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 2qrv_1_H DATA FIRST_RESID 626 DATA SEQUENCE KRKPIRVLSL FDGIATGLLV LKDLGIQVDR YIASEVCEDS ITVGMVRHQG DATA SEQUENCE KIMYVGDVRS VTQKHIQEWG PFDLVIGGSP CNDLSIVNPA RKGLYEGTGR DATA SEQUENCE LFFEFYRLLH DARPKEGDDR PFFWLFENVV AMGVSDKRDI SRFLESNPVM DATA SEQUENCE IDAKEVSAAH RARYFWGNLP GMNRPLASTV NDKLELQECL EHGRIAKFSK DATA SEQUENCE VRXXXXXXXX XXXXXXXXFP VFMNEKEDIL WCTEMERVFG FPVHYTDVSN DATA SEQUENCE MSRLARQRLL GRSWSVPVIR HLFAPLKEYF ACV 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 626 K HA 0.000 nan 4.320 nan 0.000 0.191 626 K C 0.000 176.595 176.600 -0.009 0.000 0.988 626 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 626 K CB 0.000 32.506 32.500 0.010 0.000 1.064 627 R N 0.415 120.913 120.500 -0.004 0.000 2.573 627 R HA 0.812 5.154 4.340 0.003 0.000 0.272 627 R C 0.460 176.779 176.300 0.032 0.000 1.009 627 R CA -0.351 55.741 56.100 -0.013 0.000 1.059 627 R CB 1.304 31.594 30.300 -0.016 0.000 1.112 627 R HN 0.916 nan 8.270 nan 0.000 0.517 628 K N 1.371 121.799 120.400 0.046 0.000 2.280 628 K HA 0.530 4.852 4.320 0.003 0.000 0.234 628 K C -2.731 174.004 176.600 0.225 0.000 1.028 628 K CA -1.991 54.363 56.287 0.112 0.000 0.882 628 K CB 0.168 32.728 32.500 0.101 0.000 1.194 628 K HN 0.381 nan 8.250 nan 0.000 0.458 629 P HA 0.266 nan 4.420 nan 0.000 0.272 629 P C -0.378 177.137 177.300 0.358 0.000 1.223 629 P CA -0.402 62.848 63.100 0.250 0.000 0.784 629 P CB 0.482 32.279 31.700 0.162 0.000 0.923 630 I N 2.798 123.524 120.570 0.261 0.000 2.474 630 I HA 0.185 4.356 4.170 0.003 0.000 0.287 630 I C 0.148 176.322 176.117 0.094 0.000 1.048 630 I CA -0.507 60.831 61.300 0.062 0.000 1.383 630 I CB 0.380 38.027 38.000 -0.589 0.000 1.412 630 I HN 0.212 nan 8.210 nan 0.000 0.531 631 R N 6.725 127.323 120.500 0.164 0.000 2.288 631 R HA 0.532 4.874 4.340 0.003 0.000 0.326 631 R C -1.220 175.195 176.300 0.191 0.000 0.959 631 R CA -0.696 55.536 56.100 0.220 0.000 0.834 631 R CB 1.490 31.971 30.300 0.301 0.000 1.157 631 R HN 0.363 nan 8.270 nan 0.000 0.470 632 V N 3.567 123.520 119.914 0.065 0.000 2.881 632 V HA 0.454 4.576 4.120 0.003 0.000 0.316 632 V C -0.634 175.213 176.094 -0.412 0.000 1.070 632 V CA -1.077 61.141 62.300 -0.137 0.000 0.976 632 V CB 2.041 33.769 31.823 -0.159 0.000 1.038 632 V HN 0.496 nan 8.190 nan 0.000 0.446 633 L N 2.723 123.612 121.223 -0.558 0.000 2.377 633 L HA 0.636 4.978 4.340 0.003 0.000 0.270 633 L C -0.272 176.340 176.870 -0.431 0.000 0.991 633 L CA 0.214 54.630 54.840 -0.708 0.000 0.851 633 L CB 1.533 42.968 42.059 -1.041 0.000 1.218 633 L HN 0.660 nan 8.230 nan 0.000 0.420 634 S N 5.897 121.283 115.700 -0.523 0.000 2.429 634 S HA 0.735 5.207 4.470 0.003 0.000 0.302 634 S C -0.673 173.809 174.600 -0.197 0.000 1.115 634 S CA -0.572 57.435 58.200 -0.322 0.000 1.095 634 S CB 0.252 63.153 63.200 -0.500 0.000 0.987 634 S HN 0.598 nan 8.310 nan 0.000 0.474 635 L N 5.366 126.586 121.223 -0.004 0.000 2.313 635 L HA 0.583 4.925 4.340 0.003 0.000 0.283 635 L C -0.532 176.365 176.870 0.045 0.000 1.013 635 L CA -0.887 53.878 54.840 -0.125 0.000 0.816 635 L CB 0.510 42.584 42.059 0.024 0.000 1.236 635 L HN 0.876 nan 8.230 nan 0.000 0.419 636 F N 0.537 120.516 119.950 0.048 0.000 3.056 636 F HA -0.244 4.285 4.527 0.003 0.000 0.301 636 F C 1.345 177.113 175.800 -0.054 0.000 0.907 636 F CA 0.671 58.690 58.000 0.032 0.000 1.113 636 F CB -1.680 37.383 39.000 0.104 0.000 1.123 636 F HN 0.661 nan 8.300 nan 0.000 0.661 637 D N 0.515 120.906 120.400 -0.016 0.000 2.239 637 D HA 0.060 4.702 4.640 0.003 0.000 0.202 637 D C 1.991 178.228 176.300 -0.105 0.000 0.993 637 D CA 2.270 56.218 54.000 -0.087 0.000 0.874 637 D CB -0.087 40.642 40.800 -0.118 0.000 0.922 637 D HN 0.782 nan 8.370 nan 0.000 0.464 638 G N 0.718 109.488 108.800 -0.050 0.000 2.596 638 G HA2 -0.358 3.604 3.960 0.003 0.000 0.304 638 G HA3 -0.358 3.604 3.960 0.003 0.000 0.304 638 G C 0.749 175.638 174.900 -0.017 0.000 1.189 638 G CA 0.677 45.744 45.100 -0.055 0.000 0.986 638 G HN 0.801 nan 8.290 nan 0.000 0.548 639 I N -1.398 119.139 120.570 -0.056 0.000 3.626 639 I HA 0.651 4.823 4.170 0.003 0.000 0.345 639 I C 1.211 177.405 176.117 0.128 0.000 1.502 639 I CA 0.523 61.837 61.300 0.025 0.000 1.135 639 I CB 0.037 37.979 38.000 -0.098 0.000 1.456 639 I HN 2.172 nan 8.210 nan 0.000 0.460 640 A N 0.898 123.784 122.820 0.111 0.000 2.745 640 A HA -0.221 4.101 4.320 0.003 0.000 0.296 640 A C 1.378 179.048 177.584 0.144 0.000 1.500 640 A CA 1.362 53.479 52.037 0.134 0.000 0.766 640 A CB -2.472 16.631 19.000 0.171 0.000 1.030 640 A HN 0.696 nan 8.150 nan 0.000 0.489 641 T N -0.687 113.901 114.554 0.057 0.000 2.788 641 T HA -0.013 4.339 4.350 0.003 0.000 0.268 641 T C 2.221 176.978 174.700 0.095 0.000 1.044 641 T CA 2.094 64.265 62.100 0.119 0.000 1.139 641 T CB -0.396 68.513 68.868 0.068 0.000 0.867 641 T HN 1.257 nan 8.240 nan 0.000 0.454 642 G N 1.977 110.834 108.800 0.095 0.000 2.545 642 G HA2 -0.210 3.752 3.960 0.003 0.000 0.217 642 G HA3 -0.210 3.752 3.960 0.003 0.000 0.217 642 G C 1.485 176.555 174.900 0.284 0.000 1.218 642 G CA 1.041 46.355 45.100 0.358 0.000 0.787 642 G HN 0.414 nan 8.290 nan 0.000 0.571 643 L N 0.626 121.798 121.223 -0.085 0.000 2.012 643 L HA 0.022 4.364 4.340 0.003 0.000 0.210 643 L C 2.617 179.393 176.870 -0.156 0.000 1.073 643 L CA 1.518 56.066 54.840 -0.487 0.000 0.748 643 L CB -0.699 40.486 42.059 -1.457 0.000 0.891 643 L HN 0.284 nan 8.230 nan 0.000 0.431 644 L N -1.425 119.818 121.223 0.032 0.000 1.990 644 L HA -0.273 4.069 4.340 0.003 0.000 0.213 644 L C 2.420 179.375 176.870 0.141 0.000 1.072 644 L CA 2.088 57.085 54.840 0.261 0.000 0.755 644 L CB -0.318 41.958 42.059 0.361 0.000 0.889 644 L HN 0.183 nan 8.230 nan 0.000 0.432 645 V N 0.223 120.196 119.914 0.097 0.000 2.287 645 V HA -0.350 3.772 4.120 0.003 0.000 0.248 645 V C 2.530 178.700 176.094 0.127 0.000 1.053 645 V CA 1.979 64.315 62.300 0.061 0.000 1.027 645 V CB -0.495 31.305 31.823 -0.037 0.000 0.646 645 V HN 0.412 nan 8.190 nan 0.000 0.447 646 L N -0.462 120.880 121.223 0.197 0.000 2.013 646 L HA -0.278 4.064 4.340 0.003 0.000 0.212 646 L C 2.692 179.623 176.870 0.101 0.000 1.073 646 L CA 1.998 56.946 54.840 0.179 0.000 0.753 646 L CB -0.559 41.591 42.059 0.151 0.000 0.890 646 L HN 0.318 nan 8.230 nan 0.000 0.432 647 K N -0.427 120.020 120.400 0.078 0.000 2.026 647 K HA -0.200 4.122 4.320 0.003 0.000 0.208 647 K C 1.727 178.373 176.600 0.077 0.000 1.048 647 K CA 1.783 58.114 56.287 0.073 0.000 0.929 647 K CB -0.314 32.239 32.500 0.088 0.000 0.713 647 K HN 0.248 nan 8.250 nan 0.000 0.439 648 D N 1.149 121.598 120.400 0.081 0.000 2.133 648 D HA -0.167 4.475 4.640 0.003 0.000 0.192 648 D C 1.623 177.957 176.300 0.056 0.000 1.001 648 D CA 1.142 55.180 54.000 0.064 0.000 0.844 648 D CB -0.137 40.693 40.800 0.049 0.000 0.944 648 D HN 0.082 nan 8.370 nan 0.000 0.447 649 L N -0.818 120.444 121.223 0.065 0.000 2.622 649 L HA 0.120 4.462 4.340 0.003 0.000 0.233 649 L C 1.326 178.235 176.870 0.064 0.000 1.156 649 L CA 0.412 55.290 54.840 0.063 0.000 0.866 649 L CB -0.363 41.743 42.059 0.079 0.000 0.980 649 L HN 0.189 nan 8.230 nan 0.000 0.448 650 G N 1.142 109.981 108.800 0.065 0.000 2.225 650 G HA2 -0.279 3.683 3.960 0.003 0.000 0.264 650 G HA3 -0.279 3.683 3.960 0.003 0.000 0.264 650 G C -0.008 174.936 174.900 0.073 0.000 1.060 650 G CA -0.147 44.991 45.100 0.063 0.000 0.833 650 G HN 0.318 nan 8.290 nan 0.000 0.498 651 I N 0.458 121.073 120.570 0.076 0.000 2.354 651 I HA 0.231 4.403 4.170 0.003 0.000 0.292 651 I C 0.844 177.008 176.117 0.078 0.000 0.989 651 I CA -0.755 60.596 61.300 0.086 0.000 1.188 651 I CB 1.358 39.398 38.000 0.067 0.000 1.342 651 I HN 0.131 nan 8.210 nan 0.000 0.457 652 Q N 4.647 124.506 119.800 0.098 0.000 2.300 652 Q HA 0.181 4.523 4.340 0.003 0.000 0.280 652 Q C -0.774 175.279 176.000 0.088 0.000 1.033 652 Q CA 0.037 55.895 55.803 0.091 0.000 0.903 652 Q CB 1.591 30.391 28.738 0.103 0.000 1.195 652 Q HN 0.410 nan 8.270 nan 0.000 0.386 653 V N 3.822 123.780 119.914 0.074 0.000 2.313 653 V HA -0.025 4.097 4.120 0.003 0.000 0.278 653 V C 1.051 177.201 176.094 0.094 0.000 1.017 653 V CA -0.208 62.139 62.300 0.077 0.000 0.823 653 V CB 1.154 33.017 31.823 0.066 0.000 1.010 653 V HN 0.878 nan 8.190 nan 0.000 0.443 654 D N 4.983 125.451 120.400 0.114 0.000 2.097 654 D HA -0.087 4.555 4.640 0.003 0.000 0.195 654 D C 0.835 177.202 176.300 0.111 0.000 0.989 654 D CA 1.075 55.143 54.000 0.114 0.000 0.827 654 D CB 0.570 41.450 40.800 0.134 0.000 0.966 654 D HN 0.662 nan 8.370 nan 0.000 0.456 655 R N -1.701 118.880 120.500 0.136 0.000 2.629 655 R HA 0.274 4.616 4.340 0.003 0.000 0.266 655 R C -2.143 174.266 176.300 0.182 0.000 1.051 655 R CA -0.918 55.267 56.100 0.142 0.000 0.895 655 R CB 0.488 30.868 30.300 0.133 0.000 1.246 655 R HN -0.002 nan 8.270 nan 0.000 0.459 656 Y N 3.716 124.019 120.300 0.006 0.000 2.402 656 Y HA 0.487 5.039 4.550 0.003 0.000 0.325 656 Y C -1.199 174.665 175.900 -0.059 0.000 1.009 656 Y CA -0.797 57.280 58.100 -0.037 0.000 1.278 656 Y CB 1.182 39.606 38.460 -0.059 0.000 1.105 656 Y HN 0.554 nan 8.280 nan 0.000 0.476 657 I N 5.970 126.425 120.570 -0.191 0.000 2.312 657 I HA 0.617 4.789 4.170 0.003 0.000 0.290 657 I C -0.140 175.777 176.117 -0.334 0.000 1.008 657 I CA -0.629 60.560 