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 2rfd_1_B DATA FIRST_RESID 679 DATA SEQUENCE LLRILKETEF KKIKVLGSGA FGTVYKGLWI PEGEKVKIPV AIKELREXXX DATA SEQUENCE XKANKEILDE AYVMASVDNP HVCRLLGICL TSTVQLITQL MPFGCLLDYV DATA SEQUENCE REHKDNIGSQ YLLNWCVQIA EGMNYLEDRR LVHRDLAARN VLVKTPQHVK DATA SEQUENCE ITDFGLAKLL GAEXXXXXXX XGKVPIKWMA LESILHRIYT HQSDVWSYGV DATA SEQUENCE TVWELMTFGS KPYDGIPASE ISSILEKGER LPQPPICTID VYMIMVKCWM DATA SEQUENCE IDADSRPKFR ELIIEFSKMA RDPQRYLVIQ GDERMHLPXX XXXXXXXXXX DATA SEQUENCE XXXXXXDVVD ADEYLI 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 679 L HA 0.000 nan 4.340 nan 0.000 0.249 679 L C 0.000 176.950 176.870 0.134 0.000 1.165 679 L CA 0.000 54.912 54.840 0.120 0.000 0.813 679 L CB 0.000 42.126 42.059 0.112 0.000 0.961 680 L N 1.771 123.082 121.223 0.147 0.000 2.319 680 L HA 0.617 4.957 4.340 -0.000 0.000 0.281 680 L C -0.532 176.375 176.870 0.062 0.000 1.005 680 L CA -0.234 54.657 54.840 0.085 0.000 0.828 680 L CB 1.018 43.110 42.059 0.055 0.000 1.227 680 L HN -0.042 nan 8.230 nan 0.000 0.415 681 R N 6.025 126.542 120.500 0.028 0.000 2.267 681 R HA 0.377 4.717 4.340 -0.000 0.000 0.319 681 R C -0.545 175.710 176.300 -0.074 0.000 1.067 681 R CA -0.509 55.608 56.100 0.027 0.000 0.936 681 R CB 0.633 30.986 30.300 0.088 0.000 1.006 681 R HN 0.571 nan 8.270 nan 0.000 0.452 682 I N 5.879 126.437 120.570 -0.020 0.000 2.363 682 I HA 0.147 4.317 4.170 -0.000 0.000 0.292 682 I C 0.634 176.723 176.117 -0.046 0.000 1.075 682 I CA -0.149 61.120 61.300 -0.051 0.000 1.333 682 I CB 0.098 38.096 38.000 -0.004 0.000 1.415 682 I HN 0.293 nan 8.210 nan 0.000 0.502 683 L N 6.667 127.818 121.223 -0.119 0.000 2.322 683 L HA 0.414 4.754 4.340 -0.000 0.000 0.279 683 L C 0.495 177.391 176.870 0.042 0.000 1.036 683 L CA -0.845 53.949 54.840 -0.078 0.000 0.807 683 L CB 1.500 43.381 42.059 -0.298 0.000 1.226 683 L HN 0.482 nan 8.230 nan 0.000 0.433 684 K N 1.385 121.852 120.400 0.112 0.000 2.174 684 K HA 0.102 4.422 4.320 -0.000 0.000 0.275 684 K C 0.613 177.318 176.600 0.174 0.000 1.015 684 K CA -0.321 56.032 56.287 0.111 0.000 0.933 684 K CB 1.506 34.053 32.500 0.080 0.000 1.025 684 K HN 0.497 nan 8.250 nan 0.000 0.463 685 E N 0.541 120.798 120.200 0.096 0.000 2.273 685 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 685 E C 0.966 177.369 176.600 -0.329 0.000 1.002 685 E CA 1.646 57.995 56.400 -0.085 0.000 0.828 685 E CB 0.165 29.808 29.700 -0.095 0.000 0.747 685 E HN 0.670 nan 8.360 nan 0.000 0.491 686 T N -3.200 111.278 114.554 -0.126 0.000 3.188 686 T HA 0.137 4.487 4.350 -0.000 0.000 0.250 686 T C 0.959 175.643 174.700 -0.026 0.000 1.077 686 T CA -0.097 61.936 62.100 -0.112 0.000 0.967 686 T CB 0.223 69.063 68.868 -0.047 0.000 1.006 686 T HN 0.112 nan 8.240 nan 0.000 0.552 687 E N 0.531 120.773 120.200 0.070 0.000 2.431 687 E HA 0.254 4.604 4.350 -0.000 0.000 0.200 687 E C -0.375 176.456 176.600 0.385 0.000 0.995 687 E CA -0.128 56.427 56.400 0.260 0.000 0.915 687 E CB 0.403 30.318 29.700 0.358 0.000 0.930 687 E HN 0.771 nan 8.360 nan 0.000 0.496 688 F N 0.098 120.069 119.950 0.035 0.000 2.556 688 F HA 0.580 5.107 4.527 -0.000 0.000 0.314 688 F C -0.773 175.017 175.800 -0.018 0.000 1.106 688 F CA -1.595 56.418 58.000 0.022 0.000 0.911 688 F CB 1.157 40.088 39.000 -0.115 0.000 1.190 688 F HN -0.408 nan 8.300 nan 0.000 0.448 689 K N 3.429 123.829 120.400 -0.000 0.000 2.274 689 K HA 0.406 4.726 4.320 -0.000 0.000 0.262 689 K C -1.045 175.547 176.600 -0.013 0.000 0.961 689 K CA -0.719 55.514 56.287 -0.091 0.000 0.833 689 K CB 1.172 33.648 32.500 -0.039 0.000 1.102 689 K HN 0.822 nan 8.250 nan 0.000 0.436 690 K N 5.132 125.482 120.400 -0.083 0.000 2.310 690 K HA 0.184 4.504 4.320 -0.000 0.000 0.290 690 K C 0.657 177.267 176.600 0.016 0.000 1.077 690 K CA -0.085 56.173 56.287 -0.048 0.000 0.922 690 K CB 0.751 33.092 32.500 -0.264 0.000 1.057 690 K HN 0.590 nan 8.250 nan 0.000 0.479 691 I N 2.228 122.842 120.570 0.073 0.000 2.429 691 I HA -0.074 4.096 4.170 -0.000 0.000 0.247 691 I C 0.813 176.984 176.117 0.091 0.000 1.099 691 I CA 0.778 62.118 61.300 0.066 0.000 1.422 691 I CB 0.307 38.338 38.000 0.053 0.000 1.112 691 I HN 0.487 nan 8.210 nan 0.000 0.430 692 K N 0.640 121.119 120.400 0.132 0.000 2.527 692 K HA 0.628 4.948 4.320 -0.000 0.000 0.260 692 K C -0.983 175.699 176.600 0.136 0.000 0.937 692 K CA -0.502 55.854 56.287 0.115 0.000 0.826 692 K CB 1.167 33.700 32.500 0.056 0.000 1.359 692 K HN -0.168 nan 8.250 nan 0.000 0.434 693 V N 3.435 123.379 119.914 0.049 0.000 2.686 693 V HA 0.316 4.436 4.120 -0.000 0.000 0.295 693 V C 1.117 177.129 176.094 -0.137 0.000 1.055 693 V CA -0.003 62.182 62.300 -0.191 0.000 1.050 693 V CB 1.082 32.738 31.823 -0.278 0.000 0.984 693 V HN 0.839 nan 8.190 nan 0.000 0.482 694 L N 2.742 123.857 121.223 -0.181 0.000 2.519 694 L HA 0.567 4.907 4.340 -0.000 0.000 0.194 694 L C 0.981 177.793 176.870 -0.096 0.000 1.072 694 L CA 0.871 55.655 54.840 -0.093 0.000 0.845 694 L CB 0.240 42.270 42.059 -0.048 0.000 1.138 694 L HN 0.799 nan 8.230 nan 0.000 0.487 695 G N -1.351 107.369 108.800 -0.132 0.000 2.608 695 G HA2 0.507 4.467 3.960 -0.000 0.000 0.291 695 G HA3 0.507 4.467 3.960 -0.000 0.000 0.291 695 G C -1.744 173.082 174.900 -0.123 0.000 1.425 695 G CA 0.065 45.106 45.100 -0.098 0.000 0.787 695 G HN -0.061 nan 8.290 nan 0.000 0.484 696 S N -1.842 113.805 115.700 -0.088 0.000 2.794 696 S HA 0.974 5.444 4.470 -0.000 0.000 0.299 696 S C -0.119 174.442 174.600 -0.064 0.000 1.179 696 S CA 0.823 58.974 58.200 -0.082 0.000 0.838 696 S CB 1.472 64.620 63.200 -0.087 0.000 1.206 696 S HN 2.736 nan 8.310 nan 0.000 0.523 697 G N -0.285 108.474 108.800 -0.069 0.000 2.334 697 G HA2 0.531 4.491 3.960 -0.000 0.000 0.566 697 G HA3 0.531 4.491 3.960 -0.000 0.000 0.566 697 G C 0.550 175.358 174.900 -0.155 0.000 1.413 697 G CA 0.421 45.462 45.100 -0.098 0.000 0.993 697 G HN 1.936 nan 8.290 nan 0.000 0.642 698 A N -0.321 122.339 122.820 -0.267 0.000 1.464 698 A HA -0.316 4.004 4.320 -0.000 0.000 0.368 698 A C 1.917 179.160 177.584 -0.569 0.000 4.991 698 A CA 3.555 55.260 52.037 -0.553 0.000 1.018 698 A CB -1.528 16.916 19.000 -0.927 0.000 0.583 698 A HN 1.599 nan 8.150 nan 0.000 0.501 699 F N -1.342 118.582 119.950 -0.044 0.000 2.622 699 F HA 0.479 5.006 4.527 -0.000 0.000 0.288 699 F C 1.702 177.478 175.800 -0.041 0.000 1.120 699 F CA 0.429 58.400 58.000 -0.048 0.000 1.423 699 F CB 0.122 39.082 39.000 -0.066 0.000 1.127 699 F HN 0.707 nan 8.300 nan 0.000 0.588 700 G N -0.534 108.337 108.800 0.119 0.000 2.815 700 G HA2 0.530 4.490 3.960 -0.000 0.000 0.305 700 G HA3 0.530 4.490 3.960 -0.000 0.000 0.305 700 G C -1.411 173.509 174.900 0.032 0.000 1.277 700 G CA -0.263 44.882 45.100 0.075 0.000 0.795 700 G HN -0.022 nan 8.290 nan 0.000 0.528 701 T N -2.596 111.985 114.554 0.045 0.000 2.933 701 T HA 0.678 5.028 4.350 -0.000 0.000 0.305 701 T C -0.955 173.732 174.700 -0.022 0.000 1.092 701 T CA -0.587 61.491 62.100 -0.036 0.000 1.008 701 T CB 1.586 70.420 68.868 -0.057 0.000 1.102 701 T HN 0.833 nan 8.240 nan 0.000 0.469 702 V N 2.459 122.271 119.914 -0.170 0.000 2.769 702 V HA 0.762 4.882 4.120 -0.000 0.000 0.312 702 V C -1.258 174.688 176.094 -0.246 0.000 1.058 702 V CA -0.939 61.327 62.300 -0.057 0.000 0.952 702 V CB 1.276 33.088 31.823 -0.018 0.000 1.019 702 V HN 0.959 nan 8.190 nan 0.000 0.445 703 Y N 0.184 120.494 120.300 0.017 0.000 2.581 703 Y HA 0.691 5.241 4.550 -0.000 0.000 0.345 703 Y C 0.312 176.226 175.900 0.024 0.000 1.036 703 Y CA -1.326 56.788 58.100 0.023 0.000 1.042 703 Y CB 1.763 40.244 38.460 0.035 0.000 1.289 703 Y HN 0.521 nan 8.280 nan 0.000 0.471 704 K N 0.955 121.462 120.400 0.178 0.000 2.385 704 K HA 0.666 4.986 4.320 -0.000 0.000 0.229 704 K C 0.237 176.902 176.600 0.110 0.000 1.089 704 K CA -0.006 56.345 56.287 0.107 0.000 1.060 704 K CB -0.122 32.413 32.500 0.058 0.000 1.698 704 K HN 0.974 nan 8.250 nan 0.000 0.469 705 G N 0.219 109.096 108.800 0.128 0.000 2.630 705 G HA2 0.720 4.680 3.960 -0.000 0.000 0.223 705 G HA3 0.720 4.680 3.960 -0.000 0.000 0.223 705 G C -0.278 174.688 174.900 0.110 0.000 1.434 705 G CA -0.569 44.599 45.100 0.113 0.000 1.057 705 G HN 0.474 nan 8.290 nan 0.000 0.570 706 L N -1.595 119.707 121.223 0.131 0.000 2.327 706 L HA 0.534 4.874 4.340 -0.000 0.000 0.258 706 L C -1.641 175.390 176.870 0.268 0.000 1.024 706 L CA -0.888 54.039 54.840 0.145 0.000 0.825 706 L CB 2.966 45.077 42.059 0.087 0.000 1.386 706 L HN 0.611 nan 8.230 nan 0.000 0.417 707 W N 3.539 124.844 121.300 0.008 0.000 2.687 707 W HA 0.558 5.218 4.660 -0.000 0.000 0.328 707 W C -1.819 174.675 176.519 -0.042 0.000 1.012 707 W CA -1.298 56.056 57.345 0.015 0.000 1.262 707 W CB 0.814 30.250 29.460 -0.039 0.000 1.331 707 W HN 0.164 nan 8.180 nan 0.000 0.433 708 I N 8.663 129.398 120.570 0.276 0.000 2.412 708 I HA 0.237 4.406 4.170 -0.000 0.000 0.279 708 I C -1.956 174.205 176.117 0.074 0.000 1.063 708 I CA -1.941 59.368 61.300 0.015 0.000 1.193 708 I CB 0.991 39.020 38.000 0.047 0.000 1.370 708 I HN 0.083 nan 8.210 nan 0.000 0.479 709 P HA -0.080 nan 4.420 nan 0.000 0.257 709 P C 0.128 177.492 177.300 0.107 0.000 1.189 709 P CA 0.088 63.235 63.100 0.078 0.000 0.780 709 P CB 0.231 31.864 31.700 -0.112 0.000 0.772 710 E N 3.739 124.035 120.200 0.159 0.000 2.829 710 E HA -0.048 4.302 4.350 -0.000 0.000 0.264 710 E C 1.148 177.795 176.600 0.079 0.000 0.922 710 E CA 1.048 57.511 56.400 0.105 0.000 0.960 710 E CB -0.525 29.239 29.700 0.106 0.000 0.918 710 E HN 0.782 nan 8.360 nan 0.000 0.497 711 G N 3.331 112.163 108.800 0.053 0.000 2.159 711 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.256 711 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.256 711 G C -0.100 174.821 174.900 0.034 0.000 0.977 711 G CA 0.467 45.592 45.100 0.041 0.000 0.652 711 G HN 0.601 nan 8.290 nan 0.000 0.531 712 E N -1.193 119.027 120.200 0.033 0.000 2.393 712 E HA 0.739 5.089 4.350 -0.000 0.000 0.265 712 E C 0.282 176.889 176.600 0.011 