.495 34.026 32.500 0.051 0.000 1.372 617 K HN -0.158 nan 8.250 nan 0.000 0.420 618 V N 5.418 125.407 119.914 0.125 0.000 2.488 618 V HA 0.199 4.319 4.120 -0.000 0.000 0.277 618 V C 1.116 177.205 176.094 -0.009 0.000 1.046 618 V CA -0.154 62.120 62.300 -0.044 0.000 0.986 618 V CB 0.684 32.441 31.823 -0.110 0.000 0.989 618 V HN 0.771 nan 8.190 nan 0.000 0.475 619 I N 1.535 122.097 120.570 -0.014 0.000 4.154 619 I HA 0.734 4.903 4.170 -0.000 0.000 0.334 619 I C 0.671 176.801 176.117 0.021 0.000 1.371 619 I CA 0.154 61.481 61.300 0.045 0.000 1.110 619 I CB 0.582 38.660 38.000 0.130 0.000 1.085 619 I HN 0.650 nan 8.210 nan 0.000 0.398 620 G N 1.155 109.935 108.800 -0.032 0.000 2.430 620 G HA2 0.674 4.634 3.960 -0.000 0.000 0.300 620 G HA3 0.674 4.634 3.960 -0.000 0.000 0.300 620 G C -2.079 172.789 174.900 -0.054 0.000 1.330 620 G CA -0.171 44.918 45.100 -0.019 0.000 0.813 620 G HN 0.390 nan 8.290 nan 0.000 0.487 621 A N -0.447 122.362 122.820 -0.018 0.000 2.530 621 A HA 0.815 5.135 4.320 -0.000 0.000 0.279 621 A C 0.420 178.018 177.584 0.023 0.000 1.109 621 A CA 0.461 52.489 52.037 -0.015 0.000 0.763 621 A CB 0.828 19.817 19.000 -0.018 0.000 1.257 621 A HN 1.991 nan 8.150 nan 0.000 0.424 622 G N 0.874 109.714 108.800 0.066 0.000 2.611 622 G HA2 0.395 4.355 3.960 -0.000 0.000 0.273 622 G HA3 0.395 4.355 3.960 -0.000 0.000 0.273 622 G C 0.678 175.608 174.900 0.050 0.000 1.305 622 G CA 0.291 45.459 45.100 0.113 0.000 1.010 622 G HN 0.929 nan 8.290 nan 0.000 0.509 623 E N -1.174 119.010 120.200 -0.028 0.000 2.150 623 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 623 E C 1.637 178.097 176.600 -0.232 0.000 0.985 623 E CA 1.174 57.444 56.400 -0.217 0.000 0.814 623 E CB -0.242 29.204 29.700 -0.422 0.000 0.752 623 E HN 0.436 nan 8.360 nan 0.000 0.466 624 F N 0.815 120.795 119.950 0.051 0.000 2.416 624 F HA 0.339 4.866 4.527 -0.000 0.000 0.296 624 F C 1.424 177.195 175.800 -0.050 0.000 1.099 624 F CA 0.801 58.801 58.000 -0.001 0.000 1.427 624 F CB 0.532 39.553 39.000 0.035 0.000 1.079 624 F HN 0.274 nan 8.300 nan 0.000 0.536 625 G N -0.824 108.070 108.800 0.156 0.000 2.367 625 G HA2 0.104 4.064 3.960 -0.000 0.000 0.272 625 G HA3 0.104 4.064 3.960 -0.000 0.000 0.272 625 G C -1.419 173.509 174.900 0.047 0.000 1.271 625 G CA -1.043 44.103 45.100 0.078 0.000 0.893 625 G HN -0.151 nan 8.290 nan 0.000 0.485 626 E N -0.535 119.656 120.200 -0.015 0.000 2.373 626 E HA 0.453 4.803 4.350 -0.000 0.000 0.263 626 E C -0.467 176.017 176.600 -0.194 0.000 1.073 626 E CA -0.266 56.018 56.400 -0.194 0.000 0.894 626 E CB 2.229 31.666 29.700 -0.438 0.000 1.008 626 E HN 0.300 nan 8.360 nan 0.000 0.420 627 V N 3.172 122.939 119.914 -0.245 0.000 2.384 627 V HA 0.267 4.387 4.120 -0.000 0.000 0.287 627 V C -0.897 175.061 176.094 -0.227 0.000 1.020 627 V CA -0.683 61.550 62.300 -0.112 0.000 0.850 627 V CB 0.171 32.004 31.823 0.017 0.000 0.987 627 V HN 0.498 nan 8.190 nan 0.000 0.436 628 Y N 2.736 123.074 120.300 0.064 0.000 2.528 628 Y HA 0.676 5.226 4.550 -0.000 0.000 0.335 628 Y C 0.222 176.132 175.900 0.016 0.000 1.093 628 Y CA -1.117 57.003 58.100 0.033 0.000 1.134 628 Y CB 1.612 40.080 38.460 0.013 0.000 1.253 628 Y HN 0.577 nan 8.280 nan 0.000 0.478 629 K N 0.806 121.279 120.400 0.122 0.000 2.159 629 K HA 0.787 5.107 4.320 -0.000 0.000 0.266 629 K C -0.446 176.096 176.600 -0.097 0.000 0.975 629 K CA -0.179 56.043 56.287 -0.108 0.000 0.865 629 K CB 1.157 33.453 32.500 -0.340 0.000 1.087 629 K HN 0.818 nan 8.250 nan 0.000 0.446 630 G N 2.007 110.722 108.800 -0.141 0.000 2.870 630 G HA2 0.627 4.587 3.960 -0.000 0.000 0.299 630 G HA3 0.627 4.587 3.960 -0.000 0.000 0.299 630 G C -1.528 173.307 174.900 -0.108 0.000 1.324 630 G CA -0.889 44.151 45.100 -0.099 0.000 0.808 630 G HN 0.455 nan 8.290 nan 0.000 0.535 631 M N 0.252 119.808 119.600 -0.072 0.000 2.464 631 M HA 0.590 5.070 4.480 -0.000 0.000 0.308 631 M C -1.313 174.966 176.300 -0.035 0.000 1.127 631 M CA -0.811 54.458 55.300 -0.052 0.000 0.913 631 M CB 1.434 34.005 32.600 -0.049 0.000 1.689 631 M HN 0.522 nan 8.290 nan 0.000 0.445 632 L N 2.397 123.608 121.223 -0.020 0.000 2.346 632 L HA 0.612 4.952 4.340 -0.000 0.000 0.274 632 L C -0.906 175.958 176.870 -0.009 0.000 1.007 632 L CA -0.242 54.590 54.840 -0.013 0.000 0.818 632 L CB 1.581 43.638 42.059 -0.003 0.000 1.284 632 L HN 0.610 nan 8.230 nan 0.000 0.424 633 K N 2.889 123.284 120.400 -0.008 0.000 2.234 633 K HA 0.677 4.997 4.320 -0.000 0.000 0.277 633 K C -0.744 175.856 176.600 -0.001 0.000 1.038 633 K CA -0.260 56.024 56.287 -0.005 0.000 0.888 633 K CB 1.266 33.762 32.500 -0.007 0.000 1.091 633 K HN 0.837 nan 8.250 nan 0.000 0.467 640 E N 0.324 120.522 120.200 -0.002 0.000 2.388 640 E HA 0.533 4.883 4.350 -0.000 0.000 0.282 640 E C -1.993 174.606 176.600 -0.001 0.000 1.026 640 E CA -1.163 55.234 56.400 -0.004 0.000 0.820 640 E CB 2.519 32.214 29.700 -0.009 0.000 1.226 640 E HN 0.387 nan 8.360 nan 0.000 0.432 641 V N 2.548 122.462 119.914 0.000 0.000 2.709 641 V HA 0.573 4.693 4.120 -0.000 0.000 0.308 641 V C -2.489 173.610 176.094 0.008 0.000 1.062 641 V CA -2.217 60.089 62.300 0.009 0.000 0.901 641 V CB 2.378 34.209 31.823 0.013 0.000 1.003 641 V HN 0.690 nan 8.190 nan 0.000 0.425 642 P HA 0.281 nan 4.420 nan 0.000 0.271 642 P C -1.092 176.244 177.300 0.059 0.000 1.216 642 P CA 0.274 63.380 63.100 0.009 0.000 0.776 642 P CB 1.183 32.914 31.700 0.053 0.000 0.881 643 V N -1.481 118.446 119.914 0.022 0.000 3.012 643 V HA 0.822 4.942 4.120 -0.000 0.000 0.307 643 V C -0.663 175.497 176.094 0.109 0.000 1.166 643 V CA -1.503 60.848 62.300 0.085 0.000 0.974 643 V CB 1.502 33.351 31.823 0.043 0.000 1.040 643 V HN 0.658 nan 8.190 nan 0.000 0.428 644 A N 3.816 126.751 122.820 0.192 0.000 2.331 644 A HA 0.899 5.219 4.320 -0.000 0.000 0.283 644 A C -0.459 177.207 177.584 0.137 0.000 1.142 644 A CA -0.493 51.660 52.037 0.193 0.000 0.812 644 A CB 0.258 19.382 19.000 0.206 0.000 1.074 644 A HN 0.969 nan 8.150 nan 0.000 0.497 645 I N 2.300 122.970 120.570 0.166 0.000 2.411 645 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 645 I C -0.096 176.163 176.117 0.238 0.000 1.012 645 I CA -0.143 61.267 61.300 0.184 0.000 1.119 645 I CB 1.829 39.946 38.000 0.195 0.000 1.261 645 I HN 0.561 nan 8.210 nan 0.000 0.448 646 K N 4.975 125.500 120.400 0.207 0.000 2.240 646 K HA 0.514 4.834 4.320 -0.000 0.000 0.271 646 K C -0.165 176.663 176.600 0.380 0.000 1.018 646 K CA -0.517 55.926 56.287 0.259 0.000 0.874 646 K CB 1.584 34.212 32.500 0.212 0.000 1.098 646 K HN 0.659 nan 8.250 nan 0.000 0.458 647 T N -0.149 114.590 114.554 0.310 0.000 2.945 647 T HA 0.445 4.794 4.350 -0.000 0.000 0.286 647 T C -0.288 174.358 174.700 -0.090 0.000 1.025 647 T CA -1.011 61.201 62.100 0.187 0.000 1.039 647 T CB 1.146 70.153 68.868 0.232 0.000 1.068 647 T HN 0.358 nan 8.240 nan 0.000 0.497 648 L N 1.915 122.912 121.223 -0.376 0.000 2.316 648 L HA 0.518 4.858 4.340 -0.000 0.000 0.280 648 L C -0.146 176.650 176.870 -0.124 0.000 1.006 648 L CA -0.988 53.512 54.840 -0.567 0.000 0.836 648 L CB 1.515 42.891 42.059 -1.139 0.000 1.221 648 L HN 0.688 nan 8.230 nan 0.000 0.418 649 K N 3.435 123.837 120.400 0.004 0.000 2.380 649 K HA 0.295 4.615 4.320 -0.000 0.000 0.267 649 K C 0.071 176.768 176.600 0.161 0.000 0.990 649 K CA 0.228 56.562 56.287 0.078 0.000 0.946 649 K CB 0.984 33.521 32.500 0.061 0.000 0.937 649 K HN 0.650 nan 8.250 nan 0.000 0.491 650 A N 1.521 124.410 122.820 0.115 0.000 2.448 650 A HA 0.431 4.751 4.320 -0.000 0.000 0.239 650 A C 1.147 178.726 177.584 -0.008 0.000 1.080 650 A CA 0.662 52.727 52.037 0.047 0.000 0.779 650 A CB -0.686 18.316 19.000 0.004 0.000 1.026 650 A HN 1.245 nan 8.150 nan 0.000 0.499 651 G N -0.872 107.848 108.800 -0.133 0.000 2.157 651 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.239 651 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.239 651 G C 0.085 174.946 174.900 -0.066 0.000 0.982 651 G CA 0.388 45.427 45.100 -0.102 0.000 0.650 651 G HN 1.929 nan 8.290 nan 0.000 0.527 652 Y N 0.345 120.643 120.300 -0.003 0.000 2.717 652 Y HA 0.446 4.996 4.550 -0.000 0.000 0.330 652 Y C 1.696 177.609 175.900 0.022 0.000 1.217 652 Y CA 0.136 58.241 58.100 0.009 0.000 1.506 652 Y CB -0.119 38.338 38.460 -0.005 0.000 1.268 652 Y HN 0.025 nan 8.280 nan 0.000 0.561 653 T N 1.043 115.717 114.554 0.200 0.000 2.795 653 T HA -0.338 4.012 4.350 -0.000 0.000 0.266 653 T C 0.985 175.774 174.700 0.148 0.000 1.056 653 T CA 2.038 64.218 62.100 0.133 0.000 1.141 653 T CB -0.478 68.466 68.868 0.126 0.000 0.840 653 T HN 0.959 nan 8.240 nan 0.000 0.493 654 E N -1.164 119.201 120.200 0.274 0.000 4.155 654 E HA -0.223 4.127 4.350 -0.000 0.000 0.367 654 E C 1.153 177.857 176.600 0.174 0.000 0.631 654 E CA 1.467 