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 2ivs_1_A DATA FIRST_RESID 713 DATA SEQUENCE EDPKWEFPRK NLVLGKTLGE GEFGKVVKAT AFHLKGRAGY TTVAVKMLKE DATA SEQUENCE NASPSELRDL LSEFNVLKQV NHPHVIKLYG ACSQDGPLLL IVEYAKYGSL DATA SEQUENCE RGFLRESRKV GPGYLXXXXX XXXXXXXXXX XRALTMGDLI SFAWQISQGM DATA SEQUENCE QYLAEMKLVH RDLAARNILV AEGRKMKISD FGLSRDVYEE DSYVKRSQGR DATA SEQUENCE IPVKWMAIES LFDHIYTTQS DVWSFGVLLW EIVTLGGNPY PGIPPERLFN DATA SEQUENCE LLKTGHRMER PDNCSEEMYR LMLQCWKQEP DKRPVFADIS KDLEKMMVKR 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 713 E HA 0.000 nan 4.350 nan 0.000 0.291 713 E C 0.000 176.665 176.600 0.109 0.000 1.382 713 E CA 0.000 56.425 56.400 0.042 0.000 0.976 713 E CB 0.000 29.715 29.700 0.025 0.000 0.812 714 D N 1.610 122.128 120.400 0.197 0.000 2.303 714 D HA 0.443 6.997 4.640 3.191 0.000 0.236 714 D C -1.815 174.616 176.300 0.219 0.000 1.068 714 D CA -2.208 51.948 54.000 0.260 0.000 0.830 714 D CB 2.300 43.384 40.800 0.472 0.000 1.109 714 D HN 0.072 nan 8.370 nan 0.000 0.496 715 P HA -0.097 nan 4.420 nan 0.000 0.219 715 P C 1.013 178.311 177.300 -0.004 0.000 1.146 715 P CA 1.509 64.644 63.100 0.058 0.000 0.808 715 P CB 0.207 31.923 31.700 0.027 0.000 0.779 716 K N -1.808 118.552 120.400 -0.066 0.000 2.439 716 K HA -0.072 6.163 4.320 3.191 0.000 0.197 716 K C 1.454 177.694 176.600 -0.600 0.000 1.041 716 K CA 1.151 57.212 56.287 -0.376 0.000 0.970 716 K CB -1.654 30.545 32.500 -0.501 0.000 0.773 716 K HN 0.353 nan 8.250 nan 0.000 0.479 717 W N -0.908 120.481 121.300 0.148 0.000 2.701 717 W HA 0.278 6.848 4.660 3.183 0.000 0.254 717 W C 0.382 177.028 176.519 0.213 0.000 1.017 717 W CA -0.517 56.953 57.345 0.208 0.000 1.326 717 W CB 0.807 30.474 29.460 0.345 0.000 0.881 717 W HN 0.160 nan 8.180 nan 0.000 0.647 718 E N 1.637 122.045 120.200 0.346 0.000 2.415 718 E HA 0.117 6.382 4.350 3.191 0.000 0.263 718 E C -1.101 175.667 176.600 0.281 0.000 0.995 718 E CA 0.099 56.653 56.400 0.257 0.000 0.915 718 E CB 0.210 30.001 29.700 0.152 0.000 0.951 718 E HN -0.043 nan 8.360 nan 0.000 0.449 719 F N 5.453 125.469 119.950 0.111 0.000 2.520 719 F HA 0.508 6.963 4.527 3.213 0.000 0.322 719 F C -2.259 173.587 175.800 0.077 0.000 1.103 719 F CA -2.813 55.244 58.000 0.095 0.000 0.926 719 F CB 1.627 40.701 39.000 0.122 0.000 1.154 719 F HN 0.398 nan 8.300 nan 0.000 0.453 720 P HA 0.104 nan 4.420 nan 0.000 0.261 720 P C 0.221 177.358 177.300 -0.271 0.000 1.203 720 P