0.000 0.941 712 E CA -0.303 56.114 56.400 0.027 0.000 0.801 712 E CB 1.123 30.853 29.700 0.050 0.000 1.313 712 E HN 0.349 nan 8.360 nan 0.000 0.435 713 K N 0.410 120.816 120.400 0.008 0.000 3.135 713 K HA 0.433 4.753 4.320 -0.000 0.000 0.210 713 K C -0.720 175.875 176.600 -0.008 0.000 1.176 713 K CA -0.157 56.130 56.287 -0.001 0.000 1.064 713 K CB 0.247 32.747 32.500 0.001 0.000 1.009 713 K HN 0.195 nan 8.250 nan 0.000 0.472 714 V N 1.245 121.145 119.914 -0.023 0.000 2.638 714 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 714 V C -0.596 175.418 176.094 -0.133 0.000 1.052 714 V CA -1.213 61.057 62.300 -0.050 0.000 0.885 714 V CB 1.976 33.802 31.823 0.005 0.000 0.999 714 V HN 0.483 nan 8.190 nan 0.000 0.424 715 K N 5.036 125.366 120.400 -0.116 0.000 2.244 715 K HA 0.724 5.044 4.320 -0.000 0.000 0.260 715 K C -1.257 175.249 176.600 -0.158 0.000 0.951 715 K CA -0.560 55.654 56.287 -0.122 0.000 0.826 715 K CB 2.460 34.930 32.500 -0.051 0.000 1.108 715 K HN 0.519 nan 8.250 nan 0.000 0.433 716 I N 3.833 124.289 120.570 -0.190 0.000 2.406 716 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 716 I C -2.438 173.680 176.117 0.001 0.000 0.999 716 I CA -2.757 58.446 61.300 -0.161 0.000 1.124 716 I CB 1.996 39.779 38.000 -0.362 0.000 1.289 716 I HN 0.221 nan 8.210 nan 0.000 0.441 717 P HA 0.134 nan 4.420 nan 0.000 0.276 717 P C -0.735 176.605 177.300 0.067 0.000 1.264 717 P CA -0.073 63.048 63.100 0.035 0.000 0.769 717 P CB 0.673 32.378 31.700 0.009 0.000 0.840 718 V N 0.738 120.709 119.914 0.096 0.000 3.160 718 V HA 0.953 5.073 4.120 -0.000 0.000 0.310 718 V C -1.052 175.086 176.094 0.072 0.000 1.181 718 V CA -1.692 60.666 62.300 0.096 0.000 1.047 718 V CB 2.029 33.937 31.823 0.143 0.000 1.068 718 V HN 0.383 nan 8.190 nan 0.000 0.441 719 A N 2.432 125.281 122.820 0.048 0.000 2.285 719 A HA 0.846 5.166 4.320 -0.000 0.000 0.310 719 A C -0.790 176.815 177.584 0.035 0.000 1.266 719 A CA -0.420 51.650 52.037 0.054 0.000 0.832 719 A CB 0.146 19.170 19.000 0.040 0.000 1.163 719 A HN 0.810 nan 8.150 nan 0.000 0.499 720 I N 1.978 122.595 120.570 0.078 0.000 2.365 720 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 720 I C 0.463 176.663 176.117 0.139 0.000 1.004 720 I CA 0.176 61.497 61.300 0.035 0.000 1.311 720 I CB 1.443 39.472 38.000 0.047 0.000 1.401 720 I HN 0.625 nan 8.210 nan 0.000 0.491 721 K N 6.266 126.697 120.400 0.051 0.000 2.450 721 K HA 0.431 4.751 4.320 -0.000 0.000 0.257 721 K C -0.750 175.888 176.600 0.063 0.000 0.953 721 K CA -0.564 55.781 56.287 0.097 0.000 0.844 721 K CB 1.152 33.673 32.500 0.036 0.000 1.103 721 K HN 0.654 nan 8.250 nan 0.000 0.429 722 E N 5.187 125.474 120.200 0.146 0.000 2.231 722 E HA 0.287 4.637 4.350 -0.000 0.000 0.277 722 E C -0.792 175.852 176.600 0.074 0.000 0.999 722 E CA -0.709 55.744 56.400 0.089 0.000 0.827 722 E CB 0.846 30.623 29.700 0.128 0.000 1.101 722 E HN 0.543 nan 8.360 nan 0.000 0.393 723 L N 2.055 123.298 121.223 0.033 0.000 2.365 723 L HA 0.662 5.001 4.340 -0.000 0.000 0.267 723 L C 0.954 177.845 176.870 0.036 0.000 1.033 723 L CA -0.994 53.866 54.840 0.034 0.000 0.802 723 L CB 0.831 42.892 42.059 0.002 0.000 1.267 723 L HN 0.595 nan 8.230 nan 0.000 0.457 724 R N 0.693 121.219 120.500 0.044 0.000 2.580 724 R HA 0.658 4.998 4.340 -0.000 0.000 0.267 724 R C 0.041 176.353 176.300 0.020 0.000 1.125 724 R CA 0.268 56.387 56.100 0.032 0.000 1.188 724 R CB -0.375 29.945 30.300 0.033 0.000 1.155 724 R HN 0.783 nan 8.270 nan 0.000 0.586 731 A N 1.010 123.813 122.820 -0.029 0.000 2.429 731 A HA 0.076 4.396 4.320 -0.000 0.000 0.242 731 A C 0.803 178.370 177.584 -0.029 0.000 1.088 731 A CA 0.263 52.286 52.037 -0.024 0.000 0.784 731 A CB 0.013 19.002 19.000 -0.017 0.000 1.038 731 A HN 0.778 nan 8.150 nan 0.000 0.501 732 N N -0.673 118.014 118.700 -0.023 0.000 2.515 732 N HA -0.065 4.675 4.740 -0.000 0.000 0.185 732 N C 1.425 176.922 175.510 -0.021 0.000 1.109 732 N CA 1.281 54.314 53.050 -0.027 0.000 0.903 732 N CB -0.008 38.468 38.487 -0.018 0.000 0.969 732 N HN 0.719 nan 8.380 nan 0.000 0.450 733 K N 0.864 121.258 120.400 -0.009 0.000 2.107 733 K HA -0.046 4.274 4.320 -0.000 0.000 0.211 733 K C 1.407 178.011 176.600 0.006 0.000 1.024 733 K CA 0.784 57.079 56.287 0.015 0.000 0.953 733 K CB -0.167 32.345 32.500 0.020 0.000 0.831 733 K HN 0.193 nan 8.250 nan 0.000 0.454 734 E N 1.215 121.411 120.200 -0.008 0.000 2.233 734 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 734 E C 1.983 178.552 176.600 -0.051 0.000 1.004 734 E CA 1.137 57.525 56.400 -0.021 0.000 0.819 734 E CB -0.352 29.328 29.700 -0.032 0.000 0.738 734 E HN 0.266 nan 8.360 nan 0.000 0.478 735 I N 1.347 121.875 120.570 -0.068 0.000 2.142 735 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 735 I C 2.559 178.583 176.117 -0.155 0.000 1.078 735 I CA 1.275 62.509 61.300 -0.110 0.000 1.343 735 I CB -0.888 37.046 38.000 -0.109 0.000 1.046 735 I HN 0.237 nan 8.210 nan 0.000 0.405 736 L N 0.125 121.248 121.223 -0.166 0.000 1.988 736 L HA -0.249 4.091 4.340 -0.000 0.000 0.207 736 L C 2.233 178.976 176.870 -0.212 0.000 1.071 736 L CA 1.640 56.261 54.840 -0.365 0.000 0.744 736 L CB -0.796 41.088 42.059 -0.291 0.000 0.893 736 L HN 0.170 nan 8.230 nan 0.000 0.433 737 D N -0.320 120.170 120.400 0.150 0.000 2.242 737 D HA -0.297 4.343 4.640 -0.000 0.000 0.190 737 D C 2.044 178.447 176.300 0.170 0.000 1.012 737 D CA 1.834 56.007 54.000 0.289 0.000 0.875 737 D CB 0.022 40.895 40.800 0.122 0.000 0.922 737 D HN 0.222 nan 8.370 nan 0.000 0.448 738 E N -0.293 119.913 120.200 0.010 0.000 2.076 738 E HA 0.061 4.411 4.350 -0.000 0.000 0.190 738 E C 1.796 178.346 176.600 -0.085 0.000 0.979 738 E CA 1.194 57.564 56.400 -0.050 0.000 0.807 738 E CB -0.406 29.223 29.700 -0.118 0.000 0.761 738 E HN 0.225 nan 8.360 nan 0.000 0.454 739 A N -0.638 122.077 122.820 -0.176 0.000 2.067 739 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 739 A C 1.910 179.395 177.584 -0.165 0.000 1.158 739 A CA 1.113 53.016 52.037 -0.224 0.000 0.661 739 A CB -0.804 17.996 19.000 -0.334 0.000 0.801 739 A HN 0.424 nan 8.150 nan 0.000 0.452 740 Y N -0.279 120.016 120.300 -0.008 0.000 2.220 740 Y HA -0.175 4.374 4.550 -0.000 0.000 0.291 740 Y C 2.544 178.474 175.900 0.049 0.000 1.129 740 Y CA 1.177 59.287 58.100 0.016 0.000 1.161 740 Y CB -0.343 38.124 38.460 0.011 0.000 0.997 740 Y HN 0.128 nan 8.280 nan 0.000 0.522 741 V N 0.472 120.521 119.914 0.225 0.000 2.219 741 V HA -0.427 3.693 4.120 -0.000 0.000 0.248 741 V C 2.195 178.447 176.094 0.265 0.000 1.053 741 V CA 2.373 64.801 62.300 0.214 0.000 1.009 741 V CB -0.979 30.970 31.823 0.210 0.000 0.636 741 V HN 0.442 nan 8.190 nan 0.000 0.445 742 M N 0.706 120.477 119.600 0.285 0.000 2.146 742 M HA -0.217 4.263 4.480 -0.000 0.000 0.256 742 M C 2.029 178.460 176.300 0.218 0.000 1.075 742 M CA 2.292 57.807 55.300 0.359 0.000 1.082 742 M CB -0.705 31.961 32.600 0.110 0.000 1.355 742 M HN 0.426 nan 8.290 nan 0.000 0.402 743 A N -0.380 122.524 122.820 0.141 0.000 2.259 743 A HA 0.062 4.382 4.320 -0.000 0.000 0.208 743 A C 2.088 179.747 177.584 0.125 0.000 1.201 743 A CA 1.032 53.136 52.037 0.111 0.000 0.824 743 A CB -0.480 18.570 19.000 0.084 0.000 0.838 743 A HN 0.573 nan 8.150 nan 0.000 0.485 744 S N -0.496 115.290 115.700 0.143 0.000 2.527 744 S HA 0.029 4.499 4.470 -0.000 0.000 0.227 744 S C 0.780 175.451 174.600 0.119 0.000 1.059 744 S CA 0.538 58.813 58.200 0.125 0.000 0.919 744 S CB -1.249 62.028 63.200 0.128 0.000 0.805 744 S HN 0.916 nan 8.310 nan 0.000 0.500 745 V N 2.770 122.760 119.914 0.128 0.000 2.596 745 V HA 0.161 4.280 4.120 -0.000 0.000 0.260 745 V C -0.273 175.830 176.094 0.015 0.000 0.968 745 V CA 0.320 62.708 62.300 0.148 0.000 1.172 745 V CB -1.710 30.149 31.823 0.060 0.000 1.014 745 V HN 0.469 nan 8.190 nan 0.000 0.468 746 D N 5.071 125.464 120.400 -0.012 0.000 2.428 746 D HA 0.379 5.018 4.640 -0.000 0.000 0.221 746 D C -0.268 175.803 176.300 -0.383 0.000 1.123 746 D CA -0.203 53.727 54.000 -0.116 0.000 0.869 746 D CB 0.314 41.099 40.800 -0.025 0.000 1.032 746 D HN 0.788 nan 8.370 nan 0.000 0.506 747 N N 4.484 122.929 118.700 -0.425 0.000 2.635 747 N HA 0.093 4.833 4.740 -0.000 0.000 0.260 747 N C -2.296 173.070 175.510 -0.241 0.000 1.078 747 N CA -1.282 51.453 53.050 -0.525 0.000 1.012 747 N CB 2.117 39.867 38.487 -1.229 0.000 1.677 747 N HN 0.102 nan 8.380 nan 0.000 0.514 748 P HA -0.137 nan 4.420 nan 0.000 0.217 748 P C 0.176 177.366 177.300 -0.182 0.000 1.148 748 P CA 1.463 64.489 63.100 -0.123 0.000 0.834 748 P CB 0.091 31.705 31.700 -0.144 0.000 0.783 749 H N -1.203 117.874 119.070 0.011 0.000 2.488 749 H HA 0.384 4.940 4.556 -0.000 0.000 0.294 749 H C -0.219 175.129 175.328 0.033 0.000 1.088 749 H CA -0.183 55.910 56.048 0.075 0.000 1.086 749 H CB 0.808 30.606 29.762 0.059 0.000 1.569 749 H HN -0.030 nan 8.280 nan 0.000 0.548 750 V N 1.217 121.154 119.914 0.039 0.000 2.567 750 V HA 0.039 4.159 4.120 -0.000 0.000 0.298 750 V C 0.234 176.337 176.094 0.015 0.000 1.047 750 V CA -0.804 61.516 62.300 0.033 0.000 0.880 750 V CB 1.971 33.791 31.823 -0.006 0.000 1.009 750 V HN 0.351 nan 8.190 nan 0.000 0.429 751 C N 5.670 125.002 119.300 0.054 0.000 2.648 751 C HA 0.328 4.788 4.460 -0.000 0.000 0.415 751 C C 0.905 175.937 174.990 0.069 0.000 1.366 751 C CA 0.011 59.058 59.018 0.049 0.000 1.756 751 C CB -0.462 27.312 27.740 0.058 0.000 2.549 751 C HN 0.944 nan 8.230 nan 0.000 0.597 752 R N 3.859 124.389 120.500 0.050 0.000 2.486 752 R HA 0.551 4.891 4.340 -0.000 0.000 0.286 752 R C -0.547 175.793 176.300 0.066 0.000 0.999 752 R CA -0.802 55.338 56.100 0.067 0.000 0.993 752 R CB 0.686 31.015 30.300 0.049 0.000 1.084 752 R HN 0.634 nan 8.270 nan 0.000 0.487 753 L N 4.947 126.212 121.223 0.070 0.000 2.380 753 L HA 0.157 4.497 4.340 -0.000 0.000 0.273 753 L C 0.189 177.072 176.870 0.022 0.000 1.138 753 L CA 0.377 55.231 54.840 0.023 0.000 0.832 753 L CB 1.008 43.068 42.059 0.001 0.000 1.124 753 L HN 0.842 nan 8.230 nan 