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 3p06_1_A DATA FIRST_RESID 637 DATA SEQUENCE NGVELSAVGV LLPVLXDSGR RISGGAFXAV KGDLSEHIKN PKNTRIAQTV DATA SEQUENCE AGGTIYGLSE XVNIDEAEKL PIKGAITVLP VVQATATSIL VPDNQPQLAF DATA SEQUENCE NSWEAAACAA DTLESQQTPF LXVTGAVESG NLSPNLLAVQ KQLLVAKPAG DATA SEQUENCE IGLAANSDRA LKVVTLEQLR QVVGDKPWRK PXVTFSSGKN VAQA 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 637 N HA 0.000 nan 4.740 nan 0.000 0.220 637 N C 0.000 175.504 175.510 -0.010 0.000 1.280 637 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 637 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 638 G N 0.075 108.867 108.800 -0.013 0.000 2.488 638 G HA2 0.545 4.512 3.960 0.012 0.000 0.301 638 G HA3 0.545 4.512 3.960 0.012 0.000 0.301 638 G C -1.907 172.978 174.900 -0.025 0.000 1.339 638 G CA -0.317 44.771 45.100 -0.021 0.000 0.803 638 G HN 0.298 nan 8.290 nan 0.000 0.482 639 V N 0.418 120.304 119.914 -0.046 0.000 2.656 639 V HA 0.572 4.699 4.120 0.012 0.000 0.307 639 V C -0.362 175.673 176.094 -0.098 0.000 1.051 639 V CA -0.782 61.478 62.300 -0.066 0.000 0.893 639 V CB 1.817 33.596 31.823 -0.074 0.000 0.999 639 V HN 0.782 nan 8.190 nan 0.000 0.426 640 E N 4.444 124.593 120.200 -0.084 0.000 2.174 640 E HA 0.597 4.954 4.350 0.012 0.000 0.282 640 E C -1.705 174.828 176.600 -0.111 0.000 0.992 640 E CA -0.404 55.945 56.400 -0.086 0.000 0.803 640 E CB 1.296 30.960 29.700 -0.059 0.000 1.090 640 E HN 0.571 nan 8.360 nan 0.000 0.396 641 L N 2.426 123.573 121.223 -0.126 0.000 2.381 641 L HA 0.345 4.692 4.340 0.012 0.000 0.268 641 L C 0.023 176.838 176.870 -0.091 0.000 0.997 641 L CA -1.007 53.751 54.840 -0.138 0.000 0.818 641 L CB 2.154 44.080 42.059 -0.222 0.000 1.310 641 L HN 0.388 nan 8.230 nan 0.000 0.416 642 S N 1.801 117.458 115.700 -0.071 0.000 2.531 642 S HA 0.657 5.134 4.470 0.012 0.000 0.279 642 S C 0.002 174.574 174.600 -0.046 0.000 1.305 642 S CA -0.317 57.850 58.200 -0.056 0.000 1.058 642 S CB 0.852 64.027 63.200 -0.042 0.000 0.899 642 S HN 0.703 nan 8.310 nan 0.000 0.493 643 A N 3.078 125.877 122.820 -0.036 0.000 2.594 643 A HA 0.659 4.986 4.320 0.012 0.000 0.296 643 A C -1.457 176.130 177.584 0.004 0.000 1.056 643 A CA -0.592 51.435 52.037 -0.016 0.000 0.693 643 A CB 1.061 20.048 19.000 -0.022 0.000 1.278 643 A HN 0.575 nan 8.150 nan 0.000 0.408 644 V N 0.784 120.713 119.914 0.026 0.000 2.709 644 V HA 0.938 5.065 4.120 0.012 0.000 0.308 644 V C 0.637 176.773 176.094 0.071 0.000 1.062 644 V CA 0.630 62.961 62.300 0.051 0.000 0.901 644 V CB 1.764 33.614 31.823 0.045 0.000 1.003 644 V HN 2.109 nan 8.190 nan 0.000 0.425 645 G N 2.862 111.722 108.800 0.100 0.000 2.411 645 G HA2 0.533 4.500 3.960 0.012 0.000 0.269 645 G HA3 0.533 4.500 3.960 0.012 0.000 0.269 645 G C -1.990 172.987 174.900 0.129 0.000 1.220 645 G CA -0.255 44.909 45.100 0.106 0.000 0.908 645 G HN 0.647 nan 8.290 nan 0.000 0.483 646 V N 0.876 120.863 119.914 0.122 0.000 2.577 646 V HA 0.500 4.627 4.120 0.012 0.000 0.303 646 V C 0.068 176.227 176.094 0.109 0.000 1.042 646 V CA -0.543 61.827 62.300 0.118 0.000 0.872 646 V CB 1.471 33.352 31.823 0.097 0.000 0.998 646 V HN 0.663 nan 8.190 nan 0.000 0.423 647 L N 5.510 126.793 121.223 0.099 0.000 2.439 647 L HA 0.532 4.879 4.340 0.012 0.000 0.269 647 L C -0.455 176.431 176.870 0.027 0.000 1.179 647 L CA -0.155 54.721 54.840 0.061 0.000 0.828 647 L CB 1.001 43.099 42.059 0.064 0.000 1.106 647 L HN 0.632 nan 8.230 nan 0.000 0.467 648 L N 1.922 123.150 121.223 0.008 0.000 2.455 648 L HA 0.727 5.074 4.340 0.012 0.000 0.264 648 L C -2.788 174.058 176.870 -0.039 0.000 0.968 648 L CA -1.848 52.998 54.840 0.011 0.000 0.827 648 L CB 1.763 43.870 42.059 0.079 0.000 1.317 648 L HN 0.201 nan 8.230 nan 0.000 0.407 649 P HA 0.364 nan 4.420 nan 0.000 0.278 649 P C -0.904 176.388 177.300 -0.014 0.000 1.238 649 P CA -0.326 62.742 63.100 -0.053 0.000 0.794 649 P CB 1.891 33.578 31.700 -0.022 0.000 0.955 650 V N 0.925 120.840 119.914 0.000 0.000 3.040 650 V HA 0.653 4.780 4.120 0.012 0.000 0.312 650 V C -0.500 175.610 176.094 0.027 0.000 1.115 650 V CA -0.997 61.305 62.300 0.005 0.000 0.998 650 V CB 1.802 33.619 31.823 -0.010 0.000 1.042 650 V HN 0.336 nan 8.190 nan 0.000 0.433 654 S N 1.858 117.575 115.700 0.029 0.000 2.835 654 S HA 0.473 4.950 4.470 0.012 0.000 0.194 654 S C 1.517 176.131 174.600 0.023 0.000 1.364 654 S CA 0.488 58.703 58.200 0.025 0.000 1.167 654 S CB 0.363 63.578 63.200 0.025 0.000 1.223 654 S HN 0.792 nan 8.310 nan 0.000 0.512 655 G N 3.024 111.838 108.800 0.024 0.000 2.601 655 G HA2 -0.445 3.522 3.960 0.012 0.000 0.248 655 G HA3 -0.445 3.522 3.960 0.012 0.000 0.248 655 G C 1.230 176.142 174.900 0.020 0.000 1.010 655 G CA 1.344 46.457 45.100 0.022 0.000 0.682 655 G HN 0.643 nan 8.290 nan 0.000 0.607 656 R N -0.373 120.139 120.500 0.020 0.000 2.221 656 R HA 0.270 4.617 4.340 0.012 0.000 0.195 656 R C 1.070 177.382 176.300 0.020 0.000 0.956 656 R CA 0.304 56.415 56.100 0.018 0.000 1.064 656 R CB 0.441 30.751 30.300 0.017 0.000 1.049 656 R HN 0.389 nan 8.270 nan 0.000 0.534 657 R N 0.527 121.041 120.500 0.023 0.000 2.740 657 R HA 0.367 4.714 4.340 0.012 0.000 0.273 657 R C -1.272 175.045 176.300 0.029 0.000 0.998 657 R CA -0.764 55.351 56.100 0.024 0.000 0.900 657 R CB 1.560 31.875 30.300 0.024 0.000 1.223 657 R HN -0.028 nan 8.270 nan 0.000 0.466 658 I N 2.978 123.567 120.570 0.030 0.000 2.331 658 I HA 0.230 4.407 4.170 0.012 0.000 0.292 658 I C 0.516 176.656 176.117 0.038 0.000 0.998 658 I CA -0.008 61.313 61.300 0.035 0.000 1.267 658 I CB 1.146 39.167 38.000 0.035 0.000 1.386 658 I HN 0.677 nan 8.210 nan 0.000 0.476 659 S N 4.402 120.128 115.700 0.043 0.000 2.715 659 S HA 0.927 5.404 4.470 0.012 0.000 0.307 659 S C -0.230 174.404 174.600 0.058 0.000 1.119 659 S CA -0.748 57.482 58.200 0.049 0.000 0.937 659 S CB 2.255 65.484 63.200 0.049 0.000 1.150 659 S HN 0.754 nan 8.310 nan 0.000 0.521 660 G N -1.347 107.496 108.800 0.071 0.000 2.481 660 G HA2 0.757 4.724 3.960 0.012 0.000 0.315 660 G HA3 0.757 4.724 3.960 0.012 0.000 0.315 660 G C -0.256 174.707 174.900 0.105 0.000 1.231 660 G CA -0.511 44.638 45.100 0.081 0.000 0.968 660 G HN 1.157 nan 8.290 nan 0.000 0.482 661 G N -1.119 107.731 108.800 0.083 0.000 2.846 661 G HA2 0.885 4.852 3.960 0.012 