CA 0.122 62.981 63.100 -0.401 0.000 0.767 720 P CB 0.683 32.117 31.700 -0.442 0.000 0.785 721 R N 6.159 126.630 120.500 -0.049 0.000 2.117 721 R HA -0.204 6.051 4.340 3.191 0.000 0.243 721 R C 1.766 178.091 176.300 0.042 0.000 1.143 721 R CA 2.043 58.174 56.100 0.051 0.000 0.968 721 R CB -0.621 29.708 30.300 0.047 0.000 0.863 721 R HN 0.460 nan 8.270 nan 0.000 0.444 722 K N -1.074 119.315 120.400 -0.018 0.000 2.362 722 K HA -0.040 6.195 4.320 3.191 0.000 0.200 722 K C 0.622 177.236 176.600 0.023 0.000 1.046 722 K CA 1.494 57.779 56.287 -0.003 0.000 0.952 722 K CB -0.044 32.437 32.500 -0.032 0.000 0.753 722 K HN 0.065 nan 8.250 nan 0.000 0.466 723 N N 0.585 119.287 118.700 0.005 0.000 2.336 723 N HA 0.077 6.732 4.740 3.191 0.000 0.189 723 N C -0.711 175.056 175.510 0.429 0.000 1.113 723 N CA 0.058 53.192 53.050 0.139 0.000 0.858 723 N CB 0.225 38.666 38.487 -0.076 0.000 0.970 723 N HN 0.176 nan 8.380 nan 0.000 0.471 724 L N 0.527 121.980 121.223 0.383 0.000 2.329 724 L HA 0.537 6.791 4.340 3.191 0.000 0.279 724 L C -0.977 176.031 176.870 0.231 0.000 1.014 724 L CA -0.698 54.377 54.840 0.391 0.000 0.814 724 L CB 1.840 44.139 42.059 0.400 0.000 1.257 724 L HN -0.288 nan 8.230 nan 0.000 0.424 725 V N 6.061 126.091 119.914 0.193 0.000 2.483 725 V HA 0.438 6.472 4.120 3.191 0.000 0.297 725 V C -0.209 175.924 176.094 0.066 0.000 1.027 725 V CA -0.616 61.749 62.300 0.109 0.000 0.855 725 V CB 1.685 33.553 31.823 0.075 0.000 0.995 725 V HN 0.605 nan 8.190 nan 0.000 0.424 726 L N 4.049 125.300 121.223 0.047 0.000 2.334 726 L HA 0.789 7.043 4.340 3.191 0.000 0.277 726 L C 0.990 177.863 176.870 0.005 0.000 1.075 726 L CA 0.086 54.944 54.840 0.030 0.000 0.804 726 L CB 1.369 43.450 42.059 0.036 0.000 1.174 726 L HN 0.786 nan 8.230 nan 0.000 0.438 727 G N 1.899 110.694 108.800 -0.007 0.000 3.247 727 G HA2 0.330 6.205 3.960 3.191 0.000 0.163 727 G HA3 0.330 6.205 3.960 3.191 0.000 0.163 727 G C -0.807 174.087 174.900 -0.011 0.000 1.206 727 G CA -0.601 44.487 45.100 -0.020 0.000 0.918 727 G HN 0.626 nan 8.290 nan 0.000 0.625 728 K N -0.195 120.196 120.400 -0.014 0.000 2.258 728 K HA 0.380 6.615 4.320 3.191 0.000 0.264 728 K C -0.680 175.924 176.600 0.007 0.000 1.007 728 K CA -0.045 56.240 56.287 -0.003 0.000 0.941 728 K CB 0.635 33.133 32.500 -0.002 0.000 0.966 728 K HN 0.151 nan 8.250 nan 0.000 0.480 729 T N 3.337 117.896 114.554 0.009 0.000 2.779 729 T HA 0.127 6.391 4.350 3.191 0.000 