58.028 56.400 0.268 0.000 1.351 654 E CB -0.982 28.798 29.700 0.134 0.000 1.759 654 E HN 0.716 nan 8.360 nan 0.000 0.401 655 K N -0.402 120.087 120.400 0.149 0.000 2.360 655 K HA 0.159 4.479 4.320 -0.000 0.000 0.196 655 K C 1.621 178.315 176.600 0.157 0.000 1.049 655 K CA 0.182 56.545 56.287 0.126 0.000 1.049 655 K CB 0.374 32.933 32.500 0.098 0.000 0.881 655 K HN -0.103 nan 8.250 nan 0.000 0.542 656 Q N 1.700 121.620 119.800 0.201 0.000 2.297 656 Q HA -0.055 4.285 4.340 -0.000 0.000 0.204 656 Q C 1.692 177.815 176.000 0.204 0.000 0.962 656 Q CA 1.409 57.376 55.803 0.274 0.000 0.879 656 Q CB -0.121 28.802 28.738 0.309 0.000 0.947 656 Q HN 0.580 nan 8.270 nan 0.000 0.462 657 R N -0.242 120.313 120.500 0.091 0.000 2.133 657 R HA -0.186 4.153 4.340 -0.000 0.000 0.245 657 R C 2.023 178.354 176.300 0.052 0.000 1.137 657 R CA 2.299 58.373 56.100 -0.044 0.000 0.947 657 R CB -1.676 28.592 30.300 -0.053 0.000 0.865 657 R HN 0.215 nan 8.270 nan 0.000 0.437 658 V N -1.556 118.405 119.914 0.077 0.000 2.407 658 V HA -0.091 4.029 4.120 -0.000 0.000 0.245 658 V C 1.690 177.818 176.094 0.057 0.000 1.041 658 V CA 1.861 64.195 62.300 0.056 0.000 1.040 658 V CB -0.496 31.361 31.823 0.057 0.000 0.671 658 V HN 0.154 nan 8.190 nan 0.000 0.455 659 D N -0.322 120.149 120.400 0.119 0.000 2.178 659 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 659 D C 1.757 178.063 176.300 0.009 0.000 0.974 659 D CA 1.462 55.547 54.000 0.141 0.000 0.841 659 D CB -0.131 40.837 40.800 0.280 0.000 0.953 659 D HN 0.561 nan 8.370 nan 0.000 0.478 660 F N 1.578 121.351 119.950 -0.294 0.000 2.009 660 F HA -0.114 4.413 4.527 -0.000 0.000 0.293 660 F C 2.202 177.764 175.800 -0.398 0.000 1.156 660 F CA 1.132 58.684 58.000 -0.747 0.000 1.168 660 F CB -0.597 37.990 39.000 -0.688 0.000 0.981 660 F HN -0.177 nan 8.300 nan 0.000 0.475 661 L N 0.410 121.470 121.223 -0.273 0.000 2.189 661 L HA -0.220 4.120 4.340 -0.000 0.000 0.214 661 L C 2.579 179.317 176.870 -0.219 0.000 1.097 661 L CA 1.480 56.154 54.840 -0.276 0.000 0.764 661 L CB -1.907 40.102 42.059 -0.083 0.000 0.900 661 L HN 0.497 nan 8.230 nan 0.000 0.436 662 G N 0.143 108.854 108.800 -0.149 0.000 2.418 662 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 662 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 662 G C 1.433 176.268 174.900 -0.108 0.000 1.158 662 G CA 0.841 45.890 45.100 -0.085 0.000 0.771 662 G HN 0.535 nan 8.290 nan 0.000 0.545 663 E N 0.771 120.875 120.200 -0.159 0.000 2.097 663 E HA -0.093 4.256 4.350 -0.000 0.000 0.196 663 E C 2.600 179.103 176.600 -0.162 0.000 1.000 663 E CA 1.510 57.835 56.400 -0.124 0.000 0.804 663 E CB -0.423 29.180 29.700 -0.161 0.000 0.740 663 E HN 0.317 nan 8.360 nan 0.000 0.454 664 A N 0.644 123.320 122.820 -0.240 0.000 1.972 664 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 664 A C 2.439 179.911 177.584 -0.188 0.000 1.169 664 A CA 1.561 53.468 52.037 -0.217 0.000 0.635 664 A CB -1.180 17.674 19.000 -0.242 0.000 0.810 664 A HN 0.475 nan 8.150 nan 0.000 0.446 665 G N 0.059 108.766 108.800 -0.154 0.000 2.402 665 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 665 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 665 G C 1.520 176.299 174.900 -0.202 0.000 1.162 665 G CA 1.106 46.143 45.100 -0.105 0.000 0.777 665 G HN 0.472 nan 8.290 nan 0.000 0.539 666 I N 0.667 121.078 120.570 -0.264 0.000 2.163 666 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 666 I C 2.803 178.311 176.117 -1.015 0.000 1.081 666 I CA 1.661 62.658 61.300 -0.506 0.000 1.353 666 I CB -0.182 37.652 38.000 -0.275 0.000 1.054 666 I HN 0.289 nan 8.210 nan 0.000 0.407 667 M N 0.681 119.862 119.600 -0.700 0.000 2.296 667 M HA -0.037 4.443 4.480 -0.000 0.000 0.265 667 M C 1.912 177.861 176.300 -0.586 0.000 1.064 667 M CA 1.999 56.879 55.300 -0.701 0.000 1.109 667 M CB -0.399 32.021 32.600 -0.300 0.000 1.396 667 M HN 0.146 nan 8.290 nan 0.000 0.430 668 G N 0.034 108.558 108.800 -0.460 0.000 2.598 668 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.215 668 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.215 668 G C 1.252 175.870 174.900 -0.470 0.000 1.131 668 G CA 0.195 45.117 45.100 -0.297 0.000 0.785 668 G HN 0.633 nan 8.290 nan 0.000 0.539 669 Q N -0.687 118.539 119.800 -0.957 0.000 2.435 669 Q HA 0.141 4.481 4.340 -0.000 0.000 0.207 669 Q C -0.165 175.374 176.000 -0.769 0.000 0.956 669 Q CA 0.158 55.212 55.803 -1.249 0.000 0.917 669 Q CB 0.119 28.030 28.738 -1.378 0.000 0.997 669 Q HN 0.572 nan 8.270 nan 0.000 0.497 670 F N -0.599 119.172 119.950 -0.298 0.000 2.425 670 F HA 0.418 4.945 4.527 -0.000 0.000 0.331 670 F C 0.269 176.021 175.800 -0.081 0.000 1.085 670 F CA -1.186 56.760 58.000 -0.090 0.000 1.028 670 F CB 1.772 40.702 39.000 -0.116 0.000 1.177 670 F HN -0.338 nan 8.300 nan 0.000 0.487 671 S N 2.542 118.339 115.700 0.161 0.000 2.571 671 S HA 0.284 4.754 4.470 -0.000 0.000 0.238 671 S C -1.656 172.861 174.600 -0.139 0.000 1.153 671 S CA -0.350 57.855 58.200 0.009 0.000 1.141 671 S CB 0.102 63.319 63.200 0.028 0.000 1.133 671 S HN 0.796 nan 8.310 nan 0.000 0.464 672 H N 2.289 121.155 119.070 -0.341 0.000 3.079 672 H HA 0.231 4.787 4.556 -0.000 0.000 0.356 672 H C 0.312 175.516 175.328 -0.206 0.000 1.221 672 H CA -0.298 55.471 56.048 -0.465 0.000 1.185 672 H CB 1.547 30.616 29.762 -1.155 0.000 1.882 672 H HN 0.782 nan 8.280 nan 0.000 0.543 673 H N 3.096 121.736 119.070 -0.716 0.000 2.422 673 H HA 0.009 4.565 4.556 -0.000 0.000 0.298 673 H C 0.380 175.616 175.328 -0.154 0.000 1.098 673 H CA 2.124 57.943 56.048 -0.381 0.000 1.315 673 H CB 0.478 29.977 29.762 -0.438 0.000 1.382 673 H HN 0.427 nan 8.280 nan 0.000 0.523 674 N N 0.215 118.957 118.700 0.070 0.000 2.275 674 N HA 0.096 4.836 4.740 -0.000 0.000 0.236 674 N C -0.826 174.730 175.510 0.076 0.000 1.154 674 N CA 0.093 53.183 53.050 0.067 0.000 0.866 674 N CB 1.230 39.816 38.487 0.165 0.000 1.093 674 N HN 0.210 nan 8.380 nan 0.000 0.515 675 I N 1.298 121.913 120.570 0.074 0.000 2.509 675 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 675 I C 0.295 176.458 176.117 0.076 0.000 1.020 675 I CA -1.107 60.250 61.300 0.094 0.000 1.088 675 I CB 2.003 40.035 38.000 0.052 0.000 1.267 675 I HN -0.146 nan 8.210 nan 0.000 0.430 676 I N 5.900 126.558 120.570 0.146 0.000 2.648 676 I HA 0.057 4.227 4.170 -0.000 0.000 0.284 676 I C 0.761 176.927 176.117 0.082 0.000 1.153 676 I CA 0.313 61.669 61.300 0.094 0.000 1.426 676 I CB 0.231 38.305 38.000 0.122 0.000 1.381 676 I HN 0.581 nan 8.210 nan 0.000 0.571 677 R N 6.415 126.932 120.500 0.028 0.000 2.349 677 R HA 0.426 4.766 4.340 -0.000 0.000 0.299 677 R C -1.207 175.097 176.300 0.007 0.000 1.027 677 R CA -0.850 55.256 56.100 0.010 0.000 0.958 677 R CB 0.849 31.146 30.300 -0.006 0.000 1.047 677 R HN 0.632 nan 8.270 nan 0.000 0.468 678 L N 4.336 125.549 121.223 -0.016 0.000 2.281 678 L HA 0.169 4.508 4.340 -0.000 0.000 0.285 678 L C 0.722 177.582 176.870 -0.016 0.000 1.074 678 L CA 0.443 55.266 54.840 -0.027 0.000 0.817 678 L CB 1.294 43.313 42.059 -0.066 0.000 1.168 678 L HN 0.760 nan 8.230 nan 0.000 0.434 679 E N 3.583 123.779 120.200 -0.006 0.000 2.122 679 E HA 0.258 4.608 4.350 -0.000 0.000 0.190 679 E C 0.730 177.328 176.600 -0.004 0.000 0.977 679 E CA 0.832 57.233 56.400 0.000 0.000 0.820 679 E CB 0.301 30.006 29.700 0.009 0.000 0.770 679 E HN 0.869 nan 8.360 nan 0.000 0.462 680 G N -0.302 108.491 108.800 -0.011 0.000 2.344 680 G HA2 0.327 4.287 3.960 -0.000 0.000 0.282 680 G HA3 0.327 4.287 3.960 -0.000 0.000 0.282 680 G C -1.402 173.486 174.900 -0.020 0.000 1.281 680 G CA -0.262 44.830 45.100 -0.013 0.000 0.877 680 G HN 0.267 nan 8.290 nan 0.000 0.494 681 V N -2.299 117.609 119.914 -0.010 0.000 3.120 681 V HA 0.832 4.952 4.120 -0.000 0.000 0.303 681 V C -0.654 175.457 176.094 0.028 0.000 1.238 681 V CA -1.131 61.164 62.300 -0.007 0.000 1.008 681 V CB 1.820 33.620 31.823 -0.039 0.000 1.064 681 V HN 1.381 nan 8.190 nan 0.000 0.434 682 I N 1.863 122.466 120.570 0.055 0.000 2.420 682 I HA 0.739 4.909 4.170 -0.000 0.000 0.282 682 I C 0.293 176.469 176.117 0.099 0.000 1.019 682 I CA -0.312 61.040 61.300 0.087 0.000 1.130 682 I CB 1.249 39.302 38.000 0.088 0.000 1.262 682 I HN 0.855 nan 8.210 nan 0.000 0.454 683 S N 4.748 120.493 115.700 0.075 0.000 2.745 683 S HA 0.565 5.035 4.470 -0.000 0.000 0.292 683 S C 0.697 175.324 174.600 0.045 0.000 1.127 683 S CA -0.448 57.780 58.200 0.046 0.000 1.007 683 S CB 1.992 65.203 63.200 0.017 0.000 1.165 683 S HN 0.716 nan 8.310 nan 0.000 0.544 684 K N -1.730 118.653 120.400 -0.029 0.000 3.495 684 K HA -0.200 4.120 4.320 -0.000 0.000 0.288 684 K C -0.933 175.439 176.600 -0.380 0.000 0.908 684 K CA 1.856 58.040 56.287 -0.171 0.000 1.231 684 K CB -1.595 30.812 32.500 -0.155 0.000 1.399 684 K HN 0.796 nan 8.250 nan 0.000 0.465 685 Y N 0.484 120.781 120.300 -0.005 0.000 2.562 685 Y HA 0.429 4.979 4.550 -0.000 0.000 0.343 685 Y C 0.589 176.493 175.900 0.007 0.000 1.025 685 Y CA -1.005 57.087 58.100 -0.012 0.000 1.082 685 Y CB 1.599 40.027 38.460 -0.054 0.000 1.264 685 Y HN -0.215 nan 8.280 nan 0.000 0.478 686 K N 1.187 121.702 120.400 0.190 0.000 2.132 686 K HA 0.472 4.792 4.320 -0.000 0.000 0.241 686 K C -2.594 174.073 176.600 0.112 0.000 1.000 686 K CA -1.640 54.729 56.287 0.138 0.000 0.911 686 K CB -0.012 32.563 32.500 0.125 0.000 1.093 686 K HN 0.348 nan 8.250 nan 0.000 0.460 687 P HA -0.247 nan 4.420 nan 0.000 0.181 687 P C -0.876 176.464 177.300 0.066 0.000 0.948 687 P CA 0.950 64.093 63.100 0.072 0.000 0.911 687 P CB -0.198 31.540 31.700 0.062 0.000 1.105 688 M N 2.885 122.498 119.600 0.022 0.000 2.252 688 M HA 0.140 4.620 4.480 -0.000 0.000 0.333 688 M C 0.859 177.249 176.300 0.149 0.000 1.111 688 M CA 1.179 56.510 55.300 0.053 0.000 1.140 688 M CB 0.099 32.675 32.600 -0.038 0.000 1.538 688 M HN 0.271 nan 8.290 nan 0.000 0.448 689 M N 2.992 122.723 119.600 0.217 0.000 2.501 689 M HA 0.546 5.026 4.480 -0.000 0.000 0.293 689 M C -1.108 175.289 176.300 0.162 0.000 1.192 689 M CA -0.478 54.966 55.300 0.240 0.000 0.886 689 M CB 2.732 35.409 32.600 0.129 0.000 1.710 689 M HN 0.513 nan 8.290 nan 0.000 0.457 690 I N 3.690 124.316 120.570 0.093 0.000 2.362 690 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 690 I C -0.821 175.298 176.117 0.004 0.000 0.994 690 I CA -0.697 60.554 61.300 -0.082 0.000 1.158 690 I CB 1.244 39.060 38.000 -0.307 0.000 1.315 690 I HN 0.482 nan 8.210 nan 0.000 0.451 691 I N 5.939 126.510 120.570 0.002 0.000 2.354 691 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 691 I C 0.435 176.563 176.117 0.018 0.000 0.989 691 I CA -0.194 61.122 61.300 0.026 0.000 1.188 691 I CB 1.351 39.364 38.000 0.022 0.000 1.342 691 I HN 0.556 nan 8.210 nan 0.000 0.457 692 T N 1.791 116.369 114.554 0.042 0.000 2.888 692 T HA 0.517 4.867 4.350 -0.000 0.000 0.288 692 T C -0.274 174.463 174.700 0.062 0.000 1.063 692 T CA -1.005 61.120 62.100 0.042 0.000 1.010 692 T CB 1.890 70.787 68.868 0.049 0.000 1.214 692 T HN 0.591 nan 8.240 nan 0.000 0.533 693 E N 0.397 120.628 120.200 0.050 0.000 2.392 693 E HA 0.161 4.511 4.350 -0.000 0.000 0.264 693 E C -1.172 175.489 176.600 0.103 0.000 1.024 693 E CA -0.834 55.603 56.400 0.062 0.000 0.903 693 E CB 0.287 29.999 29.700 0.021 0.000 0.963 693 E HN 0.607 nan 8.360 nan 0.000 0.432 694 Y N 3.939 124.234 120.300 -0.009 0.000 2.359 694 Y HA 0.166 4.716 4.550 -0.000 0.000 0.334 694 Y C -0.539 175.344 175.900 -0.030 0.000 1.058 694 Y CA -0.842 57.252 58.100 -0.010 0.000 1.244 694 Y CB 0.845 39.303 38.460 -0.002 0.000 1.187 694 Y HN 0.501 nan 8.280 nan 0.000 0.510 695 M N 7.108 126.407 119.600 -0.502 0.000 2.055 695 M HA 0.125 4.605 4.480 -0.000 0.000 0.346 695 M C 0.949 176.753 176.300 -0.827 0.000 1.074 695 M CA -0.283 54.716 55.300 -0.501 0.000 1.009 695 M CB 0.891 33.315 32.600 -0.294 0.000 1.423 695 M HN 0.820 nan 8.290 nan 0.000 0.410 696 E N 0.917 120.648 120.200 -0.782 0.000 2.409 696 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 696 E C 0.164 176.529 176.600 -0.392 0.000 1.024 696 E CA 0.963 56.943 56.400 -0.701 0.000 0.861 696 E CB 0.150 29.720 29.700 -0.216 0.000 0.788 696 E HN 0.478 nan 8.360 nan 0.000 0.521 697 N N 0.622 119.067 118.700 -0.424 0.000 2.203 697 N HA 0.123 4.863 4.740 -0.000 0.000 0.207 697 N C 0.655 175.977 175.510 -0.312 0.000 1.130 697 N CA 0.776 53.564 53.050 -0.437 0.000 0.861 697 N CB 1.088 39.001 38.487 -0.956 0.000 1.005 697 N HN 0.352 nan 8.380 nan 0.000 0.507 698 G N 1.336 109.973 108.800 -0.271 0.000 2.574 698 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.282 698 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.282 698 G C 0.001 174.844 174.900 -0.095 0.000 1.257 698 G CA -0.056 44.957 45.100 -0.144 0.000 0.956 698 G HN 0.489 nan 8.290 nan 0.000 0.560 699 A N -0.887 121.924 122.820 -0.015 0.000 2.477 699 A HA 0.564 4.884 4.320 -0.000 0.000 0.246 699 A C 1.460 179.090 177.584 0.076 0.000 1.078 699 A CA 0.755 52.800 52.037 0.014 0.000 0.770 699 A CB 0.858 19.876 19.000 0.029 0.000 1.011 699 A HN 1.965 nan 8.150 nan 0.000 0.494 700 L N 1.796 123.062 121.223 0.071 0.000 2.179 700 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 700 L C 2.080 179.061 176.870 0.184 0.000 1.096 700 L CA 2.486 57.414 54.840 0.146 0.000 0.779 700 L CB -0.549 41.558 42.059 0.079 0.000 0.922 700 L HN 0.897 nan 8.230 nan 0.000 0.443 701 D N -0.605 119.873 120.400 0.131 0.000 2.084 701 D HA -0.287 4.353 4.640 -0.000 0.000 0.194 701 D C 1.900 178.288 176.300 0.147 0.000 0.990 701 D CA 1.462 55.544 54.000 0.136 0.000 0.826 701 D CB -0.419 40.465 40.800 0.140 0.000 0.971 701 D HN 0.361 nan 8.370 nan 0.000 0.453 702 K N -0.524 119.963 120.400 0.146 0.000 2.032 702 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 702 K C 2.247 178.962 176.600 0.192 0.000 1.048 702 K CA 1.007 57.381 56.287 0.145 0.000 0.927 702 K CB -0.393 32.183 32.500 0.127 0.000 0.712 702 K HN 0.117 nan 8.250 nan 0.000 0.441 703 F N 1.702 121.696 119.950 0.074 0.000 2.134 703 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 703 F C 1.724 177.622 175.800 0.162 0.000 1.097 703 F CA 1.243 59.302 58.000 0.098 0.000 1.264 703 F CB -0.252 38.795 39.000 0.078 0.000 1.001 703 F HN -0.051 nan 8.300 nan 0.000 0.479 704 L N -0.229 121.035 121.223 0.069 0.000 2.156 704 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 704 L C 2.622 179.548 176.870 0.094 0.000 1.095 704 L CA 0.938 55.820 54.840 0.070 0.000 0.770 704 L CB -0.517 41.635 42.059 0.154 0.000 0.914 704 L HN 0.032 nan 8.230 nan 0.000 0.439 705 R N -0.098 120.443 120.500 0.068 0.000 2.148 705 R HA -0.113 4.227 4.340 -0.000 0.000 0.223 705 R C 1.662 177.946 176.300 -0.027 0.000 1.088 705 R CA 0.875 57.000 56.100 0.041 0.000 0.985 705 R CB 0.027 30.364 30.300 0.063 0.000 0.880 705 R HN 0.446 nan 8.270 nan 0.000 0.451 706 E N -0.207 119.962 120.200 -0.051 0.000 2.474 706 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 706 E C 0.549 177.047 176.600 -0.170 0.000 1.041 706 E CA 0.399 56.755 56.400 -0.074 0.000 0.874 706 E CB 0.514 30.208 29.700 -0.010 0.000 0.914 706 E HN 0.046 nan 8.360 nan 0.000 0.498 707 K N 1.341 121.587 120.400 -0.258 0.000 2.646 707 K HA 0.072 4.392 4.320 -0.000 0.000 0.206 707 K C -0.554 175.737 176.600 -0.516 0.000 1.069 707 K CA -0.191 55.854 56.287 -0.403 0.000 1.067 707 K CB 0.621 32.785 32.500 -0.559 0.000 0.807 707 K HN -0.021 nan 8.250 nan 0.000 0.482 708 D N 1.126 121.246 120.400 -0.467 0.000 2.581 708 D HA -0.023 4.617 4.640 -0.000 0.000 0.238 708 D C 1.250 176.988 176.300 -0.938 0.000 1.145 708 D CA 2.133 55.668 54.000 -0.775 0.000 0.866 708 D CB 0.323 40.902 40.800 -0.369 0.000 1.151 708 D HN 0.546 nan 8.370 nan 0.000 0.500 709 G N 3.707 111.569 108.800 -1.563 0.000 2.217 709 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 709 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 709 G C 0.902 175.523 174.900 -0.466 0.000 0.990 709 G CA 0.404 45.051 45.100 -0.754 0.000 0.627 709 G HN 0.577 nan 8.290 nan 0.000 0.522 710 E N -0.796 119.057 120.200 -0.578 0.000 2.460 710 E HA 0.317 4.667 4.350 -0.000 0.000 0.200 710 E C 0.293 176.629 176.600 -0.441 0.000 1.011 710 E CA -0.221 55.884 56.400 -0.492 0.000 0.912 710 E CB 0.321 29.606 29.700 -0.692 0.000 0.953 710 E HN 0.532 nan 8.360 nan 0.000 0.494 711 F N 1.027 121.048 119.950 0.118 0.000 2.450 711 F HA 0.196 4.723 4.527 -0.000 0.000 0.328 711 F C 1.102 176.968 175.800 0.110 0.000 1.068 711 F CA -1.231 56.839 58.000 0.117 0.000 1.007 711 F CB 1.106 40.187 39.000 0.134 0.000 1.251 711 F HN -0.216 nan 8.300 nan 0.000 0.492 712 S N -0.008 115.863 115.700 0.285 0.000 2.632 712 S HA 0.216 4.686 4.470 -0.000 0.000 0.267 712 S C 0.733 175.416 174.600 0.138 0.000 1.276 712 S CA -0.838 57.459 58.200 0.162 0.000 0.998 712 S CB 1.365 64.633 63.200 0.114 0.000 0.953 712 S HN 0.433 nan 8.310 nan 0.000 0.547 713 V N 1.950 121.914 119.914 0.083 0.000 2.407 713 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 713 V C 2.359 178.469 176.094 0.027 0.000 1.055 713 V CA 1.744 64.070 62.300 0.043 0.000 1.049 713 V CB -1.093 30.747 31.823 0.028 0.000 0.662 713 V HN 0.824 nan 8.190 nan 0.000 0.455 714 L N -0.678 120.567 121.223 0.036 0.000 2.017 714 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 714 L C 2.759 179.638 176.870 0.015 0.000 1.073 714 L CA 1.768 56.623 54.840 0.024 0.000 0.745 714 L CB -0.438 41.638 42.059 0.029 0.000 0.894 714 L HN 0.362 nan 8.230 nan 0.000 0.432 715 Q N -0.395 119.423 119.800 0.030 0.000 2.096 715 Q HA -0.243 4.096 4.340 -0.000 0.000 0.204 715 Q C 2.267 178.227 176.000 -0.066 0.000 0.982 715 Q CA 1.498 57.292 55.803 -0.014 0.000 0.850 715 Q CB -0.160 28.588 28.738 0.018 0.000 0.901 715 Q HN 0.511 nan 8.270 nan 0.000 0.422 716 L N -0.494 120.704 121.223 -0.041 0.000 2.072 716 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 716 L C 2.314 179.146 176.870 -0.063 0.000 1.079 716 L CA 0.612 55.400 54.840 -0.087 0.000 0.752 716 L CB -0.384 41.610 42.059 -0.109 0.000 0.906 716 L HN 0.084 nan 8.230 nan 0.000 0.436 717 V N 0.285 120.180 119.914 -0.032 0.000 2.343 717 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 717 V C 2.659 178.759 176.094 0.009 0.000 1.051 717 V CA 1.983 64.279 62.300 -0.007 0.000 1.036 717 V CB -1.399 30.425 31.823 0.003 0.000 0.654 717 V HN 0.579 nan 8.190 nan 0.000 0.451 718 G N -0.507 108.291 108.800 -0.003 0.000 2.476 718 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 718 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 718 G C 1.629 176.532 174.900 0.005 0.000 1.164 718 G CA 1.374 46.475 45.100 0.002 0.000 0.768 718 G HN 0.444 nan 8.290 nan 0.000 0.560 719 M N -0.212 119.373 119.600 -0.025 0.000 2.159 719 M HA 0.071 4.551 4.480 -0.000 0.000 0.263 719 M C 2.555 178.874 176.300 0.032 0.000 1.063 719 M CA 0.999 56.285 55.300 -0.023 0.000 1.110 719 M CB -0.303 32.256 32.600 -0.067 0.000 1.374 719 M HN 0.158 nan 8.290 nan 0.000 0.411 720 L N -0.876 120.377 121.223 0.050 0.000 2.093 720 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 720 L C 2.762 179.781 176.870 0.249 0.000 1.085 720 L CA 0.807 55.737 54.840 0.152 0.000 0.755 720 L CB -0.691 41.428 42.059 0.100 0.000 0.904 720 L HN 0.293 nan 8.230 nan 0.000 0.435 721 R N 0.780 121.365 120.500 0.142 0.000 2.083 721 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 721 R C 2.139 178.496 176.300 0.095 0.000 1.137 721 R CA 1.808 57.974 56.100 0.110 0.000 0.951 721 R CB -0.770 29.570 30.300 0.067 0.000 0.851 721 R HN 0.395 nan 8.270 nan 0.000 0.434 722 G N 1.087 109.940 108.800 0.088 0.000 2.418 722 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 722 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 722 G C 1.704 176.648 174.900 0.073 0.000 1.158 722 G CA 0.875 46.027 45.100 0.087 0.000 0.771 722 G HN 0.328 nan 8.290 nan 0.000 0.545 723 I N 1.422 122.053 120.570 0.102 0.000 2.179 723 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 723 I C 3.291 179.416 176.117 0.012 0.000 1.088 723 I CA 0.995 62.359 61.300 0.107 0.000 1.357 723 I CB -0.225 37.928 38.000 0.254 0.000 1.051 723 I HN 0.231 nan 8.210 nan 0.000 0.409 724 A N 0.682 123.514 122.820 0.019 0.000 1.940 724 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 724 A C 2.499 179.954 177.584 -0.215 0.000 1.176 724 A CA 2.004 53.876 52.037 -0.275 0.000 0.631 724 A CB -0.807 18.052 19.000 -0.234 0.000 0.814 724 A HN 0.453 nan 8.150 nan 0.000 0.446 725 A N -0.714 122.063 122.820 -0.072 0.000 1.929 725 A HA 0.225 4.545 4.320 -0.000 0.000 0.216 725 A C 2.361 179.866 177.584 -0.131 0.000 1.176 725 A CA 1.643 53.668 52.037 -0.019 0.000 0.628 725 A CB -1.186 17.888 19.000 0.123 0.000 0.816 725 A HN 0.683 nan 8.150 nan 0.000 0.444 726 G N -0.929 107.791 108.800 -0.133 0.000 2.408 726 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 726 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 726 G C 1.467 176.160 174.900 -0.346 0.000 1.150 726 G CA 1.234 46.184 45.100 -0.250 0.000 0.776 726 G HN 0.312 nan 8.290 nan 0.000 0.542 727 M N 0.514 119.820 119.600 -0.490 0.000 2.156 727 M HA 0.110 4.590 4.480 -0.000 0.000 0.264 727 M C 2.278 178.124 176.300 -0.756 0.000 1.067 727 M CA 0.922 55.708 55.300 -0.856 0.000 1.131 727 M CB -0.888 30.677 32.600 -1.724 0.000 1.368 727 M HN 0.284 nan 8.290 nan 0.000 0.416 728 K N -0.487 119.610 120.400 -0.505 0.000 2.074 728 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 728 K C 2.149 178.654 176.600 -0.159 0.000 1.048 728 K CA 1.718 57.905 56.287 -0.167 0.000 0.926 728 K CB -0.393 32.077 32.500 -0.050 0.000 0.713 728 K HN 0.339 nan 8.250 nan 0.000 0.444 729 Y N 1.017 121.090 120.300 -0.378 0.000 2.242 729 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 729 Y C 1.804 177.504 175.900 -0.333 0.000 1.137 729 Y CA 1.171 59.037 58.100 -0.391 0.000 1.181 729 Y CB -0.062 37.926 38.460 -0.785 0.000 0.989 729 Y HN 0.006 nan 8.280 nan 0.000 0.527 730 L N -0.041 120.971 121.223 -0.352 0.000 2.027 730 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 730 L C 2.850 179.596 176.870 -0.207 0.000 1.074 730 L CA 1.203 55.808 54.840 -0.392 0.000 0.745 730 L CB -0.896 41.008 42.059 -0.258 0.000 0.898 730 L HN 0.368 nan 8.230 nan 0.000 0.433 731 A N 0.218 122.961 122.820 -0.127 0.000 1.892 731 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 731 A C 1.984 179.534 177.584 -0.057 0.000 1.188 731 A CA 2.218 54.248 52.037 -0.012 0.000 0.631 731 A CB -0.713 18.340 19.000 0.088 0.000 0.822 731 A HN 0.464 nan 8.150 nan 0.000 0.447 732 N N -0.567 118.056 118.700 -0.128 0.000 2.364 732 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 732 N C 1.185 176.590 175.510 -0.175 0.000 1.022 732 N CA 0.996 53.966 53.050 -0.133 0.000 0.883 732 N CB -0.258 38.145 38.487 -0.140 0.000 0.965 732 N HN 0.378 nan 8.380 nan 0.000 0.438 733 M N -0.109 119.335 119.600 -0.260 0.000 2.563 733 M HA 0.093 4.573 4.480 -0.000 0.000 0.231 733 M C 0.175 176.512 176.300 0.061 0.000 1.136 733 M CA 0.104 55.325 55.300 -0.131 0.000 1.026 733 M CB -1.003 31.481 32.600 -0.193 0.000 1.597 733 M HN 0.179 nan 8.290 nan 0.000 0.495 734 N N 0.771 119.476 118.700 0.008 0.000 2.758 734 N HA -0.235 4.505 4.740 -0.000 0.000 0.248 734 N C -1.575 173.912 175.510 -0.039 0.000 1.076 734 N CA 0.410 53.456 53.050 -0.008 0.000 0.696 734 N CB -0.685 37.772 38.487 -0.050 0.000 0.979 734 N HN 0.329 nan 8.380 nan 0.000 0.550 735 Y N -0.718 119.577 120.300 -0.010 0.000 2.393 735 Y HA 0.446 4.996 4.550 -0.000 0.000 0.341 735 Y C 0.408 176.348 175.900 0.067 0.000 0.988 735 Y CA -0.828 57.298 58.100 0.042 0.000 1.078 735 Y CB 1.607 40.108 38.460 0.068 0.000 1.203 735 Y HN -0.125 nan 8.280 nan 0.000 0.453 736 V N 2.974 123.025 119.914 0.228 0.000 2.407 736 V HA 0.099 4.219 4.120 -0.000 0.000 0.278 736 V C 0.929 177.168 176.094 0.242 0.000 1.037 736 V CA -0.574 61.865 62.300 0.231 0.000 0.900 736 V CB 1.087 33.029 31.823 0.199 0.000 0.983 736 V HN 0.922 nan 8.190 nan 0.000 0.459 737 H N 4.745 123.910 119.070 0.159 0.000 2.307 737 H HA -0.005 4.551 4.556 -0.000 0.000 0.303 737 H C 1.569 176.913 175.328 0.026 0.000 1.073 737 H CA 2.129 58.236 56.048 0.099 0.000 1.338 737 H CB 0.375 30.153 29.762 0.027 0.000 1.389 737 H HN 0.783 nan 8.280 nan 0.000 0.503 738 R N -1.077 119.546 120.500 0.205 0.000 3.746 738 R HA -0.173 4.166 4.340 -0.000 0.000 0.465 738 R C -0.257 176.128 176.300 0.143 0.000 0.725 738 R CA 1.365 57.489 56.100 0.039 0.000 1.545 738 R CB -1.438 28.621 30.300 -0.402 0.000 2.197 738 R HN 0.308 nan 8.270 nan 0.000 0.438 739 D N 0.418 121.000 120.400 0.303 0.000 2.908 739 D HA 0.166 4.806 4.640 -0.000 0.000 0.361 739 D C -1.119 175.254 176.300 0.122 0.000 1.416 739 D CA -0.398 53.713 54.000 0.185 0.000 0.796 739 D CB 0.394 41.232 40.800 0.064 0.000 1.185 739 D HN 0.033 nan 8.370 nan 0.000 0.451 740 L N 1.581 122.858 121.223 0.091 0.000 2.369 740 L HA 0.672 5.012 4.340 -0.000 0.000 0.279 740 L C -0.602 176.239 176.870 -0.050 0.000 1.108 740 L CA 0.092 54.866 54.840 -0.111 0.000 0.852 740 L CB 0.388 42.465 42.059 0.031 0.000 1.169 740 L HN 0.159 nan 8.230 nan 0.000 0.452 741 A N 3.942 126.641 122.820 -0.202 0.000 2.608 741 A HA 0.704 5.024 4.320 -0.000 0.000 0.292 741 A C 0.466 177.978 177.584 -0.119 0.000 1.066 741 A CA -0.150 51.697 52.037 -0.316 0.000 0.676 741 A CB 0.568 18.836 19.000 -1.219 0.000 1.277 741 A HN 1.006 nan 8.150 nan 0.000 0.413 742 A N 0.594 123.449 122.820 0.059 0.000 2.019 742 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 742 A C 1.880 179.461 177.584 -0.004 0.000 1.164 742 A CA 1.941 54.010 52.037 0.053 0.000 0.644 742 A CB -0.577 18.500 19.000 0.128 0.000 0.805 742 A HN 1.062 nan 8.150 nan 0.000 0.449 743 R N -0.850 119.617 120.500 -0.056 0.000 2.237 743 R HA 0.030 4.370 4.340 -0.000 0.000 0.219 743 R C 0.400 176.647 176.300 -0.088 0.000 1.080 743 R CA 1.418 57.482 56.100 -0.059 0.000 0.995 743 R CB -0.365 29.884 30.300 -0.086 0.000 0.875 743 R HN 0.271 nan 8.270 nan 0.000 0.462 744 N N 0.433 119.052 118.700 -0.136 0.000 2.251 744 N HA 0.167 4.906 4.740 -0.000 0.000 0.217 744 N C -0.891 174.534 175.510 -0.141 0.000 1.124 744 N CA 0.092 53.059 53.050 -0.138 0.000 0.843 744 N CB 0.624 39.011 38.487 -0.167 0.000 1.024 744 N HN 0.122 nan 8.380 nan 0.000 0.501 745 I N 1.445 121.955 120.570 -0.100 0.000 2.406 745 