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 2jiv_1_A DATA FIRST_RESID 700 DATA SEQUENCE NQALLRILKE TEFKKIKVLG SGAFGTVYKG LWIPEGEKVK IPVAIKELRE DATA SEQUENCE ATSPXANKEI LDEAYVMASV DNPHVCRLLG ICLTSTVQLI MQLMPFGXLL DATA SEQUENCE DYVREHKDNI GSQYLLNWCV QIAKGMNYLE DRRLVHRDLA ARNVLVKTPQ DATA SEQUENCE HVKITDFGLA KXXXXXXXXX XXXXXKVPIK WMALESILHR IYTHQSDVWS DATA SEQUENCE YGVTVWELMT FGSKPYDGIP ASEISSILEK GERLPQPPIC TIDVYMIMVK DATA SEQUENCE CWMIDADSRP KFRELIIEFS KMARDPQRYL VIQGD 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 700 N HA 0.000 nan 4.740 nan 0.000 0.220 700 N C 0.000 175.537 175.510 0.046 0.000 1.280 700 N CA 0.000 52.971 53.050 -0.132 0.000 0.885 700 N CB 0.000 38.426 38.487 -0.102 0.000 1.341 701 Q N -0.285 119.577 119.800 0.102 0.000 2.553 701 Q HA 0.635 4.972 4.340 -0.004 0.000 0.395 701 Q C 0.643 176.739 176.000 0.161 0.000 0.971 701 Q CA 0.076 55.969 55.803 0.149 0.000 1.090 701 Q CB 0.042 28.830 28.738 0.083 0.000 1.328 701 Q HN 1.138 nan 8.270 nan 0.000 0.413 702 A N 1.318 124.293 122.820 0.259 0.000 2.180 702 A HA 0.115 4.433 4.320 -0.004 0.000 0.287 702 A C 0.718 178.354 177.584 0.087 0.000 1.417 702 A CA 0.137 52.283 52.037 0.182 0.000 0.858 702 A CB 0.043 19.207 19.000 0.273 0.000 1.208 702 A HN 0.421 nan 8.150 nan 0.000 0.522 703 L N -1.071 120.176 121.223 0.040 0.000 2.685 703 L HA 0.337 4.675 4.340 -0.004 0.000 0.233 703 L C 0.362 177.209 176.870 -0.039 0.000 1.173 703 L CA 0.473 55.320 54.840 0.012 0.000 0.961 703 L CB -1.430 40.639 42.059 0.017 0.000 1.217 703 L HN 0.473 nan 8.230 nan 0.000 0.478 704 L N 0.794 121.946 121.223 -0.118 0.000 2.290 704 L HA 0.427 4.764 4.340 -0.004 0.000 0.284 704 L C 0.387 177.169 176.870 -0.148 0.000 1.078 704 L CA -0.300 54.408 54.840 -0.219 0.000 0.815 704 L CB 0.631 42.379 42.059 -0.518 0.000 1.162 704 L HN 0.130 nan 8.230 nan 0.000 0.435 705 R N 4.867 125.302 120.500 -0.108 0.000 2.229 705 R HA 0.496 4.834 4.340 -0.004 0.000 0.332 705 R C -1.097 175.151 176.300 -0.087 0.000 0.989 705 R CA -0.463 55.608 56.100 -0.048 0.000 0.842 705 R CB 0.323 30.643 30.300 0.033 0.000 1.119 705 R HN 0.636 nan 8.270 nan 0.000 0.456 706 I N 6.075 126.619 120.570 -0.044 0.000 2.379 706 I HA 0.232 4.399 4.170 -0.004 0.000 0.290 706 I C -0.373 175.737 176.117 -0.010 0.000 1.063 706 I CA -0.104 61.173 61.300 -0.037 0.000 1.351 706 I CB 0.292 38.290 38.000 -0.004 0.000 1.410 706 I HN 0.361 nan 8.210 nan 0.000 0.505 707 L N 5.759 126.964 121.223 -0.031 0.000 2.335 707 L HA 0.730 5.068 4.340 -0.004 0.000 0.268 707 L C -0.082 176.775 176.870 -0.021 0.000 1.016 707 L CA -1.061 53.775 54.840 -0.006 0.000 0.805 707 L CB 0.729 42.761 42.059 -0.046 0.000 1.311 707 L HN 0.476 nan 8.230 nan 0.000 0.456 708 K N -0.664 119.691 120.400 -0.075 0.000 2.281 708 K HA 0.381 4.698 4.320 -0.004 0.000 0.242 708 K C -0.015 176.384 176.600 -0.335 0.000 0.971 708 K CA -0.815 55.396 56.287 -0.126 0.000 0.834 708 K CB 1.757 34.208 32.500 -0.081 0.000 1.181 708 K HN 0.480 nan 8.250 nan 0.000 0.435 709 E N 0.328 120.357 120.200 -0.286 0.000 2.448 709 E HA -0.171 4.177 4.350 -0.004 0.000 0.203 709 E C 0.468 176.786 176.600 -0.469 0.000 1.046 709 E CA 1.249 57.398 56.400 -0.419 0.000 0.871 709 E CB -0.412 29.199 29.700 -0.148 0.000 0.790 709 E HN 0.674 nan 8.360 nan 0.000 0.545 710 T N -1.548 112.811 114.554 -0.326 0.000 3.218 710 T HA 0.246 4.593 4.350 -0.004 0.000 0.236 710 T C 0.354 174.943 174.700 -0.185 0.000 1.005 710 T CA -0.533 61.441 62.100 -0.209 0.000 1.055 710 T CB 0.113 68.919 68.868 -0.103 0.000 1.136 710 T HN 0.074 nan 8.240 nan 0.000 0.577 711 E N 0.565 120.566 120.200 -0.332 0.000 2.703 711 E HA 0.251 4.599 4.350 -0.004 0.000 0.214 711 E C -0.701 175.997 176.600 0.162 0.000 0.944 711 E CA -0.267 56.118 56.400 -0.024 0.000 1.299 711 E CB 0.921 30.700 29.700 0.130 0.000 1.189 711 E HN 0.675 nan 8.360 nan 0.000 0.597 712 F N -0.055 119.982 119.950 0.146 0.000 2.817 712 F HA 0.644 5.165 4.527 -0.010 0.000 0.317 712 F C -1.653 174.195 175.800 0.079 0.000 1.168 712 F CA -1.480 56.598 58.000 0.129 0.000 0.911 712 F CB 1.126 40.182 39.000 0.094 0.000 1.337 712 F HN -0.230 nan 8.300 nan 0.000 0.464 713 K N 1.629 122.293 120.400 0.439 0.000 2.707 713 K HA 0.395 4.712 4.320 -0.004 0.000 0.283 713 K C -1.568 175.164 176.600 0.220 0.000 1.105 713 K CA -0.683 55.779 56.287 0.292 0.000 1.018 713 K CB 0.984 33.583 32.500 0.164 0.000 1.315 713 K HN 0.635 nan 8.250 nan 0.000 0.495 714 K N 2.610 123.145 120.400 0.226 0.000 2.584 714 K HA -0.072 4.245 4.320 -0.004 0.000 0.277 714 K C 0.523 177.200 176.600 0.128 0.000 0.960 714 K CA 0.958 57.368 56.287 0.205 0.000 0.975 714 K CB 0.171 32.895 32.500 0.373 0.000 0.885 714 K HN 0.643 nan 8.250 nan 0.000 0.515 715 I N -0.980 119.648 120.570 0.096 0.000 4.770 715 I HA 0.087 4.255 4.170 -0.004 0.000 0.327 715 I C 0.217 176.335 176.117 0.002 0.000 1.271 715 I CA -0.038 61.289 61.300 0.045 0.000 1.320 715 I CB 0.580 38.609 38.000 0.048 0.000 1.319 715 I HN 0.466 nan 8.210 nan 0.000 0.462 716 K N 0.253 120.653 120.400 0.000 0.000 2.672 716 K HA 0.444 4.761 4.320 -0.004 0.000 0.295 716 K C -1.711 174.852 176.600 -0.062 0.000 1.042 716 K CA -0.531 55.724 56.287 -0.053 0.000 0.869 716 K CB 2.592 35.082 32.500 -0.017 0.000 1.541 716 K HN -0.292 nan 8.250 nan 0.000 0.396 717 V N 4.083 123.938 119.914 -0.099 0.000 2.398 717 V HA 0.296 4.414 4.120 -0.004 0.000 0.286 717 V C 0.940 177.059 176.094 0.041 0.000 1.026 717 V CA -0.534 61.744 62.300 -0.037 0.000 0.868 717 V CB 1.090 32.834 31.823 -0.131 0.000 0.982 717 V HN 0.688 nan 8.190 nan 0.000 0.443 718 L N 3.675 124.957 121.223 0.099 0.000 2.296 718 L HA 0.525 4.863 4.340 -0.004 0.000 0.193 718 L C 1.440 178.342 176.870 0.053 0.000 1.123 718 L CA 1.083 55.959 54.840 0.059 0.000 0.805 718 L CB -0.440 41.649 42.059 0.049 0.000 1.004 718 L HN 0.743 nan 8.230 nan 0.000 0.478 719 G N -1.449 107.387 108.800 0.060 0.000 3.075 719 G HA2 0.673 4.631 3.960 -0.004 0.000 0.253 719 G HA3 0.673 4.631 3.960 -0.004 0.000 0.253 719 G C -0.831 174.107 174.900 0.064 0.000 1.353 719 G CA 0.007 45.133 45.100 0.044 0.000 1.051 719 G HN 0.239 nan 8.290 nan 0.000 0.553 720 S N -2.541 113.186 115.700 0.045 0.000 3.554 720 S HA 0.646 5.113 4.470 -0.004 0.000 0.300 720 S C 0.405 175.029 174.600 0.040 0.000 1.181 720 S CA 0.312 58.546 58.200 0.056 0.000 1.296 720 S CB 0.038 63.276 63.200 0.063 0.000 1.613 720 S HN 2.365 nan 8.310 nan 0.000 0.487 721 G N 0.846 109.673 108.800 0.045 0.000 2.977 721 G HA2 0.285 4.243 3.960 -0.004 0.000 0.308 721 G HA3 0.285 4.243 3.960 -0.004 0.000 0.308 721 G C 0.499 175.436 174.900 0.061 0.000 1.491 721 G CA 0.667 45.792 45.100 0.041 0.000 0.971 721 G HN 2.396 nan 8.290 nan 0.000 0.557 722 A N -1.545 121.321 122.820 0.076 0.000 5.676 722 A HA 0.069 4.387 4.320 -0.004 0.000 0.262 722 A C 1.227 178.945 177.584 0.222 0.000 2.193 722 A CA 2.084 54.227 52.037 0.178 0.000 0.712 722 A CB -1.459 17.661 19.000 0.200 0.000 1.068 722 A HN 1.999 nan 8.150 nan 0.000 0.349 723 F N 0.322 120.243 119.950 -0.049 0.000 2.031 723 F HA 0.330 4.857 4.527 -0.001 0.000 0.295 723 F C 2.149 177.924 175.800 -0.041 0.000 1.133 723 F CA 2.020 59.992 58.000 -0.046 0.000 1.188 723 F CB -1.225 37.740 39.000 -0.058 0.000 0.974 723 F HN 1.118 nan 8.300 nan 0.000 0.473 724 G N -1.735 107.171 108.800 0.176 0.000 3.105 724 G HA2 0.513 4.471 3.960 -0.004 0.000 0.277 724 G HA3 0.513 4.471 3.960 -0.004 0.000 0.277 724 G C -0.368 174.549 174.900 0.030 0.000 1.375 724 G CA 0.113 45.251 45.100 0.063 0.000 0.962 724 G HN 0.336 nan 8.290 nan 0.000 0.541 725 T N -3.304 111.252 114.554 0.005 0.000 2.960 725 T HA 0.724 5.072 4.350 -0.004 0.000 0.279 725 T C -0.153 174.493 174.700 -0.090 0.000 1.171 725 T CA 0.011 62.135 62.100 0.040 0.000 0.952 725 T CB 1.007 70.019 68.868 0.240 0.000 2.127 725 T HN 1.976 nan 8.240 nan 0.000 0.573 726 V N 0.083 119.960 119.914 -0.062 0.000 3.022 726 V HA 0.542 4.660 4.120 -0.004 0.000 0.272 726 V C -2.411 173.818 176.094 0.225 0.000 1.584 726 V CA -1.081 61.093 62.300 -0.210 0.000 0.974 726 V CB 0.873 32.638 31.823 -0.096 0.000 1.219 726 V HN 1.058 nan 8.190 nan 0.000 0.450 727 Y N 3.570 123.830 120.300 -0.067 0.000 2.609 727 Y HA 0.567 5.114 4.550 -0.004 0.000 0.342 727 Y C 0.211 176.077 175.900 -0.058 0.000 1.058 727 Y CA -1.207 56.863 58.100 -0.051 0.000 1.055 727 Y CB 2.201 40.637 38.460 -0.040 0.000 1.292 727 Y HN 0.652 nan 8.280 nan 0.000 0.476 728 K N 1.866 122.348 120.400 0.135 0.000 3.001 728 K HA 0.263 4.581 4.320 -0.004 0.000 0.257 728 K C 0.231 176.871 176.600 0.067 0.000 1.290 728 K CA -0.029 56.294 56.287 0.061 0.000 1.252 728 K CB -0.526 32.000 32.500 0.043 0.000 1.656 728 K HN 0.908 nan 8.250 nan 0.000 0.351 729 G N 1.034 109.870 108.800 0.060 0.000 2.593 729 G HA2 0.091 4.049 3.960 -0.004 0.000 0.279 729 G HA3 0.091 4.049 3.960 -0.004 0.000 0.279 729 G C -0.778 174.185 174.900 0.105 0.000 1.329 729 G CA -0.482 44.667 45.100 0.082 0.000 1.036 729 G HN 0.500 nan 8.290 nan 0.000 0.555 730 L N -0.710 120.618 121.223 0.174 0.000 2.457 730 L HA 0.359 4.697 4.340 -0.004 0.000 0.266 730 L C -1.188 175.884 176.870 0.336 0.000 0.979 730 L CA -0.895 54.063 54.840 0.198 0.000 0.857 730 L CB 1.459 43.602 42.059 0.140 0.000 1.213 730 L HN 0.664 nan 8.230 nan 0.000 0.418 731 W N 7.205 128.577 121.300 