61.300 -0.185 0.000 1.226 657 I CB 1.165 39.085 38.000 -0.134 0.000 1.371 657 I HN 0.689 nan 8.210 nan 0.000 0.468 658 A N 4.471 127.123 122.820 -0.281 0.000 2.337 658 A HA 0.641 4.963 4.320 0.003 0.000 0.329 658 A C -0.317 177.066 177.584 -0.335 0.000 1.146 658 A CA -0.506 51.308 52.037 -0.370 0.000 0.800 658 A CB 1.583 20.339 19.000 -0.406 0.000 1.220 658 A HN 0.577 nan 8.150 nan 0.000 0.472 659 S N 1.761 117.289 115.700 -0.286 0.000 2.461 659 S HA 0.534 5.006 4.470 0.003 0.000 0.322 659 S C -0.769 173.692 174.600 -0.232 0.000 1.063 659 S CA -0.347 57.709 58.200 -0.239 0.000 1.120 659 S CB 0.062 63.100 63.200 -0.269 0.000 0.968 659 S HN 0.680 nan 8.310 nan 0.000 0.467 660 E N 2.793 122.895 120.200 -0.165 0.000 2.366 660 E HA 0.310 4.662 4.350 0.003 0.000 0.278 660 E C -0.392 176.220 176.600 0.021 0.000 0.923 660 E CA -0.479 55.880 56.400 -0.067 0.000 0.761 660 E CB 2.056 31.710 29.700 -0.076 0.000 1.231 660 E HN 0.425 nan 8.360 nan 0.000 0.443 661 V N 1.431 121.377 119.914 0.053 0.000 3.635 661 V HA 0.135 4.257 4.120 0.003 0.000 0.266 661 V C 0.394 176.534 176.094 0.077 0.000 1.316 661 V CA 0.221 62.562 62.300 0.068 0.000 1.060 661 V CB 0.689 32.551 31.823 0.065 0.000 0.820 661 V HN 0.702 nan 8.190 nan 0.000 0.447 662 C N 2.010 121.359 119.300 0.080 0.000 2.555 662 C HA 0.265 4.727 4.460 0.003 0.000 0.385 662 C C 1.997 177.033 174.990 0.077 0.000 1.296 662 C CA -0.409 58.650 59.018 0.069 0.000 1.757 662 C CB -0.174 27.600 27.740 0.057 0.000 2.445 662 C HN 0.616 nan 8.230 nan 0.000 0.571 663 E N 2.536 122.771 120.200 0.058 0.000 2.065 663 E HA -0.181 4.171 4.350 0.003 0.000 0.201 663 E C 1.642 178.264 176.600 0.036 0.000 1.016 663 E CA 1.883 58.310 56.400 0.046 0.000 0.818 663 E CB -0.125 29.589 29.700 0.024 0.000 0.749 663 E HN 0.763 nan 8.360 nan 0.000 0.453 664 D N 0.184 120.599 120.400 0.025 0.000 2.092 664 D HA -0.113 4.529 4.640 0.003 0.000 0.193 664 D C 2.095 178.408 176.300 0.022 0.000 0.994 664 D CA 1.886 55.892 54.000 0.010 0.000 0.828 664 D CB -0.303 40.496 40.800 -0.001 0.000 0.963 664 D HN 0.149 nan 8.370 nan 0.000 0.450 665 S N 0.673 116.398 115.700 0.040 0.000 2.383 665 S HA -0.095 4.377 4.470 0.003 0.000 0.227 665 S C 2.344 177.030 174.600 0.143 0.000 1.026 665 S CA 0.405 58.641 58.200 0.060 0.000 0.981 665 S CB -0.384 62.844 63.200 0.046 0.000 0.818 665 S HN 0.254 nan 8.310 nan 0.000 0.472 666 I N 2.074 122.758 120.570 0.190 0.000 2.118 666 I HA -0.251 3.921 4.170 0.003 0.000 0.241 666 I C 2.738 178.872 176.117 0.027 0.000 1.070 666 I CA 1.664 63.159 61.300 0.324 0.000 1.327 666 I CB -1.030 37.101 38.000 0.218 0.000 1.034 666 I HN 0.312 nan 8.210 nan 0.000 0.405 667 T N 0.529 115.071 114.554 -0.020 0.000 2.635 667 T HA -0.184 4.168 4.350 0.003 0.000 0.267 667 T C 1.979 176.642 174.700 -0.061 0.000 1.040 667 T CA 1.719 63.775 62.100 -0.075 0.000 1.156 667 T CB -0.526 68.311 68.868 -0.052 0.000 0.863 667 T HN 0.110 nan 8.240 nan 0.000 0.430 668 V N 1.536 121.441 119.914 -0.015 0.000 2.250 668 V HA -0.226 3.896 4.120 0.003 0.000 0.250 668 V C 2.870 178.956 176.094 -0.012 0.000 1.060 668 V CA 2.200 64.488 62.300 -0.021 0.000 1.030 668 V CB -1.523 30.318 31.823 0.030 0.000 0.643 668 V HN 0.644 nan 8.190 nan 0.000 0.445 669 G N -0.762 108.116 108.800 0.131 0.000 2.446 669 G HA2 -0.348 3.614 3.960 0.003 0.000 0.217 669 G HA3 -0.348 3.614 3.960 0.003 0.000 0.217 669 G C 1.581 176.563 174.900 0.137 0.000 1.168 669 G CA 1.285 46.552 45.100 0.279 0.000 0.771 669 G HN 0.354 nan 8.290 nan 0.000 0.551 670 M N 0.906 120.469 119.600 -0.063 0.000 2.073 670 M HA -0.120 4.362 4.480 0.003 0.000 0.258 670 M C 2.566 178.801 176.300 -0.108 0.000 1.070 670 M CA 1.816 57.010 55.300 -0.176 0.000 1.103 670 M CB -0.812 31.603 32.600 -0.309 0.000 1.321 670 M HN 0.145 nan 8.290 nan 0.000 0.405 671 V N 0.695 120.532 119.914 -0.129 0.000 2.283 671 V HA -0.202 3.920 4.120 0.003 0.000 0.243 671 V C 2.522 178.491 176.094 -0.208 0.000 1.039 671 V CA 1.524 63.736 62.300 -0.147 0.000 1.016 671 V CB -0.992 30.745 31.823 -0.143 0.000 0.650 671 V HN 0.372 nan 8.190 nan 0.000 0.449 672 R N -0.092 120.209 120.500 -0.331 0.000 2.152 672 R HA -0.080 4.262 4.340 0.003 0.000 0.232 672 R C 1.713 177.673 176.300 -0.566 0.000 1.117 672 R CA 1.150 56.907 56.100 -0.572 0.000 0.981 672 R CB -0.731 28.966 30.300 -1.005 0.000 0.870 672 R HN 0.651 nan 8.270 nan 0.000 0.451 673 H N 0.767 119.772 119.070 -0.108 0.000 2.592 673 H HA 0.177 4.735 4.556 0.003 0.000 0.279 673 H C -0.016 175.278 175.328 -0.057 0.000 1.089 673 H CA -0.139 55.865 56.048 -0.073 0.000 1.150 673 H CB 0.361 30.084 29.762 -0.065 0.000 1.575 673 H HN 0.193 nan 8.280 nan 0.000 0.547 674 Q N 0.200 119.996 119.800 -0.007 0.000 2.435 674 Q HA -0.262 4.080 4.340 0.003 0.000 0.312 674 Q C 1.122 177.122 176.000 0.000 0.000 1.333 674 Q CA 0.611 56.403 55.803 -0.018 0.000 0.883 674 Q CB -2.139 26.588 28.738 -0.018 0.000 1.170 674 Q HN 0.778 nan 8.270 nan 0.000 0.443 675 G N 0.128 108.929 108.800 0.003 0.000 2.363 675 G HA2 -0.474 3.488 3.960 0.003 0.000 0.238 675 G HA3 -0.474 3.488 3.960 0.003 0.000 0.238 675 G C 0.731 175.659 174.900 0.046 0.000 1.062 675 G CA 0.914 46.016 45.100 0.002 0.000 0.629 675 G HN 0.404 nan 8.290 nan 0.000 0.514 676 K N 1.261 121.694 120.400 0.055 0.000 2.184 676 K HA -0.100 4.222 4.320 0.003 0.000 0.210 676 K C 1.218 177.873 176.600 0.093 0.000 1.048 676 K CA 1.770 58.092 56.287 0.058 0.000 0.931 676 K CB -0.546 31.977 32.500 0.038 0.000 0.718 676 K HN 0.657 nan 8.250 nan 0.000 0.465 677 I N 1.869 122.526 120.570 0.144 0.000 2.452 677 I HA 0.000 4.172 4.170 0.003 0.000 0.287 677 I C 0.464 176.772 176.117 0.318 0.000 1.079 677 I CA -0.126 61.340 61.300 0.276 0.000 1.387 677 I CB 0.647 38.913 38.000 0.444 0.000 1.404 677 I HN 0.188 nan 8.210 nan 0.000 0.522 678 M N 7.386 127.108 119.600 0.203 0.000 2.193 678 M HA 0.203 4.685 4.480 0.003 0.000 0.342 678 M C -1.236 175.153 176.300 0.149 0.000 1.413 678 M CA -0.371 54.996 55.300 0.111 0.000 1.191 678 M CB 0.130 32.704 32.600 -0.043 0.000 1.633 678 M HN 0.364 nan 8.290 nan 0.000 0.458 679 Y N 4.832 125.120 120.300 -0.019 0.000 2.556 679 Y HA 0.248 4.800 4.550 0.003 0.000 0.352 679 Y C 0.325 176.215 175.900 -0.017 0.000 1.006 679 Y CA -0.325 57.772 58.100 -0.006 0.000 1.277 679 Y CB -0.097 38.369 38.460 0.010 0.000 1.136 679 Y HN 0.408 nan 8.280 nan 0.000 0.523 680 V N 2.681 122.613 119.914 0.031 0.000 3.751 680 V HA 0.518 4.640 4.120 0.003 0.000 0.274 680 V C 1.011 177.137 176.094 0.054 0.000 0.960 680 V CA 0.113 62.453 62.300 0.065 0.000 0.960 680 V CB 0.333 32.232 31.823 0.127 0.000 1.244 680 V HN 0.792 nan 8.190 nan 0.000 0.417 681 G N -0.798 108.025 108.800 0.038 0.000 3.271 681 G HA2 0.246 4.208 3.960 0.003 0.000 0.174 681 G HA3 0.246 4.208 3.960 0.003 0.000 0.174 681 G C -0.546 174.343 174.900 -0.019 0.000 1.385 681 G CA -0.027 45.088 45.100 0.025 0.000 0.979 681 G HN 0.671 nan 8.290 nan 0.000 0.610 682 D N 0.155 120.549 120.400 -0.011 0.000 2.458 682 D HA 0.075 4.717 4.640 0.003 0.000 0.243 682 D C 2.055 178.315 176.300 -0.067 0.000 1.146 682 D CA 0.205 54.191 54.000 -0.023 0.000 0.877 682 D CB 1.473 42.279 40.800 0.010 0.000 1.176 682 D HN 0.217 nan 8.370 nan 0.000 0.461 683 V N 3.609 123.449 119.914 -0.123 0.000 2.250 683 V HA -0.270 3.852 4.120 0.003 0.000 0.253 683 V C 1.843 177.885 176.094 -0.087 0.000 1.065 683 V CA 1.975 64.172 62.300 -0.171 0.000 1.039 683 V CB -1.185 30.460 31.823 -0.297 0.000 0.647 683 V HN 0.731 nan 8.190 nan 0.000 0.446 684 R N 2.107 122.590 120.500 -0.028 0.000 4.054 684 R HA 0.169 4.511 4.340 0.003 0.000 0.227 684 R C 0.822 177.108 176.300 -0.024 0.000 1.902 684 R CA 0.934 57.028 56.100 -0.010 0.000 1.590 684 R CB -0.699 29.620 30.300 0.030 0.000 1.245 684 R HN 0.808 nan 8.270 nan 0.000 0.647 685 S N -2.135 113.527 115.700 -0.063 0.000 2.820 685 S HA 0.149 4.621 4.470 0.003 0.000 0.265 685 S C 0.069 174.539 174.600 -0.217 0.000 1.043 685 S CA -0.488 57.664 58.200 -0.080 0.000 1.245 685 S CB 0.538 63.703 63.200 -0.057 0.000 1.187 685 S HN 0.044 nan 8.310 nan 0.000 0.673 686 V N 3.383 123.172 119.914 -0.208 0.000 2.439 686 V HA 0.730 4.852 4.120 0.003 0.000 0.282 686 V C 0.476 176.504 176.094 -0.109 0.000 1.039 686 V CA 0.129 62.239 62.300 -0.317 0.000 0.913 686 V CB 1.116 32.831 31.823 -0.180 0.000 0.983 686 V HN 0.646 nan 8.190 nan 0.000 0.460 687 T N 0.970 115.608 114.554 0.140 0.000 2.916 687 T HA 0.408 4.760 4.350 0.003 0.000 0.292 687 T C 0.722 175.394 174.700 -0.047 0.000 1.064 687 T CA -0.270 61.888 62.100 0.096 0.000 1.011 687 T CB 1.895 70.832 68.868 0.115 0.000 1.152 687 T HN 0.497 nan 8.240 nan 0.000 0.510 688 Q N 1.524 121.262 119.800 -0.102 0.000 2.133 688 Q HA -0.152 4.190 4.340 0.003 0.000 0.208 688 Q C 2.299 178.180 176.000 -0.198 0.000 0.991 688 Q CA 3.437 59.152 55.803 -0.146 0.000 0.867 688 Q CB -1.236 27.418 28.738 -0.139 0.000 0.911 688 Q HN 0.942 nan 8.270 nan 0.000 0.417 689 K N 0.175 120.429 120.400 -0.242 0.000 2.032 689 K HA -0.234 4.088 4.320 0.003 0.000 0.209 689 K C 1.908 178.223 176.600 -0.475 0.000 1.048 689 K CA 1.930 58.014 56.287 -0.338 0.000 0.927 689 K CB -1.534 30.725 32.500 -0.401 0.000 0.712 689 K HN 0.811 nan 8.250 nan 0.000 0.441 690 H N -0.472 118.278 119.070 -0.534 0.000 2.353 690 H HA 0.052 4.610 4.556 0.003 0.000 0.300 690 H C 2.137 