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 745 I C 0.053 176.129 176.117 -0.070 0.000 0.999 745 I CA -0.692 60.557 61.300 -0.085 0.000 1.124 745 I CB 1.550 39.517 38.000 -0.056 0.000 1.289 745 I HN -0.217 nan 8.210 nan 0.000 0.441 746 L N 6.287 127.458 121.223 -0.087 0.000 2.309 746 L HA 0.688 5.028 4.340 -0.000 0.000 0.282 746 L C -0.332 176.446 176.870 -0.153 0.000 1.036 746 L CA -0.879 53.892 54.840 -0.115 0.000 0.806 746 L CB 1.907 43.898 42.059 -0.113 0.000 1.220 746 L HN 0.256 nan 8.230 nan 0.000 0.429 747 V N 0.651 120.432 119.914 -0.221 0.000 2.864 747 V HA 0.556 4.676 4.120 -0.000 0.000 0.314 747 V C -0.418 175.455 176.094 -0.368 0.000 1.073 747 V CA -0.871 61.256 62.300 -0.289 0.000 0.956 747 V CB 1.764 33.345 31.823 -0.404 0.000 1.023 747 V HN 0.908 nan 8.190 nan 0.000 0.435 748 N N 0.903 119.413 118.700 -0.318 0.000 2.813 748 N HA 0.288 5.028 4.740 -0.000 0.000 0.320 748 N C 0.959 176.311 175.510 -0.264 0.000 1.315 748 N CA -0.204 52.669 53.050 -0.293 0.000 0.871 748 N CB 0.706 39.067 38.487 -0.210 0.000 1.241 748 N HN 0.579 nan 8.380 nan 0.000 0.602 749 S N -1.619 113.984 115.700 -0.162 0.000 2.515 749 S HA 0.010 4.479 4.470 -0.000 0.000 0.231 749 S C 0.431 175.009 174.600 -0.037 0.000 0.987 749 S CA 0.197 58.351 58.200 -0.077 0.000 0.936 749 S CB -0.610 62.577 63.200 -0.022 0.000 0.766 749 S HN 0.543 nan 8.310 nan 0.000 0.528 750 N N 1.547 120.210 118.700 -0.061 0.000 2.322 750 N HA 0.307 5.047 4.740 -0.000 0.000 0.194 750 N C 0.394 175.867 175.510 -0.061 0.000 1.126 750 N CA 0.207 53.235 53.050 -0.038 0.000 0.845 750 N CB -0.126 38.344 38.487 -0.027 0.000 0.976 750 N HN 0.425 nan 8.380 nan 0.000 0.475 751 L N -1.051 120.108 121.223 -0.107 0.000 4.291 751 L HA -0.201 4.139 4.340 -0.000 0.000 0.413 751 L C -0.574 176.225 176.870 -0.119 0.000 1.162 751 L CA 0.056 54.815 54.840 -0.136 0.000 0.961 751 L CB -2.149 39.814 42.059 -0.160 0.000 2.095 751 L HN -0.118 nan 8.230 nan 0.000 0.838 752 V N 0.130 119.971 119.914 -0.122 0.000 2.508 752 V HA 0.145 4.265 4.120 -0.000 0.000 0.281 752 V C 0.805 176.807 176.094 -0.153 0.000 1.041 752 V CA -0.061 62.163 62.300 -0.126 0.000 1.016 752 V CB 1.341 33.059 31.823 -0.174 0.000 0.984 752 V HN 0.336 nan 8.190 nan 0.000 0.478 753 C N 5.707 124.938 119.300 -0.115 0.000 2.376 753 C HA 0.670 5.130 4.460 -0.000 0.000 0.335 753 C C 0.120 175.053 174.990 -0.096 0.000 1.229 753 C CA -1.092 57.867 59.018 -0.097 0.000 1.867 753 C CB 0.815 28.525 27.740 -0.050 0.000 2.319 753 C HN 0.876 nan 8.230 nan 0.000 0.515 754 K N 1.931 122.276 120.400 -0.092 0.000 2.513 754 K HA 0.511 4.831 4.320 -0.000 0.000 0.251 754 K C -1.239 175.326 176.600 -0.058 0.000 0.939 754 K CA -0.580 55.665 56.287 -0.070 0.000 0.793 754 K CB 1.915 34.367 32.500 -0.080 0.000 1.241 754 K HN 0.409 nan 8.250 nan 0.000 0.431 755 V N 1.876 121.760 119.914 -0.050 0.000 2.655 755 V HA 0.120 4.240 4.120 -0.000 0.000 0.300 755 V C 0.459 176.503 176.094 -0.084 0.000 1.044 755 V CA 0.298 62.522 62.300 -0.127 0.000 1.095 755 V CB 1.147 32.880 31.823 -0.149 0.000 0.952 755 V HN 0.868 nan 8.190 nan 0.000 0.485 756 S N 1.873 117.432 115.700 -0.235 0.000 2.851 756 S HA 0.514 4.984 4.470 -0.000 0.000 0.313 756 S C -0.704 173.671 174.600 -0.376 0.000 1.163 756 S CA -0.301 57.791 58.200 -0.179 0.000 0.850 756 S CB 1.488 64.655 63.200 -0.056 0.000 1.245 756 S HN 0.963 nan 8.310 nan 0.000 0.558 757 D N 0.154 120.446 120.400 -0.180 0.000 3.508 757 D HA -0.158 4.482 4.640 -0.000 0.000 0.232 757 D C -0.417 175.665 176.300 -0.363 0.000 1.131 757 D CA 0.554 54.472 54.000 -0.137 0.000 1.040 757 D CB -1.261 39.499 40.800 -0.066 0.000 0.879 757 D HN 0.437 nan 8.370 nan 0.000 0.407 758 F N 0.320 120.235 119.950 -0.058 0.000 2.692 758 F HA 0.288 4.814 4.527 -0.000 0.000 0.303 758 F C 2.388 178.100 175.800 -0.147 0.000 1.114 758 F CA 0.233 58.124 58.000 -0.182 0.000 1.361 758 F CB 0.249 39.208 39.000 -0.067 0.000 1.063 758 F HN 0.384 nan 8.300 nan 0.000 0.550 759 G N 0.691 109.499 108.800 0.014 0.000 2.547 759 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.221 759 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.221 759 G C 1.455 176.366 174.900 0.020 0.000 1.140 759 G CA 0.894 46.027 45.100 0.055 0.000 0.760 759 G HN 0.407 nan 8.290 nan 0.000 0.583 760 L N 1.340 122.523 121.223 -0.067 0.000 2.700 760 L HA 0.215 4.555 4.340 -0.000 0.000 0.234 760 L C 0.748 177.549 176.870 -0.115 0.000 1.156 760 L CA -0.137 54.648 54.840 -0.092 0.000 0.946 760 L CB 0.106 42.088 42.059 -0.128 0.000 1.216 760 L HN 0.262 nan 8.230 nan 0.000 0.493 761 S N 0.733 116.398 115.700 -0.059 0.000 2.508 761 S HA 0.652 5.122 4.470 -0.000 0.000 0.284 761 S C -0.092 174.619 174.600 0.184 0.000 1.192 761 S CA -0.843 57.383 58.200 0.043 0.000 1.070 761 S CB 1.951 65.216 63.200 0.109 0.000 1.004 761 S HN 0.192 nan 8.310 nan 0.000 0.493 762 R N 1.449 122.043 120.500 0.156 0.000 2.854 762 R HA 0.559 4.899 4.340 -0.000 0.000 0.271 762 R C -1.064 175.142 176.300 -0.158 0.000 0.994 762 R CA -0.999 55.132 56.100 0.051 0.000 0.945 762 R CB 0.943 31.239 30.300 -0.006 0.000 1.194 762 R HN 0.506 nan 8.270 nan 0.000 0.476 763 V N 2.735 122.401 119.914 -0.413 0.000 2.655 763 V HA 0.058 4.178 4.120 -0.000 0.000 0.300 763 V C 1.338 177.300 176.094 -0.220 0.000 1.044 763 V CA -0.078 61.888 62.300 -0.558 0.000 1.095 763 V CB 0.437 31.976 31.823 -0.473 0.000 0.952 763 V HN 0.500 nan 8.190 nan 0.000 0.485 779 I N 2.922 123.540 120.570 0.080 0.000 2.730 779 I HA 0.292 4.462 4.170 -0.000 0.000 0.298 779 I C -2.486 173.714 176.117 0.139 0.000 1.089 779 I CA -2.148 59.222 61.300 0.116 0.000 1.041 779 I CB 2.284 40.385 38.000 0.168 0.000 1.235 779 I HN -0.031 nan 8.210 nan 0.000 0.423 780 P HA 0.261 nan 4.420 nan 0.000 0.247 780 P C 0.690 178.204 177.300 0.357 0.000 1.756 780 P CA -0.122 63.149 63.100 0.285 0.000 1.117 780 P CB 0.364 32.216 31.700 0.254 0.000 1.869 781 I N 2.671 123.380 120.570 0.232 0.000 2.151 781 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 781 I C 2.480 178.646 176.117 0.082 0.000 1.080 781 I CA 1.627 62.995 61.300 0.114 0.000 1.339 781 I CB -0.384 37.633 38.000 0.029 0.000 1.039 781 I HN 0.296 nan 8.210 nan 0.000 0.409 782 R N -0.416 120.123 120.500 0.064 0.000 2.313 782 R HA -0.113 4.227 4.340 -0.000 0.000 0.199 782 R C 1.280 177.499 176.300 -0.135 0.000 0.958 782 R CA 0.666 56.677 56.100 -0.148 0.000 1.047 782 R CB -0.545 29.571 30.300 -0.307 0.000 0.955 782 R HN 0.464 nan 8.270 nan 0.000 0.481 783 W N 1.640 123.065 121.300 0.209 0.000 3.177 783 W HA 0.208 4.868 4.660 -0.000 0.000 0.309 783 W C -0.272 176.468 176.519 0.368 0.000 1.224 783 W CA -0.308 57.211 57.345 0.289 0.000 1.718 783 W CB 0.584 30.178 29.460 0.224 0.000 1.078 783 W HN -0.099 nan 8.180 nan 0.000 0.618 784 T N 1.407 116.187 114.554 0.377 0.000 2.799 784 T HA 0.509 4.859 4.350 -0.000 0.000 0.286 784 T C 0.372 174.874 174.700 -0.330 0.000 0.973 784 T CA -0.392 61.811 62.100 0.173 0.000 1.035 784 T CB 2.054 71.021 68.868 0.164 0.000 0.932 784 T HN -0.029 nan 8.240 nan 0.000 0.469 785 A N 5.521 127.989 122.820 -0.587 0.000 2.531 785 A HA 0.304 4.624 4.320 -0.000 0.000 0.236 785 A C -0.721 176.348 177.584 -0.859 0.000 1.062 785 A CA -1.011 50.269 52.037 -1.261 0.000 0.760 785 A CB -0.047 18.651 19.000 -0.503 0.000 0.995 785 A HN 0.579 nan 8.150 nan 0.000 0.501 786 P HA -0.210 nan 4.420 nan 0.000 0.216 786 P C 1.156 178.191 177.300 -0.441 0.000 1.153 786 P CA 1.510 64.268 63.100 -0.571 0.000 0.848 786 P CB -0.038 31.367 31.700 -0.491 0.000 0.787 787 E N 0.839 120.832 120.200 -0.344 0.000 2.331 787 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 787 E C 1.543 177.993 176.600 -0.250 0.000 1.008 787 E CA 1.719 58.011 56.400 -0.181 0.000 0.843 787 E CB -0.717 28.973 29.700 -0.018 0.000 0.761 787 E HN 0.235 nan 8.360 nan 0.000 0.507 788 A N 0.605 123.189 122.820 -0.392 0.000 2.085 788 A HA 0.256 4.576 4.320 -0.000 0.000 0.208 788 A C 2.196 179.497 177.584 -0.471 0.000 1.191 788 A CA 0.031 51.708 52.037 -0.599 0.000 0.799 788 A CB -0.078 18.415 19.000 -0.844 0.000 0.877 788 A HN 0.171 nan 8.150 nan 0.000 0.473 789 I N 0.796 121.166 120.570 -0.333 0.000 2.193 789 I HA -0.210 3.959 4.170 -0.000 0.000 0.240 789 I C 2.895 178.869 176.117 -0.238 0.000 1.084 789 I CA 1.653 62.822 61.300 -0.218 0.000 1.365 789 I CB -0.163 37.714 38.000 -0.204 0.000 1.064 789 I HN 0.453 nan 8.210 nan 0.000 0.410 790 S N 0.359 115.839 115.700 -0.367 0.000 2.329 790 S HA -0.144 4.326 4.470 -0.000 0.000 0.215 790 S C 1.943 176.338 174.600 -0.342 0.000 1.031 790 S CA 1.007 58.933 58.200 -0.456 0.000 0.985 790 S CB -1.004 61.724 63.200 -0.788 0.000 0.917 790 S HN 0.460 nan 8.310 nan 0.000 0.441 791 Y N 0.852 121.071 120.300 -0.135 0.000 2.500 791 Y HA 