0.120 0.000 2.287 731 W HA 0.484 5.143 4.660 -0.001 0.000 0.313 731 W C -0.723 175.851 176.519 0.092 0.000 1.267 731 W CA -0.983 56.457 57.345 0.160 0.000 1.201 731 W CB 0.766 30.300 29.460 0.123 0.000 1.196 731 W HN 0.278 nan 8.180 nan 0.000 0.536 732 I N 9.300 129.993 120.570 0.204 0.000 2.926 732 I HA 0.114 4.282 4.170 -0.004 0.000 0.295 732 I C -2.028 174.007 176.117 -0.136 0.000 1.463 732 I CA -1.730 59.516 61.300 -0.090 0.000 0.892 732 I CB 0.592 38.602 38.000 0.016 0.000 1.874 732 I HN 0.121 nan 8.210 nan 0.000 0.620 733 P HA -0.158 nan 4.420 nan 0.000 0.265 733 P C 0.307 177.595 177.300 -0.020 0.000 1.132 733 P CA 0.850 63.847 63.100 -0.172 0.000 0.752 733 P CB 0.357 31.809 31.700 -0.414 0.000 0.728 734 E N 2.403 122.649 120.200 0.076 0.000 2.373 734 E HA 0.411 4.759 4.350 -0.004 0.000 0.267 734 E C 1.639 178.244 176.600 0.009 0.000 1.032 734 E CA -0.001 56.419 56.400 0.034 0.000 0.889 734 E CB -0.353 29.373 29.700 0.045 0.000 0.984 734 E HN 0.897 nan 8.360 nan 0.000 0.425 735 G N 1.270 110.067 108.800 -0.005 0.000 2.328 735 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.256 735 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.256 735 G C 0.474 175.359 174.900 -0.026 0.000 1.014 735 G CA 0.700 45.794 45.100 -0.011 0.000 0.620 735 G HN 0.803 nan 8.290 nan 0.000 0.530 736 E N -0.157 120.016 120.200 -0.044 0.000 2.259 736 E HA 0.720 5.067 4.350 -0.004 0.000 0.257 736 E C -0.575 175.973 176.600 -0.087 0.000 0.998 736 E CA -0.948 55.410 56.400 -0.070 0.000 0.866 736 E CB 1.644 31.284 29.700 -0.100 0.000 1.220 736 E HN 0.086 nan 8.360 nan 0.000 0.415 737 K N 0.157 120.501 120.400 -0.093 0.000 2.397 737 K HA 0.431 4.749 4.320 -0.004 0.000 0.253 737 K C -1.701 174.831 176.600 -0.113 0.000 0.932 737 K CA -0.852 55.380 56.287 -0.091 0.000 0.795 737 K CB 1.452 33.916 32.500 -0.059 0.000 1.159 737 K HN 0.420 nan 8.250 nan 0.000 0.424 738 V N 0.735 120.574 119.914 -0.124 0.000 5.601 738 V HA 0.040 4.157 4.120 -0.004 0.000 0.257 738 V C -0.969 175.044 176.094 -0.135 0.000 1.008 738 V CA -1.059 61.164 62.300 -0.128 0.000 1.564 738 V CB -0.631 31.096 31.823 -0.161 0.000 0.152 738 V HN 0.790 nan 8.190 nan 0.000 0.436 739 K N 3.395 123.748 120.400 -0.079 0.000 2.049 739 K HA 0.210 4.528 4.320 -0.004 0.000 0.246 739 K C -0.065 176.513 176.600 -0.037 0.000 1.240 739 K CA 0.604 56.864 56.287 -0.044 0.000 1.305 739 K CB -0.132 32.359 32.500 -0.014 0.000 0.861 739 K HN 0.730 nan 8.250 nan 0.000 0.407 740 I N 4.508 125.043 120.570 -0.058 0.000 2.365 740 I HA 0.185 4.353 4.170 -0.004 0.000 0.291 740 I C -2.132 174.050 176.117 0.109 0.000 1.004 740 I CA -2.624 58.670 61.300 -0.010 0.000 1.311 740 I CB 1.244 39.187 38.000 -0.097 0.000 1.401 740 I HN 0.201 nan 8.210 nan 0.000 0.491 741 P HA 0.361 nan 4.420 nan 0.000 0.282 741 P C -1.248 176.122 177.300 0.115 0.000 1.249 741 P CA -0.283 62.875 63.100 0.096 0.000 0.806 741 P CB 1.356 33.087 31.700 0.051 0.000 0.984 742 V N -0.976 118.989 119.914 0.084 0.000 3.225 742 V HA 0.845 4.963 4.120 -0.004 0.000 0.293 742 V C -0.622 175.444 176.094 -0.046 0.000 1.405 742 V CA -0.960 61.355 62.300 0.026 0.000 1.038 742 V CB 1.223 33.067 31.823 0.035 0.000 1.123 742 V HN 0.608 nan 8.190 nan 0.000 0.447 743 A N 3.143 125.907 122.820 -0.093 0.000 2.599 743 A HA 0.986 5.304 4.320 -0.004 0.000 0.257 743 A C -0.090 177.353 177.584 -0.235 0.000 1.641 743 A CA -0.387 51.576 52.037 -0.124 0.000 0.842 743 A CB 0.137 19.067 19.000 -0.116 0.000 1.599 743 A HN 1.607 nan 8.150 nan 0.000 0.585 744 I N -1.209 119.190 120.570 -0.285 0.000 2.696 744 I HA 0.192 4.360 4.170 -0.004 0.000 0.287 744 I C -0.956 174.880 176.117 -0.467 0.000 1.702 744 I CA -0.280 60.770 61.300 -0.417 0.000 1.070 744 I CB 1.152 38.847 38.000 -0.510 0.000 1.569 744 I HN 0.769 nan 8.210 nan 0.000 0.455 745 K N 4.805 124.979 120.400 -0.376 0.000 2.483 745 K HA 0.412 4.730 4.320 -0.004 0.000 0.256 745 K C -0.298 176.146 176.600 -0.260 0.000 0.961 745 K CA -0.319 55.781 56.287 -0.311 0.000 0.873 745 K CB 1.310 33.684 32.500 -0.210 0.000 1.107 745 K HN 0.461 nan 8.250 nan 0.000 0.432 746 E N 5.395 125.436 120.200 -0.266 0.000 2.069 746 E HA 0.085 4.433 4.350 -0.004 0.000 0.254 746 E C -0.576 175.989 176.600 -0.059 0.000 1.088 746 E CA -0.492 55.821 56.400 -0.145 0.000 1.017 746 E CB 0.187 29.820 29.700 -0.113 0.000 1.226 746 E HN 0.510 nan 8.360 nan 0.000 0.458 747 L N 1.437 122.637 121.223 -0.039 0.000 2.700 747 L HA -0.119 4.219 4.340 -0.004 0.000 0.276 747 L C 2.049 178.931 176.870 0.020 0.000 1.200 747 L CA 0.187 55.039 54.840 0.020 0.000 0.951 747 L CB -0.260 41.826 42.059 0.045 0.000 1.226 747 L HN 0.205 nan 8.230 nan 0.000 0.489 748 R N 2.929 123.445 120.500 0.026 0.000 2.096 748 R HA 0.012 4.350 4.340 -0.004 0.000 0.229 748 R C 0.753 177.057 176.300 0.007 0.000 1.134 748 R CA 1.940 58.050 56.100 0.017 0.000 0.917 748 R CB -0.624 29.684 30.300 0.014 0.000 0.832 748 R HN 0.881 nan 8.270 nan 0.000 0.430 749 E N -3.176 117.022 120.200 -0.004 0.000 2.456 749 E HA 0.766 5.114 4.350 -0.004 0.000 0.278 749 E C 0.140 176.720 176.600 -0.033 0.000 1.034 749 E CA -0.102 56.290 56.400 -0.015 0.000 0.846 749 E CB 0.507 30.193 29.700 -0.023 0.000 1.460 749 E HN 0.772 nan 8.360 nan 0.000 0.463 750 A N -2.219 120.578 122.820 -0.038 0.000 1.702 750 A HA 0.791 5.108 4.320 -0.004 0.000 0.151 750 A C 1.602 179.152 177.584 -0.056 0.000 1.611 750 A CA 2.151 54.150 52.037 -0.062 0.000 1.414 750 A CB -0.056 18.934 19.000 -0.017 0.000 1.183 750 A HN 2.012 nan 8.150 nan 0.000 0.917 751 T N -3.115 111.421 114.554 -0.031 0.000 3.384 751 T HA 0.622 4.970 4.350 -0.004 0.000 0.271 751 T C 1.225 175.917 174.700 -0.014 0.000 0.837 751 T CA 1.694 63.778 62.100 -0.026 0.000 0.888 751 T CB -0.735 68.116 68.868 -0.028 0.000 1.224 751 T HN 2.349 nan 8.240 nan 0.000 0.612 752 S N 0.787 116.482 115.700 -0.007 0.000 3.634 752 S HA 0.447 4.914 4.470 -0.004 0.000 0.501 752 S C -0.625 173.973 174.600 -0.003 0.000 0.789 752 S CA 1.242 59.441 58.200 -0.002 0.000 1.378 752 S CB -2.376 60.823 63.200 -0.002 0.000 0.896 752 S HN 1.803 nan 8.310 nan 0.000 0.703 756 N N 0.644 119.349 118.700 0.007 0.000 2.609 756 N HA -0.100 4.637 4.740 -0.004 0.000 0.190 756 N C 0.951 176.470 175.510 0.014 0.000 1.157 756 N CA 1.182 54.237 53.050 0.010 0.000 0.918 756 N CB 0.179 38.671 38.487 0.009 0.000 0.978 756 N HN 0.600 nan 8.380 nan 0.000 0.448 757 K N 1.389 121.798 120.400 0.014 0.000 2.190 757 K HA 0.062 4.380 4.320 -0.004 0.000 0.202 757 K C 1.181 177.797 176.600 0.026 0.000 1.045 757 K CA 0.528 56.827 56.287 0.021 0.000 0.976 757 K CB -0.096 32.413 32.500 0.016 0.000 0.849 757 K HN -0.143 nan 8.250 nan 0.000 0.468 758 E N 1.409 121.620 120.200 0.018 0.000 2.233 758 E HA -0.227 4.121 4.350 -0.004 0.000 0.210 758 E C 1.801 178.420 176.600 0.031 0.000 1.046 758 E CA 2.128 58.540 56.400 0.020 0.000 0.844 758 E CB -0.538 29.169 29.700 0.013 0.000 0.741 758 E HN 0.377 nan 8.360 nan 0.000 0.465 759 I N -0.266 120.321 120.570 0.027 0.000 2.285 759 I HA -0.331 3.837 4.170 -0.004 0.000 0.253 759 I C 2.013 178.154 176.117 0.040 0.000 1.104 759 I CA 1.090 62.405 61.300 0.026 0.000 1.372 759 I CB -0.340 37.672 38.000 0.019 0.000 1.057 759 I HN 0.106 nan 8.210 nan 0.000 0.431 760 L N -0.381 120.882 121.223 0.067 0.000 2.034 760 L HA -0.136 4.202 4.340 -0.004 0.000 0.203 760 L C 2.072 179.070 176.870 0.212 0.000 1.074 760 L CA 1.441 56.362 54.840 0.135 0.000 0.748 760 L CB -0.600 41.560 42.059 0.169 0.000 0.905 760 L HN 0.075 nan 8.230 nan 0.000 0.439 761 D N -0.279 120.200 120.400 0.132 0.000 2.254 761 D HA -0.242 4.396 4.640 -0.004 0.000 0.201 761 D C 2.105 178.475 176.300 0.117 0.000 0.998 761 D CA 1.115 55.168 54.000 0.088 0.000 0.885 761 D CB 0.017 40.827 40.800 0.017 0.000 0.915 761 D HN 0.309 nan 8.370 nan 0.000 0.460 762 E N -0.444 119.808 120.200 0.087 0.000 2.086 762 E HA -0.016 4.331 4.350 -0.004 0.000 0.190 762 E C 2.070 178.705 176.600 0.059 0.000 0.975 762 E CA 0.577 57.006 56.400 0.049 0.000 0.813 762 E CB 0.050 29.757 29.700 0.011 0.000 0.768 762 E HN 0.188 nan 8.360 nan 0.000 0.457 763 A N 0.853 123.709 122.820 0.060 0.000 1.869 763 A HA -0.251 4.067 4.320 -0.004 0.000 0.218 763 A C 2.009 179.575 177.584 -0.029 0.000 1.203 763 A CA 1.861 53.884 52.037 -0.024 0.000 0.638 763 A CB -1.337 17.601 19.000 -0.102 0.000 0.831 763 A HN 0.357 nan 8.150 nan 0.000 0.450 764 Y N -0.043 120.248 120.300 -0.015 0.000 2.241 764 Y HA -0.199 4.351 4.550 0.001 0.000 0.286 764 Y C 2.475 178.368 175.900 -0.012 0.000 1.166 764 Y CA 1.423 59.517 58.100 -0.010 0.000 1.203 764 Y CB -0.480 37.975 38.460 -0.008 0.000 0.977 764 Y HN 0.142 nan 8.280 nan 0.000 0.529 765 V N -0.523 119.469 119.914 0.130 0.000 2.759 765 V HA -0.288 3.830 4.120 -0.004 0.000 0.256 765 V C 1.950 178.036 176.094 -0.012 0.000 1.080 765 V CA 1.517 63.840 62.300 0.038 0.000 1.101 765 V CB -0.541 31.281 31.823 -0.001 0.000 0.698 765 V HN 0.479 nan 8.190 nan 0.000 0.477 766 M N -0.118 119.478 119.600 -0.005 0.000 2.476 766 M HA 0.135 4.613 4.480 -0.004 0.000 0.262 766 M C 2.039 178.366 176.300 0.046 0.000 1.111 766 M CA 1.222 56.531 55.300 0.015 0.000 1.127 766 M CB -0.172 32.453 32.600 0.041 0.000 1.376 766 M HN 0.377 nan 8.290 nan 0.000 0.465 767 A N -0.074 122.752 122.820 0.009 0.000 2.275 767 A HA 0.036 4.353 