0.000 0.454 754 L N 3.644 124.860 121.223 -0.012 0.000 2.349 754 L HA 0.450 4.790 4.340 -0.000 0.000 0.200 754 L C 1.033 177.857 176.870 -0.076 0.000 1.064 754 L CA 0.509 55.367 54.840 0.029 0.000 0.821 754 L CB -0.316 41.809 42.059 0.110 0.000 1.027 754 L HN 0.772 nan 8.230 nan 0.000 0.476 755 G N -0.704 107.939 108.800 -0.262 0.000 2.645 755 G HA2 0.612 4.572 3.960 -0.000 0.000 0.292 755 G HA3 0.612 4.572 3.960 -0.000 0.000 0.292 755 G C -1.977 172.693 174.900 -0.383 0.000 1.415 755 G CA -0.284 44.603 45.100 -0.356 0.000 0.785 755 G HN -0.078 nan 8.290 nan 0.000 0.483 756 I N -1.553 118.798 120.570 -0.365 0.000 3.102 756 I HA 0.697 4.867 4.170 -0.000 0.000 0.310 756 I C -1.494 174.428 176.117 -0.324 0.000 1.246 756 I CA -1.011 60.084 61.300 -0.342 0.000 0.979 756 I CB 2.371 40.212 38.000 -0.264 0.000 1.267 756 I HN 0.760 nan 8.210 nan 0.000 0.451 757 C N 6.775 125.907 119.300 -0.281 0.000 2.442 757 C HA 0.571 5.031 4.460 -0.000 0.000 0.335 757 C C -1.100 173.836 174.990 -0.090 0.000 1.134 757 C CA -0.601 58.321 59.018 -0.161 0.000 1.344 757 C CB 0.057 27.720 27.740 -0.127 0.000 1.956 757 C HN 0.611 nan 8.230 nan 0.000 0.438 758 L N 7.301 128.485 121.223 -0.064 0.000 2.262 758 L HA 0.588 4.928 4.340 -0.000 0.000 0.288 758 L C 0.962 177.819 176.870 -0.021 0.000 1.035 758 L CA 0.279 55.089 54.840 -0.050 0.000 0.820 758 L CB 1.236 43.260 42.059 -0.057 0.000 1.204 758 L HN 0.944 nan 8.230 nan 0.000 0.424 759 T N -2.609 111.937 114.554 -0.015 0.000 2.501 759 T HA 0.140 4.490 4.350 -0.000 0.000 0.201 759 T C 1.267 175.960 174.700 -0.011 0.000 0.734 759 T CA 0.313 62.409 62.100 -0.006 0.000 1.356 759 T CB 0.284 69.156 68.868 0.006 0.000 1.754 759 T HN 0.339 nan 8.240 nan 0.000 0.455 760 S N 1.342 117.037 115.700 -0.008 0.000 2.402 760 S HA 0.154 4.624 4.470 -0.000 0.000 0.229 760 S C 1.018 175.612 174.600 -0.010 0.000 1.021 760 S CA 0.984 59.179 58.200 -0.009 0.000 0.974 760 S CB -1.104 62.091 63.200 -0.008 0.000 0.800 760 S HN 1.269 nan 8.310 nan 0.000 0.484 761 T N -1.445 113.104 114.554 -0.009 0.000 2.900 761 T HA 0.623 4.973 4.350 -0.000 0.000 0.303 761 T C -0.894 173.793 174.700 -0.022 0.000 1.142 761 T CA -0.733 61.359 62.100 -0.013 0.000 1.007 761 T CB 1.681 70.548 68.868 -0.001 0.000 1.156 761 T HN 0.228 nan 8.240 nan 0.000 0.490 762 V N 2.430 122.320 119.914 -0.040 0.000 2.432 762 V HA 0.399 4.519 4.120 -0.000 0.000 0.271 762 V C -0.525 175.522 176.094 -0.078 0.000 1.046 762 V CA -0.024 62.234 62.300 -0.069 0.000 0.945 762 V CB 0.527 32.296 31.823 -0.090 0.000 0.992 762 V HN 0.917 nan 8.190 nan 0.000 0.471 763 Q N 6.779 126.511 119.800 -0.114 0.000 2.322 763 Q HA 0.578 4.918 4.340 -0.000 0.000 0.265 763 Q C -1.171 174.669 176.000 -0.267 0.000 0.985 763 Q CA -0.569 55.140 55.803 -0.156 0.000 0.849 763 Q CB 2.434 31.084 28.738 -0.146 0.000 1.274 763 Q HN 0.740 nan 8.270 nan 0.000 0.449 764 L N 2.467 123.555 121.223 -0.226 0.000 2.334 764 L HA 0.570 4.910 4.340 -0.000 0.000 0.275 764 L C -0.406 176.292 176.870 -0.288 0.000 1.036 764 L CA -1.069 53.621 54.840 -0.249 0.000 0.807 764 L CB 0.933 42.891 42.059 -0.168 0.000 1.231 764 L HN 0.418 nan 8.230 nan 0.000 0.438 765 I N 1.506 121.873 120.570 -0.339 0.000 2.389 765 I HA 0.431 4.601 4.170 -0.000 0.000 0.288 765 I C 0.194 176.204 176.117 -0.178 0.000 0.999 765 I CA -0.079 61.020 61.300 -0.334 0.000 1.129 765 I CB 1.474 39.119 38.000 -0.592 0.000 1.288 765 I HN 0.662 nan 8.210 nan 0.000 0.444 766 T N 4.599 119.103 114.554 -0.083 0.000 2.916 766 T HA 0.390 4.740 4.350 -0.000 0.000 0.292 766 T C -0.455 174.263 174.700 0.030 0.000 1.064 766 T CA -0.550 61.541 62.100 -0.014 0.000 1.011 766 T CB 2.104 70.970 68.868 -0.004 0.000 1.152 766 T HN 0.648 nan 8.240 nan 0.000 0.510 767 Q N 1.587 121.416 119.800 0.049 0.000 2.392 767 Q HA 0.310 4.649 4.340 -0.000 0.000 0.262 767 Q C -0.681 175.339 176.000 0.034 0.000 1.003 767 Q CA -0.637 55.200 55.803 0.055 0.000 0.888 767 Q CB 0.537 29.304 28.738 0.048 0.000 1.260 767 Q HN 0.647 nan 8.270 nan 0.000 0.435 768 L N 4.194 125.435 121.223 0.031 0.000 2.360 768 L HA 0.200 4.540 4.340 -0.000 0.000 0.276 768 L C -0.790 176.077 176.870 -0.004 0.000 1.121 768 L CA 0.420 55.269 54.840 0.015 0.000 0.845 768 L CB 0.909 42.976 42.059 0.013 0.000 1.143 768 L HN 0.730 nan 8.230 nan 0.000 0.452 769 M N 8.428 128.025 119.600 -0.006 0.000 2.208 769 M HA 0.289 4.769 4.480 -0.000 0.000 0.352 769 M C -1.390 174.892 176.300 -0.031 0.000 1.137 769 M CA -2.431 52.864 55.300 -0.008 0.000 1.091 769 M CB 0.642 33.245 32.600 0.005 0.000 1.309 769 M HN 0.424 nan 8.290 nan 0.000 0.408 770 P HA -0.194 nan 4.420 nan 0.000 0.216 770 P C 0.981 178.091 177.300 -0.317 0.000 1.154 770 P CA 1.912 64.850 63.100 -0.270 0.000 0.865 770 P CB -0.035 31.399 31.700 -0.444 0.000 0.789 771 F N -0.283 119.695 119.950 0.047 0.000 2.811 771 F HA 0.299 4.826 4.527 -0.000 0.000 0.301 771 F C 1.964 177.831 175.800 0.112 0.000 1.151 771 F CA 0.832 58.895 58.000 0.105 0.000 1.412 771 F CB -0.920 38.165 39.000 0.142 0.000 1.113 771 F HN 0.110 nan 8.300 nan 0.000 0.579 772 G N -0.154 108.741 108.800 0.158 0.000 2.698 772 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.233 772 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.233 772 G C 0.047 175.005 174.900 0.097 0.000 1.352 772 G CA -1.013 44.154 45.100 0.111 0.000 0.879 772 G HN 0.661 nan 8.290 nan 0.000 0.567 773 C N -1.253 118.088 119.300 0.068 0.000 2.656 773 C HA 0.620 5.080 4.460 -0.000 0.000 0.391 773 C C 2.120 177.128 174.990 0.030 0.000 1.300 773 C CA 0.030 59.065 59.018 0.028 0.000 2.302 773 C CB 0.503 28.260 27.740 0.028 0.000 2.655 773 C HN 1.238 nan 8.230 nan 0.000 0.656 774 L N 1.177 122.353 121.223 -0.078 0.000 2.291 774 L HA 0.037 4.376 4.340 -0.000 0.000 0.214 774 L C 1.996 178.874 176.870 0.014 0.000 1.120 774 L CA 1.285 56.017 54.840 -0.179 0.000 0.799 774 L CB -1.038 40.798 42.059 -0.372 0.000 0.925 774 L HN 0.891 nan 8.230 nan 0.000 0.446 775 L N -0.509 120.751 121.223 0.061 0.000 1.988 775 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 775 L C 1.805 178.766 176.870 0.152 0.000 1.071 775 L CA 1.849 56.762 54.840 0.120 0.000 0.744 775 L CB -0.952 41.181 42.059 0.124 0.000 0.893 775 L HN 0.264 nan 8.230 nan 0.000 0.433 776 D N -1.930 118.551 120.400 0.135 0.000 2.392 776 D HA -0.178 4.462 4.640 -0.000 0.000 0.228 776 D C 1.399 177.802 176.300 0.172 0.000 1.003 776 D CA 0.743 54.819 54.000 0.127 0.000 0.917 776 D CB 0.198 41.054 40.800 0.093 0.000 0.890 776 D HN 0.503 nan 8.370 nan 0.000 0.532 777 Y N 0.364 120.715 120.300 0.085 0.000 2.351 777 Y HA -0.101 4.449 4.550 -0.000 0.000 0.291 777 Y C 2.233 178.264 175.900 0.218 0.000 1.153 777 Y CA 0.436 58.620 58.100 0.141 0.000 1.193 777 Y CB -0.019 38.444 38.460 0.005 0.000 1.187 777 Y HN -0.105 nan 8.280 nan 0.000 0.524 778 V N -0.327 119.872 119.914 0.475 0.000 3.026 778 V HA -0.131 3.989 4.120 -0.000 0.000 0.265 778 V C 1.683 177.986 176.094 0.349 0.000 1.121 778 V CA 1.626 64.217 62.300 0.484 0.000 1.142 778 V CB -0.630 31.447 31.823 0.424 0.000 0.730 778 V HN 0.346 nan 8.190 nan 0.000 0.503 779 R N 0.609 121.243 120.500 0.224 0.000 2.173 779 R HA 0.085 4.425 4.340 -0.000 0.000 0.208 779 R C 2.127 178.446 176.300 0.032 0.000 1.035 779 R CA 1.140 57.318 56.100 0.130 0.000 1.004 779 R CB -0.049 30.316 30.300 0.108 0.000 0.917 779 R HN 0.708 nan 8.270 nan 0.000 0.462 780 E N 0.197 120.392 120.200 -0.009 0.000 2.479 780 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 780 E C 0.358 176.663 176.600 -0.491 0.000 1.049 780 E CA 0.352 56.620 56.400 -0.221 0.000 0.870 780 E CB 0.375 29.922 29.700 -0.256 0.000 0.944 780 E HN 0.355 nan 8.360 nan 0.000 0.492 781 H N -1.788 117.235 119.070 -0.078 0.000 3.007 781 H HA 0.148 4.704 4.556 -0.000 0.000 0.251 781 H C 1.681 176.967 175.328 -0.070 0.000 1.188 781 H CA 0.550 56.554 56.048 -0.074 0.000 1.017 781 H CB 0.867 30.584 29.762 -0.076 0.000 1.805 781 H HN 0.118 nan 8.280 nan 0.000 0.659 782 K N 1.271 121.637 120.400 -0.057 0.000 2.067 782 K HA -0.225 4.095 4.320 -0.000 0.000 0.226 782 K C 0.964 177.260 176.600 -0.508 0.000 1.046 782 K CA 2.246 58.325 56.287 -0.347 0.000 0.967 782 K CB -0.600 31.741 32.500 -0.266 0.000 0.749 782 K HN 0.164 nan 8.250 nan 0.000 0.456 783 D N 0.159 120.401 120.400 -0.264 0.000 2.540 783 D HA 0.294 4.934 4.640 -0.000 0.000 0.251 783 D C -0.358 175.899 176.300 -0.072 0.000 1.159 783 D CA -0.221 53.661 54.000 -0.198 0.000 0.974 783 D CB 0.237 40.944 40.800 -0.156 0.000 0.996 783 D HN 0.461 nan 8.370 nan 0.000 0.512 784 N N 1.494 120.182 118.700 -0.020 0.000 1.926 784 N HA -0.001 4.739 4.740 -0.000 0.000 0.236 784 N C -0.522 175.030 175.510 0.071 0.000 1.483 784 N CA -0.106 52.969 53.050 0.041 0.000 0.857 784 N CB 0.625 39.161 38.487 0.082 0.000 1.084 784 N HN 0.286 nan 8.380 nan 0.000 0.647 785 I N 1.813 122.457 120.570 0.123 0.000 2.325 785 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 785 I C 1.236 177.481 176.117 0.213 0.000 1.019 785 I CA -0.387 61.040 61.300 0.211 0.000 1.302 785 I CB 1.377 39.672 38.000 0.491 0.000 1.401 785 I HN -0.049 nan 8.210 nan 0.000 0.485 786 G N 2.975 111.880 108.800 0.174 0.000 2.580 786 G HA2 0.189 4.149 3.960 -0.000 0.000 0.278 786 G HA3 0.189 4.149 3.960 -0.000 0.000 0.278 786 G C 0.890 175.854 174.900 0.106 0.000 1.212 786 G CA -0.197 44.998 45.100 0.159 0.000 0.939 786 G HN 0.680 nan 8.290 nan 0.000 0.513 787 S N -1.353 114.388 115.700 0.067 0.000 2.527 787 S HA -0.091 4.379 4.470 -0.000 0.000 0.222 787 S C 1.860 176.439 174.600 -0.035 0.000 0.985 787 S CA 1.036 59.255 58.200 0.031 0.000 0.921 787 S CB 0.083 63.311 63.200 0.048 0.000 0.772 787 S HN 0.532 nan 8.310 nan 0.000 0.529 788 Q N 0.525 120.281 119.800 -0.073 0.000 2.137 788 Q HA 0.085 4.424 4.340 -0.000 0.000 0.198 788 Q C 1.373 177.150 176.000 -0.372 0.000 0.960 788 Q CA 1.389 57.078 55.803 -0.190 0.000 0.847 788 Q CB -0.530 28.073 28.738 -0.224 0.000 0.915 788 Q HN 0.667 nan 8.270 nan 0.000 0.448 789 Y