0.442 4.992 4.550 -0.000 0.000 0.270 791 Y C 1.445 177.263 175.900 -0.135 0.000 1.134 791 Y CA -0.135 57.896 58.100 -0.115 0.000 1.293 791 Y CB 0.094 38.488 38.460 -0.109 0.000 1.063 791 Y HN 0.152 nan 8.280 nan 0.000 0.534 792 R N 1.031 121.463 120.500 -0.114 0.000 3.654 792 R HA -0.177 4.163 4.340 -0.000 0.000 0.302 792 R C -1.059 175.080 176.300 -0.267 0.000 1.166 792 R CA 0.273 56.249 56.100 -0.207 0.000 0.810 792 R CB -1.521 28.781 30.300 0.004 0.000 1.323 792 R HN 0.252 nan 8.270 nan 0.000 0.478 793 K N 1.028 121.243 120.400 -0.308 0.000 2.244 793 K HA 0.231 4.551 4.320 -0.000 0.000 0.263 793 K C -0.660 175.779 176.600 -0.267 0.000 1.103 793 K CA -0.128 56.051 56.287 -0.180 0.000 0.966 793 K CB 0.299 32.765 32.500 -0.056 0.000 1.429 793 K HN -0.027 nan 8.250 nan 0.000 0.434 794 F N 0.759 120.746 119.950 0.062 0.000 2.384 794 F HA 0.385 4.912 4.527 -0.000 0.000 0.338 794 F C 0.913 176.761 175.800 0.079 0.000 1.103 794 F CA -0.145 57.902 58.000 0.078 0.000 1.157 794 F CB 1.789 40.838 39.000 0.083 0.000 1.167 794 F HN 0.205 nan 8.300 nan 0.000 0.529 795 T N 0.654 115.381 114.554 0.287 0.000 2.893 795 T HA 0.107 4.457 4.350 -0.000 0.000 0.337 795 T C 0.564 175.394 174.700 0.216 0.000 1.587 795 T CA -0.667 61.545 62.100 0.186 0.000 1.066 795 T CB 1.598 70.537 68.868 0.117 0.000 1.414 795 T HN 0.482 nan 8.240 nan 0.000 0.488 796 S N 1.225 117.038 115.700 0.187 0.000 2.387 796 S HA -0.141 4.329 4.470 -0.000 0.000 0.230 796 S C 2.250 176.959 174.600 0.182 0.000 1.035 796 S CA 1.702 60.044 58.200 0.236 0.000 1.014 796 S CB -0.310 63.015 63.200 0.208 0.000 0.836 796 S HN 0.779 nan 8.310 nan 0.000 0.466 797 A N 0.322 123.207 122.820 0.108 0.000 2.015 797 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 797 A C 2.246 179.931 177.584 0.168 0.000 1.163 797 A CA 1.714 53.793 52.037 0.070 0.000 0.646 797 A CB -0.858 18.180 19.000 0.063 0.000 0.806 797 A HN 0.446 nan 8.150 nan 0.000 0.448 798 S N -0.160 115.664 115.700 0.207 0.000 2.353 798 S HA -0.200 4.270 4.470 -0.000 0.000 0.222 798 S C 1.708 176.543 174.600 0.390 0.000 1.035 798 S CA 1.785 60.146 58.200 0.267 0.000 1.025 798 S CB -0.446 62.917 63.200 0.272 0.000 0.902 798 S HN 0.604 nan 8.310 nan 0.000 0.440 799 D N 0.435 121.076 120.400 0.402 0.000 2.178 799 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 799 D C 1.938 178.540 176.300 0.504 0.000 0.980 799 D CA 0.693 54.992 54.000 0.499 0.000 0.842 799 D CB -0.379 40.777 40.800 0.592 0.000 0.948 799 D HN 0.263 nan 8.370 nan 0.000 0.472 800 V N 0.710 120.737 119.914 0.189 0.000 2.515 800 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 800 V C 2.118 178.342 176.094 0.217 0.000 1.058 800 V CA 0.965 63.204 62.300 -0.102 0.000 1.064 800 V CB -0.358 31.211 31.823 -0.423 0.000 0.675 800 V HN 0.389 nan 8.190 nan 0.000 0.461 801 W N 1.307 122.715 121.300 0.179 0.000 2.315 801 W HA -0.257 4.403 4.660 -0.000 0.000 0.323 801 W C 2.566 179.324 176.519 0.398 0.000 1.233 801 W CA 2.401 59.928 57.345 0.303 0.000 1.267 801 W CB -0.724 28.886 29.460 0.250 0.000 1.160 801 W HN 0.330 nan 8.180 nan 0.000 0.474 802 S N 0.608 116.726 115.700 0.696 0.000 2.387 802 S HA -0.280 4.190 4.470 -0.000 0.000 0.230 802 S C 1.571 176.460 174.600 0.482 0.000 1.035 802 S CA 1.872 60.443 58.200 0.619 0.000 1.014 802 S CB -1.118 62.417 63.200 0.557 0.000 0.836 802 S HN 0.386 nan 8.310 nan 0.000 0.466 803 F N 2.356 122.492 119.950 0.310 0.000 2.234 803 F HA 0.058 4.585 4.527 -0.000 0.000 0.299 803 F C 2.205 178.069 175.800 0.108 0.000 1.087 803 F CA 0.996 59.139 58.000 0.237 0.000 1.340 803 F CB -0.699 38.493 39.000 0.320 0.000 1.031 803 F HN 0.218 nan 8.300 nan 0.000 0.500 804 G N 1.215 110.014 108.800 -0.002 0.000 2.422 804 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 804 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 804 G C 1.592 176.504 174.900 0.020 0.000 1.146 804 G CA 1.101 45.987 45.100 -0.356 0.000 0.769 804 G HN 0.348 nan 8.290 nan 0.000 0.547 805 I N 0.920 121.684 120.570 0.323 0.000 2.252 805 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 805 I C 2.957 179.216 176.117 0.237 0.000 1.102 805 I CA 0.645 62.121 61.300 0.294 0.000 1.385 805 I CB -1.233 36.862 38.000 0.158 0.000 1.064 805 I HN 0.032 nan 8.210 nan 0.000 0.414 806 V N 0.943 120.948 119.914 0.152 0.000 2.295 806 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 806 V C 2.694 178.713 176.094 -0.126 0.000 1.049 806 V CA 1.735 64.064 62.300 0.048 0.000 1.024 806 V CB -0.603 31.194 31.823 -0.044 0.000 0.648 806 V HN 0.332 nan 8.190 nan 0.000 0.447 807 M N -1.614 117.761 119.600 -0.374 0.000 2.108 807 M HA -0.292 4.188 4.480 -0.000 0.000 0.257 807 M C 2.065 178.323 176.300 -0.070 0.000 1.071 807 M CA 2.653 57.761 55.300 -0.321 0.000 1.093 807 M CB -0.528 31.826 32.600 -0.410 0.000 1.345 807 M HN 0.574 nan 8.290 nan 0.000 0.403 808 W N 1.375 122.601 121.300 -0.124 0.000 2.407 808 W HA -0.121 4.539 4.660 -0.000 0.000 0.305 808 W C 2.106 178.587 176.519 -0.063 0.000 1.196 808 W CA 1.457 58.776 57.345 -0.043 0.000 1.311 808 W CB -0.115 29.381 29.460 0.060 0.000 1.135 808 W HN 0.172 nan 8.180 nan 0.000 0.514 809 E N -0.350 119.979 120.200 0.216 0.000 2.130 809 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 809 E C 2.042 178.586 176.600 -0.093 0.000 0.998 809 E CA 1.874 58.319 56.400 0.075 0.000 0.806 809 E CB -0.485 29.339 29.700 0.207 0.000 0.738 809 E HN 0.187 nan 8.360 nan 0.000 0.459 810 V N 0.872 120.717 119.914 -0.115 0.000 2.346 810 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 810 V C 2.002 177.889 176.094 -0.345 0.000 1.037 810 V CA 1.159 63.342 62.300 -0.194 0.000 1.029 810 V CB -0.160 31.568 31.823 -0.158 0.000 0.663 810 V HN 0.323 nan 8.190 nan 0.000 0.454 811 M N -0.865 118.550 119.600 -0.309 0.000 2.630 811 M HA 0.002 4.482 4.480 -0.000 0.000 0.254 811 M C 1.780 177.850 176.300 -0.384 0.000 1.092 811 M CA 1.125 56.224 55.300 -0.335 0.000 1.087 811 M CB -1.165 31.303 32.600 -0.219 0.000 1.453 811 M HN 0.278 nan 8.290 nan 0.000 0.509 812 T N -1.647 112.645 114.554 -0.436 0.000 3.044 812 T HA 0.127 4.477 4.350 -0.000 0.000 0.260 812 T C -0.387 174.232 174.700 -0.134 0.000 1.019 812 T CA -0.161 61.694 62.100 -0.408 0.000 0.921 812 T CB -0.053 68.271 68.868 -0.907 0.000 1.053 812 T HN 0.374 nan 8.240 nan 0.000 0.533 813 Y N -0.026 120.183 120.300 -0.151 0.000 3.790 813 Y HA -0.224 4.326 4.550 -0.000 0.000 0.226 813 Y C 1.166 177.031 175.900 -0.057 0.000 1.257 813 Y CA 0.701 58.752 58.100 -0.081 0.000 1.765 813 Y CB -1.795 36.616 38.460 -0.082 0.000 1.552 813 Y HN 0.398 nan 8.280 nan 0.000 0.650 814 G N -0.225 108.589 108.800 0.024 0.000 2.132 814 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.228 814 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.228 814 G C -0.165 174.780 174.900 0.075 0.000 1.000 814 G CA 0.013 45.156 45.100 0.072 0.000 0.693 814 G HN 0.489 nan 8.290 nan 0.000 0.515 815 E N 0.363 120.560 120.200 -0.004 0.000 2.465 815 E HA 0.304 4.654 4.350 -0.000 0.000 0.260 815 E C 1.007 177.700 176.600 0.155 0.000 0.980 815 E CA -0.379 56.045 56.400 0.040 0.000 0.927 815 E CB 0.265 29.905 29.700 -0.101 0.000 0.934 815 E HN 0.478 nan 8.360 nan 0.000 0.459 816 R N 5.523 126.129 120.500 0.176 0.000 2.473 816 R HA 0.046 4.386 4.340 -0.000 0.000 0.315 816 R C -2.081 174.225 176.300 0.010 0.000 0.972 816 R CA -1.021 55.165 56.100 0.143 0.000 1.047 816 R CB 0.085 30.469 30.300 0.140 0.000 0.932 816 R HN 0.374 nan 8.270 nan 0.000 0.411 817 P HA -0.110 nan 4.420 nan 0.000 0.260 817 P C -1.022 175.825 177.300 -0.754 0.000 1.172 817 P CA 0.638 63.332 63.100 -0.676 0.000 0.760 817 P CB 0.095 31.312 31.700 -0.805 0.000 0.773 818 Y N 0.835 120.384 120.300 -1.252 0.000 4.490 818 Y HA -0.315 4.235 4.550 -0.000 0.000 0.233 818 Y C 1.238 176.890 175.900 -0.413 0.000 1.101 818 Y CA 0.854 58.355 58.100 -0.999 0.000 2.010 818 Y CB -2.960 35.204 38.460 -0.494 0.000 1.622 818 Y HN 0.479 nan 8.280 nan 0.000 0.675 819 W N -1.356 120.010 121.300 0.109 0.000 1.689 819 W HA -0.395 4.265 4.660 -0.000 0.000 0.268 819 W C 1.415 177.978 176.519 0.075 0.000 1.002 819 W CA 1.455 58.867 57.345 0.110 0.000 0.969 819 W CB -1.413 28.107 29.460 0.100 0.000 0.877 819 W HN 0.180 nan 8.180 nan 0.000 0.561 820 E N 1.079 121.489 120.200 0.350 0.000 2.394 820 E HA 0.274 4.624 4.350 -0.000 0.000 0.191 820 E C 0.371 177.035 176.600 0.105 0.000 1.044 820 E CA -0.185 56.318 56.400 0.172 0.000 0.939 820 E CB -0.527 29.252 29.700 0.132 0.000 1.089 820 E HN 0.013 nan 8.360 nan 0.000 0.456 821 L N 1.369 122.666 121.223 0.122 0.000 2.499 821 L HA 0.011 4.351 4.340 -0.000 0.000 0.281 821 L C 0.951 177.787 176.870 -0.055 0.000 1.234 821 L CA 0.226 55.068 54.840 0.003 0.000 0.839 821 L CB 0.218 42.267 