4.320 -0.004 0.000 0.212 767 A C 2.097 179.703 177.584 0.036 0.000 1.201 767 A CA 1.006 53.041 52.037 -0.003 0.000 0.843 767 A CB -0.342 18.610 19.000 -0.081 0.000 0.873 767 A HN 0.492 nan 8.150 nan 0.000 0.492 768 S N 0.040 115.777 115.700 0.062 0.000 2.441 768 S HA 0.052 4.520 4.470 -0.004 0.000 0.224 768 S C 0.832 175.496 174.600 0.107 0.000 1.043 768 S CA 0.415 58.663 58.200 0.080 0.000 0.948 768 S CB -1.574 61.675 63.200 0.081 0.000 0.810 768 S HN 1.009 nan 8.310 nan 0.000 0.504 769 V N 1.639 121.631 119.914 0.130 0.000 2.814 769 V HA 0.120 4.238 4.120 -0.004 0.000 0.298 769 V C -0.140 175.971 176.094 0.028 0.000 1.195 769 V CA 0.438 62.847 62.300 0.182 0.000 1.323 769 V CB -0.352 31.582 31.823 0.185 0.000 0.842 769 V HN 0.329 nan 8.190 nan 0.000 0.494 770 D N 4.322 124.671 120.400 -0.084 0.000 2.863 770 D HA 0.279 4.916 4.640 -0.004 0.000 0.323 770 D C -0.362 175.663 176.300 -0.460 0.000 1.286 770 D CA 0.050 53.949 54.000 -0.169 0.000 0.921 770 D CB -0.011 40.790 40.800 0.001 0.000 1.024 770 D HN 0.847 nan 8.370 nan 0.000 0.505 771 N N 0.939 119.358 118.700 -0.467 0.000 2.225 771 N HA 0.247 4.985 4.740 -0.004 0.000 0.298 771 N C -2.279 173.084 175.510 -0.245 0.000 1.076 771 N CA -1.549 51.231 53.050 -0.450 0.000 0.792 771 N CB 2.846 40.968 38.487 -0.609 0.000 1.498 771 N HN -0.114 nan 8.380 nan 0.000 0.474 772 P HA 0.089 nan 4.420 nan 0.000 0.245 772 P C -0.262 176.892 177.300 -0.243 0.000 1.212 772 P CA 0.871 63.838 63.100 -0.221 0.000 0.774 772 P CB 0.082 31.596 31.700 -0.311 0.000 0.999 773 H N -1.677 117.382 119.070 -0.018 0.000 2.649 773 H HA 0.362 4.917 4.556 -0.001 0.000 0.258 773 H C -0.534 174.739 175.328 -0.092 0.000 1.165 773 H CA -0.278 55.743 56.048 -0.045 0.000 1.006 773 H CB 0.948 30.698 29.762 -0.019 0.000 1.743 773 H HN -0.186 nan 8.280 nan 0.000 0.609 774 V N 1.491 121.394 119.914 -0.018 0.000 2.516 774 V HA 0.051 4.169 4.120 -0.004 0.000 0.271 774 V C -0.028 176.036 176.094 -0.050 0.000 0.992 774 V CA -0.810 61.489 62.300 -0.002 0.000 0.857 774 V CB 0.644 32.551 31.823 0.140 0.000 1.047 774 V HN 0.514 nan 8.190 nan 0.000 0.455 775 C N 4.614 123.819 119.300 -0.159 0.000 2.348 775 C HA 0.053 4.511 4.460 -0.004 0.000 0.391 775 C C 1.001 175.957 174.990 -0.057 0.000 1.463 775 C CA 0.499 59.424 59.018 -0.155 0.000 1.550 775 C CB -0.640 26.962 27.740 -0.229 0.000 2.539 775 C HN 0.877 nan 8.230 nan 0.000 0.588 776 R N 3.068 123.549 120.500 -0.032 0.000 2.589 776 R HA 0.598 4.936 4.340 -0.004 0.000 0.293 776 R C -0.704 175.586 176.300 -0.018 0.000 0.963 776 R CA -0.909 55.204 56.100 0.021 0.000 0.905 776 R CB 0.687 30.992 30.300 0.008 0.000 1.144 776 R HN 0.666 nan 8.270 nan 0.000 0.459 777 L N 4.171 125.391 121.223 -0.005 0.000 2.453 777 L HA 0.056 4.393 4.340 -0.004 0.000 0.272 777 L C 0.558 177.377 176.870 -0.086 0.000 1.182 777 L CA 0.340 55.144 54.840 -0.060 0.000 0.858 777 L CB 0.938 42.959 42.059 -0.063 0.000 1.120 777 L HN 0.857 nan 8.230 nan 0.000 0.474 778 L N 3.964 125.118 121.223 -0.115 0.000 2.051 778 L HA 0.421 4.759 4.340 -0.004 0.000 0.202 778 L C 1.087 177.854 176.870 -0.172 0.000 1.097 778 L CA 1.677 56.445 54.840 -0.120 0.000 0.762 778 L CB -0.560 41.417 42.059 -0.137 0.000 0.913 778 L HN 0.767 nan 8.230 nan 0.000 0.447 779 G N -2.161 106.490 108.800 -0.248 0.000 3.247 779 G HA2 0.555 4.513 3.960 -0.004 0.000 0.199 779 G HA3 0.555 4.513 3.960 -0.004 0.000 0.199 779 G C -1.549 173.216 174.900 -0.224 0.000 1.172 779 G CA -0.119 44.827 45.100 -0.257 0.000 0.844 779 G HN 0.171 nan 8.290 nan 0.000 0.619 780 I N -1.408 119.048 120.570 -0.191 0.000 2.639 780 I HA 0.279 4.447 4.170 -0.004 0.000 0.293 780 I C -1.894 174.188 176.117 -0.060 0.000 1.762 780 I CA -0.625 60.595 61.300 -0.133 0.000 0.993 780 I CB 1.536 39.465 38.000 -0.119 0.000 1.518 780 I HN 0.678 nan 8.210 nan 0.000 0.517 781 C N 8.097 127.388 119.300 -0.015 0.000 2.291 781 C HA 0.588 5.046 4.460 -0.004 0.000 0.322 781 C C -0.417 174.589 174.990 0.027 0.000 1.205 781 C CA -0.449 58.604 59.018 0.058 0.000 1.495 781 C CB -0.377 27.495 27.740 0.221 0.000 2.127 781 C HN 0.519 nan 8.230 nan 0.000 0.452 782 L N 7.000 128.232 121.223 0.016 0.000 2.276 782 L HA 0.678 5.016 4.340 -0.004 0.000 0.286 782 L C 0.786 177.666 176.870 0.017 0.000 1.061 782 L CA 0.373 55.221 54.840 0.013 0.000 0.807 782 L CB 1.385 43.452 42.059 0.013 0.000 1.177 782 L HN 0.963 nan 8.230 nan 0.000 0.429 783 T N -2.478 112.086 114.554 0.017 0.000 2.680 783 T HA 0.014 4.362 4.350 -0.004 0.000 0.283 783 T C 0.747 175.456 174.700 0.015 0.000 1.774 783 T CA -0.135 61.975 62.100 0.016 0.000 0.969 783 T CB 0.447 69.327 68.868 0.019 0.000 2.053 783 T HN 0.161 nan 8.240 nan 0.000 0.426 784 S N 0.612 116.321 115.700 0.016 0.000 2.462 784 S HA 0.151 4.619 4.470 -0.004 0.000 0.243 784 S C 0.814 175.424 174.600 0.016 0.000 1.003 784 S CA 1.757 59.966 58.200 0.015 0.000 0.970 784 S CB -0.435 62.775 63.200 0.017 0.000 0.762 784 S HN 0.996 nan 8.310 nan 0.000 0.510 785 T N 0.439 115.004 114.554 0.018 0.000 3.105 785 T HA 0.366 4.714 4.350 -0.004 0.000 0.321 785 T C -0.991 173.715 174.700 0.009 0.000 1.135 785 T CA -0.493 61.616 62.100 0.014 0.000 1.053 785 T CB 1.357 70.236 68.868 0.018 0.000 1.133 785 T HN -0.185 nan 8.240 nan 0.000 0.463 786 V N 5.320 125.233 119.914 -0.002 0.000 2.521 786 V HA 0.324 4.442 4.120 -0.004 0.000 0.286 786 V C 0.157 176.225 176.094 -0.043 0.000 1.034 786 V CA 0.242 62.533 62.300 -0.015 0.000 1.045 786 V CB 1.178 32.992 31.823 -0.015 0.000 0.974 786 V HN 0.875 nan 8.190 nan 0.000 0.480 787 Q N 4.932 124.701 119.800 -0.052 0.000 2.333 787 Q HA 0.512 4.850 4.340 -0.004 0.000 0.265 787 Q C -0.938 174.956 176.000 -0.176 0.000 0.989 787 Q CA -0.174 55.557 55.803 -0.121 0.000 0.842 787 Q CB 1.771 30.459 28.738 -0.083 0.000 1.262 787 Q HN 0.632 nan 8.270 nan 0.000 0.451 788 L N 5.384 126.477 121.223 -0.216 0.000 2.264 788 L HA 0.403 4.741 4.340 -0.004 0.000 0.287 788 L C -0.541 176.154 176.870 -0.291 0.000 1.039 788 L CA -0.905 53.802 54.840 -0.221 0.000 0.829 788 L CB 0.286 42.238 42.059 -0.179 0.000 1.211 788 L HN 0.598 nan 8.230 nan 0.000 0.427 789 I N 2.486 122.857 120.570 -0.331 0.000 2.577 789 I HA 0.756 4.924 4.170 -0.004 0.000 0.305 789 I C -0.409 175.541 176.117 -0.278 0.000 0.986 789 I CA -0.640 60.434 61.300 -0.376 0.000 1.189 789 I CB 1.789 39.465 38.000 -0.541 0.000 1.355 789 I HN 0.584 nan 8.210 nan 0.000 0.476 790 M N 2.231 121.701 119.600 -0.216 0.000 3.012 790 M HA 0.250 4.728 4.480 -0.004 0.000 0.272 790 M C -0.924 175.333 176.300 -0.072 0.000 1.187 790 M CA -0.643 54.574 55.300 -0.139 0.000 0.813 790 M CB 1.821 34.340 32.600 -0.135 0.000 1.626 790 M HN 0.692 nan 8.290 nan 0.000 0.507 791 Q N 1.874 121.655 119.800 -0.032 0.000 2.286 791 Q HA 0.198 4.536 4.340 -0.004 0.000 0.290 791 Q C -1.117 174.871 176.000 -0.020 0.000 1.049 791 Q CA 0.371 56.176 55.803 0.003 0.000 0.923 791 Q CB 0.612 29.352 28.738 0.003 0.000 1.183 791 Q HN 0.520 nan 8.270 nan 0.000 0.383 792 L N 5.331 126.554 121.223 -0.000 0.000 2.361 792 L HA 0.151 4.489 4.340 -0.004 0.000 0.278 792 L C -0.290 176.580 176.870 -0.001 0.000 1.113 792 L CA -0.209 54.626 54.840 -0.009 0.000 0.849 792 L CB 0.455 42.516 42.059 0.003 0.000 1.155 792 L HN 0.610 nan 8.230 nan 0.000 0.452 793 M N 7.681 127.278 119.600 -0.005 0.000 2.206 793 M HA 0.227 4.705 4.480 -0.004 0.000 0.353 793 M C -1.430 174.899 176.300 0.048 0.000 1.242 793 M CA -1.770 53.549 55.300 0.033 0.000 1.179 793 M CB 0.624 33.224 32.600 0.000 0.000 1.374 793 M HN 0.327 nan 8.290 nan 0.000 0.427 794 P HA -0.133 nan 4.420 nan 0.000 0.218 794 P C 0.217 177.454 177.300 -0.106 0.000 1.146 794 P CA 1.150 64.199 63.100 -0.086 0.000 0.813 794 P CB -0.045 31.539 31.700 -0.193 0.000 0.778 795 F N 0.738 120.686 119.950 -0.005 0.000 2.506 795 F HA 0.311 4.831 4.527 -0.011 0.000 0.351 795 F C 2.089 177.898 175.800 0.014 0.000 1.136 795 F CA -0.056 57.960 58.000 0.027 0.000 1.298 795 F CB -0.301 38.671 39.000 -0.045 0.000 1.145 795 F HN -0.105 nan 8.300 nan 0.000 0.593 799 L N -0.301 120.928 121.223 0.009 0.000 1.913 799 L HA -0.091 4.247 4.340 -0.004 0.000 0.217 799 L C 2.078 179.026 176.870 0.131 0.000 1.086 799 L CA 3.050 57.948 54.840 0.096 0.000 0.772 799 L CB -1.615 40.501 42.059 0.095 0.000 0.887 799 L HN 0.303 nan 8.230 nan 0.000 0.432 800 D N -2.233 118.235 120.400 0.113 0.000 2.120 800 D HA -0.227 4.411 4.640 -0.004 0.000 0.191 800 D C 1.631 178.020 176.300 0.149 0.000 0.994 800 D CA 2.038 56.110 54.000 0.120 0.000 0.838 800 D CB -0.631 40.227 40.800 0.097 0.000 0.976 800 D HN 0.660 nan 8.370 nan 0.000 0.447 801 Y N 1.403 121.709 120.300 0.010 0.000 1.559 801 Y HA -0.469 4.079 4.550 -0.003 0.000 0.145 801 Y C 2.167 178.044 175.900 -0.039 0.000 0.873 801 Y CA 2.878 60.950 58.100 -0.047 0.000 0.722 801 Y CB -1.008 37.373 38.460 -0.133 0.000 0.665 801 Y HN -0.050 nan 8.280 nan 0.000 0.664 802 V N 0.390 120.557 119.914 0.421 0.000 2.284 802 V HA -0.538 3.580 4.120 -0.004 0.000 0.248 802 V C 2.266 178.439 176.094 0.131 0.000 1.022 802 V CA 2.823 65.329 62.300 0.344 0.000 1.073 802 V CB -1.482 30.591 31.823 0.418 0.000 0.713 802 V HN 0.650 nan 8.190 nan 0.000 0.496 803 R N 0.088 120.693 120.500 0.175 0.000 2.346 803 R HA -0.394 3.944 4.340 -0.004 0.000 0.244 803 R C 2.450 178.796 176.300 0.077 0.000 1.074 