N -0.104 119.950 120.300 -0.410 0.000 2.130 789 Y HA -0.090 4.460 4.550 -0.000 0.000 0.287 789 Y C 2.019 177.244 175.900 -1.125 0.000 1.124 789 Y CA 1.314 58.884 58.100 -0.883 0.000 1.118 789 Y CB -0.326 37.529 38.460 -1.007 0.000 0.994 789 Y HN 0.044 nan 8.280 nan 0.000 0.497 790 L N -0.403 120.483 121.223 -0.561 0.000 1.991 790 L HA -0.356 3.984 4.340 -0.000 0.000 0.221 790 L C 2.370 179.172 176.870 -0.113 0.000 1.079 790 L CA 1.665 56.362 54.840 -0.238 0.000 0.778 790 L CB -0.895 41.115 42.059 -0.082 0.000 0.893 790 L HN 0.315 nan 8.230 nan 0.000 0.437 791 L N -0.812 120.358 121.223 -0.088 0.000 2.017 791 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 791 L C 2.139 179.002 176.870 -0.012 0.000 1.073 791 L CA 1.685 56.539 54.840 0.023 0.000 0.745 791 L CB -0.533 41.566 42.059 0.065 0.000 0.894 791 L HN 0.348 nan 8.230 nan 0.000 0.432 792 N N -1.206 117.414 118.700 -0.135 0.000 2.364 792 N HA -0.206 4.534 4.740 -0.000 0.000 0.183 792 N C 1.529 177.064 175.510 0.043 0.000 1.022 792 N CA 0.977 53.966 53.050 -0.101 0.000 0.883 792 N CB -0.011 38.346 38.487 -0.217 0.000 0.965 792 N HN 0.309 nan 8.380 nan 0.000 0.438 793 W N 0.166 121.472 121.300 0.009 0.000 2.418 793 W HA 0.029 4.689 4.660 -0.000 0.000 0.292 793 W C 2.110 178.596 176.519 -0.055 0.000 1.213 793 W CA -0.164 57.182 57.345 0.003 0.000 1.283 793 W CB -1.334 28.125 29.460 -0.001 0.000 1.119 793 W HN 0.116 nan 8.180 nan 0.000 0.542 794 C N -0.154 119.196 119.300 0.084 0.000 2.413 794 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 794 C C 2.804 177.756 174.990 -0.064 0.000 1.236 794 C CA 1.077 59.994 59.018 -0.168 0.000 1.735 794 C CB -1.389 26.001 27.740 -0.584 0.000 2.031 794 C HN 0.080 nan 8.230 nan 0.000 0.474 795 V N 0.423 120.329 119.914 -0.014 0.000 2.490 795 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 795 V C 2.442 178.515 176.094 -0.034 0.000 1.061 795 V CA 1.867 64.183 62.300 0.027 0.000 1.064 795 V CB -0.773 31.073 31.823 0.040 0.000 0.670 795 V HN 0.645 nan 8.190 nan 0.000 0.461 796 Q N -0.751 119.030 119.800 -0.032 0.000 2.096 796 Q HA -0.033 4.307 4.340 -0.000 0.000 0.197 796 Q C 2.313 178.263 176.000 -0.083 0.000 0.964 796 Q CA 1.362 57.028 55.803 -0.228 0.000 0.838 796 Q CB -0.081 28.706 28.738 0.081 0.000 0.906 796 Q HN 0.555 nan 8.270 nan 0.000 0.444 797 I N 0.646 121.281 120.570 0.109 0.000 2.252 797 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 797 I C 2.380 178.652 176.117 0.259 0.000 1.102 797 I CA 0.770 62.181 61.300 0.186 0.000 1.385 797 I CB -0.359 37.746 38.000 0.175 0.000 1.064 797 I HN 0.163 nan 8.210 nan 0.000 0.414 798 A N 0.801 123.803 122.820 0.303 0.000 1.834 798 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 798 A C 2.157 179.805 177.584 0.107 0.000 1.203 798 A CA 1.897 54.071 52.037 0.228 0.000 0.621 798 A CB -0.882 18.186 19.000 0.113 0.000 0.841 798 A HN 0.402 nan 8.150 nan 0.000 0.446 799 E N -0.882 119.324 120.200 0.010 0.000 2.095 799 E HA -0.267 4.083 4.350 -0.000 0.000 0.212 799 E C 2.113 178.717 176.600 0.007 0.000 1.044 799 E CA 1.229 57.607 56.400 -0.036 0.000 0.857 799 E CB -0.632 28.954 29.700 -0.189 0.000 0.764 799 E HN 0.623 nan 8.360 nan 0.000 0.462 800 G N 1.409 110.219 108.800 0.016 0.000 2.586 800 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 800 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 800 G C 1.477 176.397 174.900 0.033 0.000 1.216 800 G CA 1.376 46.533 45.100 0.095 0.000 0.786 800 G HN 0.057 nan 8.290 nan 0.000 0.583 801 M N 1.132 120.681 119.600 -0.086 0.000 2.089 801 M HA -0.147 4.332 4.480 -0.000 0.000 0.257 801 M C 2.271 178.284 176.300 -0.479 0.000 1.071 801 M CA 1.368 56.426 55.300 -0.403 0.000 1.096 801 M CB -1.563 30.528 32.600 -0.848 0.000 1.330 801 M HN 0.434 nan 8.290 nan 0.000 0.403 802 N N 0.003 118.532 118.700 -0.285 0.000 2.037 802 N HA -0.261 4.478 4.740 -0.000 0.000 0.196 802 N C 1.878 177.323 175.510 -0.109 0.000 1.034 802 N CA 1.932 54.909 53.050 -0.121 0.000 0.861 802 N CB -0.438 38.069 38.487 0.033 0.000 1.039 802 N HN 0.381 nan 8.380 nan 0.000 0.427 803 Y N 1.810 122.038 120.300 -0.120 0.000 2.096 803 Y HA -0.240 4.310 4.550 -0.000 0.000 0.278 803 Y C 2.404 178.227 175.900 -0.128 0.000 1.192 803 Y CA 1.852 59.893 58.100 -0.098 0.000 1.143 803 Y CB -0.618 37.796 38.460 -0.076 0.000 0.963 803 Y HN 0.120 nan 8.280 nan 0.000 0.505 804 L N -0.163 120.903 121.223 -0.262 0.000 2.056 804 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 804 L C 2.560 179.293 176.870 -0.228 0.000 1.078 804 L CA 1.919 56.574 54.840 -0.309 0.000 0.749 804 L CB -0.765 41.200 42.059 -0.156 0.000 0.901 804 L HN 0.289 nan 8.230 nan 0.000 0.433 805 E N 0.512 120.557 120.200 -0.259 0.000 2.153 805 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 805 E C 1.497 177.904 176.600 -0.322 0.000 0.988 805 E CA 1.373 57.504 56.400 -0.448 0.000 0.811 805 E CB 0.119 29.511 29.700 -0.514 0.000 0.746 805 E HN 0.382 nan 8.360 nan 0.000 0.466 806 D N -0.151 120.086 120.400 -0.272 0.000 2.264 806 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 806 D C 0.969 177.142 176.300 -0.211 0.000 0.966 806 D CA 0.790 54.659 54.000 -0.217 0.000 0.864 806 D CB 0.112 40.786 40.800 -0.210 0.000 0.933 806 D HN 0.080 nan 8.370 nan 0.000 0.499 807 R N -0.693 119.645 120.500 -0.270 0.000 2.515 807 R HA 0.303 4.643 4.340 -0.000 0.000 0.294 807 R C 0.666 176.939 176.300 -0.045 0.000 1.021 807 R CA 0.361 56.347 56.100 -0.191 0.000 1.081 807 R CB 0.176 30.291 30.300 -0.308 0.000 1.263 807 R HN -0.061 nan 8.270 nan 0.000 0.557 808 R N 0.923 121.440 120.500 0.028 0.000 3.516 808 R HA -0.177 4.163 4.340 -0.000 0.000 0.271 808 R C -0.339 176.086 176.300 0.208 0.000 1.098 808 R CA 1.416 57.631 56.100 0.192 0.000 0.732 808 R CB -3.052 27.316 30.300 0.113 0.000 1.152 808 R HN 0.247 nan 8.270 nan 0.000 0.455 809 L N -0.060 121.306 121.223 0.237 0.000 2.307 809 L HA 0.753 5.093 4.340 -0.000 0.000 0.284 809 L C 0.398 177.431 176.870 0.273 0.000 1.023 809 L CA -1.371 53.611 54.840 0.235 0.000 0.810 809 L CB 2.189 44.363 42.059 0.192 0.000 1.231 809 L HN 0.093 nan 8.230 nan 0.000 0.423 810 V N 1.837 121.839 119.914 0.147 0.000 2.532 810 V HA 0.184 4.304 4.120 -0.000 0.000 0.295 810 V C 0.721 176.955 176.094 0.233 0.000 1.041 810 V CA -0.514 61.846 62.300 0.099 0.000 0.926 810 V CB 1.692 33.497 31.823 -0.031 0.000 0.992 810 V HN 0.762 nan 8.190 nan 0.000 0.457 811 H N 3.122 122.317 119.070 0.207 0.000 2.431 811 H HA 0.078 4.634 4.556 -0.000 0.000 0.295 811 H C 1.720 177.114 175.328 0.110 0.000 1.038 811 H CA 1.444 57.621 56.048 0.216 0.000 1.360 811 H CB 0.510 30.411 29.762 0.231 0.000 1.433 811 H HN 0.760 nan 8.280 nan 0.000 0.536 812 R N -0.740 119.966 120.500 0.343 0.000 2.991 812 R HA -0.224 4.116 4.340 -0.000 0.000 0.236 812 R C -0.088 176.446 176.300 0.390 0.000 0.788 812 R CA 1.880 58.193 56.100 0.355 0.000 1.764 812 R CB -1.326 28.970 30.300 -0.007 0.000 1.289 812 R HN 0.371 nan 8.270 nan 0.000 0.583 813 D N 0.201 120.862 120.400 0.435 0.000 2.749 813 D HA 0.275 4.915 4.640 -0.000 0.000 0.338 813 D C -1.269 175.267 176.300 0.393 0.000 1.236 813 D CA -0.456 53.774 54.000 0.383 0.000 0.845 813 D CB 0.461 41.438 40.800 0.295 0.000 1.080 813 D HN 0.096 nan 8.370 nan 0.000 0.497 814 L N 1.700 123.071 121.223 0.246 0.000 2.350 814 L HA 0.816 5.156 4.340 -0.000 0.000 0.275 814 L C -0.465 176.421 176.870 0.027 0.000 1.099 814 L CA 0.153 54.971 54.840 -0.036 0.000 0.808 814 L CB 1.022 43.098 42.059 0.028 0.000 1.149 814 L HN 0.339 nan 8.230 nan 0.000 0.442 815 A N 3.228 126.021 122.820 -0.045 0.000 2.515 815 A HA 0.643 4.963 4.320 -0.000 0.000 0.292 815 A C 0.374 177.977 177.584 0.032 0.000 1.065 815 A CA -0.105 51.879 52.037 -0.089 0.000 0.641 815 A CB -0.100 18.376 19.000 -0.874 0.000 1.306 815 A HN 1.062 nan 8.150 nan 0.000 0.441 816 A N 0.540 123.468 122.820 0.180 0.000 1.908 816 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 816 A C 2.028 179.637 177.584 0.041 0.000 1.181 816 A CA 2.278 54.394 52.037 0.133 0.000 0.627 816 A CB -0.749 18.388 19.000 0.228 0.000 0.818 816 A HN 1.085 nan 8.150 nan 0.000 0.445 817 R N -0.675 119.828 120.500 0.004 0.000 2.096 817 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 817 R C 0.394 176.683 176.300 -0.017 0.000 1.127 817 R CA 1.562 57.652 56.100 -0.018 0.000 0.968 817 R CB -0.754 29.506 30.300 -0.066 0.000 0.861 817 R HN 0.377 nan 8.270 nan 0.000 0.440 818 N N 1.235 119.920 118.700 -0.025 0.000 2.413 818 N HA 0.079 4.819 4.740 -0.000 0.000 0.207 818 N C -0.812 174.714 175.510 0.027 0.000 1.206 818 N CA 0.241 53.307 53.050 0.026 0.000 0.832 818 N CB 0.896 39.432 38.487 0.083 0.000 1.037 818 N HN 0.030 nan 8.380 nan 0.000 0.467 819 V N 2.275 122.185 119.914 -0.006 0.000 2.304 819 V HA 0.329 4.449 4.120 -0.000 0.000 0.278 819 V C 0.478 176.536 176.094 -0.060 0.000 1.018 819 V CA -0.698 61.585 62.300 -0.028 0.000 0.814 819 V CB 1.192 32.981 31.823 -0.057 0.000 1.021 819 V HN 0.016 nan 8.190 nan 0.000 0.440 820 L N 3.875 125.074 121.223 -0.040 0.000 2.479 820 L HA 0.612 4.952 4.340 -0.000 0.000 0.249 820 L C -0.191 176.615 176.870 -0.107 0.000 1.178 820 L CA -0.813 53.998 54.840 -0.048 0.000 0.811 820 L CB 0.959 43.008 42.059 -0.016 0.000 1.187 820 L HN 0.282 nan 8.230 nan 0.000 0.480 821 V N 0.721 120.589 119.914 -0.078 0.000 2.305 821 V HA 0.131 4.251 4.120 -0.000 0.000 0.275 821 V C 0.795 176.892 176.094 0.005 0.000 1.020 821 V CA -0.549 61.680 62.300 -0.119 0.000 0.811 821 V CB 0.970 32.689 31.823 -0.173 0.000 1.031 821 V HN 0.729 nan 8.190 nan 0.000 0.439 822 K N 2.873 123.189 120.400 -0.139 0.000 2.026 822 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 822 K C 0.924 177.596 176.600 0.120 0.000 1.048 822 K CA 1.921 58.157 56.287 -0.085 0.000 0.929 822 K CB 0.233 32.509 32.500 -0.373 0.000 0.713 822 K HN 0.810 nan 8.250 nan 0.000 0.439 823 T N -4.455 110.081 114.554 -0.030 0.000 2.816 823 T HA 0.319 4.669 4.350 -0.000 0.000 0.299 823 T C -2.550 172.033 174.700 -0.195 0.000 1.230 823 T CA -1.694 60.338 62.100 -0.114 0.000 1.007 823 T CB 1.801 70.683 68.868 0.025 0.000 1.289 823 T HN -0.223 nan 8.240 nan 0.000 0.508 824 P HA -0.014 nan 4.420 nan 0.000 0.218 824 P C 0.892 178.426 177.300 0.390 0.000 1.149 824 P CA 1.060 64.095 63.100 -0.108 0.000 0.817 824 P CB -0.043 31.550 31.700 -0.177 0.000 0.785 825 Q N -1.431 118.582 119.800 0.355 0.000 2.247 825 Q HA 0.088 4.428 4.340 -0.000 0.000 0.205 825 Q C -0.021 176.219 176.000 0.400 0.000 0.896 825 Q CA 0.099 56.159 55.803 0.428 0.000 0.950 825 Q CB -0.385 28.520 28.738 0.278 0.000 1.054 825 Q HN 0.450 nan 8.270 nan 0.000 0.482 826 H N -0.611 118.600 119.070 0.235 0.000 3.273 826 H HA 0.299 4.855 4.556 -0.000 0.000 0.312 826 H C -1.425 173.934 175.328 0.051 0.000 1.301 826 H CA -0.855 55.288 56.048 0.158 0.000 1.578 826 H CB 1.131 30.930 29.762 0.063 0.000 2.161 826 H HN 0.080 nan 8.280 nan 0.000 0.399 827 V N 2.530 122.638 119.914 0.323 0.000 3.267 827 V HA 0.783 4.903 4.120 -0.000 0.000 0.317 827 V C -0.854 175.324 176.094 0.139 0.000 1.131 827 V CA -0.624 61.691 62.300 0.024 0.000 1.031 827 V CB 1.914 33.651 31.823 -0.143 0.000 1.159 827 V HN 0.880 nan 8.190 nan 0.000 0.454 828 K N 1.033 121.449 120.400 0.027 0.000 2.569 828 K HA 0.594 4.914 4.320 -0.000 0.000 0.259 828 K C -1.281 175.353 176.600 0.057 0.000 0.932 828 K CA -0.871 55.460 56.287 0.073 0.000 0.833 828 K CB 1.653 34.147 32.500 -0.009 0.000 1.340 828 K HN 0.694 nan 8.250 nan 0.000 0.429 829 I N 1.316 121.944 120.570 0.096 0.000 3.194 829 I HA 0.222 4.392 4.170 -0.000 0.000 0.283 829 I C 0.490 176.687 176.117 0.132 0.000 1.199 829 I CA 0.085 61.443 61.300 0.097 0.000 1.328 829 I CB 1.254 39.315 38.000 0.102 0.000 1.404 829 I HN 0.851 nan 8.210 nan 0.000 0.618 830 T N 0.377 115.049 114.554 0.198 0.000 2.718 830 T HA 0.228 4.578 4.350 -0.000 0.000 0.306 830 T C -1.341 173.523 174.700 0.273 0.000 1.485 830 T CA -0.393 61.827 62.100 0.199 0.000 0.997 830 T CB 1.042 69.972 68.868 0.103 0.000 1.504 830 T HN 0.710 nan 8.240 nan 0.000 0.497 831 D N 0.167 120.655 120.400 0.146 0.000 2.870 831 D HA -0.137 4.503 4.640 -0.000 0.000 0.228 831 D C -0.565 175.647 176.300 -0.147 0.000 1.147 831 D CA 1.027 55.047 54.000 0.033 0.000 0.757 831 D CB -1.478 39.371 40.800 0.082 0.000 1.091 831 D HN 0.431 nan 8.370 nan 0.000 0.429 832 F N 0.654 120.485 119.950 -0.198 0.000 2.529 832 F HA 0.409 4.936 4.527 -0.000 0.000 0.365 832 F C 1.543 177.095 175.800 -0.413 0.000 1.102 832 F CA 0.164 57.909 58.000 -0.424 0.000 1.271 832 F CB 0.443 39.405 39.000 -0.064 0.000 1.120 832 F HN 0.173 nan 8.300 nan 0.000 0.579 833 G N 5.539 113.636 108.800 -1.172 0.000 2.449 833 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.304 833 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.304 833 G C 0.613 175.037 174.900 -0.794 0.000 0.962 833 G CA 0.767 45.234 45.100 -1.055 0.000 0.943 833 G HN 0.876 nan 8.290 nan 0.000 0.514 834 L N 0.088 120.899 121.223 -0.687 0.000 2.102 834 L HA 0.481 4.821 4.340 -0.000 0.000 0.202 834 L C 2.899 179.344 176.870 -0.707 0.000 1.076 834 L CA 2.547 57.036 54.840 -0.585 0.000 0.761 834 L CB -0.761 41.005 42.059 -0.489 0.000 0.921 834 L HN 0.455 nan 8.230 nan 0.000 0.444 835 A N -0.649 121.587 122.820 -0.973 0.000 2.139 835 A HA -0.284 4.036 4.320 -0.000 0.000 0.221 835 A C 2.389 179.615 177.584 -0.596 0.000 1.159 835 A CA 2.081 53.449 52.037 -1.116 0.000 0.662 835 A CB -0.642 17.811 19.000 -0.911 0.000 0.796 835 A HN 0.523 nan 8.150 nan 0.000 0.463 836 K N -0.589 119.501 120.400 -0.517 0.000 2.067 836 K HA 0.105 4.425 4.320 -0.000 0.000 0.203 836 K C 1.896 178.315 176.600 -0.302 0.000 1.048 836 K CA 0.790 56.842 56.287 -0.391 0.000 0.954 836 K CB -0.272 32.008 32.500 -0.366 0.000 0.737 836 K HN 0.415 nan 8.250 nan 0.000 0.444 837 L N 1.421 122.450 121.223 -0.322 0.000 2.189 837 L HA -0.195 4.145 4.340 -0.000 0.000 0.214 837 L C 1.885 178.643 176.870 -0.187 0.000 1.097 837 L CA 1.157 55.850 54.840 -0.244 0.000 0.764 837 L CB -0.010 41.891 42.059 -0.263 0.000 0.900 837 L HN 0.286 nan 8.230 nan 0.000 0.436 838 L N -1.088 120.014 121.223 -0.202 0.000 2.354 838 L HA 0.212 4.552 4.340 -0.000 0.000 0.212 838 L C 0.988 177.815 176.870 -0.072 0.000 1.091 838 L CA 0.550 55.329 54.840 -0.102 0.000 0.828 838 L CB -0.107 41.932 42.059 -0.032 0.000 0.973 838 L HN 0.391 nan 8.230 nan 0.000 0.461 839 G N 0.213 108.945 108.800 -0.114 0.000 3.030 839 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.233 839 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.233 839 G C 0.302 175.175 174.900 -0.046 0.000 1.091 839 G CA -0.096 44.955 45.100 -0.081 0.000 1.113 839 G HN 0.265 nan 8.290 nan 0.000 0.556 840 A N -0.092 122.672 122.820 -0.092 0.000 2.220 840 A HA 0.506 4.826 4.320 -0.000 0.000 0.211 840 A C 1.179 178.747 177.584 -0.027 0.000 1.176 840 A CA 0.897 52.918 52.037 -0.025 0.000 0.834 840 A CB 0.173 19.149 19.000 -0.039 0.000 0.868 840 A HN 0.537 nan 8.150 nan 0.000 0.488 851 K N -1.915 118.449 120.400 -0.060 0.000 2.579 851 K HA 1.021 5.341 4.320 -0.000 0.000 0.284 851 K C -0.815 175.711 176.600 -0.124 0.000 0.990 851 K CA -0.125 56.108 56.287 -0.090 0.000 0.880 851 K CB 1.548 33.975 32.500 -0.121 0.000 1.488 851 K HN 2.340 nan 8.250 nan 0.000 0.425 852 V N -1.806 118.055 119.914 -0.089 0.000 2.969 852 V HA 0.832 4.952 4.120 -0.000 0.000 0.304 852 V C -2.774 173.310 176.094 -0.016 0.000 1.192 852 V CA -1.852 60.423 62.300 -0.043 0.000 0.962 852 V CB 1.926 33.794 31.823 0.074 0.000 1.045 852 V HN 0.811 nan 8.190 nan 0.000 0.428 853 P HA 0.328 nan 4.420 nan 0.000 0.260 853 P C 0.872 178.283 177.300 0.185 0.000 1.651 853 P CA -0.166 63.009 63.100 0.125 0.000 1.139 853 P CB 0.616 32.376 31.700 0.100 0.000 1.756 854 I N 2.457 123.079 120.570 0.087 0.000 2.361 854 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 854 I C 2.549 178.638 176.117 -0.048 0.000 1.133 854 I CA 1.553 62.846 61.300 -0.012 0.000 1.413 854 I CB -1.756 36.197 38.000 -0.078 0.000 1.073 854 I HN 0.257 nan 8.210 nan 0.000 0.424 855 K N -0.385 120.031 120.400 0.027 0.000 2.360 855 K HA -0.174 4.146 4.320 -0.000 0.000 0.201 855 K C 1.703 178.183 176.600 -0.201 0.000 1.046 855 K CA 1.192 57.362 56.287 -0.195 0.000 0.945 855 K CB -0.895 31.460 32.500 -0.241 0.000 0.750 855 K HN 0.525 nan 8.250 nan 0.000 0.464 856 W N -1.105 120.201 121.300 0.009 0.000 2.940 856 W HA 0.346 5.006 4.660 -0.000 0.000 0.297 856 W C 0.121 176.674 176.519 0.058 0.000 1.149 856 W CA -0.565 56.844 57.345 0.108 0.000 1.564 856 W CB 0.223 29.772 29.460 0.148 0.000 1.010 856 W HN 0.147 nan 8.180 nan 0.000 0.578 857 M N 0.961 120.621 119.600 0.100 0.000 2.238 857 M HA 0.272 4.752 4.480 -0.000 0.000 0.347 857 M C 0.691 176.573 176.300 -0.698 0.000 1.173 857 M CA 0.029 55.221 55.300 -0.179 0.000 1.147 857 M CB 0.761 33.259 32.600 -0.171 0.000 1.547 857 M HN -0.246 nan 8.290 nan 0.000 0.455 858 A N 2.296 124.580 122.820 -0.893 0.000 2.445 858 A HA 0.153 4.473 4.320 -0.000 0.000 0.242 858 A C 0.947 177.858 177.584 -1.121 0.000 1.075 858 A CA -0.585 50.510 52.037 -1.571 0.000 0.777 858 A CB 0.194 18.777 19.000 -0.694 0.000 1.013 858 A HN 0.978 nan 8.150 nan 0.000 0.493 859 L N 1.313 121.783 121.223 -1.256 0.000 2.010 859 L HA -0.280 4.060 4.340 -0.000 0.000 0.219 859 L C 2.680 179.299 176.870 -0.417 0.000 1.077 859 L CA 3.031 57.518 54.840 -0.588 0.000 0.773 859 L CB -0.735 41.146 42.059 -0.297 0.000 0.892 859 L HN 0.935 nan 8.230 nan 0.000 0.436 860 E N -1.255 118.743 120.200 -0.337 0.000 2.058 860 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 860 E C 1.954 178.374 176.600 -0.299 0.000 0.997 860 E CA 1.769 58.032 56.400 -0.229 0.000 0.801 860 E CB -0.896 28.754 29.700 -0.083 0.000 0.746 860 E HN 0.555 nan 8.360 nan 0.000 0.450 861 S N 0.763 116.219 115.700 -0.407 0.000 2.462 861 S HA -0.082 4.388 4.470 -0.000 0.000 0.243 861 S C 1.928 176.314 174.600 -0.356 0.000 1.003 861 S CA 1.174 59.050 58.200 -0.539 0.000 0.970 861 S CB -0.232 62.539 63.200 -0.715 0.000 0.762 861 S HN 0.295 nan 8.310 nan 0.000 0.510 862 I N 0.274 120.646 120.570 -0.329 0.000 2.681 862 I HA 0.016 4.186 4.170 -0.000 0.000 0.247 862 I C 1.773 177.730 176.117 -0.267 0.000 1.091 862 I CA 0.629 61.777 61.300 -0.254 0.000 1.442 862 I CB -0.151 37.691 38.000 -0.263 0.000 1.219 862 I HN 0.187 nan 8.210 nan 0.000 0.451 863 L N 0.308 121.287 121.223 -0.407 0.000 2.201 863 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 863 L C 1.001 177.423 176.870 -0.747 0.000 1.105 863 L CA 1.138 55.596 54.840 -0.635 0.000 0.775 863 L CB -0.486 41.017 42.059 -0.927 0.000 0.913 863 L HN 0.452 nan 8.230 nan 0.000 0.440 864 H N -0.631 118.395 119.070 -0.073 0.000 2.885 864 H HA 0.259 4.814 4.556 -0.000 0.000 0.237 864 H C -0.098 175.214 175.328 -0.027 0.000 1.229 864 H CA -0.517 55.506 56.048 -0.042 0.000 0.947 864 H CB 0.255 29.995 29.762 -0.037 0.000 2.223 864 H HN 0.137 nan 8.280 nan 0.000 0.628 865 R N 0.979 121.490 120.500 0.017 0.000 3.184 865 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 865 R C -0.415 175.964 176.300 0.131 0.000 0.907 865 R CA 0.511 56.667 56.100 0.094 0.000 0.618 865 R CB -2.040 28.360 30.300 0.167 0.000 1.016 865 R HN 0.360 nan 8.270 nan 0.000 0.469 866 I N 0.774 121.303 120.570 -0.068 0.000 2.392 866 I HA 0.265 4.435 4.170 -0.000 0.000 0.295 866 I C -0.142 175.840 176.117 -0.226 0.000 0.985 866 I CA -0.807 60.484 61.300 -0.014 0.000 1.221 866 I CB 1.050 39.050 38.000 0.001 0.000 1.366 866 I HN 0.017 nan 8.210 nan 0.000 0.467 867 Y N 3.776 124.078 120.300 0.003 0.000 2.488 867 Y HA 0.277 4.827 4.550 -0.000 0.000 0.330 867 Y C 0.557 176.446 175.900 -0.020 0.000 1.013 867 Y CA -0.845 57.254 58.100 -0.001 0.000 1.304 867 Y CB 1.531 39.984 38.460 -0.013 0.000 1.098 867 Y HN 0.561 nan 8.280 nan 0.000 0.498 868 T N -3.107 111.504 114.554 0.094 0.000 2.876 868 T HA 0.301 4.651 4.350 -0.000 0.000 0.277 868 T C 0.870 175.610 174.700 0.067 0.000 0.997 868 T CA -0.456 61.678 62.100 0.058 0.000 