176.900 175.328 -0.943 0.000 1.090 690 H CA 1.210 56.589 56.048 -1.115 0.000 1.327 690 H CB -0.086 28.877 29.762 -1.331 0.000 1.383 690 H HN 0.325 nan 8.280 nan 0.000 0.508 691 I N 1.153 121.510 120.570 -0.354 0.000 2.039 691 I HA -0.322 3.850 4.170 0.003 0.000 0.233 691 I C 2.639 178.660 176.117 -0.159 0.000 1.040 691 I CA 1.703 62.940 61.300 -0.104 0.000 1.308 691 I CB -0.715 37.264 38.000 -0.036 0.000 1.035 691 I HN 0.410 nan 8.210 nan 0.000 0.392 692 Q N 0.715 120.410 119.800 -0.176 0.000 2.364 692 Q HA -0.237 4.105 4.340 0.003 0.000 0.207 692 Q C 1.862 177.798 176.000 -0.107 0.000 0.970 692 Q CA 1.808 57.510 55.803 -0.169 0.000 0.888 692 Q CB -0.842 27.809 28.738 -0.145 0.000 0.951 692 Q HN 0.732 nan 8.270 nan 0.000 0.469 693 E N 0.259 120.411 120.200 -0.080 0.000 2.112 693 E HA -0.096 4.256 4.350 0.003 0.000 0.190 693 E C 0.978 177.762 176.600 0.308 0.000 0.979 693 E CA 0.289 56.720 56.400 0.052 0.000 0.814 693 E CB -0.182 29.505 29.700 -0.022 0.000 0.762 693 E HN 0.559 nan 8.360 nan 0.000 0.460 694 W N 1.786 123.060 121.300 -0.044 0.000 3.316 694 W HA 0.097 4.759 4.660 0.003 0.000 0.258 694 W C 0.761 177.154 176.519 -0.211 0.000 1.330 694 W CA 0.008 57.353 57.345 0.000 0.000 1.595 694 W CB -0.120 29.488 29.460 0.247 0.000 1.088 694 W HN 0.228 nan 8.180 nan 0.000 0.734 695 G N 1.686 110.473 108.800 -0.021 0.000 2.819 695 G HA2 -0.247 3.715 3.960 0.003 0.000 0.682 695 G HA3 -0.247 3.715 3.960 0.003 0.000 0.682 695 G C -2.524 172.101 174.900 -0.459 0.000 1.481 695 G CA -1.292 43.717 45.100 -0.152 0.000 0.904 695 G HN -0.092 nan 8.290 nan 0.000 0.563 696 P HA 0.508 nan 4.420 nan 0.000 0.275 696 P C -0.480 176.677 177.300 -0.237 0.000 1.228 696 P CA -0.039 62.888 63.100 -0.288 0.000 0.786 696 P CB 0.473 32.124 31.700 -0.082 0.000 0.927 697 F N 0.846 120.917 119.950 0.203 0.000 2.458 697 F HA 0.262 4.791 4.527 0.003 0.000 0.330 697 F C 1.401 177.388 175.800 0.311 0.000 1.082 697 F CA -0.499 57.640 58.000 0.231 0.000 0.995 697 F CB 1.401 40.535 39.000 0.223 0.000 1.170 697 F HN 0.190 nan 8.300 nan 0.000 0.478 698 D N 1.026 121.691 120.400 0.442 0.000 2.324 698 D HA 0.114 4.756 4.640 0.003 0.000 0.212 698 D C -0.328 176.048 176.300 0.127 0.000 0.984 698 D CA 0.796 55.030 54.000 0.389 0.000 0.885 698 D CB 0.615 41.751 40.800 0.560 0.000 0.996 698 D HN 0.142 nan 8.370 nan 0.000 0.505 699 L N 0.686 121.910 121.223 0.001 0.000 2.408 699 L HA 0.477 4.819 4.340 0.003 0.000 0.268 699 L C -1.531 175.251 176.870 -0.147 0.000 0.986 699 L CA -0.833 53.913 54.840 -0.156 0.000 0.820 699 L CB 2.354 44.260 42.059 -0.256 0.000 1.303 699 L HN -0.319 nan 8.230 nan 0.000 0.411 700 V N 6.278 126.131 119.914 -0.102 0.000 2.443 700 V HA 0.552 4.674 4.120 0.003 0.000 0.293 700 V C -0.122 176.159 176.094 0.313 0.000 1.021 700 V CA -0.450 61.896 62.300 0.076 0.000 0.848 700 V CB 1.386 33.307 31.823 0.164 0.000 0.998 700 V HN 0.772 nan 8.190 nan 0.000 0.424 701 I N 1.771 122.537 120.570 0.327 0.000 2.740 701 I HA 1.108 5.280 4.170 0.003 0.000 0.303 701 I C 0.034 176.511 176.117 0.600 0.000 1.044 701 I CA -0.574 61.033 61.300 0.510 0.000 1.064 701 I CB 2.575 40.888 38.000 0.521 0.000 1.249 701 I HN 0.716 nan 8.210 nan 0.000 0.433 702 G N 1.878 111.060 108.800 0.636 0.000 2.556 702 G HA2 0.557 4.519 3.960 0.003 0.000 0.294 702 G HA3 0.557 4.519 3.960 0.003 0.000 0.294 702 G C -1.238 173.902 174.900 0.400 0.000 1.516 702 G CA -0.340 45.113 45.100 0.588 0.000 0.824 702 G HN 1.042 nan 8.290 nan 0.000 0.535 703 G N 0.554 109.586 108.800 0.387 0.000 3.191 703 G HA2 0.620 4.582 3.960 0.003 0.000 0.309 703 G HA3 0.620 4.582 3.960 0.003 0.000 0.309 703 G C 0.259 175.023 174.900 -0.228 0.000 1.596 703 G CA 0.491 45.554 45.100 -0.061 0.000 0.955 703 G HN 1.471 nan 8.290 nan 0.000 0.508 704 S N 2.423 117.850 115.700 -0.456 0.000 2.573 704 S HA 0.343 4.815 4.470 0.003 0.000 0.277 704 S C -2.252 172.109 174.600 -0.399 0.000 1.346 704 S CA -0.832 56.803 58.200 -0.942 0.000 1.034 704 S CB 0.976 63.898 63.200 -0.463 0.000 0.879 704 S HN 0.251 nan 8.310 nan 0.000 0.528 705 P HA 0.016 nan 4.420 nan 0.000 0.261 705 P C 0.947 178.205 177.300 -0.069 0.000 1.165 705 P CA -0.235 62.807 63.100 -0.097 0.000 0.759 705 P CB 0.006 31.692 31.700 -0.025 0.000 0.772 706 C N 2.174 121.447 119.300 -0.046 0.000 2.512 706 C HA 0.003 4.465 4.460 0.003 0.000 0.276 706 C C 2.141 177.126 174.990 -0.007 0.000 1.368 706 C CA 0.115 59.112 59.018 -0.034 0.000 1.755 706 C CB -1.491 26.229 27.740 -0.033 0.000 2.008 706 C HN 0.457 nan 8.230 nan 0.000 0.511 707 N N 2.532 121.235 118.700 0.005 0.000 2.155 707 N HA -0.243 4.498 4.740 0.003 0.000 0.183 707 N C 0.553 176.076 175.510 0.021 0.000 0.905 707 N CA 2.765 55.825 53.050 0.018 0.000 0.890 707 N CB -0.872 37.630 38.487 0.026 0.000 1.046 707 N HN 0.652 nan 8.380 nan 0.000 0.818 708 D N -0.114 120.301 120.400 0.025 0.000 2.346 708 D HA 0.117 4.759 4.640 0.003 0.000 0.248 708 D C 1.128 177.444 176.300 0.026 0.000 1.173 708 D CA 0.115 54.134 54.000 0.032 0.000 0.878 708 D CB 0.016 40.842 40.800 0.043 0.000 0.919 708 D HN 0.370 nan 8.370 nan 0.000 0.513 709 L N -1.403 119.829 121.223 0.015 0.000 2.803 709 L HA 0.154 4.496 4.340 0.003 0.000 0.246 709 L C 0.977 177.859 176.870 0.020 0.000 1.100 709 L CA -0.093 54.753 54.840 0.011 0.000 0.919 709 L CB 0.367 42.420 42.059 -0.010 0.000 1.285 709 L HN -0.154 nan 8.230 nan 0.000 0.522 710 S N 1.208 116.918 115.700 0.017 0.000 2.481 710 S HA 0.088 4.560 4.470 0.003 0.000 0.282 710 S C 1.567 176.179 174.600 0.021 0.000 1.243 710 S CA -0.525 57.685 58.200 0.017 0.000 1.078 710 S CB 0.300 63.508 63.200 0.014 0.000 0.916 710 S HN 0.111 nan 8.310 nan 0.000 0.495 711 I N 6.218 126.801 120.570 0.021 0.000 2.530 711 I HA -0.117 4.055 4.170 0.003 0.000 0.257 711 I C 2.155 178.282 176.117 0.016 0.000 1.179 711 I CA 0.982 62.295 61.300 0.021 0.000 1.440 711 I CB -1.532 36.479 38.000 0.020 0.000 1.087 711 I HN 0.510 nan 8.210 nan 0.000 0.440 712 V N 1.154 121.076 119.914 0.013 0.000 2.307 712 V HA -0.163 3.959 4.120 0.003 0.000 0.245 712 V C 1.654 177.758 176.094 0.017 0.000 1.045 712 V CA 1.488 63.795 62.300 0.012 0.000 1.024 712 V CB -1.691 30.139 31.823 0.011 0.000 0.651 712 V HN 0.688 nan 8.190 nan 0.000 0.449 713 N N 1.328 120.040 118.700 0.020 0.000 2.406 713 N HA 0.122 4.864 4.740 0.003 0.000 0.269 713 N C -1.391 174.133 175.510 0.024 0.000 1.210 713 N CA -0.729 52.335 53.050 0.023 0.000 0.966 713 N CB -0.346 38.156 38.487 0.025 0.000 1.293 713 N HN 0.340 nan 8.380 nan 0.000 0.491 714 P HA -0.133 nan 4.420 nan 0.000 0.215 714 P C 1.493 178.809 177.300 0.026 0.000 1.153 714 P CA 1.772 64.885 63.100 0.023 0.000 0.853 714 P CB 0.282 31.994 31.700 0.020 0.000 0.788 715 A N -0.078 122.758 122.820 0.027 0.000 2.239 715 A HA -0.099 4.223 4.320 0.003 0.000 0.209 715 A C 0.956 178.561 177.584 0.034 0.000 1.171 715 A CA -0.134 51.921 52.037 0.029 0.000 0.768 715 A CB -1.273 17.744 19.000 0.028 0.000 0.790 715 A HN 0.251 nan 8.150 nan 0.000 0.478 716 R N 0.019 120.540 120.500 0.035 0.000 2.566 716 R HA 0.028 4.370 4.340 0.003 0.000 0.273 716 R C -0.391 175.938 176.300 0.049 0.000 0.981 716 R CA 0.578 56.702 56.100 0.040 0.000 1.091 716 R CB 0.136 30.458 30.300 0.038 0.000 0.924 716 R HN 0.157 nan 8.270 nan 0.000 0.411 717 K N 2.422 122.856 120.400 0.056 0.000 2.493 717 K HA 0.121 4.443 4.320 0.003 0.000 0.207 717 K C 0.489 177.147 176.600 0.095 0.000 1.033 717 K CA 0.359 56.688 56.287 0.070 0.000 1.161 717 K CB 0.748 33.289 32.500 0.068 0.000 0.873 717 K HN 0.965 nan 8.250 nan 0.000 0.491 718 G N 1.328 110.180 108.800 0.087 0.000 2.801 718 G HA2 -0.314 3.648 3.960 0.003 0.000 0.244 718 G HA3 -0.314 3.648 3.960 0.003 0.000 0.244 718 G C 0.351 175.301 174.900 0.083 0.000 1.385 718 G CA -0.336 44.828 45.100 0.107 0.000 0.894 718 G HN 0.245 nan 8.290 nan 0.000 0.562 719 L N -0.726 120.515 121.223 0.030 0.000 2.353 719 L HA 0.144 4.486 4.340 0.003 0.000 0.220 719 L C 2.219 178.927 176.870 -0.270 0.000 1.133 719 L CA 2.185 56.903 54.840 -0.202 0.000 0.798 719 L CB -0.460 41.323 42.059 -0.460 0.000 0.922 719 L HN 0.597 nan 8.230 nan 0.000 0.445 720 Y N -2.200 118.202 120.300 0.170 0.000 2.458 720 Y HA 0.295 4.847 4.550 0.003 0.000 0.254 720 Y C 1.344 177.279 175.900 0.059 0.000 1.120 720 Y CA -0.541 57.624 58.100 0.108 0.000 1.282 720 Y CB 0.197 38.676 38.460 0.033 0.000 1.109 720 Y HN 0.042 nan 8.280 nan 0.000 0.526 721 E N -0.797 119.506 120.200 0.171 0.000 2.450 721 E HA 0.477 4.829 4.350 0.003 0.000 0.248 721 E C 1.004 177.661 176.600 0.095 0.000 0.930 721 E CA 0.089 56.558 56.400 0.117 0.000 0.854 721 E CB 0.627 30.390 29.700 0.106 0.000 1.355 721 E HN 0.187 nan 8.360 nan 0.000 0.402 722 G N 0.377 109.224 108.800 0.078 0.000 2.660 722 G HA2 -0.405 3.557 3.960 0.003 0.000 0.338 722 G HA3 -0.405 3.557 3.960 0.003 0.000 0.338 722 G C 1.018 175.967 174.900 0.082 0.000 1.336 722 G CA 2.097 47.240 45.100 0.072 0.000 0.990 722 G HN 0.632 nan 8.290 nan 0.000 0.537 723 T N -1.291 113.309 114.554 0.077 0.000 3.067 723 T HA 0.293 4.645 4.350 0.003 0.000 0.261 723 T C 2.469 177.224 174.700 0.091 0.000 1.110 723 T CA 1.407 63.560 62.100 0.087 0.000 1.113 723 T CB -0.422 68.488 68.868 0.070 0.000 0.917 723 T HN 1.674 nan 8.240 nan 0.000 0.499 724 G N 2.177 111.024 108.800 0.079 0.000 2.513 724 G HA2 -0.315 3.647 3.960 0.003 