803 R CA 3.426 59.602 56.100 0.127 0.000 0.910 803 R CB -1.290 29.086 30.300 0.127 0.000 0.970 803 R HN 0.851 nan 8.270 nan 0.000 0.432 804 E N 1.377 121.646 120.200 0.116 0.000 2.108 804 E HA -0.212 4.136 4.350 -0.004 0.000 0.203 804 E C 0.585 177.323 176.600 0.229 0.000 1.022 804 E CA 2.194 58.714 56.400 0.200 0.000 0.823 804 E CB -0.763 29.139 29.700 0.337 0.000 0.744 804 E HN 0.672 nan 8.360 nan 0.000 0.456 805 H N -0.425 118.508 119.070 -0.228 0.000 2.360 805 H HA 0.432 4.986 4.556 -0.004 0.000 0.233 805 H C 0.507 175.658 175.328 -0.296 0.000 1.473 805 H CA -0.246 55.671 56.048 -0.218 0.000 1.352 805 H CB 0.492 30.131 29.762 -0.205 0.000 1.493 805 H HN 0.550 nan 8.280 nan 0.000 0.533 806 K N -0.629 119.579 120.400 -0.319 0.000 2.365 806 K HA 0.002 4.319 4.320 -0.004 0.000 0.197 806 K C 0.407 176.629 176.600 -0.629 0.000 1.042 806 K CA 0.298 56.028 56.287 -0.929 0.000 0.987 806 K CB 0.656 32.592 32.500 -0.939 0.000 0.779 806 K HN 0.181 nan 8.250 nan 0.000 0.484 807 D N 2.115 122.347 120.400 -0.279 0.000 1.889 807 D HA -0.059 4.579 4.640 -0.004 0.000 0.278 807 D C -0.260 175.972 176.300 -0.113 0.000 1.077 807 D CA 0.230 54.137 54.000 -0.155 0.000 0.968 807 D CB -0.036 40.705 40.800 -0.097 0.000 1.201 807 D HN -0.012 nan 8.370 nan 0.000 0.448 808 N N -0.016 118.655 118.700 -0.049 0.000 2.374 808 N HA -0.025 4.712 4.740 -0.004 0.000 0.298 808 N C 0.103 175.628 175.510 0.025 0.000 1.273 808 N CA -0.427 52.615 53.050 -0.013 0.000 1.093 808 N CB 0.107 38.594 38.487 0.001 0.000 1.486 808 N HN 0.219 nan 8.380 nan 0.000 0.488 809 I N 0.842 121.414 120.570 0.003 0.000 5.197 809 I HA 0.495 4.663 4.170 -0.004 0.000 0.229 809 I C 0.956 177.091 176.117 0.031 0.000 0.946 809 I CA 0.776 62.115 61.300 0.066 0.000 1.629 809 I CB 0.087 38.106 38.000 0.032 0.000 1.444 809 I HN 0.381 nan 8.210 nan 0.000 0.457 810 G N -0.844 107.943 108.800 -0.021 0.000 2.343 810 G HA2 0.204 4.162 3.960 -0.004 0.000 0.298 810 G HA3 0.204 4.162 3.960 -0.004 0.000 0.298 810 G C -0.072 174.752 174.900 -0.126 0.000 1.644 810 G CA 0.081 45.097 45.100 -0.139 0.000 0.958 810 G HN 0.434 nan 8.290 nan 0.000 0.702 811 S N 0.000 115.629 115.700 -0.119 0.000 2.496 811 S HA 0.022 4.489 4.470 -0.004 0.000 0.224 811 S C 1.633 176.163 174.600 -0.118 0.000 0.996 811 S CA 1.068 59.218 58.200 -0.082 0.000 0.927 811 S CB 0.280 63.453 63.200 -0.044 0.000 0.774 811 S HN 0.548 nan 8.310 nan 0.000 0.524 812 Q N 0.291 119.981 119.800 -0.183 0.000 2.200 812 Q HA 0.172 4.510 4.340 -0.004 0.000 0.197 812 Q C 1.482 177.360 176.000 -0.203 0.000 0.953 812 Q CA 0.625 56.329 55.803 -0.166 0.000 0.851 812 Q CB -0.315 28.320 28.738 -0.173 0.000 0.938 812 Q HN 0.710 nan 8.270 nan 0.000 0.488 813 Y N 0.738 120.802 120.300 -0.394 0.000 2.446 813 Y HA -0.232 4.317 4.550 -0.001 0.000 0.287 813 Y C 2.026 176.995 175.900 -1.551 0.000 1.159 813 Y CA 0.267 57.915 58.100 -0.753 0.000 1.297 813 Y CB 0.197 38.292 38.460 -0.609 0.000 0.974 813 Y HN 0.117 nan 8.280 nan 0.000 0.557 814 L N -2.025 118.737 121.223 -0.769 0.000 2.356 814 L HA -0.073 4.264 4.340 -0.004 0.000 0.193 814 L C 1.689 178.397 176.870 -0.269 0.000 1.087 814 L CA -0.055 54.429 54.840 -0.594 0.000 0.817 814 L CB -0.561 41.329 42.059 -0.281 0.000 1.035 814 L HN -0.004 nan 8.230 nan 0.000 0.482 815 L N 0.771 121.894 121.223 -0.165 0.000 2.661 815 L HA -0.172 4.166 4.340 -0.004 0.000 0.236 815 L C 1.333 178.156 176.870 -0.080 0.000 1.176 815 L CA 1.601 56.405 54.840 -0.061 0.000 0.836 815 L CB -1.240 40.842 42.059 0.037 0.000 0.960 815 L HN 0.325 nan 8.230 nan 0.000 0.455 816 N N -3.394 115.236 118.700 -0.116 0.000 2.905 816 N HA -0.075 4.663 4.740 -0.004 0.000 0.237 816 N C 1.066 176.586 175.510 0.016 0.000 1.017 816 N CA 0.156 53.183 53.050 -0.038 0.000 1.127 816 N CB -0.188 38.309 38.487 0.017 0.000 1.608 816 N HN 0.076 nan 8.380 nan 0.000 0.522 817 W N 1.931 123.162 121.300 -0.115 0.000 2.198 817 W HA -0.315 4.344 4.660 -0.002 0.000 0.320 817 W C 2.062 178.476 176.519 -0.174 0.000 1.315 817 W CA 0.482 57.745 57.345 -0.137 0.000 1.355 817 W CB -1.689 27.714 29.460 -0.096 0.000 1.109 817 W HN 0.291 nan 8.180 nan 0.000 0.514 818 C N -1.506 117.756 119.300 -0.065 0.000 2.450 818 C HA -0.057 4.401 4.460 -0.004 0.000 0.279 818 C C 2.656 177.477 174.990 -0.282 0.000 1.335 818 C CA 0.796 59.615 59.018 -0.331 0.000 1.749 818 C CB -1.309 25.737 27.740 -1.157 0.000 1.963 818 C HN 0.118 nan 8.230 nan 0.000 0.501 819 V N 0.640 120.405 119.914 -0.249 0.000 2.951 819 V HA -0.145 3.973 4.120 -0.004 0.000 0.255 819 V C 2.373 178.388 176.094 -0.133 0.000 1.088 819 V CA 1.479 63.728 62.300 -0.084 0.000 1.109 819 V CB -0.728 31.098 31.823 0.005 0.000 0.724 819 V HN 0.614 nan 8.190 nan 0.000 0.471 820 Q N -0.204 119.471 119.800 -0.208 0.000 2.137 820 Q HA 0.013 4.351 4.340 -0.004 0.000 0.198 820 Q C 2.233 177.997 176.000 -0.393 0.000 0.960 820 Q CA 1.327 56.803 55.803 -0.544 0.000 0.847 820 Q CB -0.033 28.432 28.738 -0.455 0.000 0.915 820 Q HN 0.585 nan 8.270 nan 0.000 0.448 821 I N 0.537 121.016 120.570 -0.152 0.000 2.406 821 I HA -0.136 4.032 4.170 -0.004 0.000 0.249 821 I C 2.384 178.401 176.117 -0.166 0.000 1.122 821 I CA 0.847 62.103 61.300 -0.073 0.000 1.431 821 I CB -0.316 37.756 38.000 0.121 0.000 1.087 821 I HN 0.052 nan 8.210 nan 0.000 0.424 822 A N 0.581 123.278 122.820 -0.204 0.000 1.969 822 A HA -0.154 4.164 4.320 -0.004 0.000 0.218 822 A C 2.341 179.800 177.584 -0.209 0.000 1.169 822 A CA 1.323 53.142 52.037 -0.364 0.000 0.635 822 A CB -0.371 18.498 19.000 -0.218 0.000 0.810 822 A HN 0.257 nan 8.150 nan 0.000 0.445 823 K N -0.720 119.610 120.400 -0.117 0.000 2.288 823 K HA -0.052 4.266 4.320 -0.004 0.000 0.201 823 K C 1.955 178.553 176.600 -0.005 0.000 1.048 823 K CA 0.741 57.013 56.287 -0.024 0.000 0.956 823 K CB -0.220 32.297 32.500 0.029 0.000 0.746 823 K HN 0.478 nan 8.250 nan 0.000 0.461 824 G N 0.773 109.532 108.800 -0.068 0.000 2.394 824 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.215 824 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.215 824 G C 1.373 176.240 174.900 -0.055 0.000 1.165 824 G CA 0.311 45.405 45.100 -0.009 0.000 0.784 824 G HN 0.083 nan 8.290 nan 0.000 0.535 825 M N 1.238 120.654 119.600 -0.307 0.000 2.123 825 M HA 0.059 4.536 4.480 -0.004 0.000 0.263 825 M C 2.082 178.133 176.300 -0.416 0.000 1.069 825 M CA 0.502 55.489 55.300 -0.522 0.000 1.133 825 M CB -1.678 30.109 32.600 -1.355 0.000 1.356 825 M HN 0.258 nan 8.290 nan 0.000 0.415 826 N N 0.391 118.869 118.700 -0.370 0.000 2.242 826 N HA -0.257 4.481 4.740 -0.004 0.000 0.191 826 N C 1.602 177.111 175.510 -0.001 0.000 1.005 826 N CA 1.482 54.489 53.050 -0.073 0.000 0.877 826 N CB -0.330 38.181 38.487 0.041 0.000 0.983 826 N HN 0.474 nan 8.380 nan 0.000 0.439 827 Y N 0.340 120.583 120.300 -0.094 0.000 2.243 827 Y HA 0.133 4.683 4.550 -0.000 0.000 0.293 827 Y C 2.156 178.017 175.900 -0.065 0.000 1.124 827 Y CA 0.999 59.069 58.100 -0.050 0.000 1.159 827 Y CB -0.232 38.221 38.460 -0.013 0.000 1.008 827 Y HN 0.029 nan 8.280 nan 0.000 0.527 828 L N 0.288 121.533 121.223 0.036 0.000 2.131 828 L HA -0.221 4.117 4.340 -0.004 0.000 0.210 828 L C 2.390 179.172 176.870 -0.147 0.000 1.092 828 L CA 1.907 56.729 54.840 -0.031 0.000 0.759 828 L CB -0.489 41.614 42.059 0.072 0.000 0.903 828 L HN 0.358 nan 8.230 nan 0.000 0.435 829 E N 0.084 120.159 120.200 -0.208 0.000 2.152 829 E HA -0.196 4.152 4.350 -0.004 0.000 0.192 829 E C 1.197 177.560 176.600 -0.395 0.000 0.983 829 E CA 0.909 57.044 56.400 -0.442 0.000 0.818 829 E CB 0.236 29.811 29.700 -0.208 0.000 0.758 829 E HN 0.438 nan 8.360 nan 0.000 0.467 830 D N -0.047 120.188 120.400 -0.275 0.000 2.363 830 D HA -0.043 4.595 4.640 -0.004 0.000 0.226 830 D C 1.092 177.218 176.300 -0.291 0.000 1.020 830 D CA 0.445 54.294 54.000 -0.252 0.000 0.892 830 D CB 0.215 40.884 40.800 -0.218 0.000 0.900 830 D HN 0.066 nan 8.370 nan 0.000 0.531 831 R N 0.163 120.476 120.500 -0.313 0.000 2.508 831 R HA 0.210 4.548 4.340 -0.004 0.000 0.300 831 R C 0.231 176.465 176.300 -0.110 0.000 0.970 831 R CA -0.300 55.650 56.100 -0.252 0.000 1.102 831 R CB 0.776 30.863 30.300 -0.355 0.000 1.246 831 R HN 0.080 nan 8.270 nan 0.000 0.539 832 R N 0.601 121.071 120.500 -0.050 0.000 3.758 832 R HA -0.162 4.175 4.340 -0.004 0.000 0.299 832 R C -0.585 175.814 176.300 0.165 0.000 1.182 832 R CA 0.761 56.943 56.100 0.137 0.000 0.809 832 R CB -2.495 27.850 30.300 0.074 0.000 1.249 832 R HN 0.114 nan 8.270 nan 0.000 0.497 833 L N 0.545 121.833 121.223 0.107 0.000 2.287 833 L HA 0.529 4.867 4.340 -0.004 0.000 0.287 833 L C 0.575 177.525 176.870 0.134 0.000 1.022 833 L CA -1.153 53.708 54.840 0.034 0.000 0.814 833 L CB 1.594 43.580 42.059 -0.121 0.000 1.217 833 L HN -0.190 nan 8.230 nan 0.000 0.420 834 V N -1.018 118.959 119.914 0.104 0.000 2.439 834 V HA 0.257 4.375 4.120 -0.004 0.000 0.282 834 V C 0.801 176.972 176.094 0.128 0.000 1.039 834 V CA -0.589 61.806 62.300 0.158 0.000 0.913 834 V CB 1.278 33.154 31.823 0.087 0.000 0.983 834 V HN 0.711 nan 8.190 nan 0.000 0.460 835 H N 3.428 122.579 119.070 0.136 0.000 2.268 835 H HA 0.101 4.654 4.556 -0.005 0.000 0.304 835 H C 1.756 177.133 175.328 0.081 0.000 1.064 835 H CA 2.592 58.731 56.048 0.152 0.000 1.316 835 H CB 0.128 30.011 29.762 0.202 0.000 1.386 835 H HN 0.779 nan 