0.966 868 T CB 1.078 70.007 68.868 0.102 0.000 1.312 868 T HN 0.572 nan 8.240 nan 0.000 0.598 869 H N -0.200 118.990 119.070 0.200 0.000 2.415 869 H HA 0.075 4.631 4.556 -0.000 0.000 0.297 869 H C 2.303 177.830 175.328 0.331 0.000 1.048 869 H CA 0.931 57.147 56.048 0.279 0.000 1.365 869 H CB 0.086 30.007 29.762 0.265 0.000 1.421 869 H HN 0.485 nan 8.280 nan 0.000 0.533 870 Q N 0.765 120.772 119.800 0.345 0.000 2.297 870 Q HA -0.104 4.236 4.340 -0.000 0.000 0.208 870 Q C 2.354 178.521 176.000 0.279 0.000 0.981 870 Q CA 1.238 57.190 55.803 0.248 0.000 0.876 870 Q CB -0.303 28.542 28.738 0.178 0.000 0.921 870 Q HN 0.530 nan 8.270 nan 0.000 0.446 871 S N 0.147 115.998 115.700 0.252 0.000 2.371 871 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 871 S C 1.435 176.245 174.600 0.351 0.000 1.029 871 S CA 0.933 59.258 58.200 0.208 0.000 0.978 871 S CB -0.050 63.173 63.200 0.038 0.000 0.833 871 S HN 0.121 nan 8.310 nan 0.000 0.466 872 D N 1.464 122.116 120.400 0.420 0.000 2.178 872 D HA -0.008 4.632 4.640 -0.000 0.000 0.201 872 D C 2.063 178.774 176.300 0.684 0.000 0.980 872 D CA 0.714 55.045 54.000 0.551 0.000 0.842 872 D CB -0.515 40.629 40.800 0.573 0.000 0.948 872 D HN 0.289 nan 8.370 nan 0.000 0.472 873 V N 0.764 120.982 119.914 0.506 0.000 2.255 873 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 873 V C 2.183 178.524 176.094 0.413 0.000 1.051 873 V CA 1.527 63.890 62.300 0.104 0.000 1.018 873 V CB -0.446 31.264 31.823 -0.188 0.000 0.641 873 V HN 0.399 nan 8.190 nan 0.000 0.445 874 W N 0.969 122.441 121.300 0.287 0.000 2.317 874 W HA -0.249 4.411 4.660 -0.000 0.000 0.318 874 W C 2.628 179.442 176.519 0.492 0.000 1.227 874 W CA 2.366 59.971 57.345 0.434 0.000 1.269 874 W CB -0.947 28.706 29.460 0.323 0.000 1.155 874 W HN 0.312 nan 8.180 nan 0.000 0.484 875 S N -0.091 116.102 115.700 0.823 0.000 2.368 875 S HA -0.324 4.146 4.470 -0.000 0.000 0.226 875 S C 1.592 176.592 174.600 0.666 0.000 1.044 875 S CA 1.977 60.602 58.200 0.708 0.000 1.062 875 S CB -1.355 62.175 63.200 0.550 0.000 0.931 875 S HN 0.465 nan 8.310 nan 0.000 0.440 876 Y N 2.287 122.875 120.300 0.479 0.000 2.241 876 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 876 Y C 2.219 178.334 175.900 0.359 0.000 1.166 876 Y CA 1.322 59.651 58.100 0.382 0.000 1.203 876 Y CB -0.864 37.815 38.460 0.365 0.000 0.977 876 Y HN 0.237 nan 8.280 nan 0.000 0.529 877 G N -0.171 109.024 108.800 0.657 0.000 2.552 877 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.216 877 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.216 877 G C 1.634 176.959 174.900 0.709 0.000 1.240 877 G CA 1.786 47.276 45.100 0.650 0.000 0.796 877 G HN 0.329 nan 8.290 nan 0.000 0.568 878 V N 1.189 121.484 119.914 0.635 0.000 2.546 878 V HA -0.205 3.915 4.120 -0.000 0.000 0.254 878 V C 3.136 179.468 176.094 0.397 0.000 1.076 878 V CA 2.307 64.799 62.300 0.320 0.000 1.087 878 V CB -0.981 30.787 31.823 -0.092 0.000 0.674 878 V HN 0.428 nan 8.190 nan 0.000 0.470 879 T N -0.021 114.771 114.554 0.395 0.000 2.708 879 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 879 T C 1.948 176.730 174.700 0.137 0.000 1.037 879 T CA 1.712 63.988 62.100 0.295 0.000 1.146 879 T CB -0.225 68.716 68.868 0.121 0.000 0.865 879 T HN 0.337 nan 8.240 nan 0.000 0.435 880 V N -0.103 119.813 119.914 0.003 0.000 2.307 880 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 880 V C 2.013 178.182 176.094 0.124 0.000 1.045 880 V CA 1.432 63.706 62.300 -0.043 0.000 1.024 880 V CB -0.785 30.958 31.823 -0.133 0.000 0.651 880 V HN 0.622 nan 8.190 nan 0.000 0.449 881 W N 1.358 122.732 121.300 0.122 0.000 2.305 881 W HA -0.227 4.432 4.660 -0.000 0.000 0.308 881 W C 2.372 178.930 176.519 0.065 0.000 1.226 881 W CA 2.344 59.774 57.345 0.141 0.000 1.253 881 W CB -0.071 29.512 29.460 0.206 0.000 1.146 881 W HN 0.313 nan 8.180 nan 0.000 0.507 882 E N 0.004 120.389 120.200 0.308 0.000 2.017 882 E HA -0.277 4.072 4.350 -0.000 0.000 0.193 882 E C 2.231 178.793 176.600 -0.064 0.000 0.997 882 E CA 1.904 58.403 56.400 0.165 0.000 0.804 882 E CB -0.939 28.955 29.700 0.324 0.000 0.757 882 E HN 0.337 nan 8.360 nan 0.000 0.448 883 L N 0.476 121.689 121.223 -0.016 0.000 1.997 883 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 883 L C 2.598 179.282 176.870 -0.310 0.000 1.074 883 L CA 1.028 55.828 54.840 -0.068 0.000 0.763 883 L CB -0.500 41.570 42.059 0.020 0.000 0.890 883 L HN 0.247 nan 8.230 nan 0.000 0.434 884 M N -0.373 119.033 119.600 -0.324 0.000 2.539 884 M HA -0.085 4.394 4.480 -0.000 0.000 0.261 884 M C 1.909 177.838 176.300 -0.620 0.000 1.069 884 M CA 1.521 56.549 55.300 -0.453 0.000 1.081 884 M CB -1.413 31.036 32.600 -0.252 0.000 1.412 884 M HN 0.446 nan 8.290 nan 0.000 0.482 885 T N -4.879 109.302 114.554 -0.622 0.000 3.092 885 T HA 0.196 4.546 4.350 -0.000 0.000 0.258 885 T C 0.401 175.029 174.700 -0.119 0.000 1.031 885 T CA -0.455 61.343 62.100 -0.503 0.000 0.925 885 T CB -0.412 67.892 68.868 -0.939 0.000 1.036 885 T HN 0.188 nan 8.240 nan 0.000 0.544 886 F N 1.717 121.617 119.950 -0.083 0.000 3.091 886 F HA -0.071 4.456 4.527 -0.000 0.000 0.288 886 F C 1.534 177.348 175.800 0.025 0.000 0.907 886 F CA 0.901 58.912 58.000 0.018 0.000 1.028 886 F CB -2.048 36.967 39.000 0.025 0.000 1.022 886 F HN 0.611 nan 8.300 nan 0.000 0.665 887 G N -1.887 106.988 108.800 0.123 0.000 2.278 887 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.210 887 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.210 887 G C 0.335 175.320 174.900 0.143 0.000 1.000 887 G CA -0.252 44.937 45.100 0.148 0.000 0.635 887 G HN 0.701 nan 8.290 nan 0.000 0.495 888 S N 1.395 117.130 115.700 0.058 0.000 2.711 888 S HA 0.119 4.588 4.470 -0.000 0.000 0.320 888 S C 0.510 175.325 174.600 0.360 0.000 1.240 888 S CA 0.749 59.030 58.200 0.135 0.000 1.034 888 S CB 0.445 63.615 63.200 -0.051 0.000 0.741 888 S HN 0.519 nan 8.310 nan 0.000 0.496 889 K N 4.357 124.940 120.400 0.306 0.000 2.284 889 K HA 0.192 4.512 4.320 -0.000 0.000 0.287 889 K C -2.250 174.458 176.600 0.179 0.000 1.081 889 K CA -1.701 54.737 56.287 0.251 0.000 0.910 889 K CB 0.318 32.922 32.500 0.172 0.000 1.088 889 K HN 0.416 nan 8.250 nan 0.000 0.478 890 P HA -0.160 nan 4.420 nan 0.000 0.261 890 P C -0.836 176.357 177.300 -0.178 0.000 1.173 890 P CA 0.459 63.282 63.100 -0.463 0.000 0.760 890 P CB 0.107 31.457 31.700 -0.584 0.000 0.783 891 Y N -0.980 119.072 120.300 -0.414 0.000 3.305 891 Y HA -0.257 4.293 4.550 -0.000 0.000 0.212 891 Y C 0.787 176.610 175.900 -0.128 0.000 1.248 891 Y CA 0.808 58.758 58.100 -0.251 0.000 1.359 891 Y CB -2.900 35.404 38.460 -0.259 0.000 1.407 891 Y HN 0.393 nan 8.280 nan 0.000 0.572 892 D N 0.806 121.215 120.400 0.016 0.000 2.488 892 D HA 0.376 5.016 4.640 -0.000 0.000 0.238 892 D C 1.200 177.525 176.300 0.042 0.000 1.138 892 D CA 2.011 56.041 54.000 0.050 0.000 0.873 892 D CB 0.499 41.341 40.800 0.070 0.000 1.183 892 D HN 0.705 nan 8.370 nan 0.000 0.458 893 G N 3.002 111.827 108.800 0.042 0.000 2.182 893 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 893 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 893 G C 0.088 175.004 174.900 0.028 0.000 1.042 893 G CA 0.112 45.231 45.100 0.032 0.000 0.775 893 G HN 0.526 nan 8.290 nan 0.000 0.501 894 I N 0.179 120.768 120.570 0.031 0.000 2.500 894 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 894 I C -2.338 173.777 176.117 -0.003 0.000 1.063 894 I CA -2.267 59.045 61.300 0.020 0.000 1.062 894 I CB 2.424 40.451 38.000 0.045 0.000 1.223 894 I HN -0.152 nan 8.210 nan 0.000 0.435 895 P HA 0.065 nan 4.420 nan 0.000 0.263 895 P C 0.684 177.956 177.300 -0.047 0.000 1.195 895 P CA 0.054 63.140 63.100 -0.022 0.000 0.762 895 P CB 1.031 32.721 31.700 -0.018 0.000 0.799 896 A N 3.409 126.200 122.820 -0.049 0.000 2.032 896 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 896 A C 2.193 179.729 177.584 -0.080 0.000 1.165 896 A CA 2.168 54.160 52.037 -0.075 0.000 0.645 896 A CB -1.420 17.550 19.000 -0.050 0.000 0.807 896 A HN 0.612 nan 8.150 nan 0.000 0.453 897 S N 1.163 116.829 115.700 -0.057 0.000 2.365 897 S HA -0.271 4.199 4.470 -0.000 0.000 0.225 897 S C 1.601 176.164 174.600 -0.062 0.000 1.039 897 S CA 1.573 59.741 58.200 -0.053 0.000 1.033 897 S CB -0.722 62.456 63.200 -0.036 0.000 0.887 897 S HN 0.848 nan 8.310 nan 0.000 0.447 898 E N 0.726 120.890 120.200 -0.061 0.000 2.442 898 E HA 0.131 4.481 4.350 -0.000 0.000 0.195 898 E C 1.699 178.247 176.600 -0.086 0.000 1.030 898 E CA 0.071 56.436 56.400 -0.059 0.000 0.869 898 E CB -0.302 29.375 29.700 -0.038 0.000 0.857 898 E HN 0.363 nan 8.360 nan 0.000 0.505 899 I N 2.956 123.446 120.570 -0.133 0.000 2.113 899 I HA -0.345 3.825 4.170 -0.000 0.000 0.242 899 I C 2.775 178.792 176.117 -0.167 0.000 1.064 899 I CA 2.069 63.242 61.300 -0.211 0.000 1.320 899 I CB -1.436 36.377 38.000 -0.310 0.000 1.028 899 I HN 0.290 nan 8.210 nan 0.000 0.406 900 S N -0.185 115.426 115.700 -0.147 0.000 2.365 900 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 900 S C 2.219 176.769 174.600 -0.083 0.000 1.039 900 S CA 1.992 60.114 58.200 -0.130 0.000 1.033 900 S CB -0.943 62.181 63.200 -0.128 0.000 0.887 900 S HN 0.441 nan 8.310 nan 0.000 0.447 901 S N 1.691 117.352 115.700 -0.066 0.000 2.423 901 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 901 S C 1.850 176.440 174.600 -0.018 0.000 1.014 901 S CA 0.922 59.100 58.200 -0.036 0.000 0.965 901 S CB -0.820 62.361 63.200 -0.031 0.000 0.785 901 S HN 0.736 nan 8.310 nan 0.000 0.495 902 I N -1.808 118.748 120.570 -0.023 0.000 2.716 902 I HA 0.070 4.240 4.170 -0.000 0.000 0.259 902 I C 1.848 177.985 176.117 0.034 0.000 1.172 902 I CA 0.523 61.828 61.300 0.007 0.000 1.478 902 I CB -0.394 37.614 38.000 0.014 0.000 1.104 902 I HN 0.151 nan 8.210 nan 0.000 0.439 903 L N 1.782 123.023 121.223 0.030 0.000 2.005 903 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 903 L C 2.631 179.552 176.870 0.084 0.000 1.072 903 L CA 1.835 56.729 54.840 0.090 