0.296 729 T C 1.154 175.864 174.700 0.017 0.000 0.938 729 T CA -0.419 61.687 62.100 0.010 0.000 1.119 729 T CB 0.317 69.187 68.868 0.004 0.000 0.891 729 T HN 0.519 nan 8.240 nan 0.000 0.526 730 L N 2.611 123.850 121.223 0.025 0.000 2.270 730 L HA 0.326 6.581 4.340 3.191 0.000 0.210 730 L C 1.480 178.358 176.870 0.015 0.000 1.104 730 L CA 0.292 55.154 54.840 0.037 0.000 0.804 730 L CB -0.227 41.872 42.059 0.066 0.000 0.937 730 L HN 0.865 nan 8.230 nan 0.000 0.450 731 G N -0.613 108.184 108.800 -0.005 0.000 2.343 731 G HA2 0.144 6.019 3.960 3.191 0.000 0.289 731 G HA3 0.144 6.019 3.960 3.191 0.000 0.289 731 G C -1.714 173.156 174.900 -0.050 0.000 1.295 731 G CA -0.806 44.281 45.100 -0.022 0.000 0.869 731 G HN -0.029 nan 8.290 nan 0.000 0.522 732 E N -0.631 119.531 120.200 -0.064 0.000 2.187 732 E HA 0.578 6.842 4.350 3.191 0.000 0.268 732 E C 0.519 177.039 176.600 -0.133 0.000 0.896 732 E CA -0.368 55.972 56.400 -0.100 0.000 0.766 732 E CB 2.170 31.826 29.700 -0.073 0.000 1.142 732 E HN 0.742 nan 8.360 nan 0.000 0.408 733 G N 0.923 109.591 108.800 -0.220 0.000 2.945 733 G HA2 -0.020 5.854 3.960 3.191 0.000 0.156 733 G HA3 -0.020 5.854 3.960 3.191 0.000 0.156 733 G C 0.621 175.385 174.900 -0.227 0.000 1.375 733 G CA -0.165 44.790 45.100 -0.243 0.000 1.039 733 G HN 0.516 nan 8.290 nan 0.000 0.586 734 E N -0.429 119.636 120.200 -0.226 0.000 2.150 734 E HA -0.045 6.220 4.350 3.191 0.000 0.193 734 E C 1.827 178.432 176.600 0.009 0.000 0.985 734 E CA 1.199 57.553 56.400 -0.077 0.000 0.814 734 E CB -0.043 29.669 29.700 0.021 0.000 0.752 734 E HN 0.473 nan 8.360 nan 0.000 0.466 735 F N -3.093 116.838 119.950 -0.030 0.000 2.831 735 F HA 0.547 6.988 4.527 3.190 0.000 0.334 735 F C 0.726 176.518 175.800 -0.014 0.000 1.071 735 F CA -0.012 57.974 58.000 -0.023 0.000 1.172 735 F CB 0.376 39.362 39.000 -0.025 0.000 1.054 735 F HN -0.031 nan 8.300 nan 0.000 0.572 736 G N 1.336 109.952 108.800 -0.307 0.000 2.694 736 G HA2 0.453 6.328 3.960 3.191 0.000 0.246 736 G HA3 0.453 6.328 3.960 3.191 0.000 0.246 736 G C -1.809 172.973 174.900 -0.197 0.000 1.205 736 G CA -0.814 44.203 45.100 -0.138 0.000 0.891 736 G HN 0.246 nan 8.290 nan 0.000 0.515 737 K N -0.758 119.569 120.400 -0.122 0.000 2.328 737 K HA 0.798 7.033 4.320 3.191 0.000 0.246 737 K C -1.453 175.095 176.600 -0.086 0.000 0.955 737 K CA -0.814 55.417 56.287 -0.093 0.000 0.817 737 K CB 2.826 35.304 32.500 -0.037 0.000 1.208 737 K