0.000 0.299 661 G HA3 0.885 4.852 3.960 0.012 0.000 0.299 661 G C -1.318 173.508 174.900 -0.123 0.000 1.242 661 G CA 0.110 45.247 45.100 0.063 0.000 0.800 661 G HN 1.648 nan 8.290 nan 0.000 0.538 662 A N -1.304 121.361 122.820 -0.258 0.000 2.549 662 A HA 0.846 5.173 4.320 0.012 0.000 0.297 662 A C -1.870 175.662 177.584 -0.087 0.000 1.061 662 A CA -0.491 51.289 52.037 -0.429 0.000 0.690 662 A CB 1.479 19.598 19.000 -1.468 0.000 1.287 662 A HN 0.593 nan 8.150 nan 0.000 0.402 666 V N 2.587 122.555 119.914 0.090 0.000 2.539 666 V HA 0.375 4.502 4.120 0.012 0.000 0.292 666 V C 0.503 176.642 176.094 0.075 0.000 1.045 666 V CA -0.647 61.696 62.300 0.071 0.000 0.945 666 V CB 1.761 33.610 31.823 0.043 0.000 0.993 666 V HN 0.790 nan 8.190 nan 0.000 0.464 667 K N 2.896 123.337 120.400 0.068 0.000 2.322 667 K HA 0.563 4.890 4.320 0.012 0.000 0.283 667 K C 0.535 177.167 176.600 0.054 0.000 1.042 667 K CA 0.695 57.023 56.287 0.067 0.000 0.958 667 K CB 0.801 33.337 32.500 0.060 0.000 0.984 667 K HN 1.153 nan 8.250 nan 0.000 0.473 668 G N 2.087 110.926 108.800 0.064 0.000 2.603 668 G HA2 -0.185 3.782 3.960 0.012 0.000 0.686 668 G HA3 -0.185 3.782 3.960 0.012 0.000 0.686 668 G C -1.532 173.375 174.900 0.011 0.000 1.286 668 G CA -0.875 44.250 45.100 0.041 0.000 0.871 668 G HN 0.677 nan 8.290 nan 0.000 0.568 669 D N -0.110 120.245 120.400 -0.075 0.000 2.411 669 D HA 0.491 5.138 4.640 0.012 0.000 0.225 669 D C 0.776 176.906 176.300 -0.283 0.000 1.156 669 D CA -0.441 53.355 54.000 -0.342 0.000 0.874 669 D CB 0.736 41.306 40.800 -0.383 0.000 1.034 669 D HN 0.311 nan 8.370 nan 0.000 0.502 670 L N 3.084 124.160 121.223 -0.245 0.000 3.110 670 L HA 0.126 4.473 4.340 0.012 0.000 0.266 670 L C 1.961 178.756 176.870 -0.126 0.000 1.257 670 L CA -0.035 54.764 54.840 -0.069 0.000 1.038 670 L CB 0.097 42.194 42.059 0.062 0.000 1.395 670 L HN 0.396 nan 8.230 nan 0.000 0.566 671 S N -0.857 114.639 115.700 -0.339 0.000 2.469 671 S HA -0.163 4.314 4.470 0.012 0.000 0.238 671 S C 1.668 176.163 174.600 -0.174 0.000 0.998 671 S CA 1.000 59.058 58.200 -0.236 0.000 0.957 671 S CB -0.258 62.762 63.200 -0.300 0.000 0.764 671 S HN 0.629 nan 8.310 nan 0.000 0.514 672 E N 1.500 121.543 120.200 -0.261 0.000 2.418 672 E HA -0.184 4.173 4.350 0.012 0.000 0.197 672 E C 0.815 177.163 176.600 -0.421 0.000 1.026 672 E CA 0.918 57.121 56.400 -0.329 0.000 0.862 672 E CB -0.684 28.781 29.700 -0.390 0.000 0.799 672 E HN 0.735 nan 8.360 nan 0.000 0.518 673 H N 0.505 119.531 119.070 -0.072 0.000 2.551 673 H HA 0.306 4.869 4.556 0.011 0.000 0.271 673 H C 0.443 175.739 175.328 -0.055 0.000 0.984 673 H CA -0.201 55.811 56.048 -0.061 0.000 1.164 673 H CB 0.386 30.109 29.762 -0.065 0.000 1.437 673 H HN 0.129 nan 8.280 nan 0.000 0.550 674 I N 2.048 122.627 120.570 0.015 0.000 2.505 674 I HA -0.039 4.138 4.170 0.012 0.000 0.287 674 I C 0.987 177.104 176.117 0.001 0.000 1.104 674 I CA 0.597 61.904 61.300 0.011 0.000 1.387 674 I CB 0.692 38.700 38.000 0.013 0.000 1.404 674 I HN -0.081 nan 8.210 nan 0.000 0.528 675 K N 3.899 124.300 120.400 0.003 0.000 2.438 675 K HA 0.154 4.481 4.320 0.012 0.000 0.205 675 K C 0.087 176.688 176.600 0.001 0.000 1.033 675 K CA -0.205 56.081 56.287 -0.001 0.000 1.089 675 K CB 0.216 32.716 32.500 -0.001 0.000 0.857 675 K HN 0.455 nan 8.250 nan 0.000 0.522 676 N N 2.180 120.884 118.700 0.008 0.000 2.444 676 N HA 0.129 4.876 4.740 0.012 0.000 0.262 676 N C -2.007 173.509 175.510 0.009 0.000 0.974 676 N CA -2.021 51.036 53.050 0.011 0.000 0.933 676 N CB 1.580 40.081 38.487 0.023 0.000 1.137 676 N HN -0.131 nan 8.380 nan 0.000 0.498 677 P HA -0.035 nan 4.420 nan 0.000 0.234 677 P C 0.432 177.735 177.300 0.004 0.000 1.167 677 P CA 0.881 63.984 63.100 0.004 0.000 0.763 677 P CB 0.551 32.252 31.700 0.002 0.000 0.835 678 K N -0.398 120.004 120.400 0.004 0.000 2.305 678 K HA 0.045 4.372 4.320 0.012 0.000 0.199 678 K C 0.777 177.375 176.600 -0.004 0.000 1.047 678 K CA 0.432 56.719 56.287 -0.000 0.000 0.976 678 K CB -0.139 32.359 32.500 -0.003 0.000 0.765 678 K HN 0.032 nan 8.250 nan 0.000 0.474 679 N N 1.462 120.162 118.700 0.001 0.000 2.802 679 N HA -0.006 4.741 4.740 0.012 0.000 0.288 679 N C -0.382 175.129 175.510 0.002 0.000 1.268 679 N CA 0.430 53.478 53.050 -0.004 0.000 1.035 679 N CB 0.645 39.144 38.487 0.019 0.000 1.353 679 N HN 0.145 nan 8.380 nan 0.000 0.522 680 T N -2.975 111.580 114.554 0.002 0.000 3.293 680 T HA 0.271 4.628 4.350 0.012 0.000 0.276 680 T C 0.471 175.174 174.700 0.005 0.000 1.003 680 T CA -0.675 61.433 62.100 0.013 0.000 0.916 680 T CB 0.372 69.247 68.868 0.011 0.000 1.134 680 T HN 0.008 nan 8.240 nan 0.000 0.530 681 R N 1.187 121.679 120.500 -0.013 0.000 2.532 681 R HA 0.754 5.101 4.340 0.012 0.000 0.295 681 R C -1.237 175.027 176.300 -0.059 0.000 0.968 681 R CA -1.002 55.081 56.100 -0.027 0.000 0.916 681 R CB 0.471 30.757 30.300 -0.023 0.000 1.124 681 R HN 0.365 nan 8.270 nan 0.000 0.463 682 I N 2.665 123.185 120.570 -0.084 0.000 2.530 682 I HA 0.559 4.736 4.170 0.012 0.000 0.297 682 I C -0.491 175.540 176.117 -0.144 0.000 1.011 682 I CA -1.152 60.040 61.300 -0.180 0.000 1.107 682 I CB 2.291 40.137 38.000 -0.257 0.000 1.285 682 I HN 0.793 nan 8.210 nan 0.000 0.436 683 A N 5.897 128.626 122.820 -0.153 0.000 2.287 683 A HA 0.563 4.890 4.320 0.012 0.000 0.317 683 A C -0.653 176.876 177.584 -0.092 0.000 1.220 683 A CA -0.529 51.467 52.037 -0.069 0.000 0.835 683 A CB 0.592 19.601 19.000 0.016 0.000 1.180 683 A HN 0.725 nan 8.150 nan 0.000 0.500 684 Q N 1.417 121.176 119.800 -0.068 0.000 2.256 684 Q HA 0.468 4.815 4.340 0.012 0.000 0.254 684 Q C 0.303 176.294 176.000 -0.015 0.000 0.916 684 Q CA -0.401 55.368 55.803 -0.056 0.000 0.932 684 Q CB 1.617 30.325 28.738 -0.049 0.000 1.207 684 Q HN 0.827 nan 8.270 nan 0.000 0.426 685 T N -2.517 112.035 114.554 -0.003 0.000 2.944 685 T HA 0.255 4.612 4.350 0.012 0.000 0.284 685 T C 1.334 176.040 174.700 0.010 0.000 1.010 685 T CA -0.586 61.523 62.100 0.015 0.000 1.025 685 T CB 1.062 69.947 68.868 0.029 0.000 1.079 685 T HN 0.427 nan 8.240 nan 0.000 0.516 686 V N -0.924 118.997 119.914 0.011 0.000 2.568 686 V HA 0.068 4.195 4.120 0.012 0.000 0.253 686 V C 2.408 178.507 176.094 0.009 0.000 1.072 686 V CA 1.560 63.865 62.300 0.008 0.000 1.084 686 V