42.059 -0.018 0.000 1.104 821 L HN 0.135 nan 8.230 nan 0.000 0.500 822 S N 1.838 117.455 115.700 -0.138 0.000 2.634 822 S HA 0.235 4.705 4.470 -0.000 0.000 0.261 822 S C 1.055 175.560 174.600 -0.157 0.000 1.271 822 S CA -0.589 57.528 58.200 -0.139 0.000 0.985 822 S CB 0.464 63.540 63.200 -0.207 0.000 0.968 822 S HN 0.575 nan 8.310 nan 0.000 0.568 823 N N 1.410 120.054 118.700 -0.094 0.000 2.058 823 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 823 N C 1.731 177.186 175.510 -0.091 0.000 1.037 823 N CA 1.968 54.967 53.050 -0.085 0.000 0.848 823 N CB -1.303 37.175 38.487 -0.015 0.000 1.021 823 N HN 0.981 nan 8.380 nan 0.000 0.422 824 H N 1.113 120.139 119.070 -0.074 0.000 2.357 824 H HA -0.054 4.502 4.556 -0.000 0.000 0.296 824 H C 1.551 176.817 175.328 -0.104 0.000 1.108 824 H CA 2.004 58.003 56.048 -0.081 0.000 1.273 824 H CB -0.571 29.157 29.762 -0.056 0.000 1.367 824 H HN 0.338 nan 8.280 nan 0.000 0.498 825 E N 0.079 119.988 120.200 -0.485 0.000 2.077 825 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 825 E C 2.517 178.971 176.600 -0.243 0.000 0.989 825 E CA 1.246 57.428 56.400 -0.364 0.000 0.800 825 E CB 0.018 29.485 29.700 -0.390 0.000 0.746 825 E HN 0.343 nan 8.360 nan 0.000 0.452 826 V N 1.321 121.055 119.914 -0.301 0.000 2.252 826 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 826 V C 2.324 178.210 176.094 -0.348 0.000 1.056 826 V CA 2.069 64.088 62.300 -0.468 0.000 1.022 826 V CB -0.456 31.002 31.823 -0.608 0.000 0.641 826 V HN 0.318 nan 8.190 nan 0.000 0.445 827 M N -0.502 118.963 119.600 -0.225 0.000 2.086 827 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 827 M C 2.305 178.540 176.300 -0.109 0.000 1.067 827 M CA 2.215 57.417 55.300 -0.163 0.000 1.116 827 M CB -0.532 31.999 32.600 -0.115 0.000 1.348 827 M HN 0.247 nan 8.290 nan 0.000 0.407 828 K N 0.828 121.194 120.400 -0.055 0.000 2.009 828 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 828 K C 1.957 178.532 176.600 -0.041 0.000 1.049 828 K CA 1.837 58.108 56.287 -0.027 0.000 0.929 828 K CB -0.276 32.242 32.500 0.030 0.000 0.714 828 K HN 0.262 nan 8.250 nan 0.000 0.440 829 A N 1.187 123.962 122.820 -0.076 0.000 1.917 829 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 829 A C 2.102 179.732 177.584 0.077 0.000 1.182 829 A CA 1.638 53.654 52.037 -0.036 0.000 0.633 829 A CB -0.624 18.288 19.000 -0.145 0.000 0.819 829 A HN 0.365 nan 8.150 nan 0.000 0.448 830 I N 0.634 121.206 120.570 0.002 0.000 2.179 830 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 830 I C 1.881 178.009 176.117 0.018 0.000 1.088 830 I CA 1.381 62.696 61.300 0.025 0.000 1.357 830 I CB -1.673 36.283 38.000 -0.074 0.000 1.051 830 I HN 0.316 nan 8.210 nan 0.000 0.409 831 N N 1.108 119.791 118.700 -0.028 0.000 2.205 831 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 831 N C 1.222 176.739 175.510 0.011 0.000 1.015 831 N CA 1.183 54.218 53.050 -0.026 0.000 0.862 831 N CB -0.369 38.087 38.487 -0.050 0.000 0.986 831 N HN 0.448 nan 8.380 nan 0.000 0.429 832 D N -0.160 120.259 120.400 0.032 0.000 2.349 832 D HA 0.062 4.702 4.640 -0.000 0.000 0.224 832 D C 0.754 177.106 176.300 0.088 0.000 1.029 832 D CA 0.414 54.446 54.000 0.054 0.000 0.879 832 D CB 0.116 40.948 40.800 0.053 0.000 0.906 832 D HN 0.316 nan 8.370 nan 0.000 0.528 833 G N 1.959 110.818 108.800 0.099 0.000 2.198 833 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 833 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 833 G C 0.068 175.052 174.900 0.141 0.000 1.042 833 G CA -0.233 44.933 45.100 0.110 0.000 0.791 833 G HN 0.394 nan 8.290 nan 0.000 0.502 834 F N 1.482 121.449 119.950 0.028 0.000 2.529 834 F HA 0.613 5.140 4.527 -0.000 0.000 0.365 834 F C 0.716 176.518 175.800 0.003 0.000 1.102 834 F CA -0.352 57.667 58.000 0.033 0.000 1.271 834 F CB 0.536 39.558 39.000 0.037 0.000 1.120 834 F HN 0.097 nan 8.300 nan 0.000 0.579 835 R N 6.078 126.141 120.500 -0.729 0.000 2.740 835 R HA 0.444 4.784 4.340 -0.000 0.000 0.282 835 R C -0.962 174.638 176.300 -1.167 0.000 0.969 835 R CA -1.163 54.487 56.100 -0.751 0.000 0.918 835 R CB 1.590 31.719 30.300 -0.286 0.000 1.175 835 R HN 0.756 nan 8.270 nan 0.000 0.464 836 L N 3.952 124.538 121.223 -1.062 0.000 2.506 836 L HA 0.134 4.474 4.340 -0.000 0.000 0.281 836 L C -1.539 175.231 176.870 -0.167 0.000 1.228 836 L CA -0.978 53.355 54.840 -0.847 0.000 0.850 836 L CB 0.072 41.183 42.059 -1.580 0.000 1.110 836 L HN 0.281 nan 8.230 nan 0.000 0.496 837 P HA 0.087 nan 4.420 nan 0.000 0.280 837 P C -0.577 176.800 177.300 0.128 0.000 1.272 837 P CA -0.583 62.623 63.100 0.178 0.000 0.819 837 P CB 0.889 32.713 31.700 0.207 0.000 1.122 838 T N 0.647 114.894 114.554 -0.511 0.000 2.928 838 T HA 0.217 4.567 4.350 -0.000 0.000 0.305 838 T C -2.147 172.458 174.700 -0.159 0.000 1.035 838 T CA -0.972 60.672 62.100 -0.759 0.000 1.145 838 T CB -0.861 67.386 68.868 -1.035 0.000 0.963 838 T HN 0.211 nan 8.240 nan 0.000 0.545 839 P HA 0.173 nan 4.420 nan 0.000 0.270 839 P C -0.142 177.089 177.300 -0.115 0.000 1.223 839 P CA -0.463 62.535 63.100 -0.170 0.000 0.785 839 P CB 0.314 31.824 31.700 -0.317 0.000 0.923 840 M N 2.245 121.797 119.600 -0.080 0.000 2.248 840 M HA -0.020 4.460 4.480 -0.000 0.000 0.345 840 M C 0.008 176.281 176.300 -0.045 0.000 1.243 840 M CA 1.051 56.321 55.300 -0.050 0.000 1.090 840 M CB -0.491 32.091 32.600 -0.029 0.000 1.683 840 M HN 0.360 nan 8.290 nan 0.000 0.450 841 D N 1.384 121.761 120.400 -0.038 0.000 3.012 841 D HA -0.200 4.439 4.640 -0.000 0.000 0.222 841 D C -0.462 175.823 176.300 -0.025 0.000 1.167 841 D CA 0.651 54.637 54.000 -0.022 0.000 0.854 841 D CB -1.882 38.916 40.800 -0.003 0.000 1.107 841 D HN 0.686 nan 8.370 nan 0.000 0.421 842 C N 1.336 120.608 119.300 -0.046 0.000 2.576 842 C HA 0.404 4.864 4.460 -0.000 0.000 0.401 842 C C -1.759 173.226 174.990 -0.008 0.000 1.314 842 C CA -1.517 57.480 59.018 -0.036 0.000 1.855 842 C CB -0.130 27.581 27.740 -0.048 0.000 2.537 842 C HN 0.064 nan 8.230 nan 0.000 0.578 843 P HA 0.076 nan 4.420 nan 0.000 0.266 843 P C 0.581 177.909 177.300 0.046 0.000 1.195 843 P CA 0.356 63.467 63.100 0.018 0.000 0.768 843 P CB 0.557 32.265 31.700 0.013 0.000 0.838 844 S N 1.831 117.561 115.700 0.050 0.000 2.402 844 S HA -0.144 4.325 4.470 -0.000 0.000 0.229 844 S C 1.835 176.475 174.600 0.067 0.000 1.021 844 S CA 1.077 59.328 58.200 0.085 0.000 0.974 844 S CB -0.812 62.425 63.200 0.062 0.000 0.800 844 S HN 0.584 nan 8.310 nan 0.000 0.484 845 A N 1.797 124.635 122.820 0.030 0.000 1.968 845 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 845 A C 2.028 179.606 177.584 -0.010 0.000 1.169 845 A CA 0.808 52.847 52.037 0.003 0.000 0.638 845 A CB -0.467 18.533 19.000 -0.000 0.000 0.812 845 A HN 0.393 nan 8.150 nan 0.000 0.446 846 I N -1.496 119.078 120.570 0.008 0.000 2.163 846 I HA -0.206 3.964 4.170 -0.000 0.000 0.240 846 I C 2.322 178.433 176.117 -0.010 0.000 1.081 846 I CA 1.329 62.624 61.300 -0.009 0.000 1.353 846 I CB -1.642 36.356 38.000 -0.002 0.000 1.054 846 I HN 0.563 nan 8.210 nan 0.000 0.407 847 Y N 1.474 121.724 120.300 -0.083 0.000 2.128 847 Y HA -0.382 4.168 4.550 -0.000 0.000 0.284 847 Y C 2.958 178.783 175.900 -0.125 0.000 1.154 847 Y CA 2.098 60.144 58.100 -0.089 0.000 1.149 847 Y CB -0.034 38.408 38.460 -0.029 0.000 0.976 847 Y HN 0.175 nan 8.280 nan 0.000 0.505 848 Q N 0.284 120.007 119.800 -0.128 0.000 2.112 848 Q HA -0.246 4.094 4.340 -0.000 0.000 0.206 848 Q C 2.061 177.894 176.000 -0.278 0.000 0.987 848 Q CA 2.046 57.721 55.803 -0.214 0.000 0.858 848 Q CB -0.556 28.129 28.738 -0.088 0.000 0.905 848 Q HN 0.570 nan 8.270 nan 0.000 0.420 849 L N -0.574 120.514 121.223 -0.225 0.000 2.072 849 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 849 L C 2.195 178.837 176.870 -0.380 0.000 1.079 849 L CA 1.811 56.515 54.840 -0.226 0.000 0.752 849 L CB -0.635 41.350 42.059 -0.124 0.000 0.906 849 L HN 0.416 nan 8.230 nan 0.000 0.436 850 M N -1.483 117.818 119.600 -0.498 0.000 2.113 850 M HA -0.339 4.141 4.480 -0.000 0.000 0.255 850 M C 2.162 177.716 176.300 -1.243 0.000 1.073 850 M CA 2.291 57.031 55.300 -0.934 0.000 1.091 850 M CB -0.139 31.979 32.600 -0.803 0.000 1.309 850 M HN 0.308 nan 8.290 nan 0.000 0.407 851 M N -0.408 118.650 119.600 -0.902 0.000 2.108 851 M HA -0.250 4.230 4.480 -0.000 0.000 0.261 851 M C 2.003 178.067 176.300 -0.394 0.000 1.066 851 M CA 1.939 56.885 55.300 -0.590 0.000 1.107 851 M CB -1.461 30.851 32.600 -0.479 0.000 1.356 851 M HN 0.411 nan 8.290 nan 0.000 0.406 852 Q N -1.019 118.569 119.800 -0.353 0.000 2.170 852 Q HA -0.149 4.191 4.340 -0.000 0.000 0.203 852 Q C 2.246 178.113 176.000 -0.221 0.000 0.976 852 Q CA 1.460 57.131 55.803 -0.219 0.000 0.858 852 Q CB -0.275 28.358 28.738 -0.176 0.000 0.907 