0.000 0.744 903 L CB -1.074 41.060 42.059 0.124 0.000 0.895 903 L HN 0.252 nan 8.230 nan 0.000 0.433 904 E N -0.421 119.809 120.200 0.050 0.000 2.284 904 E HA -0.276 4.074 4.350 -0.000 0.000 0.200 904 E C 1.915 178.542 176.600 0.046 0.000 1.008 904 E CA 1.095 57.522 56.400 0.045 0.000 0.829 904 E CB -0.169 29.542 29.700 0.019 0.000 0.744 904 E HN 0.468 nan 8.360 nan 0.000 0.491 905 K N -0.592 119.833 120.400 0.042 0.000 2.365 905 K HA 0.043 4.363 4.320 -0.000 0.000 0.197 905 K C 0.688 177.317 176.600 0.048 0.000 1.042 905 K CA 0.567 56.877 56.287 0.039 0.000 0.987 905 K CB 0.672 33.190 32.500 0.031 0.000 0.779 905 K HN 0.195 nan 8.250 nan 0.000 0.484 906 G N 2.399 111.237 108.800 0.064 0.000 2.919 906 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.225 906 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.225 906 G C -0.925 174.018 174.900 0.072 0.000 1.117 906 G CA -0.587 44.555 45.100 0.070 0.000 1.033 906 G HN 0.219 nan 8.290 nan 0.000 0.532 907 E N 0.197 120.448 120.200 0.086 0.000 2.331 907 E HA 0.734 5.084 4.350 -0.000 0.000 0.275 907 E C -0.260 176.399 176.600 0.098 0.000 0.895 907 E CA -1.152 55.297 56.400 0.082 0.000 0.753 907 E CB 2.258 32.000 29.700 0.070 0.000 1.216 907 E HN 0.245 nan 8.360 nan 0.000 0.434 908 R N 0.984 121.525 120.500 0.068 0.000 2.831 908 R HA 0.461 4.801 4.340 -0.000 0.000 0.266 908 R C -0.411 175.767 176.300 -0.204 0.000 1.051 908 R CA -1.132 54.962 56.100 -0.011 0.000 0.943 908 R CB 0.778 31.186 30.300 0.179 0.000 1.228 908 R HN 0.479 nan 8.270 nan 0.000 0.467 909 L N 4.015 124.861 121.223 -0.628 0.000 2.593 909 L HA -0.002 4.338 4.340 -0.000 0.000 0.287 909 L C -1.478 175.338 176.870 -0.091 0.000 1.243 909 L CA -0.534 53.799 54.840 -0.845 0.000 0.890 909 L CB 0.012 41.141 42.059 -1.550 0.000 1.134 909 L HN 0.259 nan 8.230 nan 0.000 0.502 910 P HA -0.028 nan 4.420 nan 0.000 0.274 910 P C -1.118 176.270 177.300 0.145 0.000 1.246 910 P CA -0.588 62.580 63.100 0.114 0.000 0.795 910 P CB 0.607 32.344 31.700 0.062 0.000 1.006 911 Q N 1.398 120.937 119.800 -0.434 0.000 2.271 911 Q HA 0.166 4.506 4.340 -0.000 0.000 0.273 911 Q C -1.989 173.841 176.000 -0.282 0.000 1.051 911 Q CA -1.539 53.706 55.803 -0.930 0.000 0.901 911 Q CB -0.201 27.851 28.738 -1.144 0.000 1.174 911 Q HN 0.267 nan 8.270 nan 0.000 0.385 912 P HA 0.047 nan 4.420 nan 0.000 0.268 912 P C -2.271 174.965 177.300 -0.108 0.000 1.204 912 P CA -0.988 62.016 63.100 -0.159 0.000 0.768 912 P CB 0.619 32.185 31.700 -0.223 0.000 0.842 913 P HA -0.162 nan 4.420 nan 0.000 0.216 913 P C 1.198 178.494 177.300 -0.007 0.000 1.153 913 P CA 1.287 64.370 63.100 -0.029 0.000 0.858 913 P CB -0.397 31.303 31.700 -0.001 0.000 0.789 914 I N -4.635 115.941 120.570 0.009 0.000 3.334 914 I HA 0.013 4.183 4.170 -0.000 0.000 0.282 914 I C -0.015 176.116 176.117 0.023 0.000 1.313 914 I CA 0.294 61.614 61.300 0.034 0.000 1.396 914 I CB -1.073 36.971 38.000 0.073 0.000 1.054 914 I HN -0.184 nan 8.210 nan 0.000 0.495 915 C N 3.538 122.845 119.300 0.011 0.000 2.256 915 C HA 0.358 4.818 4.460 -0.000 0.000 0.333 915 C C 1.364 176.396 174.990 0.070 0.000 1.183 915 C CA -0.618 58.433 59.018 0.054 0.000 1.692 915 C CB -0.538 27.251 27.740 0.081 0.000 2.274 915 C HN 0.543 nan 8.230 nan 0.000 0.509 916 T N 0.671 115.276 114.554 0.086 0.000 2.932 916 T HA 0.088 4.438 4.350 -0.000 0.000 0.312 916 T C 1.301 176.069 174.700 0.114 0.000 1.071 916 T CA -0.426 61.721 62.100 0.080 0.000 1.128 916 T CB 0.518 69.432 68.868 0.077 0.000 0.984 916 T HN 0.483 nan 8.240 nan 0.000 0.549 917 I N 1.398 122.027 120.570 0.099 0.000 2.185 917 I HA -0.222 3.948 4.170 -0.000 0.000 0.246 917 I C 1.701 177.878 176.117 0.100 0.000 1.088 917 I CA 1.838 63.214 61.300 0.126 0.000 1.347 917 I CB -0.785 37.267 38.000 0.087 0.000 1.041 917 I HN 0.787 nan 8.210 nan 0.000 0.415 918 D N -0.514 119.938 120.400 0.086 0.000 2.203 918 D HA -0.192 4.447 4.640 -0.000 0.000 0.199 918 D C 2.262 178.549 176.300 -0.022 0.000 0.997 918 D CA 1.670 55.698 54.000 0.047 0.000 0.863 918 D CB -0.172 40.714 40.800 0.144 0.000 0.928 918 D HN 0.334 nan 8.370 nan 0.000 0.458 919 V N -0.455 119.481 119.914 0.036 0.000 2.426 919 V HA -0.161 3.959 4.120 -0.000 0.000 0.242 919 V C 1.762 177.885 176.094 0.049 0.000 1.036 919 V CA 0.799 63.099 62.300 0.000 0.000 1.044 919 V CB -0.515 31.359 31.823 0.085 0.000 0.688 919 V HN 0.224 nan 8.190 nan 0.000 0.462 920 Y N -0.169 120.130 120.300 -0.002 0.000 2.651 920 Y HA -0.190 4.360 4.550 -0.000 0.000 0.293 920 Y C 2.146 177.998 175.900 -0.079 0.000 1.151 920 Y CA 1.203 59.301 58.100 -0.003 0.000 1.362 920 Y CB -0.067 38.413 38.460 0.033 0.000 0.973 920 Y HN 0.143 nan 8.280 nan 0.000 0.561 921 M N -0.804 118.650 119.600 -0.245 0.000 2.325 921 M HA -0.004 4.476 4.480 -0.000 0.000 0.265 921 M C 2.169 178.251 176.300 -0.363 0.000 1.094 921 M CA 0.862 55.948 55.300 -0.356 0.000 1.161 921 M CB -0.869 31.614 32.600 -0.196 0.000 1.358 921 M HN 0.289 nan 8.290 nan 0.000 0.446 922 I N 0.218 120.633 120.570 -0.258 0.000 2.399 922 I HA -0.348 3.822 4.170 -0.000 0.000 0.254 922 I C 2.225 178.181 176.117 -0.269 0.000 1.146 922 I CA 1.104 62.272 61.300 -0.220 0.000 1.412 922 I CB -0.239 37.655 38.000 -0.177 0.000 1.076 922 I HN 0.302 nan 8.210 nan 0.000 0.432 923 M N -0.449 118.918 119.600 -0.388 0.000 2.094 923 M HA -0.116 4.364 4.480 -0.000 0.000 0.256 923 M C 2.396 177.837 176.300 -1.433 0.000 1.096 923 M CA 1.232 56.104 55.300 -0.712 0.000 1.133 923 M CB -0.737 31.544 32.600 -0.531 0.000 1.284 923 M HN -0.075 nan 8.290 nan 0.000 0.424 924 V N 1.358 120.445 119.914 -1.378 0.000 2.418 924 V HA -0.331 3.789 4.120 -0.000 0.000 0.258 924 V C 2.264 177.881 176.094 -0.794 0.000 1.088 924 V CA 1.930 63.546 62.300 -1.140 0.000 1.091 924 V CB -0.981 30.376 31.823 -0.776 0.000 0.669 924 V HN 0.446 nan 8.190 nan 0.000 0.461 925 K N -1.154 118.867 120.400 -0.632 0.000 2.211 925 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 925 K C 1.996 178.361 176.600 -0.392 0.000 1.050 925 K CA 1.522 57.570 56.287 -0.399 0.000 0.945 925 K CB -0.322 32.003 32.500 -0.291 0.000 0.732 925 K HN 0.517 nan 8.250 nan 0.000 0.451 926 C N -0.047 118.891 119.300 -0.602 0.000 2.472 926 C HA -0.021 4.439 4.460 -0.000 0.000 0.278 926 C C 0.931 175.730 174.990 -0.317 0.000 1.447 926 C CA -0.220 58.553 59.018 -0.408 0.000 1.773 926 C CB -0.795 26.720 27.740 -0.375 0.000 1.793 926 C HN 0.541 nan 8.230 nan 0.000 0.544 927 W N 0.077 121.051 121.300 -0.543 0.000 2.937 927 W HA 0.488 5.148 4.660 -0.000 0.000 0.435 927 W C 0.214 176.473 176.519 -0.433 0.000 0.912 927 W CA -1.451 55.252 57.345 -1.071 0.000 2.209 927 W CB -1.397 27.262 29.460 -1.335 0.000 1.144 927 W HN 0.256 nan 8.180 nan 0.000 0.762 928 M N 0.510 120.111 119.600 0.001 0.000 2.228 928 M HA 0.078 4.558 4.480 -0.000 0.000 0.326 928 M C 1.636 178.077 176.300 0.235 0.000 1.122 928 M CA -0.241 55.106 55.300 0.078 0.000 1.161 928 M CB 1.311 33.924 32.600 0.023 0.000 1.437 928 M HN -0.244 nan 8.290 nan 0.000 0.465 929 I N 0.123 120.810 120.570 0.196 0.000 2.099 929 I HA -0.190 3.980 4.170 -0.000 0.000 0.239 929 I C 1.056 177.279 176.117 0.176 0.000 1.066 929 I CA 1.402 62.828 61.300 0.210 0.000 1.324 929 I CB -1.002 37.080 38.000 0.135 0.000 1.037 929 I HN 0.664 nan 8.210 nan 0.000 0.401 930 D N 1.622 122.095 120.400 0.121 0.000 2.363 930 D HA 0.126 4.766 4.640 -0.000 0.000 0.263 930 D C 1.190 177.559 176.300 0.114 0.000 1.258 930 D CA 0.452 54.510 54.000 0.097 0.000 0.907 930 D CB 1.351 42.190 40.800 0.064 0.000 1.107 930 D HN 0.208 nan 8.370 nan 0.000 0.495 931 A N 4.681 127.575 122.820 0.123 0.000 1.948 931 A HA -0.222 4.097 4.320 -0.000 0.000 0.220 931 A C 1.764 179.410 177.584 0.104 0.000 1.177 931 A CA 1.461 53.580 52.037 0.137 0.000 0.636 931 A CB -0.124 18.948 19.000 0.120 0.000 0.815 931 A HN 0.672 nan 8.150 nan 0.000 0.449 932 D N -0.495 119.951 120.400 0.077 0.000 2.224 932 D HA -0.036 4.603 4.640 -0.000 0.000 0.205 932 D C 1.906 178.225 176.300 0.033 0.000 0.965 932 D CA 1.198 55.231 54.000 0.055 0.000 0.852 932 D CB -0.065 40.763 40.800 0.046 0.000 0.947 932 D HN 0.391 nan 8.370 nan 0.000 0.494 933 S N 0.509 116.230 115.700 0.035 0.000 2.474 933 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 933 S C 0.949 175.542 174.600 -0.011 0.000 0.997 933 S CA 0.414 58.621 58.200 0.011 0.000 0.949 933 S CB 0.206 63.416 63.200 0.017 0.000 0.766 933 S HN 0.233 nan 8.310 nan 0.000 0.517 934 R N 1.413 121.915 120.500 0.003 0.000 2.707 934 R HA 0.279 4.619 4.340 -0.000 0.000 0.270 934 R C -2.614 173.639 176.300 -0.078 0.000 1.083 934 R CA -1.628 54.449 56.100 -0.038 0.000 1.182 934 R CB -0.392 29.916 30.300 0.013 0.000 1.084 934 R HN 0.046 nan 8.270 nan 0.000 0.528 935 P HA -0.004 nan 4.420 nan 0.000 0.271 935 P C -0.821 176.350 177.300 -0.215 0.000 1.233 935 P CA 0.163 63.163 63.100 -0.168 0.000 0.789 935 P CB 0.581 32.160 31.700 -0.200 0.000 0.951 936 K N 0.540 120.822 120.400 -0.195 0.000 2.156 936 K HA 0.327 4.647 4.320 -0.000 0.000 0.250 936 K C 0.854 177.294 176.600 -0.266 0.000 0.955 936 K CA -0.526 55.648 56.287 -0.190 0.000 0.855 936 K CB 0.625 33.088 32.500 -0.063 0.000 1.101 936 K HN 0.274 nan 8.250 nan 0.000 0.434 937 F N 1.659 121.550 119.950 -0.099 0.000 2.120 937 F HA -0.246 4.281 4.527 -0.000 0.000 0.300 937 F C 2.447 178.183 175.800 -0.105 0.000 1.095 937 F CA 1.621 59.534 58.000 -0.145 0.000 1.249 937 F CB -0.281 38.647 39.000 -0.121 0.000 0.995 937 F HN 0.601 nan 8.300 nan 0.000 0.480 938 R N 0.771 121.321 120.500 0.082 0.000 2.091 938 R HA -0.184 4.155 4.340 -0.000 0.000 0.238 938 R C 1.732 178.033 176.300 0.001 0.000 1.136 938 R CA 2.016 58.138 56.100 0.037 0.000 0.959 938 R CB -1.074 29.237 30.300 0.019 0.000 0.856 938 R HN 0.304 nan 8.270 nan 0.000 0.437 939 E N 1.226 121.405 120.200 -0.035 0.000 2.051 939 E HA -0.137 4.212 4.350 -0.000 0.000 0.192 939 E C 2.192 178.768 176.600 -0.041 0.000 0.991 939 E CA 1.562 57.931 56.400 -0.052 0.000 0.799 939 E CB -0.204 29.449 