8.280 nan 0.000 0.496 836 R N -1.689 118.952 120.500 0.235 0.000 3.405 836 R HA -0.151 4.187 4.340 -0.004 0.000 0.458 836 R C -1.012 175.375 176.300 0.145 0.000 0.589 836 R CA 1.048 57.172 56.100 0.040 0.000 1.480 836 R CB -1.416 28.766 30.300 -0.196 0.000 2.107 836 R HN 0.416 nan 8.270 nan 0.000 0.379 837 D N 0.397 120.977 120.400 0.299 0.000 2.319 837 D HA 0.333 4.971 4.640 -0.004 0.000 0.237 837 D C -1.455 175.090 176.300 0.407 0.000 1.353 837 D CA -0.167 53.995 54.000 0.269 0.000 0.992 837 D CB 0.881 41.748 40.800 0.112 0.000 1.368 837 D HN 0.086 nan 8.370 nan 0.000 0.564 838 L N 2.500 123.858 121.223 0.224 0.000 2.343 838 L HA 0.859 5.197 4.340 -0.004 0.000 0.278 838 L C -1.016 175.918 176.870 0.107 0.000 0.996 838 L CA -0.308 54.583 54.840 0.084 0.000 0.831 838 L CB 1.267 43.391 42.059 0.108 0.000 1.232 838 L HN 0.501 nan 8.230 nan 0.000 0.413 839 A N 2.918 125.740 122.820 0.003 0.000 2.604 839 A HA 0.663 4.981 4.320 -0.004 0.000 0.295 839 A C 0.447 178.065 177.584 0.056 0.000 1.067 839 A CA 0.085 52.146 52.037 0.040 0.000 0.683 839 A CB 1.304 20.036 19.000 -0.448 0.000 1.281 839 A HN 0.853 nan 8.150 nan 0.000 0.407 840 A N 0.822 123.740 122.820 0.164 0.000 2.054 840 A HA -0.236 4.082 4.320 -0.004 0.000 0.223 840 A C 1.856 179.446 177.584 0.010 0.000 1.169 840 A CA 2.302 54.391 52.037 0.087 0.000 0.655 840 A CB -0.598 18.496 19.000 0.157 0.000 0.812 840 A HN 0.942 nan 8.150 nan 0.000 0.462 841 R N -0.586 119.915 120.500 0.002 0.000 2.235 841 R HA 0.050 4.388 4.340 -0.004 0.000 0.213 841 R C 0.668 176.924 176.300 -0.073 0.000 1.059 841 R CA 1.321 57.400 56.100 -0.035 0.000 0.997 841 R CB -0.506 29.762 30.300 -0.054 0.000 0.884 841 R HN 0.575 nan 8.270 nan 0.000 0.462 842 N N 0.615 119.265 118.700 -0.082 0.000 2.453 842 N HA 0.170 4.907 4.740 -0.004 0.000 0.270 842 N C -1.564 173.880 175.510 -0.111 0.000 1.195 842 N CA -0.279 52.718 53.050 -0.087 0.000 0.902 842 N CB 1.249 39.713 38.487 -0.039 0.000 1.186 842 N HN -0.099 nan 8.380 nan 0.000 0.510 843 V N 1.662 121.497 119.914 -0.132 0.000 2.577 843 V HA 0.270 4.388 4.120 -0.004 0.000 0.294 843 V C -0.496 175.466 176.094 -0.220 0.000 1.052 843 V CA -0.885 61.306 62.300 -0.181 0.000 0.891 843 V CB 1.499 33.215 31.823 -0.179 0.000 1.017 843 V HN 0.066 nan 8.190 nan 0.000 0.436 844 L N 4.394 125.479 121.223 -0.229 0.000 2.479 844 L HA 0.583 4.921 4.340 -0.004 0.000 0.249 844 L C 0.272 176.947 176.870 -0.325 0.000 1.178 844 L CA -0.235 54.466 54.840 -0.230 0.000 0.811 844 L CB 1.202 43.146 42.059 -0.192 0.000 1.187 844 L HN 0.457 nan 8.230 nan 0.000 0.480 845 V N 0.976 120.705 119.914 -0.308 0.000 2.380 845 V HA 0.252 4.370 4.120 -0.004 0.000 0.272 845 V C 0.421 176.286 176.094 -0.381 0.000 1.011 845 V CA -0.768 61.253 62.300 -0.465 0.000 0.826 845 V CB 0.917 32.339 31.823 -0.669 0.000 1.040 845 V HN 0.668 nan 8.190 nan 0.000 0.441 846 K N 2.341 122.520 120.400 -0.369 0.000 2.546 846 K HA 0.315 4.633 4.320 -0.004 0.000 0.198 846 K C 0.047 176.454 176.600 -0.322 0.000 1.028 846 K CA 0.455 56.591 56.287 -0.253 0.000 1.150 846 K CB -0.395 31.913 32.500 -0.320 0.000 0.876 846 K HN 0.791 nan 8.250 nan 0.000 0.508 847 T N -0.005 114.113 114.554 -0.726 0.000 3.135 847 T HA -0.021 4.326 4.350 -0.004 0.000 0.414 847 T C -2.984 171.284 174.700 -0.719 0.000 1.587 847 T CA -0.716 60.879 62.100 -0.841 0.000 0.999 847 T CB 0.573 69.276 68.868 -0.275 0.000 1.686 847 T HN -0.075 nan 8.240 nan 0.000 0.462 848 P HA -0.044 nan 4.420 nan 0.000 0.261 848 P C 0.362 177.372 177.300 -0.484 0.000 1.288 848 P CA 1.047 63.820 63.100 -0.546 0.000 0.751 848 P CB 0.077 31.533 31.700 -0.406 0.000 1.103 849 Q N -2.499 117.151 119.800 -0.250 0.000 2.043 849 Q HA 0.126 4.464 4.340 -0.004 0.000 0.219 849 Q C 0.049 176.106 176.000 0.094 0.000 0.762 849 Q CA -0.165 55.612 55.803 -0.043 0.000 0.943 849 Q CB 0.798 29.524 28.738 -0.019 0.000 1.194 849 Q HN 0.457 nan 8.270 nan 0.000 0.447 850 H N 1.192 120.189 119.070 -0.120 0.000 3.036 850 H HA 0.412 4.964 4.556 -0.007 0.000 0.295 850 H C -1.051 174.183 175.328 -0.156 0.000 1.124 850 H CA -0.670 55.339 56.048 -0.065 0.000 1.507 850 H CB 0.995 30.713 29.762 -0.074 0.000 1.591 850 H HN -0.063 nan 8.280 nan 0.000 0.510 851 V N 2.356 122.247 119.914 -0.037 0.000 2.612 851 V HA 0.561 4.679 4.120 -0.004 0.000 0.301 851 V C -0.280 175.736 176.094 -0.130 0.000 1.046 851 V CA -0.852 61.289 62.300 -0.265 0.000 0.946 851 V CB 1.815 33.369 31.823 -0.447 0.000 1.003 851 V HN 0.608 nan 8.190 nan 0.000 0.459 852 K N 2.955 123.222 120.400 -0.221 0.000 2.444 852 K HA 0.711 5.029 4.320 -0.004 0.000 0.252 852 K C -1.263 175.226 176.600 -0.185 0.000 0.993 852 K CA -0.845 55.348 56.287 -0.157 0.000 0.847 852 K CB 2.772 35.139 32.500 -0.222 0.000 1.340 852 K HN 0.619 nan 8.250 nan 0.000 0.446 853 I N 1.452 121.921 120.570 -0.168 0.000 2.307 853 I HA 0.195 4.363 4.170 -0.004 0.000 0.289 853 I C 0.093 175.986 176.117 -0.373 0.000 1.021 853 I CA -0.427 60.744 61.300 -0.215 0.000 1.224 853 I CB 1.270 39.179 38.000 -0.152 0.000 1.376 853 I HN 0.508 nan 8.210 nan 0.000 0.470 854 T N 3.682 118.034 114.554 -0.336 0.000 2.884 854 T HA 0.182 4.530 4.350 -0.004 0.000 0.277 854 T C -0.646 173.805 174.700 -0.415 0.000 0.976 854 T CA -0.084 61.748 62.100 -0.446 0.000 0.956 854 T CB 0.565 69.259 68.868 -0.289 0.000 1.113 854 T HN 0.664 nan 8.240 nan 0.000 0.554 855 D N 1.615 121.743 120.400 -0.452 0.000 4.812 855 D HA -0.156 4.481 4.640 -0.004 0.000 0.234 855 D C -0.610 175.361 176.300 -0.548 0.000 1.107 855 D CA 1.358 55.129 54.000 -0.381 0.000 1.299 855 D CB -0.977 39.655 40.800 -0.281 0.000 0.750 855 D HN 0.618 nan 8.370 nan 0.000 0.391 856 F N -2.793 116.768 119.950 -0.650 0.000 2.728 856 F HA 0.421 4.945 4.527 -0.005 0.000 0.315 856 F C 0.849 176.400 175.800 -0.415 0.000 1.096 856 F CA -0.720 56.727 58.000 -0.922 0.000 0.997 856 F CB 0.900 39.380 39.000 -0.867 0.000 1.252 856 F HN 0.556 nan 8.300 nan 0.000 0.458 857 G N 1.784 110.463 108.800 -0.202 0.000 2.184 857 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.264 857 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.264 857 G C 0.560 175.392 174.900 -0.114 0.000 0.975 857 G CA 0.531 45.520 45.100 -0.184 0.000 0.642 857 G HN 0.753 nan 8.290 nan 0.000 0.536 858 L N 0.077 121.205 121.223 -0.160 0.000 1.988 858 L HA -0.006 4.332 4.340 -0.004 0.000 0.207 858 L C 3.364 180.292 176.870 0.097 0.000 1.071 858 L CA 2.018 56.771 54.840 -0.144 0.000 0.744 858 L CB -0.930 40.791 42.059 -0.564 0.000 0.893 858 L HN 0.429 nan 8.230 nan 0.000 0.433 859 A N 0.033 123.006 122.820 0.254 0.000 1.971 859 A HA -0.269 4.049 4.320 -0.004 0.000 0.222 859 A C 1.575 179.230 177.584 0.119 0.000 1.182 859 A CA 1.560 53.807 52.037 0.351 0.000 0.649 859 A CB -0.527 18.581 19.000 0.181 0.000 0.818 859 A HN 0.320 nan 8.150 nan 0.000 0.458 876 V N 0.589 120.515 119.914 0.020 0.000 2.850 876 V HA 0.680 4.798 4.120 -0.004 0.000 0.315 876 V C -2.449 173.702 176.094 0.095 0.000 1.064 876 V CA -1.924 60.407 62.300 0.052 0.000 0.979 876 V CB 1.201 33.067 31.823 0.072 0.000 1.039 876 V HN 0.116 nan 8.190 nan 0.000 0.452 877 P HA 0.156 nan 4.420 nan 0.000 0.231 877 P C 1.197 178.680 177.300 0.305 0.000 1.756 877 P CA -0.142 63.087 63.100 0.214 0.000 0.990 877 P CB -0.144 31.634 31.700 0.129 0.000 1.973 878 I N 0.392 121.077 120.570 0.191 0.000 2.194 878 I HA -0.240 3.927 4.170 -0.004 0.000 0.246 878 I C 1.390 177.549 176.117 0.069 0.000 1.093 878 I CA 1.556 62.906 61.300 0.082 0.000 1.355 878 I CB -1.784 36.211 38.000 -0.008 0.000 1.046 878 I HN 0.165 nan 8.210 nan 0.000 0.413 879 K N -0.444 120.047 120.400 0.151 0.000 2.574 879 K HA -0.097 4.220 4.320 -0.004 0.000 0.193 879 K C 1.506 178.082 176.600 -0.040 0.000 1.035 879 K CA 0.815 57.070 56.287 -0.054 0.000 0.982 879 K CB -0.046 32.437 32.500 -0.028 0.000 0.795 879 K HN 0.567 nan 8.250 nan 0.000 0.491 880 W N 0.608 121.975 121.300 0.112 0.000 4.011 880 W HA 0.178 4.836 4.660 -0.002 0.000 0.213 880 W C 0.880 177.531 176.519 0.220 0.000 1.060 880 W CA -0.427 57.050 57.345 0.219 0.000 1.775 880 W CB 0.070 29.662 29.460 0.219 0.000 0.793 880 W HN -0.033 nan 8.180 nan 0.000 0.863 881 M N 1.388 121.187 119.600 0.333 0.000 2.099 881 M HA 0.252 4.729 4.480 -0.004 0.000 0.249 881 M C 0.547 176.625 176.300 -0.370 0.000 1.211 881 M CA 0.902 56.262 55.300 0.100 0.000 1.056 881 M CB -0.377 32.269 32.600 0.077 0.000 1.300 881 M HN -0.147 nan 8.290 nan 0.000 0.397 882 A N 0.079 122.537 122.820 -0.603 0.000 2.806 882 A HA 0.606 4.923 4.320 -0.004 0.000 0.254 882 A C 0.976 178.049 177.584 -0.853 0.000 1.437 882 A CA -0.750 50.534 52.037 -1.254 0.000 0.903 882 A CB 0.188 18.675 19.000 -0.855 0.000 1.609 882 A HN 0.945 nan 8.150 nan 0.000 0.505 883 L N -0.481 120.261 121.223 -0.800 0.000 2.007 883 L HA -0.101 4.237 4.340 -0.004 0.000 0.205 883 L C 2.888 179.527 176.870 -0.386 0.000 1.073 883 L CA 1.792 56.350 54.840 -0.471 0.000 0.744 883 L CB -0.499 41.370 42.059 -0.317 0.000 0.898 883 L HN 0.974 nan 8.230 nan 0.000 0.435 884 E N -0.273 119.744 120.200 -0.304 0.000 2.023 884 E HA -0.231 4.117 4.350 -0.004 0.000 0.196 884 E C 1.964 178.359 176.600 -0.342 0.000 1.003 884 E CA 1.934 58.209 56.400 -0.208 0.000 0.809 884 E CB -0.690 28.977 29.700 -0.055 0.000 0.755 884 E HN 0.399 nan 8.360 nan 0.000 0.449 885 S N 