852 Q HN 0.542 nan 8.270 nan 0.000 0.433 853 C N -0.736 118.339 119.300 -0.374 0.000 2.432 853 C HA -0.089 4.371 4.460 -0.000 0.000 0.280 853 C C 1.497 176.346 174.990 -0.234 0.000 1.353 853 C CA -0.060 58.768 59.018 -0.317 0.000 1.766 853 C CB -0.821 26.674 27.740 -0.409 0.000 1.924 853 C HN 0.636 nan 8.230 nan 0.000 0.509 854 W N 0.754 121.801 121.300 -0.422 0.000 3.290 854 W HA 0.231 4.891 4.660 -0.000 0.000 0.287 854 W C 0.880 177.319 176.519 -0.133 0.000 1.288 854 W CA -0.531 56.373 57.345 -0.735 0.000 1.725 854 W CB -1.062 27.867 29.460 -0.884 0.000 1.103 854 W HN 0.464 nan 8.180 nan 0.000 0.670 855 Q N 1.117 121.010 119.800 0.156 0.000 2.304 855 Q HA -0.148 4.192 4.340 -0.000 0.000 0.301 855 Q C 1.452 177.632 176.000 0.300 0.000 1.063 855 Q CA 0.588 56.496 55.803 0.175 0.000 0.947 855 Q CB 0.936 29.726 28.738 0.086 0.000 1.201 855 Q HN 0.054 nan 8.270 nan 0.000 0.389 856 Q N 2.494 122.442 119.800 0.246 0.000 2.061 856 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 856 Q C -0.173 175.915 176.000 0.146 0.000 0.984 856 Q CA 1.514 57.443 55.803 0.210 0.000 0.846 856 Q CB 0.165 28.983 28.738 0.133 0.000 0.902 856 Q HN 0.554 nan 8.270 nan 0.000 0.421 857 E N 0.841 121.109 120.200 0.112 0.000 2.161 857 E HA -0.075 4.275 4.350 -0.000 0.000 0.263 857 E C 0.958 177.612 176.600 0.091 0.000 1.185 857 E CA -0.133 56.315 56.400 0.080 0.000 0.938 857 E CB 0.307 30.040 29.700 0.055 0.000 1.023 857 E HN 0.312 nan 8.360 nan 0.000 0.433 858 R N 3.475 124.028 120.500 0.088 0.000 2.139 858 R HA -0.219 4.121 4.340 -0.000 0.000 0.243 858 R C 1.558 177.893 176.300 0.057 0.000 1.145 858 R CA 1.579 57.733 56.100 0.091 0.000 0.976 858 R CB -0.319 30.024 30.300 0.073 0.000 0.866 858 R HN 0.394 nan 8.270 nan 0.000 0.449 859 A N 1.198 124.041 122.820 0.039 0.000 2.067 859 A HA -0.034 4.285 4.320 -0.000 0.000 0.219 859 A C 2.009 179.600 177.584 0.012 0.000 1.158 859 A CA 1.001 53.050 52.037 0.021 0.000 0.661 859 A CB -0.250 18.760 19.000 0.015 0.000 0.801 859 A HN 0.367 nan 8.150 nan 0.000 0.452 860 R N -0.812 119.700 120.500 0.020 0.000 2.300 860 R HA 0.144 4.484 4.340 -0.000 0.000 0.199 860 R C 0.171 176.467 176.300 -0.007 0.000 0.920 860 R CA -0.160 55.945 56.100 0.007 0.000 1.046 860 R CB 0.176 30.486 30.300 0.016 0.000 0.984 860 R HN 0.407 nan 8.270 nan 0.000 0.493 861 R N 1.390 121.891 120.500 0.001 0.000 2.594 861 R HA 0.131 4.471 4.340 -0.000 0.000 0.272 861 R C -2.295 173.959 176.300 -0.077 0.000 1.074 861 R CA -1.723 54.357 56.100 -0.034 0.000 1.105 861 R CB 0.009 30.308 30.300 -0.002 0.000 1.008 861 R HN -0.086 nan 8.270 nan 0.000 0.472 862 P HA 0.033 nan 4.420 nan 0.000 0.269 862 P C -0.779 176.410 177.300 -0.185 0.000 1.215 862 P CA -0.186 62.836 63.100 -0.129 0.000 0.780 862 P CB 0.561 32.179 31.700 -0.137 0.000 0.898 863 K N 0.853 121.169 120.400 -0.140 0.000 2.202 863 K HA 0.254 4.574 4.320 -0.000 0.000 0.264 863 K C 0.961 177.453 176.600 -0.181 0.000 1.010 863 K CA -0.003 56.197 56.287 -0.145 0.000 0.940 863 K CB -0.438 32.034 32.500 -0.047 0.000 0.983 863 K HN 0.310 nan 8.250 nan 0.000 0.475 864 F N 0.768 120.659 119.950 -0.099 0.000 2.192 864 F HA -0.285 4.242 4.527 -0.000 0.000 0.301 864 F C 2.044 177.763 175.800 -0.134 0.000 1.079 864 F CA 1.512 59.409 58.000 -0.172 0.000 1.303 864 F CB -0.041 38.854 39.000 -0.175 0.000 1.024 864 F HN 0.676 nan 8.300 nan 0.000 0.494 865 A N -0.106 122.766 122.820 0.086 0.000 1.930 865 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 865 A C 1.949 179.538 177.584 0.009 0.000 1.175 865 A CA 1.794 53.856 52.037 0.041 0.000 0.627 865 A CB -0.655 18.364 19.000 0.032 0.000 0.815 865 A HN 0.280 nan 8.150 nan 0.000 0.443 866 D N 0.266 120.657 120.400 -0.015 0.000 2.117 866 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 866 D C 1.877 178.158 176.300 -0.032 0.000 0.987 866 D CA 1.293 55.276 54.000 -0.028 0.000 0.829 866 D CB -0.360 40.412 40.800 -0.046 0.000 0.961 866 D HN 0.526 nan 8.370 nan 0.000 0.460 867 I N 0.861 121.399 120.570 -0.053 0.000 2.226 867 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 867 I C 2.521 178.631 176.117 -0.012 0.000 1.100 867 I CA 0.633 61.902 61.300 -0.052 0.000 1.374 867 I CB -0.150 37.765 38.000 -0.141 0.000 1.057 867 I HN -0.124 nan 8.210 nan 0.000 0.413 868 V N 0.890 120.802 119.914 -0.004 0.000 2.295 868 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 868 V C 2.565 178.667 176.094 0.014 0.000 1.049 868 V CA 2.376 64.683 62.300 0.013 0.000 1.024 868 V CB -0.886 30.949 31.823 0.019 0.000 0.648 868 V HN 0.542 nan 8.190 nan 0.000 0.447 869 S N 0.610 116.315 115.700 0.007 0.000 2.382 869 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 869 S C 2.079 176.681 174.600 0.004 0.000 1.027 869 S CA 1.495 59.698 58.200 0.005 0.000 0.991 869 S CB -0.519 62.682 63.200 0.002 0.000 0.823 869 S HN 0.545 nan 8.310 nan 0.000 0.469 870 I N 1.688 122.258 120.570 -0.000 0.000 2.546 870 I HA 0.027 4.197 4.170 -0.000 0.000 0.255 870 I C 1.789 177.912 176.117 0.010 0.000 1.163 870 I CA 1.115 62.414 61.300 -0.001 0.000 1.457 870 I CB -0.675 37.318 38.000 -0.012 0.000 1.092 870 I HN 0.291 nan 8.210 nan 0.000 0.434 871 L N 0.608 121.844 121.223 0.022 0.000 2.156 871 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 871 L C 2.200 179.085 176.870 0.024 0.000 1.095 871 L CA 1.039 55.899 54.840 0.033 0.000 0.770 871 L CB -0.667 41.429 42.059 0.062 0.000 0.914 871 L HN 0.180 nan 8.230 nan 0.000 0.439 872 D N 0.400 120.812 120.400 0.019 0.000 2.117 872 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 872 D C 2.133 178.439 176.300 0.009 0.000 0.982 872 D CA 1.143 55.151 54.000 0.013 0.000 0.828 872 D CB 0.056 40.862 40.800 0.010 0.000 0.967 872 D HN 0.233 nan 8.370 nan 0.000 0.464 873 K N 0.027 120.431 120.400 0.007 0.000 2.211 873 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 873 K C 2.121 178.724 176.600 0.005 0.000 1.050 873 K CA 0.474 56.764 56.287 0.004 0.000 0.945 873 K CB 0.107 32.608 32.500 0.002 0.000 0.732 873 K HN 0.154 nan 8.250 nan 0.000 0.451 874 L N 0.107 121.335 121.223 0.007 0.000 2.127 874 L HA -0.022 4.317 4.340 -0.000 0.000 0.203 874 L C 2.159 179.035 176.870 0.009 0.000 1.080 874 L CA 0.674 55.518 54.840 0.008 0.000 0.768 874 L CB -0.266 41.798 42.059 0.008 0.000 0.924 874 L HN 0.074 nan 8.230 nan 0.000 0.444 875 I N -0.134 120.443 120.570 0.011 0.000 2.361 875 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 875 I C 2.486 178.609 176.117 0.009 0.000 1.133 875 I CA 1.121 62.428 61.300 0.011 0.000 1.413 875 I CB -0.053 37.955 38.000 0.013 0.000 1.073 875 I HN 0.167 nan 8.210 nan 0.000 0.424 876 R N 0.428 120.932 120.500 0.007 0.000 2.254 876 R HA 0.243 4.583 4.340 -0.000 0.000 0.195 876 R C 0.448 176.751 176.300 0.005 0.000 0.957 876 R CA 0.464 56.568 56.100 0.005 0.000 1.024 876 R CB 0.293 30.596 30.300 0.004 0.000 0.952 876 R HN 0.186 nan 8.270 nan 0.000 0.484 877 A N 0.326 123.149 122.820 0.006 0.000 3.064 877 A HA 0.414 4.734 4.320 -0.000 0.000 0.339 877 A C -2.106 175.482 177.584 0.007 0.000 1.078 877 A CA -1.305 50.735 52.037 0.006 0.000 0.869 877 A CB 0.582 19.585 19.000 0.004 0.000 1.067 877 A HN -0.041 nan 8.150 nan 0.000 0.480 878 P HA -0.205 nan 4.420 nan 0.000 0.219 878 P C 0.653 177.959 177.300 0.009 0.000 1.144 878 P CA 1.508 64.614 63.100 0.010 0.000 0.806 878 P CB 0.317 32.024 31.700 0.012 0.000 0.771 879 D N -1.051 119.354 120.400 0.008 0.000 2.178 879 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 879 D C 1.890 178.194 176.300 0.007 0.000 0.980 879 D CA 1.423 55.427 54.000 0.007 0.000 0.842 879 D CB -0.470 40.334 40.800 0.006 0.000 0.948 879 D HN 0.157 nan 8.370 nan 0.000 0.472 880 S N -0.616 115.088 115.700 0.007 0.000 2.528 880 S HA -0.100 4.370 4.470 -0.000 0.000 0.244 880 S C 1.531 176.136 174.600 0.008 0.000 0.982 880 S CA 0.537 58.741 58.200 0.006 0.000 0.953 880 S CB -0.339 62.864 63.200 0.005 0.000 0.754 880 S HN 0.302 nan 8.310 nan 0.000 0.529 881 L N -0.647 120.582 121.223 0.009 0.000 2.728 881 L HA 0.377 4.717 4.340 -0.000 0.000 0.238 881 L C 2.240 179.116 176.870 0.010 0.000 1.143 881 L CA -0.140 54.706 54.840 0.010 0.000 0.937 881 L CB 0.106 42.172 42.059 0.010 0.000 1.225 881 L HN 0.100 nan 8.230 nan 0.000 0.507 882 K N 0.438 120.844 120.400 0.010 0.000 2.168 882 K HA 0.088 4.408 4.320 -0.000 0.000 0.201 882 K C 1.251 177.856 176.600 0.008 0.000 1.049 882 K CA 0.888 57.181 56.287 0.009 0.000 0.974 882 K CB 0.027 32.532 32.500 0.008 0.000 0.792 882 K HN 0.310 nan 8.250 nan 0.000 0.463 883 T N 0.000 114.559 114.554 0.009 0.000 3.816 883 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 883 T CA 0.000 62.106 62.100 0.010 0.000 1.349 883 T CB 0.000 68.874 68.868 0.011 0.000 0.612 883 T HN 0.000 nan 8.240 nan 0.000 0.658