0.000 0.219 724 G HA3 -0.315 3.647 3.960 0.003 0.000 0.219 724 G C 1.789 176.777 174.900 0.147 0.000 1.160 724 G CA 0.863 46.006 45.100 0.071 0.000 0.767 724 G HN 0.566 nan 8.290 nan 0.000 0.571 725 R N 0.011 120.624 120.500 0.188 0.000 2.113 725 R HA -0.095 4.247 4.340 0.003 0.000 0.244 725 R C 2.602 179.123 176.300 0.368 0.000 1.142 725 R CA 1.401 57.681 56.100 0.300 0.000 0.953 725 R CB -0.745 29.650 30.300 0.159 0.000 0.860 725 R HN 0.362 nan 8.270 nan 0.000 0.438 726 L N 0.107 121.487 121.223 0.261 0.000 2.230 726 L HA -0.292 4.050 4.340 0.003 0.000 0.217 726 L C 2.346 179.413 176.870 0.328 0.000 1.090 726 L CA 1.341 56.369 54.840 0.314 0.000 0.771 726 L CB -0.670 41.556 42.059 0.279 0.000 0.892 726 L HN 0.214 nan 8.230 nan 0.000 0.438 727 F N 1.141 121.122 119.950 0.051 0.000 2.043 727 F HA -0.282 4.246 4.527 0.003 0.000 0.297 727 F C 2.145 177.890 175.800 -0.092 0.000 1.121 727 F CA 1.550 59.466 58.000 -0.140 0.000 1.199 727 F CB -0.829 37.900 39.000 -0.453 0.000 0.968 727 F HN -0.094 nan 8.300 nan 0.000 0.478 728 F N 0.871 120.540 119.950 -0.469 0.000 2.236 728 F HA -0.189 4.340 4.527 0.003 0.000 0.302 728 F C 2.362 178.075 175.800 -0.144 0.000 1.073 728 F CA 1.568 59.332 58.000 -0.393 0.000 1.336 728 F CB -1.180 37.746 39.000 -0.124 0.000 1.040 728 F HN 0.059 nan 8.300 nan 0.000 0.507 729 E N -0.026 120.263 120.200 0.148 0.000 2.058 729 E HA -0.223 4.129 4.350 0.003 0.000 0.194 729 E C 2.003 178.648 176.600 0.074 0.000 0.997 729 E CA 1.329 57.812 56.400 0.137 0.000 0.801 729 E CB -0.609 29.242 29.700 0.253 0.000 0.746 729 E HN 0.390 nan 8.360 nan 0.000 0.450 730 F N 0.002 119.962 119.950 0.017 0.000 2.134 730 F HA -0.247 4.282 4.527 0.003 0.000 0.299 730 F C 2.161 177.856 175.800 -0.176 0.000 1.097 730 F CA 1.585 59.579 58.000 -0.010 0.000 1.264 730 F CB -0.622 38.372 39.000 -0.009 0.000 1.001 730 F HN 0.179 nan 8.300 nan 0.000 0.479 731 Y N 1.582 121.540 120.300 -0.570 0.000 2.070 731 Y HA -0.235 4.317 4.550 0.003 0.000 0.280 731 Y C 2.772 178.467 175.900 -0.341 0.000 1.148 731 Y CA 2.369 60.126 58.100 -0.572 0.000 1.125 731 Y CB -1.232 36.877 38.460 -0.585 0.000 0.975 731 Y HN 0.144 nan 8.280 nan 0.000 0.492 732 R N 0.134 120.260 120.500 -0.623 0.000 2.122 732 R HA -0.202 4.140 4.340 0.003 0.000 0.236 732 R C 2.112 178.184 176.300 -0.379 0.000 1.129 732 R CA 2.458 58.227 56.100 -0.551 0.000 0.925 732 R CB -0.621 29.539 30.300 -0.233 0.000 0.850 732 R HN 0.445 nan 8.270 nan 0.000 0.431 733 L N 1.067 122.116 121.223 -0.289 0.000 2.201 733 L HA -0.142 4.200 4.340 0.003 0.000 0.212 733 L C 2.467 179.190 176.870 -0.245 0.000 1.105 733 L CA 1.156 55.866 54.840 -0.218 0.000 0.775 733 L CB -1.155 40.815 42.059 -0.150 0.000 0.913 733 L HN 0.424 nan 8.230 nan 0.000 0.440 734 L N -0.768 120.202 121.223 -0.422 0.000 2.046 734 L HA -0.277 4.065 4.340 0.003 0.000 0.208 734 L C 2.738 179.473 176.870 -0.225 0.000 1.077 734 L CA 1.242 55.856 54.840 -0.376 0.000 0.747 734 L CB -0.265 41.373 42.059 -0.702 0.000 0.896 734 L HN 0.317 nan 8.230 nan 0.000 0.432 735 H N 0.053 118.882 119.070 -0.401 0.000 2.353 735 H HA -0.195 4.363 4.556 0.003 0.000 0.300 735 H C 1.653 176.817 175.328 -0.274 0.000 1.090 735 H CA 2.111 57.948 56.048 -0.351 0.000 1.327 735 H CB -0.118 29.367 29.762 -0.462 0.000 1.383 735 H HN 0.335 nan 8.280 nan 0.000 0.508 736 D N -0.529 119.669 120.400 -0.337 0.000 2.350 736 D HA -0.010 4.632 4.640 0.003 0.000 0.216 736 D C 1.683 177.852 176.300 -0.219 0.000 0.968 736 D CA 1.050 54.862 54.000 -0.313 0.000 0.894 736 D CB -0.101 40.582 40.800 -0.195 0.000 0.909 736 D HN 0.585 nan 8.370 nan 0.000 0.520 737 A N 0.581 123.309 122.820 -0.152 0.000 2.013 737 A HA 0.047 4.369 4.320 0.003 0.000 0.204 737 A C 0.989 178.358 177.584 -0.359 0.000 1.262 737 A CA -0.269 51.755 52.037 -0.022 0.000 0.800 737 A CB -0.038 19.166 19.000 0.341 0.000 0.909 737 A HN 0.193 nan 8.150 nan 0.000 0.472 738 R N 0.898 121.003 120.500 -0.659 0.000 2.583 738 R HA 0.223 4.565 4.340 0.003 0.000 0.274 738 R C -2.677 173.171 176.300 -0.752 0.000 0.998 738 R CA -0.989 54.344 56.100 -1.278 0.000 1.081 738 R CB -0.878 28.997 30.300 -0.709 0.000 0.940 738 R HN 0.011 nan 8.270 nan 0.000 0.413 739 P HA -0.047 nan 4.420 nan 0.000 0.262 739 P C -0.725 176.421 177.300 -0.256 0.000 1.182 739 P CA 0.290 63.184 63.100 -0.343 0.000 0.761 739 P CB 0.471 32.033 31.700 -0.230 0.000 0.795 740 K N 1.973 122.255 120.400 -0.197 0.000 2.202 740 K HA 0.080 4.402 4.320 0.003 0.000 0.264 740 K C 0.472 177.009 176.600 -0.104 0.000 1.010 740 K CA -0.519 55.676 56.287 -0.153 0.000 0.940 740 K CB 0.411 32.826 32.500 -0.142 0.000 0.983 740 K HN 0.469 nan 8.250 nan 0.000 0.475 741 E N 0.633 120.785 120.200 -0.079 0.000 2.820 741 E HA -0.184 4.168 4.350 0.003 0.000 0.251 741 E C 0.579 177.151 176.600 -0.047 0.000 0.944 741 E CA 1.085 57.454 56.400 -0.052 0.000 0.955 741 E CB -0.101 29.576 29.700 -0.038 0.000 0.904 741 E HN 0.772 nan 8.360 nan 0.000 0.513 742 G N 4.335 113.112 108.800 -0.038 0.000 2.612 742 G HA2 -0.259 3.703 3.960 0.003 0.000 0.200 742 G HA3 -0.259 3.703 3.960 0.003 0.000 0.200 742 G C -0.023 174.857 174.900 -0.032 0.000 1.053 742 G CA -0.056 45.025 45.100 -0.032 0.000 0.707 742 G HN 0.672 nan 8.290 nan 0.000 0.497 743 D N 1.671 122.044 120.400 -0.044 0.000 2.325 743 D HA 0.471 5.113 4.640 0.003 0.000 0.251 743 D C 0.871 177.153 176.300 -0.031 0.000 1.196 743 D CA -0.118 53.857 54.000 -0.041 0.000 0.866 743 D CB 0.529 41.293 40.800 -0.059 0.000 1.101 743 D HN 0.193 nan 8.370 nan 0.000 0.476 744 D N 2.908 123.299 120.400 -0.015 0.000 2.340 744 D HA -0.050 4.592 4.640 0.003 0.000 0.220 744 D C 0.698 177.002 176.300 0.007 0.000 1.039 744 D CA 0.014 54.014 54.000 -0.001 0.000 0.866 744 D CB 0.118 40.920 40.800 0.004 0.000 0.913 744 D HN 0.433 nan 8.370 nan 0.000 0.523 745 R N 2.128 122.632 120.500 0.006 0.000 2.538 745 R HA -0.021 4.321 4.340 0.003 0.000 0.273 745 R C -2.392 173.934 176.300 0.044 0.000 0.967 745 R CA -0.693 55.423 56.100 0.027 0.000 1.101 745 R CB 0.279 30.600 30.300 0.035 0.000 0.908 745 R HN -0.209 nan 8.270 nan 0.000 0.411 746 P HA -0.001 nan 4.420 nan 0.000 0.267 746 P C -1.367 175.936 177.300 0.004 0.000 1.205 746 P CA 0.416 63.491 63.100 -0.042 0.000 0.765 746 P CB 0.271 31.985 31.700 0.023 0.000 0.828 747 F N 4.872 124.596 119.950 -0.376 0.000 2.617 747 F HA 0.527 5.056 4.527 0.003 0.000 0.325 747 F C -1.708 173.922 175.800 -0.283 0.000 1.179 747 F CA -0.849 57.044 58.000 -0.179 0.000 0.965 747 F CB 0.816 39.806 39.000 -0.017 0.000 1.232 747 F HN 0.091 nan 8.300 nan 0.000 0.461 748 F N 6.185 125.974 119.950 -0.268 0.000 2.495 748 F HA 0.595 5.124 4.527 0.003 0.000 0.327 748 F C -0.729 174.884 175.800 -0.310 0.000 1.103 748 F CA -1.041 56.836 58.000 -0.205 0.000 0.949 748 F CB 1.390 40.276 39.000 -0.190 0.000 1.142 748 F HN 0.520 nan 8.300 nan 0.000 0.457 749 W N 4.038 125.328 121.300 -0.017 0.000 3.107 749 W HA 0.819 5.480 4.660 0.003 0.000 0.331 749 W C -2.728 173.960 176.519 0.283 0.000 1.204 749 W CA -1.540 55.853 57.345 0.080 0.000 1.184 749 W CB 1.432 30.983 29.460 0.152 0.000 1.421 749 W HN 0.575 nan 8.180 nan 0.000 0.544 750 L N 3.305 124.716 121.223 0.314 0.000 2.505 750 L HA 0.789 5.131 4.340 0.003 0.000 0.259 750 L C -2.307 174.825 176.870 0.438 0.000 0.952 750 L CA -0.743 54.185 54.840 0.147 0.000 0.840 750 L CB 2.260 44.439 42.059 0.200 0.000 1.358 750 L HN 0.395 nan 8.230 nan 0.000 0.409 751 F N 4.476 124.480 119.950 0.091 0.000 2.573 751 F HA 0.647 5.176 4.527 0.003 0.000 0.316 751 F C -0.855 174.842 175.800 -0.170 0.000 1.148 751 F CA -0.244 57.711 58.000 -0.075 0.000 0.940 751 F CB 1.415 40.408 39.000 -0.011 0.000 1.214 751 F HN 0.668 nan 8.300 nan 0.000 0.448 752 E N 4.463 123.965 120.200 -1.162 0.000 2.299 752 E HA 0.552 4.904 4.350 0.003 0.000 0.260 752 E C -1.721 174.273 176.600 -1.010 0.000 0.944 752 E CA -0.565 55.098 56.400 -1.228 0.000 0.815 752 E CB 2.296 31.001 29.700 -1.657 0.000 1.252 752 E HN 0.835 nan 8.360 nan 0.000 0.418 753 N N -0.307 118.019 118.700 -0.622 0.000 4.046 753 N HA 0.134 4.876 4.740 0.003 0.000 0.217 753 N C -1.463 173.944 175.510 -0.172 0.000 1.317 753 N CA -0.115 52.739 53.050 -0.327 0.000 0.871 753 N CB 1.101 39.482 38.487 -0.176 0.000 1.461 753 N HN 0.295 nan 8.380 nan 0.000 0.489 754 V N 0.643 120.500 119.914 -0.096 0.000 2.720 754 V HA 0.091 4.213 4.120 0.003 0.000 0.307 754 V C 1.319 177.396 176.094 -0.029 0.000 1.071 754 V CA -0.149 62.111 62.300 -0.067 0.000 1.199 754 V CB 0.711 32.514 31.823 -0.034 0.000 0.900 754 V HN 0.561 nan 8.190 nan 0.000 0.494 755 V N 3.934 123.733 119.914 -0.191 0.000 2.427 755 V HA -0.029 4.093 4.120 0.003 0.000 0.248 755 V C 2.187 178.225 176.094 -0.094 0.000 1.051 755 V CA 1.978 64.017 62.300 -0.434 0.000 1.048 755 V CB -0.458 30.977 31.823 -0.648 0.000 0.666 755 V HN 1.207 nan 8.190 nan 0.000 0.456 756 A N 1.968 124.749 122.820 -0.065 0.000 3.052 756 A HA 0.441 4.763 4.320 0.003 0.000 0.266 756 A C 0.333 177.937 177.584 0.033 0.000 1.855 756 A CA 0.120 52.150 52.037 -0.012 0.000 1.473 756 A CB -0.932 18.052 19.000 -0.027 0.000 1.038 756 A HN 0.642 nan 8.150 nan 0.000 0.619 757 M N -0.787 118.862 119.600 0.083 0.000 2.658 757 M HA 0.764 5.246 4.480 0.003 0.000 0.295 757 M C 0.254 176.604 176.300 0.083 0.000 1.248 757 M CA -0.639 54.709 55.300 