1.699 117.134 115.700 -0.442 0.000 2.380 885 S HA -0.169 4.299 4.470 -0.004 0.000 0.229 885 S C 2.208 176.543 174.600 -0.441 0.000 1.043 885 S CA 1.749 59.535 58.200 -0.690 0.000 1.038 885 S CB -0.485 62.170 63.200 -0.907 0.000 0.872 885 S HN 0.285 nan 8.310 nan 0.000 0.456 886 I N 0.249 120.605 120.570 -0.357 0.000 2.353 886 I HA -0.092 4.076 4.170 -0.004 0.000 0.248 886 I C 1.973 177.920 176.117 -0.283 0.000 1.119 886 I CA 0.786 61.931 61.300 -0.259 0.000 1.417 886 I CB -0.286 37.563 38.000 -0.252 0.000 1.078 886 I HN 0.173 nan 8.210 nan 0.000 0.421 887 L N -0.046 120.924 121.223 -0.422 0.000 2.071 887 L HA -0.042 4.296 4.340 -0.004 0.000 0.201 887 L C 1.202 177.713 176.870 -0.598 0.000 1.076 887 L CA 1.412 55.891 54.840 -0.602 0.000 0.755 887 L CB -0.409 41.070 42.059 -0.967 0.000 0.915 887 L HN 0.275 nan 8.230 nan 0.000 0.445 888 H N -0.252 118.739 119.070 -0.131 0.000 2.412 888 H HA 0.350 4.904 4.556 -0.004 0.000 0.239 888 H C -0.223 175.027 175.328 -0.128 0.000 1.388 888 H CA -0.545 55.440 56.048 -0.105 0.000 1.148 888 H CB -0.269 29.440 29.762 -0.089 0.000 1.637 888 H HN 0.134 nan 8.280 nan 0.000 0.542 889 R N 1.255 121.702 120.500 -0.088 0.000 2.053 889 R HA -0.168 4.170 4.340 -0.004 0.000 0.197 889 R C -0.089 176.142 176.300 -0.115 0.000 0.634 889 R CA 0.442 56.491 56.100 -0.084 0.000 0.415 889 R CB -1.234 29.104 30.300 0.064 0.000 1.415 889 R HN 0.527 nan 8.270 nan 0.000 0.550 890 I N 1.096 121.483 120.570 -0.305 0.000 2.362 890 I HA 0.277 4.445 4.170 -0.004 0.000 0.289 890 I C -0.797 175.077 176.117 -0.405 0.000 0.994 890 I CA -1.116 60.065 61.300 -0.197 0.000 1.158 890 I CB 0.774 38.728 38.000 -0.077 0.000 1.315 890 I HN 0.050 nan 8.210 nan 0.000 0.451 891 Y N 5.165 125.472 120.300 0.011 0.000 2.350 891 Y HA 0.569 5.117 4.550 -0.003 0.000 0.338 891 Y C 0.290 176.185 175.900 -0.007 0.000 0.961 891 Y CA -0.520 57.593 58.100 0.022 0.000 1.100 891 Y CB 2.153 40.638 38.460 0.042 0.000 1.179 891 Y HN 0.482 nan 8.280 nan 0.000 0.454 892 T N -0.636 113.996 114.554 0.130 0.000 2.816 892 T HA 0.252 4.600 4.350 -0.004 0.000 0.299 892 T C 0.393 175.148 174.700 0.091 0.000 1.230 892 T CA -0.561 61.540 62.100 0.002 0.000 1.007 892 T CB 0.647 69.506 68.868 -0.016 0.000 1.289 892 T HN 0.820 nan 8.240 nan 0.000 0.508 893 H N 0.164 119.346 119.070 0.187 0.000 2.539 893 H HA -0.059 4.495 4.556 -0.004 0.000 0.292 893 H C 1.635 177.101 175.328 0.230 0.000 1.069 893 H CA 1.045 57.240 56.048 0.244 0.000 1.244 893 H CB 0.345 30.231 29.762 0.207 0.000 1.365 893 H HN 0.220 nan 8.280 nan 0.000 0.575 894 Q N -0.421 119.524 119.800 0.242 0.000 2.376 894 Q HA -0.018 4.319 4.340 -0.004 0.000 0.206 894 Q C 2.463 178.599 176.000 0.227 0.000 0.921 894 Q CA 0.820 56.730 55.803 0.177 0.000 0.911 894 Q CB 0.291 29.103 28.738 0.123 0.000 1.032 894 Q HN 0.394 nan 8.270 nan 0.000 0.510 895 S N 0.039 115.879 115.700 0.233 0.000 2.406 895 S HA -0.115 4.353 4.470 -0.004 0.000 0.228 895 S C 1.164 176.000 174.600 0.393 0.000 1.020 895 S CA 1.215 59.560 58.200 0.242 0.000 0.965 895 S CB -0.047 63.266 63.200 0.189 0.000 0.798 895 S HN 0.225 nan 8.310 nan 0.000 0.488 896 D N 1.648 122.315 120.400 0.444 0.000 2.123 896 D HA -0.032 4.606 4.640 -0.004 0.000 0.200 896 D C 2.188 178.851 176.300 0.604 0.000 0.976 896 D CA 1.396 55.723 54.000 0.545 0.000 0.831 896 D CB -0.713 40.442 40.800 0.591 0.000 0.974 896 D HN 0.396 nan 8.370 nan 0.000 0.469 897 V N 0.801 120.980 119.914 0.441 0.000 2.527 897 V HA -0.223 3.895 4.120 -0.004 0.000 0.255 897 V C 2.085 178.446 176.094 0.445 0.000 1.081 897 V CA 1.259 63.685 62.300 0.210 0.000 1.092 897 V CB -0.612 31.130 31.823 -0.134 0.000 0.673 897 V HN 0.353 nan 8.190 nan 0.000 0.470 898 W N 1.132 122.627 121.300 0.324 0.000 2.494 898 W HA -0.020 4.637 4.660 -0.005 0.000 0.286 898 W C 2.366 179.147 176.519 0.437 0.000 1.218 898 W CA 1.389 58.970 57.345 0.394 0.000 1.313 898 W CB -0.208 29.419 29.460 0.277 0.000 1.105 898 W HN 0.348 nan 8.180 nan 0.000 0.561 899 S N 0.072 116.236 115.700 0.774 0.000 2.428 899 S HA -0.192 4.276 4.470 -0.004 0.000 0.230 899 S C 1.387 176.374 174.600 0.646 0.000 1.014 899 S CA 1.264 59.890 58.200 0.711 0.000 0.957 899 S CB -0.672 62.892 63.200 0.607 0.000 0.784 899 S HN 0.385 nan 8.310 nan 0.000 0.499 900 Y N 2.480 123.068 120.300 0.480 0.000 2.114 900 Y HA 0.095 4.642 4.550 -0.004 0.000 0.284 900 Y C 2.462 178.592 175.900 0.382 0.000 1.119 900 Y CA 1.270 59.615 58.100 0.408 0.000 1.108 900 Y CB -1.215 37.517 38.460 0.453 0.000 0.995 900 Y HN 0.175 nan 8.280 nan 0.000 0.491 901 G N -0.017 108.901 108.800 0.196 0.000 2.517 901 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.222 901 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.222 901 G C 1.555 176.616 174.900 0.269 0.000 1.109 901 G CA 1.700 46.785 45.100 -0.024 0.000 0.746 901 G HN 0.412 nan 8.290 nan 0.000 0.576 902 V N 0.552 120.754 119.914 0.479 0.000 2.302 902 V HA -0.130 3.988 4.120 -0.004 0.000 0.243 902 V C 3.056 179.369 176.094 0.364 0.000 1.036 902 V CA 2.213 64.750 62.300 0.395 0.000 1.020 902 V CB -1.096 30.770 31.823 0.072 0.000 0.657 902 V HN 0.377 nan 8.190 nan 0.000 0.453 903 T N 1.282 116.068 114.554 0.385 0.000 2.685 903 T HA -0.255 4.092 4.350 -0.004 0.000 0.268 903 T C 1.986 176.842 174.700 0.260 0.000 1.034 903 T CA 2.158 64.505 62.100 0.411 0.000 1.149 903 T CB -0.574 68.501 68.868 0.347 0.000 0.860 903 T HN 0.509 nan 8.240 nan 0.000 0.449 904 V N -0.735 119.237 119.914 0.097 0.000 2.343 904 V HA -0.141 3.977 4.120 -0.004 0.000 0.247 904 V C 2.064 178.250 176.094 0.152 0.000 1.051 904 V CA 1.669 63.996 62.300 0.045 0.000 1.036 904 V CB -1.283 30.458 31.823 -0.137 0.000 0.654 904 V HN 0.671 nan 8.190 nan 0.000 0.451 905 W N 2.735 124.073 121.300 0.063 0.000 2.302 905 W HA -0.272 4.385 4.660 -0.004 0.000 0.320 905 W C 2.531 179.070 176.519 0.033 0.000 1.241 905 W CA 3.146 60.534 57.345 0.072 0.000 1.264 905 W CB -0.359 29.202 29.460 0.168 0.000 1.154 905 W HN 0.600 nan 8.180 nan 0.000 0.483 906 E N -0.459 119.955 120.200 0.357 0.000 2.209 906 E HA -0.252 4.096 4.350 -0.004 0.000 0.196 906 E C 1.951 178.568 176.600 0.028 0.000 0.993 906 E CA 1.457 57.952 56.400 0.158 0.000 0.819 906 E CB -0.850 29.103 29.700 0.421 0.000 0.745 906 E HN 0.312 nan 8.360 nan 0.000 0.477 907 L N 0.040 121.314 121.223 0.085 0.000 2.072 907 L HA -0.043 4.295 4.340 -0.004 0.000 0.205 907 L C 2.351 179.209 176.870 -0.020 0.000 1.079 907 L CA 1.492 56.410 54.840 0.130 0.000 0.752 907 L CB -0.363 41.811 42.059 0.191 0.000 0.906 907 L HN 0.163 nan 8.230 nan 0.000 0.436 908 M N -1.082 118.398 119.600 -0.200 0.000 2.132 908 M HA -0.102 4.375 4.480 -0.004 0.000 0.263 908 M C 1.889 177.730 176.300 -0.765 0.000 1.065 908 M CA 1.712 56.771 55.300 -0.403 0.000 1.122 908 M CB -0.690 31.712 32.600 -0.330 0.000 1.365 908 M HN 0.340 nan 8.290 nan 0.000 0.411 909 T N -1.403 112.698 114.554 -0.757 0.000 3.434 909 T HA 0.079 4.427 4.350 -0.004 0.000 0.249 909 T C -0.372 174.068 174.700 -0.432 0.000 1.050 909 T CA -0.465 61.173 62.100 -0.771 0.000 0.952 909 T CB -1.307 66.932 68.868 -1.048 0.000 1.046 909 T HN 0.189 nan 8.240 nan 0.000 0.590 910 F N 0.838 120.716 119.950 -0.119 0.000 2.384 910 F HA 0.005 4.530 4.527 -0.004 0.000 0.199 910 F C 1.217 177.017 175.800 -0.000 0.000 1.027 910 F CA 0.607 58.602 58.000 -0.009 0.000 0.870 910 F CB -2.278 36.725 39.000 0.006 0.000 0.895 910 F HN 0.695 nan 8.300 nan 0.000 0.818 911 G N 2.075 110.980 108.800 0.174 0.000 2.415 911 G HA2 0.051 4.009 3.960 -0.004 0.000 0.189 911 G HA3 0.051 4.009 3.960 -0.004 0.000 0.189 911 G C -0.125 174.850 174.900 0.126 0.000 0.317 911 G CA 0.282 45.483 45.100 0.168 0.000 0.991 911 G HN 1.196 nan 8.290 nan 0.000 0.415 912 S N 2.456 118.229 115.700 0.122 0.000 2.673 912 S HA 0.326 4.794 4.470 -0.004 0.000 0.256 912 S C 0.018 174.815 174.600 0.328 0.000 1.141 912 S CA -1.118 57.165 58.200 0.139 0.000 1.109 912 S CB 1.278 64.448 63.200 -0.049 0.000 1.101 912 S HN 0.826 nan 8.310 nan 0.000 0.471 913 K N 3.610 124.184 120.400 0.289 0.000 2.323 913 K HA -0.043 4.275 4.320 -0.004 0.000 0.262 913 K C -2.315 174.437 176.600 0.252 0.000 1.238 913 K CA -0.339 56.128 56.287 0.300 0.000 1.249 913 K CB -0.772 31.873 32.500 0.242 0.000 0.805 913 K HN 0.303 nan 8.250 nan 0.000 0.489 914 P HA -0.127 nan 4.420 nan 0.000 0.263 914 P C -0.693 176.547 177.300 -0.101 0.000 1.195 914 P CA 0.350 63.265 63.100 -0.309 0.000 0.762 914 P CB 0.183 31.453 31.700 -0.717 0.000 0.799 915 Y N -0.739 119.452 120.300 -0.181 0.000 4.912 915 Y HA -0.203 4.344 4.550 -0.004 0.000 0.252 915 Y C 0.710 176.596 175.900 -0.023 0.000 0.965 915 Y CA 0.288 58.317 58.100 -0.119 0.000 1.978 915 Y CB -2.908 35.460 38.460 -0.153 0.000 1.477 915 Y HN 0.334 nan 8.280 nan 0.000 0.606 916 D N 1.178 121.652 120.400 0.122 0.000 3.465 916 D HA 0.248 4.886 4.640 -0.004 0.000 0.252 916 D C 1.171 177.529 176.300 0.096 0.000 1.399 916 D CA 2.719 56.790 54.000 0.119 0.000 0.946 916 D CB -0.278 40.590 40.800 0.114 0.000 1.183 916 D HN 0.725 nan 8.370 nan 0.000 0.622 917 G N 3.252 112.108 108.800 0.094 0.000 2.906 917 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.196 917 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.196 917 G C 0.346 175.284 174.900 0.063 0.000 2.215 917 G CA -0.185 44.957 45.100 0.071 