CB -1.815 30.011 31.823 0.006 0.000 0.676 686 V HN 1.028 nan 8.190 nan 0.000 0.469 687 A N -0.119 122.709 122.820 0.013 0.000 2.302 687 A HA 0.523 4.850 4.320 0.012 0.000 0.219 687 A C 1.964 179.558 177.584 0.016 0.000 1.243 687 A CA 0.824 52.870 52.037 0.015 0.000 0.856 687 A CB -0.833 18.178 19.000 0.019 0.000 0.893 687 A HN 1.693 nan 8.150 nan 0.000 0.491 688 G N -1.940 106.868 108.800 0.013 0.000 2.175 688 G HA2 -0.068 3.900 3.960 0.012 0.000 0.244 688 G HA3 -0.068 3.900 3.960 0.012 0.000 0.244 688 G C 0.731 175.640 174.900 0.016 0.000 0.982 688 G CA 0.259 45.367 45.100 0.013 0.000 0.641 688 G HN 1.361 nan 8.290 nan 0.000 0.527 689 G N -1.140 107.671 108.800 0.018 0.000 2.547 689 G HA2 0.648 4.615 3.960 0.012 0.000 0.291 689 G HA3 0.648 4.615 3.960 0.012 0.000 0.291 689 G C -0.362 174.534 174.900 -0.006 0.000 1.211 689 G CA 0.526 45.641 45.100 0.025 0.000 0.950 689 G HN 0.743 nan 8.290 nan 0.000 0.504 690 T N 0.241 114.784 114.554 -0.018 0.000 2.991 690 T HA 0.460 4.817 4.350 0.012 0.000 0.303 690 T C -0.509 174.087 174.700 -0.173 0.000 1.015 690 T CA -0.098 61.909 62.100 -0.154 0.000 1.007 690 T CB 1.173 69.905 68.868 -0.227 0.000 1.034 690 T HN 0.371 nan 8.240 nan 0.000 0.446 691 I N 3.327 123.756 120.570 -0.235 0.000 2.406 691 I HA 0.482 4.659 4.170 0.012 0.000 0.290 691 I C -0.935 175.008 176.117 -0.290 0.000 0.999 691 I CA -0.950 60.264 61.300 -0.144 0.000 1.124 691 I CB 1.231 39.194 38.000 -0.062 0.000 1.289 691 I HN 0.583 nan 8.210 nan 0.000 0.441 692 Y N 2.708 122.956 120.300 -0.086 0.000 2.496 692 Y HA 0.645 5.203 4.550 0.013 0.000 0.331 692 Y C 1.270 177.088 175.900 -0.136 0.000 1.140 692 Y CA -0.271 57.777 58.100 -0.087 0.000 1.166 692 Y CB 1.826 40.259 38.460 -0.045 0.000 1.249 692 Y HN 0.757 nan 8.280 nan 0.000 0.479 693 G N 0.366 109.199 108.800 0.055 0.000 2.179 693 G HA2 -0.212 3.755 3.960 0.012 0.000 0.220 693 G HA3 -0.212 3.755 3.960 0.012 0.000 0.220 693 G C -0.401 174.430 174.900 -0.115 0.000 0.990 693 G CA -0.409 44.689 45.100 -0.004 0.000 0.646 693 G HN 0.452 nan 8.290 nan 0.000 0.517 694 L N 1.312 122.430 121.223 -0.175 0.000 2.439 694 L HA 0.691 5.038 4.340 0.012 0.000 0.261 694 L C 1.150 177.956 176.870 -0.107 0.000 1.153 694 L CA 0.019 54.729 54.840 -0.217 0.000 0.808 694 L CB 1.410 43.337 42.059 -0.220 0.000 1.126 694 L HN 0.432 nan 8.230 nan 0.000 0.460 695 S N -0.589 115.058 115.700 -0.089 0.000 2.751 695 S HA 0.461 4.938 4.470 0.012 0.000 0.310 695 S C -0.223 174.370 174.600 -0.011 0.000 1.128 695 S CA -0.985 57.189 58.200 -0.044 0.000 0.931 695 S CB 1.868 65.037 63.200 -0.052 0.000 1.177 695 S HN 0.495 nan 8.310 nan 0.000 0.530 699 N N 3.951 122.759 118.700 0.180 0.000 2.402 699 N HA 0.180 4.927 4.740 0.012 0.000 0.259 699 N C 0.939 176.520 175.510 0.118 0.000 1.167 699 N CA -0.193 52.923 53.050 0.109 0.000 0.949 699 N CB 0.683 39.207 38.487 0.061 0.000 1.212 699 N HN 0.620 nan 8.380 nan 0.000 0.493 700 I N 1.914 122.542 120.570 0.097 0.000 2.315 700 I HA -0.179 3.998 4.170 0.012 0.000 0.248 700 I C 1.218 177.375 176.117 0.067 0.000 1.117 700 I CA 0.731 62.086 61.300 0.092 0.000 1.404 700 I CB -0.630 37.404 38.000 0.056 0.000 1.071 700 I HN 0.411 nan 8.210 nan 0.000 0.419 701 D N 0.947 121.374 120.400 0.044 0.000 2.123 701 D HA -0.233 4.414 4.640 0.012 0.000 0.196 701 D C 2.102 178.415 176.300 0.021 0.000 0.992 701 D CA 1.286 55.301 54.000 0.026 0.000 0.833 701 D CB -0.148 40.661 40.800 0.015 0.000 0.954 701 D HN 0.460 nan 8.370 nan 0.000 0.455 702 E N 0.223 120.434 120.200 0.018 0.000 2.072 702 E HA -0.103 4.254 4.350 0.012 0.000 0.191 702 E C 2.013 178.614 176.600 0.001 0.000 0.985 702 E CA 0.789 57.184 56.400 -0.009 0.000 0.801 702 E CB 0.035 29.712 29.700 -0.038 0.000 0.750 702 E HN 0.160 nan 8.360 nan 0.000 0.452 703 A N 1.240 124.100 122.820 0.068 0.000 1.908 703 A HA -0.235 4.092 4.320 0.012 0.000 0.218 703 A C 1.847 179.495 177.584 0.106 0.000 1.181 703 A CA 1.728 53.861 52.037 0.160 0.000 0.627 703 A CB -0.523 18.696 19.000 0.365 0.000 0.818 703 A HN 0.310 nan 8.150 nan 0.000 0.445 704 E N -0.548 119.692 120.200 0.066 0.000 2.409 704 E HA -0.089 4.268 4.350 0.012 0.000 0.198 704 E C 1.408 178.022 176.600 0.024 0.000 1.024 704 E CA 0.752 57.175 56.400 0.039 0.000 0.861 704 E CB -0.019 29.695 29.700 0.024 0.000 0.788 704 E HN 0.560 nan 8.360 nan 0.000 0.521 705 K N 0.256 120.665 120.400 0.015 0.000 2.404 705 K HA 0.133 4.460 4.320 0.012 0.000 0.194 705 K C 0.133 176.733 176.600 -0.001 0.000 1.023 705 K CA -0.123 56.165 56.287 0.002 0.000 1.094 705 K CB 0.351 32.845 32.500 -0.009 0.000 0.841 705 K HN 0.060 nan 8.250 nan 0.000 0.523 706 L N 2.917 124.146 121.223 0.009 0.000 2.456 706 L HA 0.079 4.426 4.340 0.012 0.000 0.272 706 L C -1.789 175.092 176.870 0.018 0.000 1.189 706 L CA -1.555 53.289 54.840 0.007 0.000 0.846 706 L CB 0.202 42.277 42.059 0.026 0.000 1.111 706 L HN -0.114 nan 8.230 nan 0.000 0.475 707 P HA 0.203 nan 4.420 nan 0.000 0.220 707 P C -0.409 176.909 177.300 0.030 0.000 1.778 707 P CA 0.255 63.365 63.100 0.017 0.000 0.912 707 P CB -0.284 31.422 31.700 0.010 0.000 1.861 708 I N 1.110 121.705 120.570 0.042 0.000 2.336 708 I HA 0.219 4.396 4.170 0.012 0.000 0.292 708 I C 1.366 177.511 176.117 0.047 0.000 0.991 708 I CA -0.488 60.846 61.300 0.056 0.000 1.227 708 I CB 1.889 39.940 38.000 0.085 0.000 1.366 708 I HN -0.099 nan 8.210 nan 0.000 0.466 709 K N 3.832 124.259 120.400 0.045 0.000 2.335 709 K HA 0.218 4.545 4.320 0.012 0.000 0.195 709 K C 0.977 177.604 176.600 0.045 0.000 1.058 709 K CA 0.016 56.326 56.287 0.039 0.000 0.988 709 K CB 0.583 33.103 32.500 0.033 0.000 0.880 709 K HN 0.756 nan 8.250 nan 0.000 0.513 710 G N 0.979 109.813 108.800 0.056 0.000 2.702 710 G HA2 0.560 4.527 3.960 0.012 0.000 0.254 710 G HA3 0.560 4.527 3.960 0.012 0.000 0.254 710 G C -1.133 173.820 174.900 0.088 0.000 1.380 710 G CA -0.597 44.543 45.100 0.066 0.000 1.042 710 G HN 0.168 nan 8.290 nan 0.000 0.557 711 A N -0.551 122.338 122.820 0.115 0.000 2.309 711 A HA 0.674 5.001 4.320 0.012 0.000 0.298 711 A C -0.565 177.121 177.584 0.171 0.000 1.165 711 A CA -0.319 51.829 52.037 0.186 0.000 0.821 711 A CB 0.420 19.571 19.000 0.252 0.000 1.102 711 A HN 0.392 nan 8.150 nan 0.000 0.500 712 I N 1.840 122.530 120.570 0.200 0.000 2.533 