0.081 0.000 0.843 757 M CB 1.369 34.028 32.600 0.098 0.000 1.749 757 M HN 0.239 nan 8.290 nan 0.000 0.464 758 G N 0.880 109.719 108.800 0.064 0.000 2.340 758 G HA2 0.357 4.319 3.960 0.003 0.000 0.245 758 G HA3 0.357 4.319 3.960 0.003 0.000 0.245 758 G C 0.944 175.885 174.900 0.069 0.000 1.294 758 G CA -0.251 44.887 45.100 0.063 0.000 0.896 758 G HN 0.982 nan 8.290 nan 0.000 0.522 759 V N 1.162 121.116 119.914 0.067 0.000 2.546 759 V HA -0.230 3.892 4.120 0.003 0.000 0.254 759 V C 2.657 178.788 176.094 0.061 0.000 1.076 759 V CA 2.420 64.759 62.300 0.064 0.000 1.087 759 V CB -1.052 30.805 31.823 0.057 0.000 0.674 759 V HN 0.786 nan 8.190 nan 0.000 0.470 760 S N 1.083 116.824 115.700 0.068 0.000 2.355 760 S HA -0.218 4.254 4.470 0.003 0.000 0.222 760 S C 1.518 176.172 174.600 0.090 0.000 1.031 760 S CA 1.487 59.737 58.200 0.083 0.000 0.993 760 S CB -0.813 62.444 63.200 0.096 0.000 0.859 760 S HN 0.618 nan 8.310 nan 0.000 0.453 761 D N 2.596 123.039 120.400 0.071 0.000 2.097 761 D HA 0.055 4.697 4.640 0.003 0.000 0.195 761 D C 2.459 178.719 176.300 -0.067 0.000 0.989 761 D CA 1.952 55.948 54.000 -0.006 0.000 0.827 761 D CB -0.562 40.222 40.800 -0.027 0.000 0.966 761 D HN 0.618 nan 8.370 nan 0.000 0.456 762 K N 1.490 121.896 120.400 0.010 0.000 2.044 762 K HA -0.199 4.123 4.320 0.003 0.000 0.210 762 K C 2.034 178.661 176.600 0.045 0.000 1.049 762 K CA 1.786 58.105 56.287 0.054 0.000 0.927 762 K CB -0.922 31.591 32.500 0.021 0.000 0.713 762 K HN 0.137 nan 8.250 nan 0.000 0.443 763 R N 0.808 121.332 120.500 0.041 0.000 2.096 763 R HA -0.178 4.163 4.340 0.003 0.000 0.229 763 R C 1.831 178.155 176.300 0.040 0.000 1.134 763 R CA 2.313 58.446 56.100 0.055 0.000 0.917 763 R CB -0.811 29.529 30.300 0.067 0.000 0.832 763 R HN 0.589 nan 8.270 nan 0.000 0.430 764 D N 0.951 121.387 120.400 0.060 0.000 2.154 764 D HA -0.246 4.396 4.640 0.003 0.000 0.190 764 D C 2.114 178.419 176.300 0.009 0.000 1.003 764 D CA 1.894 55.970 54.000 0.127 0.000 0.849 764 D CB -0.587 40.308 40.800 0.159 0.000 0.942 764 D HN 0.394 nan 8.370 nan 0.000 0.446 765 I N 0.999 121.362 120.570 -0.345 0.000 2.127 765 I HA -0.286 3.886 4.170 0.003 0.000 0.241 765 I C 2.587 178.404 176.117 -0.499 0.000 1.075 765 I CA 1.134 61.992 61.300 -0.738 0.000 1.334 765 I CB -0.319 36.872 38.000 -1.349 0.000 1.040 765 I HN -0.080 nan 8.210 nan 0.000 0.405 766 S N 0.235 115.731 115.700 -0.341 0.000 2.374 766 S HA -0.280 4.192 4.470 0.003 0.000 0.227 766 S C 2.513 177.105 174.600 -0.013 0.000 1.037 766 S CA 2.020 60.164 58.200 -0.093 0.000 1.024 766 S CB -0.614 62.697 63.200 0.186 0.000 0.861 766 S HN 0.574 nan 8.310 nan 0.000 0.456 767 R N 0.300 120.818 120.500 0.031 0.000 2.120 767 R HA 0.010 4.352 4.340 0.003 0.000 0.234 767 R C 1.887 178.153 176.300 -0.057 0.000 1.123 767 R CA 1.812 57.928 56.100 0.028 0.000 0.975 767 R CB -1.626 28.719 30.300 0.075 0.000 0.866 767 R HN 0.473 nan 8.270 nan 0.000 0.446 768 F N 0.621 120.440 119.950 -0.218 0.000 2.098 768 F HA 0.156 4.685 4.527 0.004 0.000 0.294 768 F C 2.174 177.770 175.800 -0.340 0.000 1.107 768 F CA 1.169 58.930 58.000 -0.399 0.000 1.234 768 F CB -0.179 38.527 39.000 -0.491 0.000 1.002 768 F HN -0.009 nan 8.300 nan 0.000 0.472 769 L N -0.284 120.923 121.223 -0.027 0.000 2.610 769 L HA -0.034 4.308 4.340 0.003 0.000 0.232 769 L C 0.086 176.952 176.870 -0.008 0.000 1.149 769 L CA 0.485 55.294 54.840 -0.052 0.000 0.872 769 L CB -0.866 41.211 42.059 0.030 0.000 0.992 769 L HN 0.220 nan 8.230 nan 0.000 0.447 770 E N 1.197 121.396 120.200 -0.001 0.000 2.271 770 E HA -0.188 4.164 4.350 0.003 0.000 0.223 770 E C -0.105 176.594 176.600 0.165 0.000 1.223 770 E CA 0.480 56.909 56.400 0.048 0.000 0.704 770 E CB -1.267 28.441 29.700 0.014 0.000 1.194 770 E HN 0.653 nan 8.360 nan 0.000 0.375 771 S N -0.792 115.045 115.700 0.228 0.000 2.688 771 S HA 0.408 4.880 4.470 0.003 0.000 0.269 771 S C -1.197 173.680 174.600 0.463 0.000 1.060 771 S CA -1.205 57.204 58.200 0.348 0.000 0.844 771 S CB 1.405 64.902 63.200 0.494 0.000 1.095 771 S HN 0.097 nan 8.310 nan 0.000 0.466 772 N N 1.894 120.844 118.700 0.418 0.000 2.417 772 N HA 0.647 5.389 4.740 0.003 0.000 0.300 772 N C -2.542 173.071 175.510 0.172 0.000 1.102 772 N CA -1.357 51.916 53.050 0.372 0.000 0.886 772 N CB 1.534 40.124 38.487 0.173 0.000 1.203 772 N HN 0.542 nan 8.380 nan 0.000 0.496 773 P HA 0.164 nan 4.420 nan 0.000 0.286 773 P C -0.654 176.491 177.300 -0.259 0.000 1.293 773 P CA -0.241 62.351 63.100 -0.846 0.000 0.770 773 P CB 0.902 31.580 31.700 -1.704 0.000 1.206 774 V N 0.104 119.929 119.914 -0.148 0.000 2.595 774 V HA 0.134 4.256 4.120 0.003 0.000 0.269 774 V C 0.287 176.393 176.094 0.021 0.000 0.982 774 V CA -0.623 61.663 62.300 -0.023 0.000 0.873 774 V CB 0.769 32.575 31.823 -0.028 0.000 1.051 774 V HN 0.566 nan 8.190 nan 0.000 0.466 775 M N 5.145 124.778 119.600 0.054 0.000 2.248 775 M HA 0.361 4.842 4.480 0.003 0.000 0.343 775 M C -0.782 175.453 176.300 -0.108 0.000 1.243 775 M CA 1.237 56.495 55.300 -0.070 0.000 1.025 775 M CB 0.101 32.607 32.600 -0.158 0.000 1.759 775 M HN 0.625 nan 8.290 nan 0.000 0.452 776 I N 4.300 124.788 120.570 -0.137 0.000 2.667 776 I HA 0.292 4.464 4.170 0.003 0.000 0.288 776 I C -1.992 174.023 176.117 -0.169 0.000 1.267 776 I CA -0.520 60.662 61.300 -0.197 0.000 1.055 776 I CB 1.469 39.261 38.000 -0.346 0.000 1.294 776 I HN 0.769 nan 8.210 nan 0.000 0.429 777 D N 5.693 126.000 120.400 -0.155 0.000 2.303 777 D HA 0.481 5.123 4.640 0.003 0.000 0.236 777 D C 0.823 177.045 176.300 -0.130 0.000 1.068 777 D CA -0.091 53.840 54.000 -0.114 0.000 0.830 777 D CB 2.301 43.057 40.800 -0.074 0.000 1.109 777 D HN 0.609 nan 8.370 nan 0.000 0.496 778 A N 3.759 126.509 122.820 -0.117 0.000 2.186 778 A HA -0.080 4.242 4.320 0.003 0.000 0.219 778 A C 2.106 179.598 177.584 -0.153 0.000 1.159 778 A CA 1.969 53.922 52.037 -0.140 0.000 0.680 778 A CB -0.792 18.140 19.000 -0.114 0.000 0.787 778 A HN 0.669 nan 8.150 nan 0.000 0.467 779 K N 0.337 120.660 120.400 -0.129 0.000 2.211 779 K HA -0.153 4.169 4.320 0.003 0.000 0.204 779 K C 1.584 178.097 176.600 -0.146 0.000 1.047 779 K CA 1.780 57.969 56.287 -0.163 0.000 0.935 779 K CB -0.724 31.745 32.500 -0.052 0.000 0.728 779 K HN 0.764 nan 8.250 nan 0.000 0.452 780 E N -1.006 119.114 120.200 -0.132 0.000 2.482 780 E HA 0.079 4.431 4.350 0.003 0.000 0.196 780 E C 0.632 177.147 176.600 -0.143 0.000 1.047 780 E CA 0.599 56.920 56.400 -0.131 0.000 0.869 780 E CB 0.482 30.098 29.700 -0.139 0.000 0.836 780 E HN 0.256 nan 8.360 nan 0.000 0.520 781 V N -0.187 119.634 119.914 -0.155 0.000 3.486 781 V HA 0.157 4.279 4.120 0.003 0.000 0.335 781 V C -1.096 174.913 176.094 -0.141 0.000 1.506 781 V CA 0.028 62.240 62.300 -0.146 0.000 1.206 781 V CB 1.058 32.781 31.823 -0.167 0.000 1.049 781 V HN -0.014 nan 8.190 nan 0.000 0.502 782 S N 0.148 115.755 115.700 -0.155 0.000 2.547 782 S HA 0.603 5.075 4.470 0.003 0.000 0.270 782 S C 0.231 174.715 174.600 -0.194 0.000 1.150 782 S CA 0.101 58.201 58.200 -0.166 0.000 0.850 782 S CB 1.743 64.835 63.200 -0.180 0.000 1.118 782 S HN 0.403 nan 8.310 nan 0.000 0.461 783 A N 0.571 123.277 122.820 -0.189 0.000 2.305 783 A HA 0.609 4.931 4.320 0.003 0.000 0.236 783 A C 0.551 177.981 177.584 -0.257 0.000 1.392 783 A CA 0.544 52.461 52.037 -0.200 0.000 1.205 783 A CB -1.168 17.739 19.000 -0.155 0.000 0.881 783 A HN 1.133 nan 8.150 nan 0.000 0.558 784 A N -0.544 122.093 122.820 -0.306 0.000 2.594 784 A HA 0.649 4.971 4.320 0.003 0.000 0.291 784 A C -0.984 176.410 177.584 -0.317 0.000 1.105 784 A CA -0.638 51.208 52.037 -0.319 0.000 0.694 784 A CB 0.719 19.498 19.000 -0.369 0.000 1.291 784 A HN 0.369 nan 8.150 nan 0.000 0.410 785 H N 2.137 121.147 119.070 -0.101 0.000 2.724 785 H HA 0.357 4.915 4.556 0.003 0.000 0.278 785 H C -0.591 174.692 175.328 -0.074 0.000 1.159 785 H CA -0.194 55.804 56.048 -0.082 0.000 1.254 785 H CB 0.517 30.243 29.762 -0.060 0.000 1.412 785 H HN 0.362 nan 8.280 nan 0.000 0.488 786 R N 2.155 122.668 120.500 0.021 0.000 2.415 786 R HA 0.366 4.708 4.340 0.003 0.000 0.292 786 R C -0.410 175.876 176.300 -0.024 0.000 1.295 786 R CA -0.701 55.405 56.100 0.010 0.000 1.137 786 R CB 1.168 31.482 30.300 0.024 0.000 1.135 786 R HN 0.488 nan 8.270 nan 0.000 0.560 787 A N 3.959 126.749 122.820 -0.050 0.000 2.302 787 A HA 0.602 4.924 4.320 0.003 0.000 0.295 787 A C -0.036 177.455 177.584 -0.153 0.000 1.235 787 A CA -0.364 51.603 52.037 -0.116 0.000 0.876 787 A CB 0.508 19.418 19.000 -0.150 0.000 1.133 787 A HN 0.343 nan 8.150 nan 0.000 0.533 788 R N 1.242 121.663 120.500 -0.130 0.000 2.795 788 R HA 0.386 4.728 4.340 0.003 0.000 0.275 788 R C -1.666 174.561 176.300 -0.121 0.000 0.981 788 R CA -0.620 55.392 56.100 -0.146 0.000 0.917 788 R CB 1.169 31.424 30.300 -0.076 0.000 1.202 788 R HN 0.671 nan 8.270 nan 0.000 0.469 789 Y N 0.702 120.850 120.300 -0.253 0.000 2.299 789 Y HA 0.379 4.931 4.550 0.003 0.000 0.326 789 Y C -0.019 175.560 175.900 -0.536 0.000 1.164 789 Y CA -0.061 57.796 58.100 -0.404 0.000 1.234 789 Y CB 0.745 38.798 38.460 -0.678 0.000 1.219 789 Y HN 0.323 nan 8.280 nan 0.000 0.497 790 F N 2.668 122.391 119.950 -0.379 0.000 2.500 790 F HA 0.293 4.822 4.527 0.004 0.000 0.349 790 F C -0.825 174.785 175.800 -0.316 0.000 1.127 790 F CA -1.314 56.489 58.000 -0.329 0.000 0.998 790 