0.000 1.518 917 G HN 0.495 nan 8.290 nan 0.000 0.495 918 I N 2.202 122.815 120.570 0.072 0.000 3.224 918 I HA 0.214 4.381 4.170 -0.004 0.000 0.306 918 I C -2.412 173.717 176.117 0.020 0.000 1.231 918 I CA -0.752 60.576 61.300 0.047 0.000 1.421 918 I CB -1.135 36.903 38.000 0.062 0.000 1.315 918 I HN 0.102 nan 8.210 nan 0.000 0.581 919 P HA 0.362 nan 4.420 nan 0.000 0.300 919 P C 0.432 177.700 177.300 -0.052 0.000 1.356 919 P CA -0.330 62.760 63.100 -0.017 0.000 0.823 919 P CB 1.654 33.346 31.700 -0.012 0.000 0.934 920 A N 3.589 126.377 122.820 -0.052 0.000 2.030 920 A HA -0.350 3.967 4.320 -0.004 0.000 0.226 920 A C 2.285 179.811 177.584 -0.098 0.000 1.282 920 A CA 3.067 55.054 52.037 -0.083 0.000 0.691 920 A CB -1.702 17.277 19.000 -0.035 0.000 0.829 920 A HN 0.573 nan 8.150 nan 0.000 0.497 921 S N -0.530 115.129 115.700 -0.067 0.000 2.338 921 S HA -0.237 4.231 4.470 -0.004 0.000 0.218 921 S C 1.816 176.369 174.600 -0.078 0.000 1.032 921 S CA 1.526 59.686 58.200 -0.067 0.000 0.999 921 S CB -0.691 62.483 63.200 -0.044 0.000 0.905 921 S HN 0.693 nan 8.310 nan 0.000 0.439 922 E N 0.324 120.484 120.200 -0.066 0.000 2.444 922 E HA -0.158 4.190 4.350 -0.004 0.000 0.204 922 E C 1.583 178.130 176.600 -0.089 0.000 1.049 922 E CA 0.812 57.176 56.400 -0.060 0.000 0.872 922 E CB -0.347 29.330 29.700 -0.038 0.000 0.791 922 E HN 0.649 nan 8.360 nan 0.000 0.548 923 I N 0.506 120.992 120.570 -0.141 0.000 2.133 923 I HA -0.307 3.861 4.170 -0.004 0.000 0.238 923 I C 2.290 178.316 176.117 -0.151 0.000 1.074 923 I CA 1.520 62.697 61.300 -0.205 0.000 1.342 923 I CB -0.315 37.496 38.000 -0.315 0.000 1.053 923 I HN 0.154 nan 8.210 nan 0.000 0.404 924 S N 0.104 115.718 115.700 -0.143 0.000 2.409 924 S HA -0.315 4.153 4.470 -0.004 0.000 0.237 924 S C 2.072 176.617 174.600 -0.092 0.000 1.060 924 S CA 1.843 59.963 58.200 -0.133 0.000 1.052 924 S CB -1.398 61.726 63.200 -0.127 0.000 0.871 924 S HN 0.661 nan 8.310 nan 0.000 0.465 925 S N 3.516 119.173 115.700 -0.071 0.000 2.336 925 S HA -0.063 4.405 4.470 -0.004 0.000 0.216 925 S C 2.065 176.650 174.600 -0.024 0.000 1.032 925 S CA 0.775 58.950 58.200 -0.042 0.000 0.973 925 S CB -1.129 62.052 63.200 -0.033 0.000 0.888 925 S HN 0.712 nan 8.310 nan 0.000 0.455 926 I N 1.584 122.138 120.570 -0.027 0.000 2.229 926 I HA -0.246 3.921 4.170 -0.004 0.000 0.250 926 I C 2.166 178.296 176.117 0.023 0.000 1.096 926 I CA 1.860 63.161 61.300 0.001 0.000 1.358 926 I CB -0.743 37.258 38.000 0.003 0.000 1.047 926 I HN 0.346 nan 8.210 nan 0.000 0.422 927 L N 0.006 121.238 121.223 0.015 0.000 2.095 927 L HA 0.021 4.359 4.340 -0.004 0.000 0.204 927 L C 2.466 179.372 176.870 0.060 0.000 1.080 927 L CA 1.096 55.976 54.840 0.067 0.000 0.759 927 L CB -1.163 40.947 42.059 0.085 0.000 0.914 927 L HN 0.198 nan 8.230 nan 0.000 0.439 928 E N 1.397 121.608 120.200 0.018 0.000 2.394 928 E HA -0.213 4.135 4.350 -0.004 0.000 0.202 928 E C 0.547 177.164 176.600 0.030 0.000 1.029 928 E CA 1.273 57.682 56.400 0.015 0.000 0.855 928 E CB 0.024 29.720 29.700 -0.006 0.000 0.770 928 E HN 0.564 nan 8.360 nan 0.000 0.527 929 K N -1.396 119.026 120.400 0.036 0.000 2.706 929 K HA 0.306 4.624 4.320 -0.004 0.000 0.203 929 K C -0.055 176.574 176.600 0.048 0.000 1.102 929 K CA 0.093 56.401 56.287 0.036 0.000 1.058 929 K CB 1.016 33.531 32.500 0.025 0.000 0.779 929 K HN 0.020 nan 8.250 nan 0.000 0.483 930 G N 1.505 110.347 108.800 0.069 0.000 2.329 930 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.204 930 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.204 930 G C -0.498 174.438 174.900 0.060 0.000 0.435 930 G CA 0.425 45.572 45.100 0.078 0.000 0.977 930 G HN 0.491 nan 8.290 nan 0.000 0.366 931 E N 0.788 121.024 120.200 0.059 0.000 2.446 931 E HA 0.657 5.005 4.350 -0.004 0.000 0.269 931 E C 1.005 177.622 176.600 0.028 0.000 0.977 931 E CA -1.171 55.258 56.400 0.047 0.000 0.854 931 E CB 1.363 31.090 29.700 0.044 0.000 1.545 931 E HN 0.558 nan 8.360 nan 0.000 0.448 932 R N -0.305 120.202 120.500 0.011 0.000 3.249 932 R HA -0.213 4.124 4.340 -0.004 0.000 0.671 932 R C -0.226 175.968 176.300 -0.176 0.000 0.241 932 R CA 1.467 57.526 56.100 -0.068 0.000 2.057 932 R CB -0.801 29.455 30.300 -0.072 0.000 0.769 932 R HN 0.659 nan 8.270 nan 0.000 0.655 933 L N -2.254 118.723 121.223 -0.412 0.000 3.471 933 L HA -0.157 4.180 4.340 -0.004 0.000 0.454 933 L C -1.602 175.259 176.870 -0.014 0.000 1.286 933 L CA 0.467 54.952 54.840 -0.592 0.000 0.872 933 L CB -1.602 39.967 42.059 -0.816 0.000 1.842 933 L HN 0.673 nan 8.230 nan 0.000 0.801 934 P HA -0.110 nan 4.420 nan 0.000 0.274 934 P C -0.035 177.338 177.300 0.121 0.000 1.248 934 P CA 0.258 63.448 63.100 0.150 0.000 0.827 934 P CB 0.437 32.201 31.700 0.107 0.000 0.972 935 Q N 1.197 120.849 119.800 -0.247 0.000 2.322 935 Q HA 0.226 4.564 4.340 -0.004 0.000 0.256 935 Q C -1.921 173.887 176.000 -0.320 0.000 0.960 935 Q CA -2.257 53.117 55.803 -0.715 0.000 0.934 935 Q CB 0.465 28.634 28.738 -0.949 0.000 1.200 935 Q HN 0.244 nan 8.270 nan 0.000 0.435 936 P HA -0.060 nan 4.420 nan 0.000 0.247 936 P C -2.259 174.870 177.300 -0.285 0.000 1.147 936 P CA -0.569 62.309 63.100 -0.371 0.000 0.964 936 P CB 0.350 31.774 31.700 -0.459 0.000 0.944 937 P HA -0.333 nan 4.420 nan 0.000 0.224 937 P C 1.684 178.895 177.300 -0.149 0.000 0.837 937 P CA 1.414 64.421 63.100 -0.156 0.000 1.060 937 P CB -0.434 31.184 31.700 -0.135 0.000 0.717 938 I N -0.674 119.795 120.570 -0.168 0.000 2.224 938 I HA -0.331 3.836 4.170 -0.004 0.000 0.223 938 I C 1.076 177.128 176.117 -0.109 0.000 0.979 938 I CA 1.851 63.073 61.300 -0.130 0.000 1.295 938 I CB -1.002 36.896 38.000 -0.171 0.000 1.002 938 I HN 0.227 nan 8.210 nan 0.000 0.381 939 C N 2.967 122.187 119.300 -0.133 0.000 1.842 939 C HA -0.124 4.334 4.460 -0.004 0.000 0.412 939 C C 1.444 176.405 174.990 -0.049 0.000 1.526 939 C CA 1.026 59.998 59.018 -0.078 0.000 1.520 939 C CB -1.306 26.372 27.740 -0.104 0.000 2.734 939 C HN 0.742 nan 8.230 nan 0.000 0.564 940 T N 3.404 117.970 114.554 0.019 0.000 3.225 940 T HA 0.369 4.716 4.350 -0.004 0.000 0.347 940 T C 1.306 176.037 174.700 0.051 0.000 1.254 940 T CA 0.707 62.832 62.100 0.041 0.000 0.950 940 T CB 0.132 69.062 68.868 0.104 0.000 1.873 940 T HN 0.647 nan 8.240 nan 0.000 0.563 941 I N 0.186 120.803 120.570 0.078 0.000 2.405 941 I HA 0.125 4.293 4.170 -0.004 0.000 0.236 941 I C 2.281 178.447 176.117 0.081 0.000 1.071 941 I CA 0.836 62.190 61.300 0.090 0.000 1.398 941 I CB -0.745 37.297 38.000 0.070 0.000 1.162 941 I HN 0.504 nan 8.210 nan 0.000 0.432 942 D N 1.146 121.588 120.400 0.071 0.000 2.170 942 D HA -0.201 4.437 4.640 -0.004 0.000 0.193 942 D C 2.272 178.523 176.300 -0.081 0.000 1.004 942 D CA 1.577 55.578 54.000 0.000 0.000 0.860 942 D CB -0.382 40.444 40.800 0.044 0.000 0.931 942 D HN 0.103 nan 8.370 nan 0.000 0.448 943 V N 0.075 119.955 119.914 -0.057 0.000 2.233 943 V HA -0.301 3.817 4.120 -0.004 0.000 0.247 943 V C 2.005 178.085 176.094 -0.024 0.000 1.050 943 V CA 1.657 63.904 62.300 -0.090 0.000 1.010 943 V CB -0.648 31.177 31.823 0.002 0.000 0.637 943 V HN 0.255 nan 8.190 nan 0.000 0.444 944 Y N 0.235 120.465 120.300 -0.117 0.000 2.102 944 Y HA -0.313 4.234 4.550 -0.004 0.000 0.280 944 Y C 2.523 178.284 175.900 -0.233 0.000 1.178 944 Y CA 1.705 59.717 58.100 -0.148 0.000 1.146 944 Y CB -0.605 37.804 38.460 -0.085 0.000 0.968 944 Y HN 0.177 nan 8.280 nan 0.000 0.504 945 M N -0.408 119.091 119.600 -0.169 0.000 2.331 945 M HA -0.231 4.247 4.480 -0.004 0.000 0.260 945 M C 1.737 177.834 176.300 -0.338 0.000 1.072 945 M CA 1.149 56.279 55.300 -0.284 0.000 1.065 945 M CB -1.310 31.185 32.600 -0.175 0.000 1.392 945 M HN 0.254 nan 8.290 nan 0.000 0.427 946 I N -1.479 118.907 120.570 -0.308 0.000 2.406 946 I HA -0.113 4.055 4.170 -0.004 0.000 0.249 946 I C 2.309 178.180 176.117 -0.409 0.000 1.122 946 I CA 0.998 62.104 61.300 -0.324 0.000 1.431 946 I CB -1.377 36.412 38.000 -0.352 0.000 1.087 946 I HN 0.277 nan 8.210 nan 0.000 0.424 947 M N -0.137 119.167 119.600 -0.494 0.000 2.200 947 M HA -0.084 4.393 4.480 -0.004 0.000 0.265 947 M C 2.364 177.582 176.300 -1.803 0.000 1.066 947 M CA 1.117 55.879 55.300 -0.897 0.000 1.127 947 M CB -0.054 32.240 32.600 -0.511 0.000 1.379 947 M HN 0.032 nan 8.290 nan 0.000 0.420 948 V N 0.460 119.583 119.914 -1.318 0.000 2.302 948 V HA -0.243 3.874 4.120 -0.004 0.000 0.243 948 V C 2.243 177.936 176.094 -0.668 0.000 1.036 948 V CA 1.711 63.374 62.300 -1.063 0.000 1.020 948 V CB -0.572 30.752 31.823 -0.832 0.000 0.657 948 V HN 0.455 nan 8.190 nan 0.000 0.453 949 K N -0.756 119.343 120.400 -0.501 0.000 2.293 949 K HA -0.252 4.065 4.320 -0.004 0.000 0.204 949 K C 1.889 178.324 176.600 -0.275 0.000 1.045 949 K CA 1.991 58.095 56.287 -0.306 0.000 0.933 949 K CB -0.366 31.985 32.500 -0.248 0.000 0.736 949 K HN 0.531 nan 8.250 nan 0.000 0.463 950 C N 0.233 119.274 119.300 -0.432 0.000 2.539 950 C HA 0.078 4.535 4.460 -0.004 0.000 0.268 950 C C 0.544 175.400 174.990 -0.224 0.000 1.395 950 C CA -0.534 58.309 59.018 -0.291 0.000 1.757 950 C CB -0.759 26.803 27.740 -0.297 0.000 1.851 950 C HN 0.566 nan 8.230 nan 0.000 0.545 951 W N 0.255 121.249 121.300 -0.511 0.000 2.824 951 W HA 0.505 5.162 4.660 -0.005 0.000 0.435 951 W C -0.009 176.286 176.519 -0.373 0.000 0.765 951 W CA -1.330 