712 I HA 0.386 4.563 4.170 0.012 0.000 0.290 712 I C -0.332 175.908 176.117 0.204 0.000 1.056 712 I CA -0.055 61.342 61.300 0.162 0.000 1.057 712 I CB 1.996 40.081 38.000 0.141 0.000 1.240 712 I HN 0.576 nan 8.210 nan 0.000 0.423 713 T N 5.106 119.746 114.554 0.144 0.000 2.807 713 T HA 0.504 4.861 4.350 0.012 0.000 0.279 713 T C -0.183 174.558 174.700 0.068 0.000 0.993 713 T CA -0.448 61.726 62.100 0.123 0.000 0.970 713 T CB 2.177 71.077 68.868 0.053 0.000 0.950 713 T HN 0.208 nan 8.240 nan 0.000 0.441 714 V N 5.338 125.267 119.914 0.026 0.000 2.364 714 V HA 0.486 4.613 4.120 0.012 0.000 0.272 714 V C -0.230 175.968 176.094 0.175 0.000 1.036 714 V CA -0.547 61.793 62.300 0.067 0.000 0.880 714 V CB 0.596 32.337 31.823 -0.137 0.000 0.991 714 V HN 0.698 nan 8.190 nan 0.000 0.460 715 L N 7.311 128.616 121.223 0.136 0.000 2.381 715 L HA 0.585 4.932 4.340 0.012 0.000 0.268 715 L C -2.397 174.163 176.870 -0.517 0.000 0.997 715 L CA -2.022 52.767 54.840 -0.085 0.000 0.818 715 L CB 3.261 45.270 42.059 -0.083 0.000 1.310 715 L HN 0.392 nan 8.230 nan 0.000 0.416 716 P HA 0.126 nan 4.420 nan 0.000 0.271 716 P C -1.107 175.881 177.300 -0.521 0.000 1.218 716 P CA -0.112 62.173 63.100 -1.359 0.000 0.780 716 P CB 1.235 32.288 31.700 -1.077 0.000 0.901 717 V N 0.421 120.129 119.914 -0.344 0.000 2.841 717 V HA 0.432 4.559 4.120 0.012 0.000 0.310 717 V C 0.688 176.801 176.094 0.032 0.000 1.090 717 V CA -0.673 61.563 62.300 -0.108 0.000 0.930 717 V CB 1.614 33.426 31.823 -0.018 0.000 1.014 717 V HN 0.378 nan 8.190 nan 0.000 0.425 718 V N 0.316 120.285 119.914 0.092 0.000 3.661 718 V HA 0.479 4.606 4.120 0.012 0.000 0.271 718 V C 0.474 176.707 176.094 0.232 0.000 1.315 718 V CA 0.497 62.908 62.300 0.184 0.000 1.072 718 V CB -0.772 31.098 31.823 0.079 0.000 0.830 718 V HN 0.957 nan 8.190 nan 0.000 0.443 719 Q N 0.180 120.099 119.800 0.199 0.000 2.340 719 Q HA 0.839 5.186 4.340 0.012 0.000 0.276 719 Q C -1.180 174.937 176.000 0.195 0.000 1.048 719 Q CA -0.072 55.823 55.803 0.152 0.000 0.832 719 Q CB 2.686 31.458 28.738 0.057 0.000 1.373 719 Q HN 0.504 nan 8.270 nan 0.000 0.409 720 A N 0.896 123.861 122.820 0.241 0.000 2.515 720 A HA 0.896 5.223 4.320 0.012 0.000 0.298 720 A C -0.615 177.056 177.584 0.145 0.000 1.059 720 A CA -0.459 51.728 52.037 0.251 0.000 0.698 720 A CB 1.811 21.082 19.000 0.452 0.000 1.289 720 A HN 0.685 nan 8.150 nan 0.000 0.404 721 T N -2.111 112.346 114.554 -0.161 0.000 2.773 721 T HA 0.667 5.024 4.350 0.012 0.000 0.278 721 T C 1.257 175.316 174.700 -1.067 0.000 1.011 721 T CA 0.174 61.835 62.100 -0.730 0.000 1.014 721 T CB 1.132 69.729 68.868 -0.452 0.000 1.293 721 T HN 1.763 nan 8.240 nan 0.000 0.554 722 A N 0.458 122.322 122.820 -1.593 0.000 2.032 722 A HA 0.049 4.376 4.320 0.012 0.000 0.221 722 A C 1.983 179.376 177.584 -0.318 0.000 1.165 722 A CA 2.294 53.775 52.037 -0.926 0.000 0.645 722 A CB -1.351 17.136 19.000 -0.856 0.000 0.807 722 A HN 1.403 nan 8.150 nan 0.000 0.453 723 T N -4.562 109.819 114.554 -0.288 0.000 3.192 723 T HA 0.416 4.773 4.350 0.012 0.000 0.295 723 T C 0.116 174.750 174.700 -0.109 0.000 0.947 723 T CA 0.627 62.641 62.100 -0.144 0.000 0.916 723 T CB -0.482 68.311 68.868 -0.125 0.000 1.169 723 T HN 0.966 nan 8.240 nan 0.000 0.540 724 S N 1.278 116.905 115.700 -0.123 0.000 2.579 724 S HA 0.844 5.321 4.470 0.012 0.000 0.272 724 S C -0.954 173.617 174.600 -0.050 0.000 1.141 724 S CA -1.077 57.074 58.200 -0.082 0.000 0.843 724 S CB 1.885 65.030 63.200 -0.090 0.000 1.122 724 S HN 0.767 nan 8.310 nan 0.000 0.468 725 I N -1.146 119.400 120.570 -0.040 0.000 3.074 725 I HA 0.810 4.987 4.170 0.012 0.000 0.310 725 I C -1.852 174.242 176.117 -0.037 0.000 1.153 725 I CA -1.441 59.852 61.300 -0.011 0.000 0.993 725 I CB 1.915 39.914 38.000 -0.002 0.000 1.237 725 I HN 0.629 nan 8.210 nan 0.000 0.443 726 L N 4.049 125.264 121.223 -0.014 0.000 2.319 726 L HA 0.608 4.955 4.340 0.012 0.000 0.281 726 L C -1.026 175.816 176.870 -0.047 0.000 1.005 726 L CA -0.463 54.357 54.840 -0.034 0.000 0.828 726 L CB 1.578 43.630 42.059 -0.011 0.000 1.227 726 L HN 0.497 nan 8.230 nan 0.000 0.415 727 V N 7.865 127.729 119.914 -0.083 0.000 2.370 727 V HA 0.522 4.649 4.120 0.012 0.000 0.279 727 V C -1.995 174.052 176.094 -0.079 0.000 1.029 727 V CA -1.330 60.907 62.300 -0.106 0.000 0.870 727 V CB 1.343 33.086 31.823 -0.133 0.000 0.984 727 V HN 0.710 nan 8.190 nan 0.000 0.451 728 P HA 0.272 nan 4.420 nan 0.000 0.277 728 P C -0.213 177.059 177.300 -0.047 0.000 1.240 728 P CA -0.286 62.782 63.100 -0.053 0.000 0.798 728 P CB 1.565 33.233 31.700 -0.053 0.000 0.979 729 D N -0.424 119.961 120.400 -0.026 0.000 2.234 729 D HA -0.027 4.620 4.640 0.012 0.000 0.205 729 D C 0.373 176.663 176.300 -0.017 0.000 0.962 729 D CA 1.123 55.114 54.000 -0.015 0.000 0.855 729 D CB -0.154 40.642 40.800 -0.007 0.000 0.951 729 D HN 0.369 nan 8.370 nan 0.000 0.500 730 N N 1.905 120.593 118.700 -0.019 0.000 2.415 730 N HA 0.117 4.864 4.740 0.012 0.000 0.246 730 N C -0.544 174.951 175.510 -0.025 0.000 1.078 730 N CA 0.102 53.143 53.050 -0.014 0.000 0.942 730 N CB 0.873 39.356 38.487 -0.006 0.000 1.140 730 N HN 0.175 nan 8.380 nan 0.000 0.501 731 Q N 2.787 122.576 119.800 -0.019 0.000 2.330 731 Q HA 0.422 4.769 4.340 0.012 0.000 0.269 731 Q C -2.388 173.628 176.000 0.026 0.000 1.022 731 Q CA -1.725 54.062 55.803 -0.027 0.000 0.796 731 Q CB 2.664 31.381 28.738 -0.035 0.000 1.271 731 Q HN 0.389 nan 8.270 nan 0.000 0.450 732 P HA 0.001 nan 4.420 nan 0.000 0.279 732 P C -1.023 176.356 177.300 0.133 0.000 1.252 732 P CA -0.507 62.653 63.100 0.100 0.000 0.811 732 P CB 0.895 32.673 31.700 0.129 0.000 1.035 733 Q N 1.030 120.858 119.800 0.047 0.000 2.311 733 Q HA 0.165 4.512 4.340 0.012 0.000 0.272 733 Q C -0.835 175.120 176.000 -0.076 0.000 1.012 733 Q CA -0.407 55.393 55.803 -0.004 0.000 0.891 733 Q CB 0.267 28.984 28.738 -0.035 0.000 1.201 733 Q HN 0.330 nan 8.270 nan 0.000 0.391 734 L N 3.946 125.088 121.223 -0.134 0.000 2.292 734 L HA 0.646 4.993 4.340 0.012 0.000 0.284 734 L C -1.206 175.466 176.870 -0.330 0.000 1.065 734 L CA 0.237 54.867 54.840 -0.350 0.000 0.806 734 L CB 1.173 42.966 42.059 -0.443 0.000 1.175 734 L HN 0.707 nan 8.230 nan 0.000 0.431 735 A N 3.878 126.415 122.820 -0.472 0.000 2.454 735 A HA 