F CB 0.783 39.631 39.000 -0.254 0.000 1.237 790 F HN 0.371 nan 8.300 nan 0.000 0.439 791 W N 2.576 123.919 121.300 0.073 0.000 2.438 791 W HA 0.679 5.341 4.660 0.003 0.000 0.324 791 W C 0.337 176.697 176.519 -0.264 0.000 1.119 791 W CA -0.739 56.675 57.345 0.115 0.000 1.221 791 W CB 1.776 31.484 29.460 0.413 0.000 1.253 791 W HN 0.704 nan 8.180 nan 0.000 0.555 792 G N 1.430 110.035 108.800 -0.324 0.000 2.321 792 G HA2 -0.057 3.905 3.960 0.003 0.000 0.298 792 G HA3 -0.057 3.905 3.960 0.003 0.000 0.298 792 G C -0.409 174.177 174.900 -0.523 0.000 1.385 792 G CA -0.629 43.742 45.100 -1.215 0.000 0.856 792 G HN 0.470 nan 8.290 nan 0.000 0.584 793 N N -0.292 118.063 118.700 -0.576 0.000 2.200 793 N HA 0.110 4.852 4.740 0.003 0.000 0.224 793 N C 0.269 175.830 175.510 0.086 0.000 1.179 793 N CA -0.267 52.797 53.050 0.022 0.000 0.877 793 N CB 0.247 38.954 38.487 0.367 0.000 1.072 793 N HN 0.498 nan 8.380 nan 0.000 0.519 794 L N 2.290 123.492 121.223 -0.035 0.000 2.490 794 L HA 0.213 4.555 4.340 0.003 0.000 0.274 794 L C -1.726 175.127 176.870 -0.029 0.000 1.201 794 L CA -1.297 53.523 54.840 -0.035 0.000 0.869 794 L CB -0.102 41.885 42.059 -0.120 0.000 1.123 794 L HN -0.021 nan 8.230 nan 0.000 0.484 795 P HA 0.008 nan 4.420 nan 0.000 0.268 795 P C 0.564 177.832 177.300 -0.054 0.000 1.204 795 P CA 0.311 63.404 63.100 -0.012 0.000 0.768 795 P CB 0.910 32.606 31.700 -0.007 0.000 0.842 796 G N 3.418 112.208 108.800 -0.017 0.000 2.295 796 G HA2 -0.302 3.660 3.960 0.003 0.000 0.287 796 G HA3 -0.302 3.660 3.960 0.003 0.000 0.287 796 G C 0.784 175.637 174.900 -0.078 0.000 1.055 796 G CA 0.357 45.432 45.100 -0.042 0.000 0.922 796 G HN 0.486 nan 8.290 nan 0.000 0.503 797 M N -0.523 119.046 119.600 -0.052 0.000 2.394 797 M HA 0.001 4.483 4.480 0.003 0.000 0.264 797 M C 2.153 178.440 176.300 -0.022 0.000 1.073 797 M CA 1.256 56.520 55.300 -0.060 0.000 1.111 797 M CB -0.191 32.380 32.600 -0.048 0.000 1.401 797 M HN 0.402 nan 8.290 nan 0.000 0.448 798 N N 0.931 119.630 118.700 -0.002 0.000 2.402 798 N HA 0.003 4.745 4.740 0.003 0.000 0.174 798 N C 0.194 175.718 175.510 0.024 0.000 1.027 798 N CA 0.234 53.288 53.050 0.006 0.000 0.891 798 N CB -0.330 38.164 38.487 0.011 0.000 1.016 798 N HN 0.366 nan 8.380 nan 0.000 0.439 799 R N 2.142 122.664 120.500 0.036 0.000 2.566 799 R HA 0.118 4.460 4.340 0.003 0.000 0.273 799 R C -2.519 173.836 176.300 0.091 0.000 0.981 799 R CA -0.776 55.354 56.100 0.051 0.000 1.091 799 R CB -1.265 29.058 30.300 0.039 0.000 0.924 799 R HN 0.021 nan 8.270 nan 0.000 0.411 800 P HA -0.077 nan 4.420 nan 0.000 0.266 800 P C -0.599 176.673 177.300 -0.047 0.000 1.193 800 P CA 0.004 63.088 63.100 -0.027 0.000 0.770 800 P CB 0.385 32.067 31.700 -0.029 0.000 0.836 801 L N 1.488 122.563 121.223 -0.246 0.000 2.479 801 L HA 0.582 4.924 4.340 0.003 0.000 0.248 801 L C 0.688 177.454 176.870 -0.173 0.000 1.205 801 L CA 0.218 54.797 54.840 -0.435 0.000 0.817 801 L CB -0.321 41.405 42.059 -0.555 0.000 1.162 801 L HN 0.378 nan 8.230 nan 0.000 0.486 802 A N -0.641 122.099 122.820 -0.133 0.000 2.488 802 A HA 0.698 5.019 4.320 0.003 0.000 0.298 802 A C -0.567 176.975 177.584 -0.070 0.000 1.044 802 A CA -0.557 51.440 52.037 -0.066 0.000 0.693 802 A CB 1.221 20.213 19.000 -0.013 0.000 1.272 802 A HN 0.654 nan 8.150 nan 0.000 0.402 803 S N 0.930 116.591 115.700 -0.064 0.000 2.603 803 S HA 0.701 5.173 4.470 0.003 0.000 0.268 803 S C 0.247 174.822 174.600 -0.042 0.000 1.317 803 S CA -0.247 57.916 58.200 -0.062 0.000 1.012 803 S CB 0.970 64.134 63.200 -0.060 0.000 0.926 803 S HN 0.779 nan 8.310 nan 0.000 0.539 804 T N 0.926 115.455 114.554 -0.041 0.000 2.932 804 T HA 0.352 4.704 4.350 0.003 0.000 0.289 804 T C 1.509 176.194 174.700 -0.025 0.000 1.039 804 T CA -0.856 61.227 62.100 -0.028 0.000 1.024 804 T CB 1.511 70.364 68.868 -0.026 0.000 1.090 804 T HN 0.367 nan 8.240 nan 0.000 0.496 805 V N 1.226 121.130 119.914 -0.017 0.000 2.370 805 V HA -0.148 3.974 4.120 0.003 0.000 0.252 805 V C 1.132 177.217 176.094 -0.016 0.000 1.068 805 V CA 1.473 63.764 62.300 -0.014 0.000 1.061 805 V CB -0.853 30.965 31.823 -0.008 0.000 0.656 805 V HN 0.896 nan 8.190 nan 0.000 0.455 806 N N 0.738 119.428 118.700 -0.016 0.000 2.564 806 N HA 0.376 5.118 4.740 0.003 0.000 0.248 806 N C -1.489 174.004 175.510 -0.028 0.000 0.986 806 N CA -0.251 52.789 53.050 -0.017 0.000 0.921 806 N CB 1.924 40.407 38.487 -0.008 0.000 1.136 806 N HN 0.171 nan 8.380 nan 0.000 0.509 807 D N 1.676 122.054 120.400 -0.036 0.000 2.349 807 D HA 0.023 4.665 4.640 0.003 0.000 0.224 807 D C -0.746 175.520 176.300 -0.056 0.000 1.323 807 D CA -0.369 53.600 54.000 -0.052 0.000 0.917 807 D CB 1.023 41.787 40.800 -0.060 0.000 1.524 807 D HN 0.273 nan 8.370 nan 0.000 0.505 808 K N 2.858 123.226 120.400 -0.054 0.000 2.319 808 K HA 0.071 4.393 4.320 0.003 0.000 0.277 808 K C 0.996 177.548 176.600 -0.080 0.000 1.111 808 K CA 0.023 56.275 56.287 -0.058 0.000 1.093 808 K CB 0.594 33.063 32.500 -0.051 0.000 0.910 808 K HN 0.326 nan 8.250 nan 0.000 0.452 809 L N 1.151 122.326 121.223 -0.080 0.000 2.354 809 L HA -0.022 4.320 4.340 0.003 0.000 0.212 809 L C 0.914 177.725 176.870 -0.099 0.000 1.091 809 L CA 0.701 55.483 54.840 -0.097 0.000 0.828 809 L CB -0.340 41.667 42.059 -0.086 0.000 0.973 809 L HN 0.476 nan 8.230 nan 0.000 0.461 810 E N 1.316 121.468 120.200 -0.080 0.000 2.200 810 E HA 0.048 4.400 4.350 0.003 0.000 0.283 810 E C 1.038 177.589 176.600 -0.082 0.000 1.015 810 E CA -0.444 55.911 56.400 -0.074 0.000 0.819 810 E CB 1.739 31.404 29.700 -0.058 0.000 1.081 810 E HN -0.070 nan 8.360 nan 0.000 0.397 811 L N 2.086 123.255 121.223 -0.090 0.000 2.089 811 L HA -0.271 4.071 4.340 0.003 0.000 0.213 811 L C 2.069 178.877 176.870 -0.103 0.000 1.079 811 L CA 2.198 56.975 54.840 -0.106 0.000 0.758 811 L CB -0.779 41.210 42.059 -0.117 0.000 0.891 811 L HN 0.671 nan 8.230 nan 0.000 0.433 812 Q N 0.883 120.628 119.800 -0.091 0.000 2.061 812 Q HA -0.209 4.133 4.340 0.003 0.000 0.204 812 Q C 1.984 177.938 176.000 -0.076 0.000 0.984 812 Q CA 2.669 58.418 55.803 -0.091 0.000 0.846 812 Q CB -0.504 28.189 28.738 -0.075 0.000 0.902 812 Q HN 0.605 nan 8.270 nan 0.000 0.421 813 E N -1.281 118.882 120.200 -0.062 0.000 2.533 813 E HA -0.030 4.322 4.350 0.003 0.000 0.201 813 E C 1.613 178.190 176.600 -0.038 0.000 1.097 813 E CA 1.016 57.389 56.400 -0.045 0.000 0.887 813 E CB -1.117 28.558 29.700 -0.041 0.000 0.855 813 E HN 0.563 nan 8.360 nan 0.000 0.540 814 C N -0.759 118.512 119.300 -0.049 0.000 3.097 814 C HA 0.398 4.860 4.460 0.003 0.000 0.335 814 C C 1.145 176.121 174.990 -0.023 0.000 1.283 814 C CA -0.616 58.382 59.018 -0.033 0.000 1.778 814 C CB -0.404 27.308 27.740 -0.048 0.000 2.365 814 C HN 0.618 nan 8.230 nan 0.000 0.627 815 L N 1.887 123.075 121.223 -0.057 0.000 2.473 815 L HA 0.207 4.549 4.340 0.003 0.000 0.268 815 L C 0.336 177.192 176.870 -0.023 0.000 1.215 815 L CA 0.410 55.205 54.840 -0.075 0.000 0.823 815 L CB 0.201 42.169 42.059 -0.152 0.000 1.099 815 L HN 0.236 nan 8.230 nan 0.000 0.483 816 E N -0.542 119.664 120.200 0.009 0.000 2.314 816 E HA 0.098 4.450 4.350 0.003 0.000 0.262 816 E C -0.455 176.184 176.600 0.064 0.000 1.093 816 E CA -0.444 56.022 56.400 0.109 0.000 0.908 816 E CB 0.642 30.518 29.700 0.294 0.000 1.091 816 E HN 0.435 nan 8.360 nan 0.000 0.425 817 H N 0.716 119.807 119.070 0.035 0.000 3.064 817 H HA 0.139 4.697 4.556 0.003 0.000 0.329 817 H C 0.918 176.238 175.328 -0.014 0.000 1.020 817 H CA 1.512 57.565 56.048 0.009 0.000 1.402 817 H CB 0.219 29.999 29.762 0.029 0.000 1.379 817 H HN 0.638 nan 8.280 nan 0.000 0.594 818 G N 4.116 112.554 108.800 -0.603 0.000 2.132 818 G HA2 -0.218 3.744 3.960 0.003 0.000 0.234 818 G HA3 -0.218 3.744 3.960 0.003 0.000 0.234 818 G C -0.189 174.578 174.900 -0.222 0.000 0.989 818 G CA 0.085 44.985 45.100 -0.333 0.000 0.676 818 G HN 0.736 nan 8.290 nan 0.000 0.522 819 R N -0.796 119.551 120.500 -0.254 0.000 2.686 819 R HA 0.770 5.112 4.340 0.003 0.000 0.286 819 R C -0.152 176.014 176.300 -0.223 0.000 0.969 819 R CA -0.065 55.872 56.100 -0.270 0.000 0.898 819 R CB 1.719 31.790 30.300 -0.383 0.000 1.183 819 R HN 0.825 nan 8.270 nan 0.000 0.456 820 I N 0.443 120.894 120.570 -0.198 0.000 2.441 820 I HA 0.757 4.929 4.170 0.003 0.000 0.295 820 I C 0.159 176.174 176.117 -0.171 0.000 0.994 820 I CA -1.254 59.951 61.300 -0.158 0.000 1.144 820 I CB 1.434 39.363 38.000 -0.118 0.000 1.314 820 I HN 0.798 nan 8.210 nan 0.000 0.445 821 A N 4.120 126.845 122.820 -0.158 0.000 2.309 821 A HA 0.632 4.954 4.320 0.003 0.000 0.298 821 A C 0.930 178.427 177.584 -0.145 0.000 1.165 821 A CA -0.500 51.422 52.037 -0.191 0.000 0.821 821 A CB 0.367 19.263 19.000 -0.174 0.000 1.102 821 A HN 0.929 nan 8.150 nan 0.000 0.500 822 K N 1.101 121.367 120.400 -0.224 0.000 2.099 822 K HA 0.104 4.426 4.320 0.003 0.000 0.203 822 K C -0.355 176.416 176.600 0.285 0.000 1.047 822 K CA 0.859 57.145 56.287 -0.002 0.000 0.963 822 K CB -0.128 32.395 32.500 0.039 0.000 0.759 822 K HN 0.689 nan 8.250 nan 0.000 0.451 823 F N 0.025 119.958 119.950 -0.028 0.000 2.410 823 F HA 0.239 4.768 4.527 0.003 0.000 0.324 823 F C 1.713 177.487 175.800 -0.043 0.000 1.093 823 F CA -1.832 56.152 58.000 -0.026 0.000 1.028 823 F CB 0.337 39.329 39.000 -0.014 0.000 1.309 823 F HN -0.208 nan 8.300 nan 0.000 0.499 824 S