HN 0.300 nan 8.250 nan 0.000 0.432 738 V N 1.768 121.642 119.914 -0.067 0.000 2.495 738 V HA 0.419 6.453 4.120 3.191 0.000 0.298 738 V C -0.474 175.623 176.094 0.006 0.000 1.031 738 V CA -0.865 61.416 62.300 -0.031 0.000 0.871 738 V CB 1.412 33.212 31.823 -0.039 0.000 0.988 738 V HN 0.697 nan 8.190 nan 0.000 0.432 739 V N 2.228 122.158 119.914 0.026 0.000 2.735 739 V HA 0.657 6.691 4.120 3.191 0.000 0.310 739 V C -0.362 175.756 176.094 0.040 0.000 1.061 739 V CA -1.033 61.285 62.300 0.029 0.000 0.913 739 V CB 1.777 33.613 31.823 0.022 0.000 1.005 739 V HN 0.843 nan 8.190 nan 0.000 0.428 740 K N 2.841 123.254 120.400 0.022 0.000 2.350 740 K HA 0.706 6.941 4.320 3.191 0.000 0.279 740 K C -0.100 176.473 176.600 -0.045 0.000 1.027 740 K CA 0.586 56.854 56.287 -0.031 0.000 0.969 740 K CB 0.971 33.416 32.500 -0.091 0.000 0.954 740 K HN 1.277 nan 8.250 nan 0.000 0.474 741 A N 2.161 124.944 122.820 -0.062 0.000 2.567 741 A HA 0.582 6.817 4.320 3.191 0.000 0.289 741 A C -1.209 176.361 177.584 -0.023 0.000 1.177 741 A CA -0.661 51.366 52.037 -0.018 0.000 0.694 741 A CB 1.993 21.015 19.000 0.037 0.000 1.292 741 A HN 0.591 nan 8.150 nan 0.000 0.425 742 T N -0.648 113.931 114.554 0.042 0.000 2.912 742 T HA 0.688 6.953 4.350 3.191 0.000 0.299 742 T C -1.070 173.783 174.700 0.255 0.000 1.052 742 T CA 0.314 62.480 62.100 0.110 0.000 0.996 742 T CB 1.245 70.138 68.868 0.042 0.000 1.070 742 T HN 1.973 nan 8.240 nan 0.000 0.465 743 A N 3.773 126.754 122.820 0.268 0.000 2.330 743 A HA 0.746 6.980 4.320 3.191 0.000 0.313 743 A C -1.157 176.645 177.584 0.363 0.000 1.124 743 A CA -0.620 51.594 52.037 0.294 0.000 0.774 743 A CB 0.683 19.609 19.000 -0.124 0.000 1.198 743 A HN 0.799 nan 8.150 nan 0.000 0.465 744 F N 2.596 122.687 119.950 0.235 0.000 2.411 744 F HA 0.487 6.926 4.527 3.186 0.000 0.350 744 F C 0.927 176.830 175.800 0.172 0.000 1.114 744 F CA 0.590 58.514 58.000 -0.127 0.000 1.135 744 F CB 0.328 39.087 39.000 -0.400 0.000 1.120 744 F HN 0.894 nan 8.300 nan 0.000 0.495 745 H N 3.492 122.222 119.070 -0.566 0.000 2.819 745 H HA -0.202 6.268 4.556 3.190 0.000 0.315 745 H C -1.112 174.216 175.328 0.000 0.000 1.242 745 H CA 0.118 55.932 56.048 -0.389 0.000 1.157 745 H CB -1.410 28.090 29.762 -0.437 0.000 1.451 745 H HN 0.568 nan 8.280 nan 0.000 0.430 746 L N 1.754 122.958 121.223 -0.031 0.000 2.315 746 L HA 0.237 6.492 4.340 3.191 0.000 0.283 746 L C 0.351 177.110 176.870 -0.184 0.000 