0.920 5.247 4.320 0.012 0.000 0.302 735 A C -0.938 176.347 177.584 -0.499 0.000 1.079 735 A CA -0.444 51.213 52.037 -0.633 0.000 0.731 735 A CB 0.552 18.773 19.000 -1.298 0.000 1.299 735 A HN 0.721 nan 8.150 nan 0.000 0.413 736 F N -0.746 119.253 119.950 0.082 0.000 2.183 736 F HA -0.199 4.329 4.527 0.003 0.000 0.318 736 F C 0.638 176.529 175.800 0.152 0.000 0.695 736 F CA 0.528 58.574 58.000 0.077 0.000 0.912 736 F CB -1.060 37.950 39.000 0.017 0.000 4.135 736 F HN 0.637 nan 8.300 nan 0.000 0.137 737 N N -1.247 117.553 118.700 0.165 0.000 2.160 737 N HA 0.212 4.959 4.740 0.012 0.000 0.226 737 N C 0.891 176.088 175.510 -0.523 0.000 1.256 737 N CA 0.524 53.409 53.050 -0.276 0.000 0.890 737 N CB 0.478 38.837 38.487 -0.213 0.000 1.116 737 N HN 0.630 nan 8.380 nan 0.000 0.517 738 S N 0.041 115.628 115.700 -0.188 0.000 2.603 738 S HA -0.078 4.399 4.470 0.012 0.000 0.229 738 S C 1.284 175.804 174.600 -0.134 0.000 0.972 738 S CA -0.009 58.102 58.200 -0.150 0.000 0.935 738 S CB -0.587 62.604 63.200 -0.015 0.000 0.769 738 S HN 0.565 nan 8.310 nan 0.000 0.536 739 W N 1.251 122.523 121.300 -0.045 0.000 2.905 739 W HA 0.300 4.964 4.660 0.006 0.000 0.251 739 W C 0.914 177.423 176.519 -0.018 0.000 1.305 739 W CA 0.186 57.502 57.345 -0.048 0.000 1.465 739 W CB -0.591 28.820 29.460 -0.083 0.000 1.122 739 W HN 0.384 nan 8.180 nan 0.000 0.659 740 E N 1.544 121.305 120.200 -0.733 0.000 2.072 740 E HA -0.124 4.233 4.350 0.012 0.000 0.191 740 E C 2.615 179.094 176.600 -0.202 0.000 0.985 740 E CA 1.531 57.530 56.400 -0.669 0.000 0.801 740 E CB -0.259 28.951 29.700 -0.816 0.000 0.750 740 E HN 0.230 nan 8.360 nan 0.000 0.452 741 A N 1.722 124.450 122.820 -0.154 0.000 1.908 741 A HA -0.157 4.170 4.320 0.012 0.000 0.218 741 A C 2.423 180.010 177.584 0.005 0.000 1.181 741 A CA 1.786 53.785 52.037 -0.064 0.000 0.627 741 A CB -0.683 18.281 19.000 -0.060 0.000 0.818 741 A HN 0.294 nan 8.150 nan 0.000 0.445 742 A N -0.185 122.662 122.820 0.045 0.000 1.902 742 A HA 0.145 4.472 4.320 0.012 0.000 0.217 742 A C 2.519 180.181 177.584 0.130 0.000 1.181 742 A CA 2.188 54.280 52.037 0.091 0.000 0.623 742 A CB -1.042 18.030 19.000 0.120 0.000 0.818 742 A HN 1.087 nan 8.150 nan 0.000 0.443 743 A N -1.032 121.907 122.820 0.198 0.000 1.902 743 A HA -0.159 4.168 4.320 0.012 0.000 0.217 743 A C 2.310 179.983 177.584 0.148 0.000 1.181 743 A CA 1.686 53.865 52.037 0.237 0.000 0.623 743 A CB -1.246 18.022 19.000 0.446 0.000 0.818 743 A HN 0.607 nan 8.150 nan 0.000 0.443 744 C N -1.073 118.284 119.300 0.094 0.000 2.446 744 C HA 0.081 4.548 4.460 0.012 0.000 0.277 744 C C 3.319 178.342 174.990 0.055 0.000 1.275 744 C CA 0.763 59.815 59.018 0.058 0.000 1.727 744 C CB -1.309 26.441 27.740 0.017 0.000 2.010 744 C HN 0.704 nan 8.230 nan 0.000 0.486 745 A N 0.453 123.305 122.820 0.053 0.000 1.930 745 A HA 0.103 4.430 4.320 0.012 0.000 0.217 745 A C 2.336 179.960 177.584 0.067 0.000 1.175 745 A CA 1.953 54.021 52.037 0.052 0.000 0.627 745 A CB -0.785 18.242 19.000 0.045 0.000 0.815 745 A HN 0.567 nan 8.150 nan 0.000 0.443 746 A N -0.189 122.682 122.820 0.084 0.000 1.930 746 A HA -0.152 4.175 4.320 0.012 0.000 0.217 746 A C 1.807 179.440 177.584 0.081 0.000 1.175 746 A CA 1.993 54.084 52.037 0.090 0.000 0.627 746 A CB -0.635 18.428 19.000 0.105 0.000 0.815 746 A HN 0.519 nan 8.150 nan 0.000 0.443 747 D N -0.425 120.024 120.400 0.082 0.000 2.178 747 D HA -0.119 4.528 4.640 0.012 0.000 0.201 747 D C 1.712 178.047 176.300 0.058 0.000 0.980 747 D CA 1.911 55.955 54.000 0.072 0.000 0.842 747 D CB 0.007 40.851 40.800 0.073 0.000 0.948 747 D HN 0.488 nan 8.370 nan 0.000 0.472 748 T N -1.883 112.703 114.554 0.053 0.000 3.176 748 T HA 0.203 4.560 4.350 0.012 0.000 0.263 748 T C 0.434 175.162 174.700 0.046 0.000 1.021 748 T CA -0.633 61.494 62.100 0.044 0.000 0.905 748 T CB -0.129 68.761 68.868 0.036 0.000 1.057 748 T HN -0.033 nan 8.240 nan 0.000 0.558 749 L N 2.808 124.063 121.223 0.054 0.000 2.418 749 L HA 0.304 4.651 4.340 0.012 0.000 0.274 749 L C 0.744 177.646 176.870 0.052 0.000 1.135 749 L CA 0.496 55.371 54.840 0.058 0.000 0.870 749 L CB 0.244 42.345 42.059 0.070 0.000 1.154 749 L HN 0.122 nan 8.230 nan 0.000 0.462 750 E N 1.837 122.066 120.200 0.048 0.000 2.498 750 E HA 0.031 4.388 4.350 0.012 0.000 0.203 750 E C 1.491 178.117 176.600 0.043 0.000 1.013 750 E CA 0.754 57.178 56.400 0.042 0.000 0.927 750 E CB 0.435 30.156 29.700 0.035 0.000 1.012 750 E HN 0.846 nan 8.360 nan 0.000 0.482 751 S N 0.384 116.115 115.700 0.052 0.000 2.470 751 S HA -0.106 4.371 4.470 0.012 0.000 0.225 751 S C 1.426 176.056 174.600 0.049 0.000 1.006 751 S CA 0.865 59.097 58.200 0.054 0.000 0.934 751 S CB 0.254 63.496 63.200 0.070 0.000 0.778 751 S HN 0.138 nan 8.310 nan 0.000 0.517 752 Q N -0.178 119.651 119.800 0.049 0.000 2.360 752 Q HA -0.200 4.147 4.340 0.012 0.000 0.192 752 Q C -0.619 175.403 176.000 0.037 0.000 0.615 752 Q CA 1.349 57.174 55.803 0.037 0.000 1.355 752 Q CB -1.896 26.857 28.738 0.025 0.000 1.324 752 Q HN 0.802 nan 8.270 nan 0.000 0.885 753 Q N 0.170 120.009 119.800 0.066 0.000 2.372 753 Q HA 0.482 4.829 4.340 0.012 0.000 0.273 753 Q C -0.946 175.150 176.000 0.159 0.000 1.078 753 Q CA -0.404 55.449 55.803 0.084 0.000 0.806 753 Q CB 2.155 30.950 28.738 0.096 0.000 1.332 753 Q HN 0.165 nan 8.270 nan 0.000 0.435 754 T N 4.416 119.091 114.554 0.201 0.000 2.888 754 T HA 0.185 4.542 4.350 0.012 0.000 0.301 754 T C -2.174 172.830 174.700 0.506 0.000 1.001 754 T CA -0.741 61.547 62.100 0.312 0.000 1.147 754 T CB 0.207 69.288 68.868 0.354 0.000 0.931 754 T HN 0.312 nan 8.240 nan 0.000 0.541 755 P HA 0.148 nan 4.420 nan 0.000 0.274 755 P C -0.534 176.850 177.300 0.140 0.000 1.231 755 P CA -0.594 62.662 63.100 0.260 0.000 0.790 755 P CB 0.447 32.221 31.700 0.123 0.000 0.951 756 F N 4.471 124.209 119.950 -0.353 0.000 2.605 756 F HA 0.439 4.973 4.527 0.012 0.000 0.352 756 F C -0.528 175.034 175.800 -0.396 0.000 1.236 756 F CA -0.161 57.327 58.000 -0.854 0.000 1.267 756 F CB -0.817 37.482 39.000 -1.169 0.000 1.632 756 F HN 0.164 nan 8.300 nan 0.000 0.639 760 T N 1.936 116.479 114.554 -0.019 0.000 2.893 760 T HA 0.929 5.286 4.350 0.012 0.000 0.293 760 T C -0.342 174.333 174.700 -0.043 0.000 1.027 760 T CA 0.462 62.548 62.100 -0.023 0.000 0.988 