N -1.038 114.758 115.700 0.159 0.000 2.486 824 S HA 0.209 4.681 4.470 0.003 0.000 0.220 824 S C 0.053 174.644 174.600 -0.016 0.000 1.011 824 S CA 0.301 58.522 58.200 0.035 0.000 0.921 824 S CB -0.183 63.025 63.200 0.013 0.000 0.785 824 S HN 0.510 nan 8.310 nan 0.000 0.517 825 K N 1.327 121.739 120.400 0.019 0.000 2.542 825 K HA 0.393 4.715 4.320 0.003 0.000 0.259 825 K C -0.994 175.625 176.600 0.032 0.000 0.932 825 K CA -0.755 55.475 56.287 -0.094 0.000 0.820 825 K CB 2.301 34.599 32.500 -0.337 0.000 1.345 825 K HN 0.110 nan 8.250 nan 0.000 0.432 826 V N -0.885 119.016 119.914 -0.021 0.000 2.834 826 V HA 0.803 4.925 4.120 0.003 0.000 0.301 826 V C 0.396 176.553 176.094 0.105 0.000 1.066 826 V CA -0.618 61.730 62.300 0.080 0.000 1.052 826 V CB 0.882 32.695 31.823 -0.017 0.000 1.021 826 V HN 0.967 nan 8.190 nan 0.000 0.480 845 P HA 0.077 nan 4.420 nan 0.000 0.245 845 P C 0.075 177.074 177.300 -0.502 0.000 1.212 845 P CA 0.665 63.401 63.100 -0.606 0.000 0.774 845 P CB 0.588 31.911 31.700 -0.628 0.000 0.999 846 V N -6.333 113.413 119.914 -0.279 0.000 3.078 846 V HA 0.865 4.987 4.120 0.003 0.000 0.311 846 V C -1.040 174.952 176.094 -0.170 0.000 1.138 846 V CA -1.696 60.450 62.300 -0.256 0.000 1.007 846 V CB 1.505 33.139 31.823 -0.314 0.000 1.045 846 V HN -0.105 nan 8.190 nan 0.000 0.432 847 F N 2.659 122.516 119.950 -0.156 0.000 2.546 847 F HA 0.970 5.499 4.527 0.003 0.000 0.320 847 F C -0.417 175.297 175.800 -0.144 0.000 1.076 847 F CA -0.789 57.148 58.000 -0.106 0.000 0.928 847 F CB 1.962 40.925 39.000 -0.063 0.000 1.189 847 F HN 1.019 nan 8.300 nan 0.000 0.465 848 M N 3.669 123.198 119.600 -0.119 0.000 2.265 848 M HA 0.360 4.842 4.480 0.003 0.000 0.262 848 M C -0.890 175.367 176.300 -0.071 0.000 1.026 848 M CA -0.433 54.788 55.300 -0.130 0.000 0.987 848 M CB 1.448 33.924 32.600 -0.208 0.000 1.937 848 M HN 0.903 nan 8.290 nan 0.000 0.481 849 N N 3.790 122.456 118.700 -0.055 0.000 2.669 849 N HA -0.196 4.546 4.740 0.003 0.000 0.266 849 N C -1.088 174.414 175.510 -0.013 0.000 1.024 849 N CA 1.809 54.845 53.050 -0.024 0.000 0.766 849 N CB -1.045 37.439 38.487 -0.005 0.000 0.898 849 N HN 0.846 nan 8.380 nan 0.000 0.548 850 E N -2.417 117.774 120.200 -0.016 0.000 2.257 850 E HA -0.276 4.076 4.350 0.003 0.000 0.217 850 E C -0.271 176.331 176.600 0.004 0.000 1.248 850 E CA 0.975 57.373 56.400 -0.004 0.000 0.691 850 E CB -0.584 29.117 29.700 0.002 0.000 1.185 850 E HN 0.598 nan 8.360 nan 0.000 0.377 851 K N 0.076 120.477 120.400 0.000 0.000 2.703 851 K HA 0.254 4.576 4.320 0.003 0.000 0.285 851 K C -1.747 174.863 176.600 0.015 0.000 1.014 851 K CA -0.558 55.740 56.287 0.018 0.000 0.858 851 K CB 1.489 33.999 32.500 0.016 0.000 1.467 851 K HN 0.132 nan 8.250 nan 0.000 0.383 852 E N 1.177 121.420 120.200 0.072 0.000 2.214 852 E HA 0.458 4.810 4.350 0.003 0.000 0.274 852 E C -1.366 175.238 176.600 0.007 0.000 0.977 852 E CA -0.486 55.980 56.400 0.110 0.000 0.827 852 E CB 1.334 31.217 29.700 0.305 0.000 1.130 852 E HN 0.510 nan 8.360 nan 0.000 0.394 853 D N 1.967 122.283 120.400 -0.139 0.000 2.622 853 D HA 0.288 4.930 4.640 0.003 0.000 0.255 853 D C -0.981 175.080 176.300 -0.398 0.000 1.246 853 D CA -0.571 53.224 54.000 -0.343 0.000 0.795 853 D CB 1.090 41.745 40.800 -0.242 0.000 1.369 853 D HN 0.373 nan 8.370 nan 0.000 0.425 854 I N 1.082 121.401 120.570 -0.418 0.000 2.945 854 I HA 0.199 4.371 4.170 0.003 0.000 0.292 854 I C 0.752 176.782 176.117 -0.145 0.000 1.093 854 I CA -0.838 60.304 61.300 -0.263 0.000 1.336 854 I CB 0.489 38.379 38.000 -0.184 0.000 1.435 854 I HN 0.302 nan 8.210 nan 0.000 0.593 855 L N 2.359 123.537 121.223 -0.074 0.000 2.467 855 L HA 0.017 4.359 4.340 0.003 0.000 0.270 855 L C -0.741 176.232 176.870 0.172 0.000 1.205 855 L CA 0.187 55.011 54.840 -0.026 0.000 0.828 855 L CB 0.433 42.491 42.059 -0.001 0.000 1.101 855 L HN 0.494 nan 8.230 nan 0.000 0.479 856 W N 2.010 123.279 121.300 -0.051 0.000 2.438 856 W HA 0.279 4.941 4.660 0.003 0.000 0.324 856 W C 1.043 177.548 176.519 -0.022 0.000 1.119 856 W CA -1.656 55.666 57.345 -0.038 0.000 1.221 856 W CB 0.896 30.333 29.460 -0.038 0.000 1.253 856 W HN 0.648 nan 8.180 nan 0.000 0.555 857 C N 0.804 120.187 119.300 0.139 0.000 2.376 857 C HA -0.268 4.194 4.460 0.003 0.000 0.275 857 C C 2.437 177.456 174.990 0.048 0.000 1.200 857 C CA 2.183 61.237 59.018 0.060 0.000 1.756 857 C CB -1.463 26.269 27.740 -0.013 0.000 2.050 857 C HN 0.772 nan 8.230 nan 0.000 0.460 858 T N 0.605 115.162 114.554 0.006 0.000 2.699 858 T HA -0.237 4.115 4.350 0.003 0.000 0.268 858 T C 1.445 176.169 174.700 0.039 0.000 1.036 858 T CA 1.857 63.915 62.100 -0.070 0.000 1.147 858 T CB -0.431 68.371 68.868 -0.111 0.000 0.862 858 T HN 0.685 nan 8.240 nan 0.000 0.446 859 E N 0.551 120.827 120.200 0.127 0.000 2.072 859 E HA 0.003 4.355 4.350 0.003 0.000 0.191 859 E C 2.203 178.864 176.600 0.101 0.000 0.985 859 E CA 0.765 57.224 56.400 0.099 0.000 0.801 859 E CB -0.260 29.494 29.700 0.089 0.000 0.750 859 E HN 0.414 nan 8.360 nan 0.000 0.452 860 M N 0.911 120.599 119.600 0.147 0.000 2.080 860 M HA -0.252 4.230 4.480 0.003 0.000 0.260 860 M C 1.879 178.406 176.300 0.378 0.000 1.068 860 M CA 1.678 57.129 55.300 0.251 0.000 1.109 860 M CB -0.002 32.768 32.600 0.284 0.000 1.342 860 M HN 0.055 nan 8.290 nan 0.000 0.405 861 E N -0.392 119.959 120.200 0.252 0.000 2.070 861 E HA -0.270 4.082 4.350 0.003 0.000 0.197 861 E C 2.049 178.824 176.600 0.292 0.000 1.004 861 E CA 1.424 57.994 56.400 0.284 0.000 0.805 861 E CB -0.290 29.491 29.700 0.135 0.000 0.744 861 E HN 0.539 nan 8.360 nan 0.000 0.451 862 R N 0.508 121.102 120.500 0.157 0.000 2.120 862 R HA -0.116 4.226 4.340 0.003 0.000 0.234 862 R C 2.408 178.737 176.300 0.048 0.000 1.123 862 R CA 0.770 56.921 56.100 0.085 0.000 0.975 862 R CB -0.246 30.080 30.300 0.042 0.000 0.866 862 R HN 0.049 nan 8.270 nan 0.000 0.446 863 V N 0.531 120.471 119.914 0.044 0.000 2.214 863 V HA -0.276 3.846 4.120 0.003 0.000 0.245 863 V C 1.889 177.880 176.094 -0.171 0.000 1.047 863 V CA 2.024 64.240 62.300 -0.140 0.000 0.998 863 V CB -0.509 31.126 31.823 -0.314 0.000 0.633 863 V HN 0.185 nan 8.190 nan 0.000 0.446 864 F N 0.986 120.964 119.950 0.047 0.000 2.307 864 F HA 0.172 4.701 4.527 0.003 0.000 0.301 864 F C 1.774 177.465 175.800 -0.182 0.000 1.076 864 F CA 1.184 59.194 58.000 0.017 0.000 1.383 864 F CB -0.797 38.358 39.000 0.260 0.000 1.055 864 F HN 0.377 nan 8.300 nan 0.000 0.526 865 G N -0.332 108.487 108.800 0.032 0.000 2.270 865 G HA2 -0.239 3.723 3.960 0.003 0.000 0.224 865 G HA3 -0.239 3.723 3.960 0.003 0.000 0.224 865 G C -0.366 174.383 174.900 -0.251 0.000 1.079 865 G CA -0.813 44.214 45.100 -0.122 0.000 0.807 865 G HN 0.166 nan 8.290 nan 0.000 0.492 866 F N 0.271 120.217 119.950 -0.006 0.000 2.436 866 F HA 0.536 5.065 4.527 0.003 0.000 0.340 866 F C -1.598 174.195 175.800 -0.012 0.000 1.113 866 F CA -2.522 55.408 58.000 -0.117 0.000 1.022 866 F CB 1.746 40.585 39.000 -0.267 0.000 1.128 866 F HN -0.122 nan 8.300 nan 0.000 0.466 867 P HA -0.068 nan 4.420 nan 0.000 0.263 867 P C -0.667 176.777 177.300 0.241 0.000 1.168 867 P CA 0.023 63.266 63.100 0.239 0.000 0.759 867 P CB 0.157 32.045 31.700 0.314 0.000 0.782 868 V N 5.025 125.028 119.914 0.148 0.000 2.694 868 V HA -0.099 4.023 4.120 0.003 0.000 0.306 868 V C 1.297 177.450 176.094 0.099 0.000 1.054 868 V CA 0.553 62.882 62.300 0.048 0.000 1.161 868 V CB -0.786 31.039 31.823 0.004 0.000 0.916 868 V HN 0.797 nan 8.190 nan 0.000 0.490 869 H N 1.050 120.180 119.070 0.101 0.000 3.641 869 H HA -0.246 4.312 4.556 0.003 0.000 0.193 869 H C 1.059 176.430 175.328 0.073 0.000 1.013 869 H CA 1.547 57.629 56.048 0.057 0.000 1.212 869 H CB -1.590 28.184 29.762 0.021 0.000 1.089 869 H HN 0.900 nan 8.280 nan 0.000 0.339 870 Y N 2.291 122.613 120.300 0.037 0.000 2.241 870 Y HA -0.220 4.332 4.550 0.003 0.000 0.286 870 Y C 2.549 178.404 175.900 -0.074 0.000 1.166 870 Y CA 2.170 60.263 58.100 -0.011 0.000 1.203 870 Y CB 0.345 38.813 38.460 0.012 0.000 0.977 870 Y HN 0.392 nan 8.280 nan 0.000 0.529 871 T N -2.631 112.027 114.554 0.173 0.000 3.188 871 T HA 0.046 4.398 4.350 0.003 0.000 0.250 871 T C 0.068 174.777 174.700 0.015 0.000 1.077 871 T CA 0.114 62.246 62.100 0.053 0.000 0.967 871 T CB -0.219 68.615 68.868 -0.057 0.000 1.006 871 T HN 0.126 nan 8.240 nan 0.000 0.552 872 D N 2.317 122.740 120.400 0.038 0.000 2.522 872 D HA 0.357 4.999 4.640 0.003 0.000 0.218 872 D C 0.687 176.973 176.300 -0.022 0.000 1.149 872 D CA -0.410 53.605 54.000 0.026 0.000 0.981 872 D CB 0.379 41.235 40.800 0.094 0.000 1.041 872 D HN 0.328 nan 8.370 nan 0.000 0.518 873 V N 0.350 120.241 119.914 -0.038 0.000 6.972 873 V HA 0.579 4.701 4.120 0.003 0.000 0.271 873 V C 0.740 176.804 176.094 -0.049 0.000 1.690 873 V CA 0.050 62.316 62.300 -0.058 0.000 0.593 873 V CB -0.179 31.599 31.823 -0.074 0.000 1.625 873 V HN 0.377 nan 8.190 nan 0.000 0.356 874 S N 1.093 116.763 115.700 -0.048 0.000 2.555 874 S HA -0.064 4.408 4.470 0.003 0.000 0.264 874 S C 0.723 175.301 174.600 -0.036 0.000 1.378 874 S CA 0.838 59.013 58.200 -0.041 0.000 0.996 874 S CB -0.666 62.512 63.200 -0.037 0.000 0.869 874 S HN 0.735 nan 8.310 nan 0.000 0.546 875 N N 1.239 119.919 118.700 -0.032 0.000 2.627 875 N HA -0.011 4.731 4.740 0.003 0.000 0.196 875 N C 0.667 176.161 175.510 -0.027 