29.700 -0.079 0.000 0.748 939 E HN 0.339 nan 8.360 nan 0.000 0.449 940 L N 0.899 122.092 121.223 -0.050 0.000 2.083 940 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 940 L C 2.498 179.485 176.870 0.196 0.000 1.083 940 L CA 0.808 55.692 54.840 0.072 0.000 0.752 940 L CB -0.495 41.529 42.059 -0.059 0.000 0.899 940 L HN 0.191 nan 8.230 nan 0.000 0.433 941 I N 0.183 120.808 120.570 0.092 0.000 2.087 941 I HA -0.385 3.785 4.170 -0.000 0.000 0.240 941 I C 2.498 178.671 176.117 0.092 0.000 1.054 941 I CA 1.894 63.253 61.300 0.098 0.000 1.311 941 I CB -0.296 37.735 38.000 0.051 0.000 1.024 941 I HN 0.184 nan 8.210 nan 0.000 0.402 942 I N 0.305 120.896 120.570 0.035 0.000 2.113 942 I HA -0.310 3.860 4.170 -0.000 0.000 0.238 942 I C 2.584 178.681 176.117 -0.035 0.000 1.070 942 I CA 1.481 62.780 61.300 -0.002 0.000 1.332 942 I CB -0.457 37.528 38.000 -0.025 0.000 1.044 942 I HN 0.213 nan 8.210 nan 0.000 0.402 943 E N 0.795 120.949 120.200 -0.077 0.000 2.208 943 E HA -0.256 4.094 4.350 -0.000 0.000 0.202 943 E C 1.835 178.222 176.600 -0.355 0.000 1.014 943 E CA 1.921 58.186 56.400 -0.225 0.000 0.819 943 E CB -0.185 29.347 29.700 -0.279 0.000 0.735 943 E HN 0.441 nan 8.360 nan 0.000 0.469 944 F N -0.925 118.969 119.950 -0.094 0.000 2.374 944 F HA 0.101 4.628 4.527 -0.000 0.000 0.291 944 F C 2.509 178.261 175.800 -0.081 0.000 1.084 944 F CA 0.785 58.736 58.000 -0.081 0.000 1.413 944 F CB -0.261 38.737 39.000 -0.003 0.000 1.099 944 F HN -0.110 nan 8.300 nan 0.000 0.534 945 S N 0.082 115.843 115.700 0.102 0.000 2.419 945 S HA -0.236 4.234 4.470 -0.000 0.000 0.235 945 S C 2.012 176.603 174.600 -0.015 0.000 1.019 945 S CA 1.326 59.547 58.200 0.036 0.000 0.982 945 S CB -0.292 62.919 63.200 0.019 0.000 0.789 945 S HN 0.327 nan 8.310 nan 0.000 0.490 946 K N 1.122 121.482 120.400 -0.066 0.000 1.984 946 K HA -0.021 4.299 4.320 -0.000 0.000 0.209 946 K C 2.161 178.700 176.600 -0.102 0.000 1.046 946 K CA 1.286 57.517 56.287 -0.094 0.000 0.934 946 K CB -0.232 32.176 32.500 -0.153 0.000 0.717 946 K HN 0.259 nan 8.250 nan 0.000 0.438 947 M N 0.812 120.269 119.600 -0.239 0.000 2.080 947 M HA -0.108 4.372 4.480 -0.000 0.000 0.260 947 M C 1.959 178.276 176.300 0.028 0.000 1.068 947 M CA 1.644 56.801 55.300 -0.239 0.000 1.109 947 M CB -0.353 31.928 32.600 -0.533 0.000 1.342 947 M HN 0.248 nan 8.290 nan 0.000 0.405 948 A N 0.015 122.843 122.820 0.013 0.000 2.121 948 A HA -0.109 4.211 4.320 -0.000 0.000 0.204 948 A C 1.889 179.476 177.584 0.004 0.000 1.365 948 A CA 0.984 53.033 52.037 0.020 0.000 1.070 948 A CB -1.015 17.994 19.000 0.015 0.000 0.756 948 A HN 0.539 nan 8.150 nan 0.000 0.521 949 R N -0.943 119.574 120.500 0.028 0.000 2.469 949 R HA 0.085 4.425 4.340 -0.000 0.000 0.250 949 R C -0.706 175.615 176.300 0.036 0.000 0.909 949 R CA 0.375 56.486 56.100 0.018 0.000 1.050 949 R CB 0.708 31.017 30.300 0.015 0.000 1.256 949 R HN 0.335 nan 8.270 nan 0.000 0.550 950 D N 0.595 121.043 120.400 0.081 0.000 3.449 950 D HA 0.080 4.720 4.640 -0.000 0.000 0.262 950 D C -2.107 174.265 176.300 0.120 0.000 1.343 950 D CA -1.056 52.987 54.000 0.072 0.000 0.787 950 D CB 1.456 42.299 40.800 0.072 0.000 1.412 950 D HN 0.012 nan 8.370 nan 0.000 0.652 951 P HA -0.217 nan 4.420 nan 0.000 0.214 951 P C 1.249 178.589 177.300 0.068 0.000 1.163 951 P CA 1.142 64.308 63.100 0.110 0.000 0.889 951 P CB 0.331 32.053 31.700 0.037 0.000 0.790 952 Q N -0.747 119.058 119.800 0.009 0.000 2.522 952 Q HA -0.141 4.199 4.340 -0.000 0.000 0.216 952 Q C 2.288 178.234 176.000 -0.090 0.000 0.986 952 Q CA 0.773 56.562 55.803 -0.023 0.000 0.901 952 Q CB -0.479 28.244 28.738 -0.025 0.000 0.954 952 Q HN 0.313 nan 8.270 nan 0.000 0.502 953 R N -0.815 119.577 120.500 -0.181 0.000 2.280 953 R HA -0.014 4.326 4.340 -0.000 0.000 0.195 953 R C 0.480 176.340 176.300 -0.732 0.000 0.935 953 R CA 0.531 56.363 56.100 -0.446 0.000 1.033 953 R CB 0.475 30.437 30.300 -0.563 0.000 0.964 953 R HN 0.274 nan 8.270 nan 0.000 0.489 954 Y N -1.323 118.968 120.300 -0.015 0.000 2.423 954 Y HA 0.323 4.873 4.550 -0.000 0.000 0.257 954 Y C -0.101 175.800 175.900 0.001 0.000 1.087 954 Y CA -0.373 57.718 58.100 -0.015 0.000 1.258 954 Y CB 1.206 39.648 38.460 -0.030 0.000 1.237 954 Y HN -0.159 nan 8.280 nan 0.000 0.517 955 L N 1.212 122.497 121.223 0.102 0.000 2.404 955 L HA 0.505 4.845 4.340 -0.000 0.000 0.272 955 L C -1.221 175.675 176.870 0.042 0.000 0.980 955 L CA -0.823 54.063 54.840 0.076 0.000 0.836 955 L CB 2.393 44.502 42.059 0.083 0.000 1.238 955 L HN -0.290 nan 8.230 nan 0.000 0.408 956 V N 5.475 125.412 119.914 0.037 0.000 2.304 956 V HA 0.438 4.558 4.120 -0.000 0.000 0.269 956 V C 0.170 176.296 176.094 0.053 0.000 1.036 956 V CA -0.050 62.267 62.300 0.029 0.000 0.840 956 V CB 1.021 32.852 31.823 0.012 0.000 1.036 956 V HN 0.495 nan 8.190 nan 0.000 0.466 957 I N 3.297 123.905 120.570 0.063 0.000 2.740 957 I HA 0.426 4.596 4.170 -0.000 0.000 0.303 957 I C -0.132 176.015 176.117 0.051 0.000 1.044 957 I CA -1.041 60.312 61.300 0.088 0.000 1.064 957 I CB 2.123 40.209 38.000 0.144 0.000 1.249 957 I HN 0.351 nan 8.210 nan 0.000 0.433 958 Q N 2.710 122.531 119.800 0.036 0.000 2.274 958 Q HA 0.115 4.455 4.340 -0.000 0.000 0.280 958 Q C 0.927 176.935 176.000 0.013 0.000 1.047 958 Q CA 0.516 56.328 55.803 0.015 0.000 0.907 958 Q CB 0.594 29.331 28.738 -0.001 0.000 1.171 958 Q HN 0.975 nan 8.270 nan 0.000 0.381 959 G N 3.869 112.676 108.800 0.011 0.000 2.379 959 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.297 959 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.297 959 G C 0.863 175.775 174.900 0.020 0.000 1.004 959 G CA 0.573 45.679 45.100 0.011 0.000 0.921 959 G HN 0.794 nan 8.290 nan 0.000 0.511 960 D N -0.041 120.375 120.400 0.027 0.000 2.218 960 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 960 D C 2.043 178.366 176.300 0.037 0.000 1.007 960 D CA 1.959 55.982 54.000 0.039 0.000 0.879 960 D CB 0.220 41.041 40.800 0.035 0.000 0.918 960 D HN 0.763 nan 8.370 nan 0.000 0.449 961 E N -0.478 119.737 120.200 0.025 0.000 2.033 961 E HA -0.004 4.346 4.350 -0.000 0.000 0.189 961 E C 1.960 178.576 176.600 0.028 0.000 0.979 961 E CA 1.157 57.571 56.400 0.024 0.000 0.802 961 E CB -0.466 29.242 29.700 0.014 0.000 0.763 961 E HN 0.173 nan 8.360 nan 0.000 0.449 962 R N 1.633 122.146 120.500 0.022 0.000 5.010 962 R HA 0.143 4.483 4.340 -0.000 0.000 0.175 962 R C -0.027 176.288 176.300 0.026 0.000 2.216 962 R CA 0.686 56.798 56.100 0.021 0.000 1.778 962 R CB -1.629 28.679 30.300 0.013 0.000 1.310 962 R HN 0.164 nan 8.270 nan 0.000 0.814 963 M N -0.357 119.265 119.600 0.037 0.000 2.446 963 M HA 0.598 5.078 4.480 -0.000 0.000 0.294 963 M C -0.406 175.928 176.300 0.057 0.000 1.158 963 M CA -0.702 54.625 55.300 0.044 0.000 0.899 963 M CB 2.564 35.195 32.600 0.052 0.000 1.687 963 M HN 0.565 nan 8.290 nan 0.000 0.455 964 H N 1.684 120.783 119.070 0.048 0.000 2.894 964 H HA 0.885 5.441 4.556 -0.000 0.000 0.367 964 H C -2.192 173.152 175.328 0.027 0.000 1.144 964 H CA -0.811 55.270 56.048 0.054 0.000 1.180 964 H CB 1.775 31.565 29.762 0.047 0.000 1.758 964 H HN 0.785 nan 8.280 nan 0.000 0.541 965 L N 3.222 124.452 121.223 0.012 0.000 2.365 965 L HA 0.493 4.833 4.340 -0.000 0.000 0.273 965 L C -1.584 175.277 176.870 -0.015 0.000 1.000 965 L CA -1.698 53.108 54.840 -0.057 0.000 0.819 965 L CB 1.825 43.737 42.059 -0.245 0.000 1.284 965 L HN 0.752 nan 8.230 nan 0.000 0.418 986 V N 1.952 121.858 119.914 -0.013 0.000 2.334 986 V HA 0.633 4.753 4.120 -0.000 0.000 0.267 986 V C 0.160 176.245 176.094 -0.015 0.000 1.040 986 V CA -0.628 61.660 62.300 -0.019 0.000 0.866 986 V CB 0.793 32.608 31.823 -0.014 0.000 1.019 986 V HN 0.405 nan 8.190 nan 0.000 0.468 987 V N 3.487 123.386 119.914 -0.024 0.000 2.715 987 V HA 0.446 4.566 4.120 -0.000 0.000 0.310 987 V C 0.085 176.167 176.094 -0.020 0.000 1.054 987 V CA -0.811 61.484 62.300 -0.008 0.000 0.928 987 V CB 2.225 34.062 31.823 0.022 0.000 1.007 987 V HN 0.741 nan 8.190 nan 0.000 0.437 988 D N 1.376 121.778 120.400 0.003 0.000 2.360 988 D HA 0.314 4.954 4.640 -0.000 0.000 0.242 988 D C 0.988 177.297 176.300 0.014 0.000 1.184 988 D CA 0.509 54.513 54.000 0.006 0.000 0.930 988 D CB 2.078 42.889 40.800 0.018 0.000 1.161 988 D HN 0.617 nan 8.370 nan 0.000 0.447 989 A N 2.083 124.914 122.820 0.019 0.000 1.933 989 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 989 A C 1.672 179.312 177.584 0.092 0.000 1.175 989 A CA 1.367 53.430 52.037 0.044 0.000 0.628 989 A CB -0.143 18.899 19.000 0.069 0.000 0.814 989 A HN 0.574 nan 8.150 nan 0.000 0.444 990 D N -0.490 119.952 120.400 0.070 0.000 2.084 990 D HA -0.069 4.571 4.640 -0.000 0.000 0.194 990 D C 2.158 178.501 176.300 0.072 0.000 0.990 990 D CA 1.864 55.905 54.000 0.068 0.000 0.826 990 D CB -0.326 40.502 40.800 0.047 0.000 0.971 990 D HN 0.611 nan 8.370 nan 0.000 0.453 991 E N 0.079 120.318 120.200 0.065 0.000 2.515 991 E HA -0.162 4.188 4.350 -0.000 0.000 0.201 991 E C 1.534 178.173 176.600 0.066 0.000 1.071 991 E CA 0.521 56.951 56.400 0.051 0.000 0.880 991 E CB -0.951 28.772 29.700 0.039 0.000 0.828 991 E HN 0.531 nan 8.360 nan 0.000 0.540 992 Y N -0.280 119.993 120.300 -0.045 0.000 2.266 992 Y HA 0.282 4.832 4.550 -0.000 0.000 0.294 992 Y C 1.617 177.485 175.900 -0.053 0.000 1.127 992 Y CA 0.683 58.738 58.100 -0.075 0.000 1.140 992 Y CB 0.433 38.809 38.460 -0.140 0.000 1.071 992 Y HN 0.116 nan 8.280 nan 0.000 0.525 993 L N 2.035 123.327 121.223 0.114 0.000 2.862 993 L HA 0.230 4.570 4.340 -0.000 0.000 0.240 993 L C -0.657 176.211 176.870 -0.004 0.000 1.283 993 L CA 0.105 54.969 54.840 0.040 0.000 1.117 993 L CB -0.621 41.552 42.059 0.189 0.000 1.444 993 L HN 0.242 nan 8.230 nan 0.000 0.456 994 I N 0.000 120.543 120.570 -0.045 0.000 2.984 994 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 994 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 994 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 994 I HN 0.000 nan 8.210 nan 0.000 0.494