760 T CB 1.720 70.578 68.868 -0.017 0.000 1.043 760 T HN 2.179 nan 8.240 nan 0.000 0.461 761 G N 1.323 110.082 108.800 -0.068 0.000 2.337 761 G HA2 0.539 4.506 3.960 0.012 0.000 0.310 761 G HA3 0.539 4.506 3.960 0.012 0.000 0.310 761 G C -0.943 173.863 174.900 -0.157 0.000 1.534 761 G CA -0.192 44.853 45.100 -0.091 0.000 0.982 761 G HN 0.995 nan 8.290 nan 0.000 0.672 762 A N -0.477 122.245 122.820 -0.164 0.000 2.286 762 A HA 0.887 5.214 4.320 0.012 0.000 0.286 762 A C 0.038 177.515 177.584 -0.178 0.000 1.097 762 A CA -0.462 51.441 52.037 -0.223 0.000 0.821 762 A CB 1.405 20.296 19.000 -0.182 0.000 1.076 762 A HN 1.750 nan 8.150 nan 0.000 0.490 763 V N 1.480 121.275 119.914 -0.198 0.000 2.540 763 V HA 0.580 4.707 4.120 0.012 0.000 0.302 763 V C -0.969 175.058 176.094 -0.112 0.000 1.035 763 V CA -0.468 61.749 62.300 -0.137 0.000 0.873 763 V CB 1.517 33.261 31.823 -0.131 0.000 0.992 763 V HN 1.077 nan 8.190 nan 0.000 0.428 764 E N 2.097 122.249 120.200 -0.079 0.000 2.274 764 E HA 0.577 4.934 4.350 0.012 0.000 0.269 764 E C -0.355 176.218 176.600 -0.045 0.000 0.891 764 E CA -0.773 55.590 56.400 -0.061 0.000 0.784 764 E CB 1.528 31.194 29.700 -0.058 0.000 1.225 764 E HN 0.436 nan 8.360 nan 0.000 0.412 765 S N 2.616 118.294 115.700 -0.037 0.000 3.447 765 S HA -0.079 4.398 4.470 0.012 0.000 0.371 765 S C 1.231 175.816 174.600 -0.025 0.000 0.951 765 S CA 0.979 59.163 58.200 -0.027 0.000 1.269 765 S CB -1.779 61.407 63.200 -0.024 0.000 0.919 765 S HN 1.927 nan 8.310 nan 0.000 0.516 766 G N -0.160 108.623 108.800 -0.027 0.000 2.166 766 G HA2 -0.333 3.634 3.960 0.012 0.000 0.260 766 G HA3 -0.333 3.634 3.960 0.012 0.000 0.260 766 G C -0.169 174.715 174.900 -0.026 0.000 0.986 766 G CA 0.388 45.474 45.100 -0.023 0.000 0.683 766 G HN 0.674 nan 8.290 nan 0.000 0.527 767 N N -0.890 117.790 118.700 -0.034 0.000 2.265 767 N HA 0.655 5.402 4.740 0.012 0.000 0.300 767 N C -0.332 175.150 175.510 -0.047 0.000 1.148 767 N CA -0.734 52.294 53.050 -0.035 0.000 0.772 767 N CB 1.424 39.892 38.487 -0.032 0.000 1.434 767 N HN 0.044 nan 8.380 nan 0.000 0.481 768 L N 1.112 122.307 121.223 -0.046 0.000 2.367 768 L HA 0.222 4.569 4.340 0.012 0.000 0.275 768 L C 0.913 177.750 176.870 -0.055 0.000 1.129 768 L CA 0.371 55.177 54.840 -0.057 0.000 0.839 768 L CB 0.383 42.412 42.059 -0.049 0.000 1.133 768 L HN 0.429 nan 8.230 nan 0.000 0.453 769 S N 4.570 120.230 115.700 -0.066 0.000 2.572 769 S HA 0.142 4.620 4.470 0.012 0.000 0.267 769 S C -2.135 172.435 174.600 -0.051 0.000 1.361 769 S CA -0.709 57.455 58.200 -0.060 0.000 1.009 769 S CB -0.021 63.136 63.200 -0.071 0.000 0.888 769 S HN 0.457 nan 8.310 nan 0.000 0.553 770 P HA 0.037 nan 4.420 nan 0.000 0.269 770 P C -0.453 176.822 177.300 -0.041 0.000 1.209 770 P CA -0.299 62.778 63.100 -0.039 0.000 0.776 770 P CB 0.317 31.997 31.700 -0.034 0.000 0.876 771 N N 2.162 120.840 118.700 -0.036 0.000 2.524 771 N HA 0.142 4.889 4.740 0.012 0.000 0.283 771 N C 0.426 175.917 175.510 -0.031 0.000 1.142 771 N CA -0.322 52.707 53.050 -0.035 0.000 0.984 771 N CB 0.859 39.328 38.487 -0.029 0.000 1.155 771 N HN 0.273 nan 8.380 nan 0.000 0.467 772 L N 2.070 123.275 121.223 -0.030 0.000 2.445 772 L HA 0.211 4.558 4.340 0.012 0.000 0.207 772 L C 1.236 178.096 176.870 -0.016 0.000 1.053 772 L CA 0.434 55.258 54.840 -0.026 0.000 0.841 772 L CB 0.188 42.226 42.059 -0.035 0.000 1.074 772 L HN 0.513 nan 8.230 nan 0.000 0.479 773 L N -0.742 120.475 121.223 -0.009 0.000 3.066 773 L HA 0.329 4.676 4.340 0.012 0.000 0.265 773 L C 1.929 178.800 176.870 0.001 0.000 1.232 773 L CA -0.143 54.698 54.840 0.001 0.000 1.031 773 L CB 0.416 42.484 42.059 0.015 0.000 1.379 773 L HN 0.055 nan 8.230 nan 0.000 0.563 774 A N 0.170 122.986 122.820 -0.006 0.000 1.908 774 A HA -0.139 4.188 4.320 0.012 0.000 0.218 774 A C 2.213 179.796 177.584 -0.003 0.000 1.181 774 A CA 1.826 53.859 52.037 -0.007 0.000 0.627 774 A CB -0.409 18.583 19.000 -0.013 0.000 0.818 774 A HN 0.178 nan 8.150 nan 0.000 0.445 775 V N 0.187 120.099 119.914 -0.002 0.000 2.295 775 V HA -0.285 3.842 4.120 0.012 0.000 0.246 775 V C 2.728 178.826 176.094 0.006 0.000 1.049 775 V CA 2.127 64.428 62.300 0.000 0.000 1.024 775 V CB -0.749 31.073 31.823 -0.001 0.000 0.648 775 V HN 0.593 nan 8.190 nan 0.000 0.447 776 Q N -0.093 119.713 119.800 0.010 0.000 2.124 776 Q HA -0.238 4.109 4.340 0.012 0.000 0.202 776 Q C 2.253 178.266 176.000 0.022 0.000 0.977 776 Q CA 1.475 57.288 55.803 0.017 0.000 0.850 776 Q CB -0.285 28.465 28.738 0.020 0.000 0.901 776 Q HN 0.632 nan 8.270 nan 0.000 0.429 777 K N 0.168 120.579 120.400 0.018 0.000 2.155 777 K HA -0.082 4.245 4.320 0.012 0.000 0.203 777 K C 2.214 178.826 176.600 0.021 0.000 1.052 777 K CA 0.609 56.908 56.287 0.021 0.000 0.948 777 K CB 0.107 32.615 32.500 0.012 0.000 0.728 777 K HN 0.106 nan 8.250 nan 0.000 0.448 778 Q N 0.819 120.625 119.800 0.012 0.000 2.020 778 Q HA -0.127 4.220 4.340 0.012 0.000 0.202 778 Q C 2.259 178.269 176.000 0.018 0.000 0.982 778 Q CA 1.432 57.240 55.803 0.009 0.000 0.838 778 Q CB -0.242 28.496 28.738 0.000 0.000 0.899 778 Q HN 0.353 nan 8.270 nan 0.000 0.423 779 L N -0.131 121.103 121.223 0.019 0.000 2.093 779 L HA -0.148 4.199 4.340 0.012 0.000 0.208 779 L C 2.192 179.081 176.870 0.032 0.000 1.085 779 L CA 0.866 55.719 54.840 0.022 0.000 0.755 779 L CB -0.159 41.912 42.059 0.019 0.000 0.904 779 L HN 0.150 nan 8.230 nan 0.000 0.435 780 L N -2.269 118.978 121.223 0.040 0.000 2.590 780 L HA 0.067 4.414 4.340 0.012 0.000 0.227 780 L C 1.478 178.395 176.870 0.078 0.000 1.099 780 L CA -0.180 54.692 54.840 0.053 0.000 0.872 780 L CB 0.611 42.700 42.059 0.050 0.000 1.088 780 L HN -0.003 nan 8.230 nan 0.000 0.479 781 V N -1.446 118.518 119.914 0.083 0.000 3.278 781 V HA 0.237 4.364 4.120 0.012 0.000 0.215 781 V C 2.144 178.327 176.094 0.149 0.000 1.287 781 V CA 0.943 63.328 62.300 0.142 0.000 1.302 781 V CB 0.082 31.974 31.823 0.115 0.000 1.228 781 V HN 0.165 nan 8.190 nan 0.000 0.523 782 A N 0.142 123.014 122.820 0.087 0.000 1.872 782 A HA -0.072 4.255 4.320 0.012 0.000 0.214 782 A C 2.155 179.749 177.584 0.017 0.000 1.187 782 A CA 1.383 53.452 52.037 0.053 0.000 0.614 782 A CB -0.346 18.653 19.000 -0.001 0.000 0.826 782 A HN 0.360 nan 8.150 nan 0.000 0.442 783 K N -0.320 