55.394 57.345 -1.036 0.000 2.346 951 W CB -1.282 27.513 29.460 -1.108 0.000 1.275 951 W HN 0.158 nan 8.180 nan 0.000 0.831 952 M N 0.172 119.858 119.600 0.144 0.000 2.249 952 M HA 0.201 4.678 4.480 -0.004 0.000 0.351 952 M C 1.206 177.729 176.300 0.372 0.000 1.180 952 M CA -0.072 55.348 55.300 0.201 0.000 1.127 952 M CB 1.242 33.900 32.600 0.097 0.000 1.546 952 M HN -0.079 nan 8.290 nan 0.000 0.461 953 I N 0.649 121.381 120.570 0.270 0.000 2.676 953 I HA -0.098 4.070 4.170 -0.004 0.000 0.259 953 I C 0.587 176.787 176.117 0.138 0.000 1.194 953 I CA 0.876 62.303 61.300 0.213 0.000 1.473 953 I CB -0.313 37.768 38.000 0.135 0.000 1.096 953 I HN 0.578 nan 8.210 nan 0.000 0.443 954 D N 0.724 121.195 120.400 0.119 0.000 2.479 954 D HA 0.370 5.008 4.640 -0.004 0.000 0.218 954 D C 1.333 177.686 176.300 0.088 0.000 1.131 954 D CA 0.216 54.264 54.000 0.080 0.000 0.916 954 D CB 0.843 41.675 40.800 0.054 0.000 1.022 954 D HN 0.143 nan 8.370 nan 0.000 0.515 955 A N 3.956 126.832 122.820 0.093 0.000 1.893 955 A HA -0.317 4.001 4.320 -0.004 0.000 0.222 955 A C 1.778 179.403 177.584 0.068 0.000 1.309 955 A CA 2.003 54.098 52.037 0.095 0.000 0.681 955 A CB -0.766 18.278 19.000 0.072 0.000 0.842 955 A HN 0.568 nan 8.150 nan 0.000 0.468 956 D N -0.965 119.464 120.400 0.048 0.000 2.417 956 D HA -0.056 4.581 4.640 -0.004 0.000 0.225 956 D C 1.851 178.165 176.300 0.024 0.000 0.983 956 D CA 1.086 55.106 54.000 0.033 0.000 0.949 956 D CB -0.069 40.746 40.800 0.025 0.000 0.879 956 D HN 0.498 nan 8.370 nan 0.000 0.520 957 S N -1.125 114.595 115.700 0.033 0.000 2.502 957 S HA 0.095 4.563 4.470 -0.004 0.000 0.228 957 S C 1.005 175.608 174.600 0.004 0.000 1.061 957 S CA -0.309 57.902 58.200 0.019 0.000 0.935 957 S CB 0.409 63.628 63.200 0.031 0.000 0.809 957 S HN 0.011 nan 8.310 nan 0.000 0.510 958 R N 1.775 122.290 120.500 0.025 0.000 2.971 958 R HA 0.187 4.525 4.340 -0.004 0.000 0.278 958 R C -2.636 173.634 176.300 -0.051 0.000 1.022 958 R CA -0.480 55.618 56.100 -0.003 0.000 1.187 958 R CB -0.265 30.059 30.300 0.040 0.000 1.126 958 R HN 0.253 nan 8.270 nan 0.000 0.510 959 P HA 0.219 nan 4.420 nan 0.000 0.295 959 P C -1.392 175.799 177.300 -0.181 0.000 1.404 959 P CA -0.780 62.254 63.100 -0.109 0.000 0.939 959 P CB 1.340 32.976 31.700 -0.106 0.000 1.033 960 K N 2.330 122.636 120.400 -0.157 0.000 2.561 960 K HA -0.006 4.312 4.320 -0.004 0.000 0.280 960 K C 0.736 177.227 176.600 -0.182 0.000 0.975 960 K CA 0.517 56.678 56.287 -0.210 0.000 1.024 960 K CB -0.351 32.117 32.500 -0.054 0.000 0.883 960 K HN 0.327 nan 8.250 nan 0.000 0.496 961 F N 1.315 121.269 119.950 0.007 0.000 2.147 961 F HA -0.278 4.248 4.527 -0.001 0.000 0.301 961 F C 1.898 177.694 175.800 -0.006 0.000 1.084 961 F CA 1.359 59.340 58.000 -0.031 0.000 1.268 961 F CB -0.372 38.585 39.000 -0.073 0.000 1.009 961 F HN 0.483 nan 8.300 nan 0.000 0.486 962 R N 0.548 121.161 120.500 0.188 0.000 2.154 962 R HA -0.205 4.133 4.340 -0.004 0.000 0.248 962 R C 1.754 178.098 176.300 0.073 0.000 1.155 962 R CA 1.903 58.071 56.100 0.113 0.000 0.979 962 R CB -0.689 29.659 30.300 0.080 0.000 0.869 962 R HN 0.462 nan 8.270 nan 0.000 0.452 963 E N 0.227 120.453 120.200 0.043 0.000 2.318 963 E HA 0.001 4.349 4.350 -0.004 0.000 0.193 963 E C 1.793 178.400 176.600 0.012 0.000 0.998 963 E CA 0.315 56.721 56.400 0.011 0.000 0.859 963 E CB 0.152 29.840 29.700 -0.021 0.000 0.812 963 E HN 0.303 nan 8.360 nan 0.000 0.492 964 L N 0.571 121.829 121.223 0.058 0.000 2.240 964 L HA -0.016 4.321 4.340 -0.004 0.000 0.211 964 L C 2.140 179.150 176.870 0.234 0.000 1.106 964 L CA 0.658 55.573 54.840 0.126 0.000 0.793 964 L CB -0.016 42.165 42.059 0.204 0.000 0.927 964 L HN 0.177 nan 8.230 nan 0.000 0.446 965 I N 0.280 120.960 120.570 0.183 0.000 2.406 965 I HA -0.251 3.917 4.170 -0.004 0.000 0.249 965 I C 2.411 178.611 176.117 0.139 0.000 1.122 965 I CA 1.018 62.426 61.300 0.180 0.000 1.431 965 I CB 0.009 38.085 38.000 0.126 0.000 1.087 965 I HN 0.222 nan 8.210 nan 0.000 0.424 966 I N -1.109 119.512 120.570 0.085 0.000 2.546 966 I HA -0.142 4.026 4.170 -0.004 0.000 0.255 966 I C 2.289 178.419 176.117 0.021 0.000 1.163 966 I CA 1.403 62.733 61.300 0.050 0.000 1.457 966 I CB -0.348 37.669 38.000 0.029 0.000 1.092 966 I HN 0.111 nan 8.210 nan 0.000 0.434 967 E N 1.361 121.550 120.200 -0.018 0.000 2.112 967 E HA -0.114 4.234 4.350 -0.004 0.000 0.190 967 E C 1.799 178.311 176.600 -0.148 0.000 0.979 967 E CA 1.345 57.669 56.400 -0.126 0.000 0.814 967 E CB -0.327 29.232 29.700 -0.236 0.000 0.762 967 E HN 0.485 nan 8.360 nan 0.000 0.460 968 F N 0.714 120.655 119.950 -0.015 0.000 2.259 968 F HA -0.037 4.489 4.527 -0.002 0.000 0.298 968 F C 2.530 178.326 175.800 -0.006 0.000 1.088 968 F CA 1.285 59.278 58.000 -0.012 0.000 1.358 968 F CB -0.460 38.569 39.000 0.049 0.000 1.040 968 F HN 0.143 nan 8.300 nan 0.000 0.505 969 S N -0.684 115.129 115.700 0.188 0.000 2.428 969 S HA -0.129 4.339 4.470 -0.004 0.000 0.230 969 S C 1.852 176.503 174.600 0.085 0.000 1.014 969 S CA 0.709 58.981 58.200 0.121 0.000 0.957 969 S CB -0.403 62.854 63.200 0.096 0.000 0.784 969 S HN 0.344 nan 8.310 nan 0.000 0.499 970 K N 0.457 120.890 120.400 0.054 0.000 2.296 970 K HA 0.222 4.539 4.320 -0.004 0.000 0.200 970 K C 2.079 178.719 176.600 0.065 0.000 1.048 970 K CA 1.041 57.353 56.287 0.041 0.000 0.966 970 K CB -0.148 32.355 32.500 0.005 0.000 0.754 970 K HN 0.481 nan 8.250 nan 0.000 0.466 971 M N -0.486 119.126 119.600 0.019 0.000 2.325 971 M HA 0.085 4.563 4.480 -0.004 0.000 0.265 971 M C 2.418 178.830 176.300 0.187 0.000 1.094 971 M CA 0.843 56.157 55.300 0.024 0.000 1.161 971 M CB -0.312 32.118 32.600 -0.283 0.000 1.358 971 M HN 0.060 nan 8.290 nan 0.000 0.446 972 A N 1.749 124.654 122.820 0.141 0.000 1.978 972 A HA -0.145 4.173 4.320 -0.004 0.000 0.220 972 A C 1.870 179.511 177.584 0.095 0.000 1.170 972 A CA 1.217 53.322 52.037 0.113 0.000 0.636 972 A CB -0.771 18.283 19.000 0.089 0.000 0.810 972 A HN 0.559 nan 8.150 nan 0.000 0.448 973 R N 0.089 120.648 120.500 0.098 0.000 2.858 973 R HA 0.084 4.422 4.340 -0.004 0.000 0.228 973 R C -0.578 175.768 176.300 0.078 0.000 1.471 973 R CA 0.728 56.873 56.100 0.074 0.000 1.342 973 R CB -0.592 29.748 30.300 0.067 0.000 1.152 973 R HN 0.370 nan 8.270 nan 0.000 0.521 974 D N -0.630 119.827 120.400 0.095 0.000 3.775 974 D HA -0.027 4.610 4.640 -0.004 0.000 0.128 974 D C -2.250 174.113 176.300 0.106 0.000 0.887 974 D CA -0.365 53.674 54.000 0.065 0.000 1.809 974 D CB 0.342 41.164 40.800 0.035 0.000 0.816 974 D HN 0.024 nan 8.370 nan 0.000 0.842 975 P HA -0.146 nan 4.420 nan 0.000 0.218 975 P C 1.786 179.116 177.300 0.049 0.000 1.152 975 P CA 0.859 64.041 63.100 0.137 0.000 0.826 975 P CB 0.121 31.864 31.700 0.072 0.000 0.790 976 Q N 1.721 121.516 119.800 -0.008 0.000 2.290 976 Q HA -0.213 4.124 4.340 -0.004 0.000 0.211 976 Q C 1.878 177.838 176.000 -0.066 0.000 0.991 976 Q CA 1.799 57.580 55.803 -0.036 0.000 0.893 976 Q CB -1.250 27.461 28.738 -0.045 0.000 0.913 976 Q HN 0.426 nan 8.270 nan 0.000 0.428 977 R N -1.445 118.977 120.500 -0.129 0.000 2.334 977 R HA 0.086 4.423 4.340 -0.004 0.000 0.216 977 R C 0.598 176.706 176.300 -0.321 0.000 0.905 977 R CA 0.165 56.113 56.100 -0.252 0.000 1.064 977 R CB 0.082 30.171 30.300 -0.352 0.000 1.046 977 R HN 0.290 nan 8.270 nan 0.000 0.508 978 Y N -0.460 119.833 120.300 -0.011 0.000 2.430 978 Y HA 0.311 4.858 4.550 -0.004 0.000 0.254 978 Y C -0.141 175.753 175.900 -0.011 0.000 1.088 978 Y CA -0.670 57.426 58.100 -0.006 0.000 1.267 978 Y CB 1.311 39.776 38.460 0.008 0.000 1.204 978 Y HN -0.042 nan 8.280 nan 0.000 0.515 979 L N 0.961 122.256 121.223 0.120 0.000 2.490 979 L HA 0.325 4.662 4.340 -0.004 0.000 0.256 979 L C -0.583 176.294 176.870 0.011 0.000 1.089 979 L CA -0.707 54.163 54.840 0.050 0.000 0.916 979 L CB 0.993 43.075 42.059 0.040 0.000 1.188 979 L HN -0.226 nan 8.230 nan 0.000 0.476 980 V N 4.302 124.215 119.914 -0.002 0.000 2.673 980 V HA 0.246 4.364 4.120 -0.004 0.000 0.303 980 V C 0.398 176.488 176.094 -0.007 0.000 1.046 980 V CA 0.512 62.805 62.300 -0.012 0.000 1.126 980 V CB 0.671 32.483 31.823 -0.018 0.000 0.934 980 V HN 0.435 nan 8.190 nan 0.000 0.487 981 I N 4.311 124.882 120.570 0.002 0.000 2.743 981 I HA 0.254 4.422 4.170 -0.004 0.000 0.292 981 I C -0.296 175.831 176.117 0.015 0.000 1.343 981 I CA -0.666 60.647 61.300 0.023 0.000 1.038 981 I CB 2.338 40.365 38.000 0.046 0.000 1.311 981 I HN 0.412 nan 8.210 nan 0.000 0.426 982 Q N 3.687 123.500 119.800 0.022 0.000 2.414 982 Q HA 0.248 4.586 4.340 -0.004 0.000 0.286 982 Q C 0.681 176.687 176.000 0.009 0.000 0.941 982 Q CA -0.022 55.788 55.803 0.011 0.000 0.951 982 Q CB 1.175 29.919 28.738 0.010 0.000 1.188 982 Q HN 1.001 nan 8.270 nan 0.000 0.418 983 G N -0.156 108.649 108.800 0.008 0.000 2.443 983 G HA2 0.381 4.339 3.960 -0.004 0.000 0.188 983 G HA3 0.381 4.339 3.960 -0.004 0.000 0.188 983 G C -0.208 174.686 174.900 -0.010 0.000 1.654 983 G CA 0.741 45.841 45.100 -0.001 0.000 0.685 983 G HN 0.435 nan 8.290 nan 0.000 0.694 984 D N 0.000 120.391 120.400 -0.016 0.000 6.856 984 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 984 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 984 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 984 D HN 0.000 nan 8.370 nan 0.000 0.683