0.000 1.268 875 N CA 0.441 53.472 53.050 -0.030 0.000 0.904 875 N CB -0.693 37.778 38.487 -0.027 0.000 1.016 875 N HN 0.806 nan 8.380 nan 0.000 0.448 876 M N 0.377 119.961 119.600 -0.026 0.000 2.216 876 M HA -0.034 4.448 4.480 0.003 0.000 0.328 876 M C 0.715 177.000 176.300 -0.025 0.000 1.062 876 M CA 0.192 55.478 55.300 -0.023 0.000 1.012 876 M CB 0.325 32.911 32.600 -0.024 0.000 1.622 876 M HN 0.007 nan 8.290 nan 0.000 0.448 877 S N 2.933 118.620 115.700 -0.021 0.000 2.606 877 S HA 0.127 4.599 4.470 0.003 0.000 0.257 877 S C 1.008 175.593 174.600 -0.025 0.000 1.327 877 S CA -0.184 58.003 58.200 -0.021 0.000 0.984 877 S CB 0.993 64.185 63.200 -0.014 0.000 0.941 877 S HN 0.967 nan 8.310 nan 0.000 0.576 878 R N -0.524 119.961 120.500 -0.026 0.000 2.115 878 R HA -0.061 4.281 4.340 0.003 0.000 0.230 878 R C 1.947 178.239 176.300 -0.014 0.000 1.111 878 R CA 1.028 57.112 56.100 -0.027 0.000 0.976 878 R CB -0.681 29.601 30.300 -0.030 0.000 0.870 878 R HN 0.678 nan 8.270 nan 0.000 0.445 879 L N 1.020 122.238 121.223 -0.007 0.000 2.027 879 L HA -0.037 4.305 4.340 0.003 0.000 0.206 879 L C 2.415 179.282 176.870 -0.005 0.000 1.074 879 L CA 2.155 56.996 54.840 0.001 0.000 0.745 879 L CB -0.621 41.442 42.059 0.005 0.000 0.898 879 L HN 0.254 nan 8.230 nan 0.000 0.433 880 A N -1.265 121.548 122.820 -0.012 0.000 1.968 880 A HA -0.150 4.172 4.320 0.003 0.000 0.217 880 A C 2.442 180.006 177.584 -0.033 0.000 1.169 880 A CA 1.096 53.123 52.037 -0.017 0.000 0.638 880 A CB -0.516 18.475 19.000 -0.015 0.000 0.812 880 A HN 0.372 nan 8.150 nan 0.000 0.446 881 R N -0.562 119.915 120.500 -0.037 0.000 2.276 881 R HA -0.020 4.322 4.340 0.003 0.000 0.203 881 R C 2.017 178.274 176.300 -0.072 0.000 1.017 881 R CA 1.123 57.189 56.100 -0.057 0.000 1.010 881 R CB -0.102 30.168 30.300 -0.049 0.000 0.900 881 R HN 0.781 nan 8.270 nan 0.000 0.469 882 Q N 0.205 119.979 119.800 -0.044 0.000 2.107 882 Q HA -0.082 4.260 4.340 0.003 0.000 0.195 882 Q C 2.124 178.094 176.000 -0.051 0.000 0.964 882 Q CA 0.532 56.317 55.803 -0.030 0.000 0.833 882 Q CB -0.026 28.718 28.738 0.011 0.000 0.910 882 Q HN 0.116 nan 8.270 nan 0.000 0.465 883 R N 0.146 120.626 120.500 -0.032 0.000 2.140 883 R HA -0.228 4.114 4.340 0.003 0.000 0.250 883 R C 1.833 178.095 176.300 -0.065 0.000 1.150 883 R CA 1.729 57.813 56.100 -0.028 0.000 0.966 883 R CB -0.274 30.018 30.300 -0.014 0.000 0.869 883 R HN 0.273 nan 8.270 nan 0.000 0.445 884 L N 0.742 121.906 121.223 -0.098 0.000 2.044 884 L HA -0.080 4.262 4.340 0.003 0.000 0.205 884 L C 2.333 179.046 176.870 -0.260 0.000 1.075 884 L CA 1.395 56.146 54.840 -0.148 0.000 0.747 884 L CB -0.592 41.379 42.059 -0.148 0.000 0.903 884 L HN 0.211 nan 8.230 nan 0.000 0.435 885 L N -0.920 120.105 121.223 -0.329 0.000 2.551 885 L HA -0.053 4.289 4.340 0.003 0.000 0.228 885 L C 2.251 178.690 176.870 -0.718 0.000 1.153 885 L CA 0.675 55.149 54.840 -0.610 0.000 0.851 885 L CB -0.761 40.992 42.059 -0.511 0.000 0.959 885 L HN 0.382 nan 8.230 nan 0.000 0.451 886 G N -0.143 108.496 108.800 -0.269 0.000 2.411 886 G HA2 -0.131 3.830 3.960 0.003 0.000 0.213 886 G HA3 -0.131 3.830 3.960 0.003 0.000 0.213 886 G C 1.731 176.630 174.900 -0.001 0.000 1.166 886 G CA 0.033 45.105 45.100 -0.047 0.000 0.802 886 G HN 0.271 nan 8.290 nan 0.000 0.533 887 R N 1.264 121.735 120.500 -0.048 0.000 2.057 887 R HA 0.066 4.408 4.340 0.003 0.000 0.229 887 R C 1.728 178.069 176.300 0.069 0.000 1.136 887 R CA 0.677 56.789 56.100 0.020 0.000 0.952 887 R CB -0.877 29.418 30.300 -0.008 0.000 0.848 887 R HN 0.379 nan 8.270 nan 0.000 0.430 888 S N 0.884 116.548 115.700 -0.061 0.000 2.777 888 S HA -0.186 4.286 4.470 0.003 0.000 0.333 888 S C -0.187 174.626 174.600 0.355 0.000 1.226 888 S CA -0.073 58.138 58.200 0.018 0.000 1.011 888 S CB 0.086 63.151 63.200 -0.225 0.000 0.697 888 S HN 0.140 nan 8.310 nan 0.000 0.481 889 W N 1.448 122.861 121.300 0.188 0.000 2.086 889 W HA 0.484 5.145 4.660 0.003 0.000 0.355 889 W C 1.120 177.712 176.519 0.123 0.000 1.313 889 W CA -1.500 55.929 57.345 0.140 0.000 1.358 889 W CB 0.162 29.669 29.460 0.078 0.000 1.166 889 W HN 0.796 nan 8.180 nan 0.000 0.630 890 S N 0.955 116.823 115.700 0.280 0.000 2.409 890 S HA 0.241 4.713 4.470 0.003 0.000 0.308 890 S C 0.940 175.494 174.600 -0.078 0.000 1.080 890 S CA -0.581 57.666 58.200 0.078 0.000 1.081 890 S CB 0.243 63.453 63.200 0.017 0.000 1.009 890 S HN 0.265 nan 8.310 nan 0.000 0.502 891 V N 7.654 127.404 119.914 -0.273 0.000 2.277 891 V HA -0.172 3.950 4.120 0.003 0.000 0.253 891 V C -0.704 175.272 176.094 -0.195 0.000 1.067 891 V CA 2.139 64.254 62.300 -0.308 0.000 1.047 891 V CB -1.642 29.877 31.823 -0.507 0.000 0.649 891 V HN 0.651 nan 8.190 nan 0.000 0.447 892 P HA -0.079 nan 4.420 nan 0.000 0.218 892 P C 1.862 179.080 177.300 -0.137 0.000 1.149 892 P CA 1.074 64.092 63.100 -0.137 0.000 0.817 892 P CB -0.053 31.566 31.700 -0.136 0.000 0.785 893 V N 0.137 119.950 119.914 -0.168 0.000 2.244 893 V HA -0.215 3.907 4.120 0.003 0.000 0.244 893 V C 2.352 178.312 176.094 -0.223 0.000 1.042 893 V CA 1.675 63.841 62.300 -0.224 0.000 1.006 893 V CB -1.126 30.542 31.823 -0.259 0.000 0.641 893 V HN -0.001 nan 8.190 nan 0.000 0.446 894 I N 0.068 120.497 120.570 -0.234 0.000 2.264 894 I HA -0.233 3.939 4.170 0.003 0.000 0.248 894 I C 2.545 178.423 176.117 -0.399 0.000 1.111 894 I CA 1.661 62.722 61.300 -0.398 0.000 1.382 894 I CB -1.434 36.364 38.000 -0.337 0.000 1.060 894 I HN 0.340 nan 8.210 nan 0.000 0.418 895 R N 0.047 120.419 120.500 -0.214 0.000 2.120 895 R HA -0.233 4.109 4.340 0.003 0.000 0.234 895 R C 2.443 178.711 176.300 -0.054 0.000 1.123 895 R CA 1.572 57.606 56.100 -0.109 0.000 0.975 895 R CB -0.350 29.911 30.300 -0.065 0.000 0.866 895 R HN 0.438 nan 8.270 nan 0.000 0.446 896 H N 0.085 119.060 119.070 -0.158 0.000 2.389 896 H HA -0.014 4.544 4.556 0.003 0.000 0.299 896 H C 1.832 177.087 175.328 -0.121 0.000 1.081 896 H CA 1.709 57.674 56.048 -0.139 0.000 1.345 896 H CB 0.019 29.672 29.762 -0.183 0.000 1.393 896 H HN 0.130 nan 8.280 nan 0.000 0.520 897 L N -0.970 120.161 121.223 -0.153 0.000 2.071 897 L HA -0.036 4.306 4.340 0.003 0.000 0.201 897 L C 1.881 178.809 176.870 0.097 0.000 1.076 897 L CA 0.895 55.675 54.840 -0.101 0.000 0.755 897 L CB -0.567 41.464 42.059 -0.046 0.000 0.915 897 L HN 0.295 nan 8.230 nan 0.000 0.445 898 F N 0.374 120.245 119.950 -0.133 0.000 2.722 898 F HA -0.080 4.449 4.527 0.003 0.000 0.298 898 F C 2.523 178.236 175.800 -0.145 0.000 1.175 898 F CA -0.163 57.752 58.000 -0.141 0.000 1.462 898 F CB -0.366 38.595 39.000 -0.065 0.000 1.111 898 F HN 0.125 nan 8.300 nan 0.000 0.592 899 A N 2.013 124.851 122.820 0.031 0.000 1.884 899 A HA -0.224 4.098 4.320 0.003 0.000 0.219 899 A C -0.047 177.521 177.584 -0.028 0.000 1.197 899 A CA 1.885 53.907 52.037 -0.025 0.000 0.637 899 A CB -2.027 16.909 19.000 -0.107 0.000 0.827 899 A HN 0.218 nan 8.150 nan 0.000 0.450 900 P HA -0.046 nan 4.420 nan 0.000 0.225 900 P C 1.429 178.720 177.300 -0.015 0.000 1.156 900 P CA 0.664 63.740 63.100 -0.039 0.000 0.787 900 P CB -0.224 31.423 31.700 -0.088 0.000 0.802 901 L N -0.132 120.999 121.223 -0.154 0.000 2.263 901 L HA -0.170 4.172 4.340 0.003 0.000 0.216 901 L C 2.391 179.380 176.870 0.199 0.000 1.111 901 L CA 1.544 56.297 54.840 -0.146 0.000 0.773 901 L CB -0.982 40.891 42.059 -0.310 0.000 0.906 901 L HN 0.038 nan 8.230 nan 0.000 0.439 902 K N -0.012 120.475 120.400 0.145 0.000 2.211 902 K HA -0.151 4.171 4.320 0.003 0.000 0.204 902 K C 1.298 178.026 176.600 0.214 0.000 1.047 902 K CA 0.906 57.295 56.287 0.170 0.000 0.935 902 K CB 0.015 32.578 32.500 0.105 0.000 0.728 902 K HN 0.251 nan 8.250 nan 0.000 0.452 903 E N -0.496 119.869 120.200 0.275 0.000 2.419 903 E HA 0.005 4.357 4.350 0.003 0.000 0.190 903 E C 0.025 176.687 176.600 0.103 0.000 1.040 903 E CA 0.381 56.887 56.400 0.177 0.000 0.900 903 E CB 0.358 30.128 29.700 0.115 0.000 1.054 903 E HN 0.400 nan 8.360 nan 0.000 0.462 904 Y N -1.586 118.784 120.300 0.117 0.000 2.610 904 Y HA 0.280 4.832 4.550 0.003 0.000 0.254 904 Y C 0.022 175.687 175.900 -0.392 0.000 1.110 904 Y CA -0.343 57.740 58.100 -0.029 0.000 1.238 904 Y CB 0.677 39.231 38.460 0.157 0.000 1.322 904 Y HN -0.145 nan 8.280 nan 0.000 0.547 905 F N -0.731 119.342 119.950 0.204 0.000 2.664 905 F HA 0.713 5.242 4.527 0.003 0.000 0.317 905 F C 0.045 175.904 175.800 0.098 0.000 1.108 905 F CA -2.220 55.867 58.000 0.146 0.000 0.957 905 F CB 0.545 39.627 39.000 0.138 0.000 1.365 905 F HN -0.268 nan 8.300 nan 0.000 0.475 906 A N 0.209 123.199 122.820 0.283 0.000 2.524 906 A HA 0.327 4.649 4.320 0.003 0.000 0.250 906 A C -0.555 177.122 177.584 0.155 0.000 1.078 906 A CA -0.018 52.122 52.037 0.172 0.000 0.761 906 A CB -0.604 18.483 19.000 0.146 0.000 1.012 906 A HN 0.793 nan 8.150 nan 0.000 0.500 907 C N 3.944 123.313 119.300 0.115 0.000 2.176 907 C HA 0.510 4.972 4.460 0.003 0.000 0.329 907 C C 1.243 176.278 174.990 0.075 0.000 1.113 907 C CA -0.250 58.825 59.018 0.095 0.000 1.562 907 C CB -1.314 26.475 27.740 0.082 0.000 2.040 907 C HN 0.963 nan 8.230 nan 0.000 0.460 908 V N 0.000 119.958 119.914 0.074 0.000 2.409 908 V HA 0.000 4.122 4.120 0.003 0.000 0.244 908 V CA 0.000 62.336 62.300 0.060 0.000 1.235 908 V CB 0.000 31.858 31.823 0.058 0.000 1.184 908 V HN 0.000 nan 8.190 nan 0.000 0.556