120.089 120.400 0.014 0.000 2.026 783 K HA -0.086 4.241 4.320 0.012 0.000 0.208 783 K C -0.455 176.152 176.600 0.012 0.000 1.048 783 K CA 1.638 57.928 56.287 0.006 0.000 0.929 783 K CB -1.605 30.899 32.500 0.007 0.000 0.713 783 K HN 0.429 nan 8.250 nan 0.000 0.439 784 P HA -0.058 nan 4.420 nan 0.000 0.220 784 P C 0.886 178.184 177.300 -0.003 0.000 1.148 784 P CA 1.176 64.286 63.100 0.017 0.000 0.803 784 P CB -0.004 31.713 31.700 0.030 0.000 0.782 785 A N -0.350 122.467 122.820 -0.006 0.000 2.208 785 A HA 0.400 4.727 4.320 0.012 0.000 0.209 785 A C 1.594 179.150 177.584 -0.047 0.000 1.161 785 A CA 0.751 52.739 52.037 -0.082 0.000 0.782 785 A CB -1.280 17.643 19.000 -0.129 0.000 0.816 785 A HN 0.252 nan 8.150 nan 0.000 0.477 786 G N -0.765 108.026 108.800 -0.015 0.000 2.225 786 G HA2 -0.212 3.755 3.960 0.012 0.000 0.264 786 G HA3 -0.212 3.755 3.960 0.012 0.000 0.264 786 G C -0.062 174.823 174.900 -0.024 0.000 1.060 786 G CA 0.532 45.641 45.100 0.014 0.000 0.833 786 G HN 1.003 nan 8.290 nan 0.000 0.498 787 I N -0.100 120.369 120.570 -0.167 0.000 2.769 787 I HA 0.724 4.901 4.170 0.012 0.000 0.298 787 I C 0.804 176.721 176.117 -0.333 0.000 1.128 787 I CA -0.658 60.342 61.300 -0.500 0.000 1.031 787 I CB 1.632 39.207 38.000 -0.709 0.000 1.235 787 I HN 0.233 nan 8.210 nan 0.000 0.423 788 G N 5.232 113.804 108.800 -0.380 0.000 2.594 788 G HA2 0.409 4.376 3.960 0.012 0.000 0.243 788 G HA3 0.409 4.376 3.960 0.012 0.000 0.243 788 G C -1.240 173.553 174.900 -0.177 0.000 1.229 788 G CA -0.281 44.693 45.100 -0.210 0.000 0.843 788 G HN 0.508 nan 8.290 nan 0.000 0.578 789 L N 0.956 122.116 121.223 -0.104 0.000 2.385 789 L HA 0.787 5.134 4.340 0.012 0.000 0.273 789 L C 0.083 176.919 176.870 -0.057 0.000 0.990 789 L CA -0.737 54.057 54.840 -0.076 0.000 0.821 789 L CB 1.809 43.838 42.059 -0.050 0.000 1.279 789 L HN 0.753 nan 8.230 nan 0.000 0.412 790 A N 3.915 126.705 122.820 -0.050 0.000 2.305 790 A HA 1.013 5.340 4.320 0.012 0.000 0.322 790 A C -0.545 177.020 177.584 -0.030 0.000 1.187 790 A CA 0.259 52.274 52.037 -0.036 0.000 0.825 790 A CB 1.050 20.032 19.000 -0.031 0.000 1.164 790 A HN 1.478 nan 8.150 nan 0.000 0.498 791 A N 1.532 124.335 122.820 -0.028 0.000 2.566 791 A HA 0.592 4.919 4.320 0.012 0.000 0.290 791 A C -0.801 176.767 177.584 -0.027 0.000 1.071 791 A CA -0.682 51.338 52.037 -0.028 0.000 0.658 791 A CB 0.655 19.639 19.000 -0.026 0.000 1.285 791 A HN 0.795 nan 8.150 nan 0.000 0.427 792 N N 1.181 119.863 118.700 -0.029 0.000 3.050 792 N HA 0.388 5.135 4.740 0.012 0.000 0.289 792 N C -0.613 174.882 175.510 -0.025 0.000 1.209 792 N CA 0.965 53.998 53.050 -0.027 0.000 1.154 792 N CB -0.019 38.449 38.487 -0.032 0.000 1.444 792 N HN 0.898 nan 8.380 nan 0.000 0.529 793 S N 1.080 116.767 115.700 -0.021 0.000 2.542 793 S HA 0.174 4.651 4.470 0.012 0.000 0.276 793 S C -0.320 174.270 174.600 -0.016 0.000 1.148 793 S CA -0.755 57.434 58.200 -0.019 0.000 0.886 793 S CB 0.572 63.761 63.200 -0.019 0.000 1.109 793 S HN 0.343 nan 8.310 nan 0.000 0.458 794 D N 2.584 122.975 120.400 -0.014 0.000 2.349 794 D HA 0.098 4.745 4.640 0.012 0.000 0.224 794 D C 0.962 177.255 176.300 -0.012 0.000 1.029 794 D CA 0.077 54.070 54.000 -0.012 0.000 0.879 794 D CB -0.066 40.727 40.800 -0.011 0.000 0.906 794 D HN 0.490 nan 8.370 nan 0.000 0.528 795 R N -0.168 120.325 120.500 -0.012 0.000 2.466 795 R HA 0.550 4.897 4.340 0.012 0.000 0.279 795 R C 0.026 176.317 176.300 -0.014 0.000 0.976 795 R CA -0.086 56.008 56.100 -0.011 0.000 1.081 795 R CB 0.672 30.967 30.300 -0.009 0.000 1.215 795 R HN 0.207 nan 8.270 nan 0.000 0.546 796 A N 0.268 123.078 122.820 -0.017 0.000 2.470 796 A HA 0.437 4.764 4.320 0.012 0.000 0.271 796 A C -1.078 176.493 177.584 -0.022 0.000 1.269 796 A CA -0.725 51.299 52.037 -0.022 0.000 0.828 796 A CB 0.751 19.737 19.000 -0.023 0.000 1.374 796 A HN 0.243 nan 8.150 nan 0.000 0.454 797 L N 1.075 122.282 121.223 -0.027 0.000 2.407 797 L HA 0.279 4.626 4.340 0.012 0.000 0.282 797 L C 0.291 177.149 176.870 -0.021 0.000 1.110 797 L CA -0.160 54.666 54.840 -0.024 0.000 0.863 797 L CB 0.060 42.101 42.059 -0.029 0.000 1.207 797 L HN 0.699 nan 8.230 nan 0.000 0.454 798 K N 5.205 125.595 120.400 -0.017 0.000 2.349 798 K HA 0.383 4.710 4.320 0.012 0.000 0.288 798 K C -0.951 175.640 176.600 -0.015 0.000 1.058 798 K CA -0.495 55.782 56.287 -0.016 0.000 0.953 798 K CB 0.691 33.182 32.500 -0.014 0.000 0.997 798 K HN 0.513 nan 8.250 nan 0.000 0.477 799 V N 1.563 121.466 119.914 -0.018 0.000 2.709 799 V HA 0.394 4.521 4.120 0.012 0.000 0.308 799 V C -0.033 176.050 176.094 -0.020 0.000 1.062 799 V CA -0.853 61.437 62.300 -0.016 0.000 0.901 799 V CB 1.749 33.562 31.823 -0.015 0.000 1.003 799 V HN 0.556 nan 8.190 nan 0.000 0.425 800 V N 1.754 121.657 119.914 -0.018 0.000 3.151 800 V HA 0.167 4.294 4.120 0.012 0.000 0.241 800 V C 1.204 177.285 176.094 -0.022 0.000 1.173 800 V CA 1.461 63.749 62.300 -0.021 0.000 1.154 800 V CB 0.701 32.513 31.823 -0.018 0.000 0.898 800 V HN 1.104 nan 8.190 nan 0.000 0.473 801 T N -2.412 112.132 114.554 -0.017 0.000 2.945 801 T HA 0.516 4.873 4.350 0.012 0.000 0.286 801 T C 0.937 175.628 174.700 -0.015 0.000 1.025 801 T CA -0.495 61.595 62.100 -0.016 0.000 1.039 801 T CB 1.967 70.828 68.868 -0.012 0.000 1.068 801 T HN -0.014 nan 8.240 nan 0.000 0.497 802 L N 0.270 121.484 121.223 -0.015 0.000 2.079 802 L HA -0.069 4.278 4.340 0.012 0.000 0.210 802 L C 2.901 179.770 176.870 -0.003 0.000 1.081 802 L CA 1.619 56.453 54.840 -0.011 0.000 0.752 802 L CB -0.534 41.518 42.059 -0.011 0.000 0.896 802 L HN 0.794 nan 8.230 nan 0.000 0.433 803 E N 0.554 120.752 120.200 -0.002 0.000 2.085 803 E HA -0.260 4.097 4.350 0.012 0.000 0.194 803 E C 2.140 178.741 176.600 0.002 0.000 0.994 803 E CA 1.632 58.033 56.400 0.001 0.000 0.801 803 E CB -0.078 29.622 29.700 0.001 0.000 0.743 803 E HN 0.432 nan 8.360 nan 0.000 0.453 804 Q N -0.630 119.169 119.800 -0.001 0.000 2.124 804 Q HA -0.121 4.226 4.340 0.012 0.000 0.202 804 Q C 2.192 178.192 176.000 0.000 0.000 0.977 804 Q CA 1.339 57.142 55.803 -0.001 0.000 0.850 804 Q CB -0.226 28.509 28.738 -0.005 0.000 0.901 804 Q HN 0.279 nan 8.270 nan 0.000 0.429 805 L N 0.946 122.168 121.223 -0.002 0.000 2.046 805 L HA -0.167 4.180 4.340 0.012 0.000 0.208 805 L C 2.030 178.905 176.870 0.009 0.000 1.077 805 L CA 1.704 56.544 54.840 0.000 0.000 0.747 805 L CB -0.247 41.810 42.059 -0.004 0.000 0.896 805 L HN 0.017 nan 8.230 nan 0.000 0.432 806 R N -0.911 119.597 120.500 0.012 0.000 2.091 806 R HA -0.181 4.166 4.340 0.012 0.000 0.238 806 R C 2.229 178.542 176.300 0.021 0.000 1.136 806 R CA 1.544 57.655 56.100 0.019 0.000 0.959 806 R CB -0.470 29.841 30.300 0.019 0.000 0.856 806 R HN 0.495 nan 8.270 nan 0.000 0.437 807 Q N 0.201 120.010 119.800 0.016 0.000 2.079 807 Q HA -0.083 4.264 4.340 0.012 0.000 0.200 807 Q C 2.282 178.293 176.000 0.018 0.000 0.974 807 Q CA 1.161 56.974 55.803 0.016 0.000 0.840 807 Q CB -0.257 28.488 28.738 0.012 0.000 0.898 807 Q HN 0.207 nan 8.270 nan 0.000 0.430 808 V N 1.139 121.061 119.914 0.014 0.000 2.548 808 V HA -0.148 3.979 4.120 0.012 0.000 0.249 808 V C 2.339 178.444 176.094 0.019 0.000 1.055 808 V CA 1.517 63.824 62.300 0.012 0.000 1.065 808 V CB -0.377 31.448 31.823 0.002 0.000 0.681 808 V HN 0.310 nan 8.190 nan 0.000 0.462 809 V N -1.488 118.441 119.914 0.025 0.000 3.306 809 V HA 0.194 4.321 4.120 0.012 0.000 0.264 809 V C 2.197 178.323 176.094 0.054 0.000 1.149 809 V CA 1.511 63.834 62.300 0.038 0.000 1.143 809 V CB -0.867 30.982 31.823 0.044 0.000 0.767 809 V HN 0.364 nan 8.190 nan 0.000 0.476 810 G N 0.254 109.082 108.800 0.047 0.000 2.422 810 G HA2 -0.153 3.814 3.960 0.012 0.000 0.218 810 G HA3 -0.153 3.814 3.960 0.012 0.000 0.218 810 G C 0.489 175.424 174.900 0.059 0.000 1.140 810 G CA 1.023 46.154 45.100 0.052 0.000 0.775 810 G HN 0.574 nan 8.290 nan 0.000 0.545 811 D N -0.344 120.090 120.400 0.055 0.000 2.468 811 D HA 0.285 4.932 4.640 0.012 0.000 0.272 811 D C -0.532 175.807 176.300 0.064 0.000 1.221 811 D CA -0.396 53.640 54.000 0.059 0.000 0.860 811 D CB 0.145 40.971 40.800 0.044 0.000 1.190 811 D HN -0.161 nan 8.370 nan 0.000 0.509 812 K N 2.933 123.386 120.400 0.088 0.000 2.753 812 K HA 0.317 4.644 4.320 0.012 0.000 0.185 812 K C -2.657 174.020 176.600 0.129 0.000 1.071 812 K CA -1.613 54.728 56.287 0.090 0.000 0.999 812 K CB 1.666 34.201 32.500 0.057 0.000 1.244 812 K HN 0.262 nan 8.250 nan 0.000 0.594 813 P HA 0.047 nan 4.420 nan 0.000 0.270 813 P C -0.422 176.884 177.300 0.010 0.000 1.223 813 P CA -0.266 62.917 63.100 0.138 0.000 0.785 813 P CB 0.543 32.292 31.700 0.082 0.000 0.923 814 W N 2.332 123.529 121.300 -0.172 0.000 2.419 814 W HA 0.171 4.837 4.660 0.011 0.000 0.312 814 W C 1.510 177.640 176.519 -0.648 0.000 1.323 814 W CA -0.062 56.942 57.345 -0.568 0.000 1.293 814 W CB 0.066 29.335 29.460 -0.318 0.000 1.324 814 W HN 0.245 nan 8.180 nan 0.000 0.512 815 R N 2.620 122.503 120.500 -1.029 0.000 2.275 815 R HA 0.025 4.372 4.340 0.012 0.000 0.199 815 R C 0.305 176.417 176.300 -0.313 0.000 0.989 815 R CA 0.550 56.376 56.100 -0.456 0.000 1.016 815 R CB -0.237 29.920 30.300 -0.239 0.000 0.918 815 R HN 0.522 nan 8.270 nan 0.000 0.473 816 K N -0.039 120.131 120.400 -0.384 0.000 2.495 816 K HA 0.521 4.848 4.320 0.012 0.000 0.268 816 K C -2.821 173.815 176.600 0.060 0.000 1.008 816 K CA -1.721 54.513 56.287 -0.089 0.000 0.882 816 K CB 1.690 34.182 32.500 -0.013 0.000 1.443 816 K HN -0.320 nan 8.250 nan 0.000 0.447 820 T N 0.229 114.495 114.554 -0.481 0.000 2.924 820 T HA 0.938 5.295 4.350 0.012 0.000 0.291 820 T C -1.060 173.176 174.700 -0.773 0.000 1.045 820 T CA -0.619 61.215 62.100 -0.442 0.000 1.015 820 T CB 2.131 70.902 68.868 -0.162 0.000 1.103 820 T HN 0.945 nan 8.240 nan 0.000 0.496 821 F N -0.256 119.718 119.950 0.040 0.000 2.613 821 F HA 0.650 5.186 4.527 0.014 0.000 0.314 821 F C 0.568 176.381 175.800 0.022 0.000 1.075 821 F CA -1.092 56.927 58.000 0.033 0.000 0.945 821 F CB 2.219 41.240 39.000 0.035 0.000 1.310 821 F HN 0.598 nan 8.300 nan 0.000 0.467 822 S N 0.543 116.377 115.700 0.224 0.000 2.592 822 S HA 0.513 4.990 4.470 0.012 0.000 0.271 822 S C -0.245 174.426 174.600 0.117 0.000 1.326 822 S CA -0.661 57.617 58.200 0.129 0.000 1.024 822 S CB 0.794 64.053 63.200 0.100 0.000 0.921 822 S HN 0.646 nan 8.310 nan 0.000 0.527 823 S N 0.766 116.509 115.700 0.072 0.000 2.681 823 S HA 0.922 5.399 4.470 0.012 0.000 0.299 823 S C -0.031 174.595 174.600 0.043 0.000 1.113 823 S CA -0.764 57.464 58.200 0.046 0.000 1.013 823 S CB 1.738 64.950 63.200 0.019 0.000 1.076 823 S HN 0.892 nan 8.310 nan 0.000 0.534 824 G N -0.548 108.275 108.800 0.040 0.000 2.694 824 G HA2 0.548 4.515 3.960 0.012 0.000 0.290 824 G HA3 0.548 4.515 3.960 0.012 0.000 0.290 824 G C -0.596 174.324 174.900 0.033 0.000 1.386 824 G CA -0.865 44.258 45.100 0.039 0.000 0.872 824 G HN 0.690 nan 8.290 nan 0.000 0.475 825 K N -0.826 119.591 120.400 0.028 0.000 2.358 825 K HA 0.164 4.491 4.320 0.012 0.000 0.200 825 K C 0.164 176.779 176.600 0.025 0.000 1.030 825 K CA -0.173 56.128 56.287 0.024 0.000 1.097 825 K CB -0.003 32.507 32.500 0.017 0.000 0.862 825 K HN 0.523 nan 8.250 nan 0.000 0.534 826 N N 0.082 118.798 118.700 0.027 0.000 2.515 826 N HA 0.093 4.840 4.740 0.012 0.000 0.279 826 N C -0.799 174.718 175.510 0.012 0.000 1.164 826 N CA -0.633 52.429 53.050 0.020 0.000 0.982 826 N CB 1.251 39.752 38.487 0.023 0.000 1.170 826 N HN -0.274 nan 8.380 nan 0.000 0.474 827 V N 0.610 120.518 119.914 -0.010 0.000 2.678 827 V HA 0.027 4.154 4.120 0.012 0.000 0.304 827 V C 0.584 176.630 176.094 -0.081 0.000 1.086 827 V CA 0.073 62.338 62.300 -0.058 0.000 1.246 827 V CB -0.878 30.893 31.823 -0.087 0.000 0.861 827 V HN 0.807 nan 8.190 nan 0.000 0.491 828 A N 6.056 128.808 122.820 -0.112 0.000 2.269 828 A HA 0.523 4.850 4.320 0.012 0.000 0.302 828 A C 0.114 177.511 177.584 -0.312 0.000 1.266 828 A CA -0.596 51.362 52.037 -0.132 0.000 0.894 828 A CB 0.223 19.201 19.000 -0.037 0.000 1.147 828 A HN 0.868 nan 8.150 nan 0.000 0.537 829 Q N 1.887 121.551 119.800 -0.228 0.000 2.390 829 Q HA 0.547 4.894 4.340 0.012 0.000 0.249 829 Q C 0.112 176.072 176.000 -0.068 0.000 0.996 829 Q CA -0.270 55.385 55.803 -0.247 0.000 0.899 829 Q CB 1.549 30.331 28.738 0.075 0.000 1.216 829 Q HN 0.799 nan 8.270 nan 0.000 0.465 830 A N 0.000 122.774 122.820 -0.077 0.000 2.254 830 A HA 0.000 4.327 4.320 0.012 0.000 0.244 830 A CA 0.000 52.042 52.037 0.009 0.000 0.836 830 A CB 0.000 19.016 19.000 0.027 0.000 0.831 830 A HN 0.000 nan 8.150 nan 0.000 0.486