1.089 746 L CA -0.062 54.748 54.840 -0.051 0.000 0.833 746 L CB 0.414 42.308 42.059 -0.275 0.000 1.170 746 L HN 0.340 nan 8.230 nan 0.000 0.442 747 K N 4.791 125.120 120.400 -0.118 0.000 3.257 747 K HA -0.230 6.004 4.320 3.191 0.000 0.270 747 K C 0.980 177.440 176.600 -0.234 0.000 0.984 747 K CA 0.812 57.002 56.287 -0.161 0.000 0.739 747 K CB -1.995 30.417 32.500 -0.147 0.000 1.351 747 K HN 1.238 nan 8.250 nan 0.000 0.463 748 G N -1.906 106.673 108.800 -0.368 0.000 2.196 748 G HA2 -0.423 5.451 3.960 3.191 0.000 0.268 748 G HA3 -0.423 5.451 3.960 3.191 0.000 0.268 748 G C 0.342 175.062 174.900 -0.299 0.000 0.975 748 G CA 1.238 46.094 45.100 -0.407 0.000 0.648 748 G HN 0.945 nan 8.290 nan 0.000 0.538 749 R N -0.055 120.287 120.500 -0.263 0.000 2.267 749 R HA 0.855 7.110 4.340 3.191 0.000 0.319 749 R C 0.717 176.933 176.300 -0.141 0.000 1.067 749 R CA 0.915 56.912 56.100 -0.172 0.000 0.936 749 R CB 0.304 30.499 30.300 -0.175 0.000 1.006 749 R HN 1.986 nan 8.270 nan 0.000 0.452 750 A N 1.896 124.666 122.820 -0.084 0.000 2.445 750 A HA 0.643 6.878 4.320 3.191 0.000 0.242 750 A C 1.428 178.910 177.584 -0.170 0.000 1.075 750 A CA 0.767 52.751 52.037 -0.089 0.000 0.777 750 A CB -0.341 18.625 19.000 -0.056 0.000 1.013 750 A HN 2.640 nan 8.150 nan 0.000 0.493 751 G N 0.233 108.817 108.800 -0.360 0.000 2.593 751 G HA2 -0.150 5.724 3.960 3.191 0.000 0.237 751 G HA3 -0.150 5.724 3.960 3.191 0.000 0.237 751 G C -0.373 174.363 174.900 -0.272 0.000 1.312 751 G CA 0.204 45.150 45.100 -0.256 0.000 0.896 751 G HN 1.071 nan 8.290 nan 0.000 0.574 752 Y N 0.437 120.806 120.300 0.115 0.000 2.335 752 Y HA 0.614 7.073 4.550 3.182 0.000 0.323 752 Y C 1.158 177.077 175.900 0.032 0.000 1.224 752 Y CA 0.366 58.547 58.100 0.136 0.000 1.241 752 Y CB 2.088 40.651 38.460 0.171 0.000 1.235 752 Y HN 0.559 nan 8.280 nan 0.000 0.492 753 T N 1.579 116.241 114.554 0.180 0.000 2.848 753 T HA 0.256 6.521 4.350 3.191 0.000 0.285 753 T C -0.497 174.240 174.700 0.062 0.000 0.995 753 T CA -0.889 61.245 62.100 0.057 0.000 0.970 753 T CB 0.969 69.793 68.868 -0.073 0.000 0.976 753 T HN 0.490 nan 8.240 nan 0.000 0.441 754 T N 3.465 118.035 114.554 0.028 0.000 2.870 754 T HA 0.497 6.762 4.350 3.191 0.000 0.300 754 T C 0.435 175.148 174.700 0.021 0.000 0.989 754 T CA -0.378 61.697 62.100 -0.043 0.000 1.139 754 T CB 0.225 69.002 68.868 -0.151 0.000 0.920 754 T HN 0.599 nan 8.240 nan 0.000 0.537 755 V N -0.130 119.791 119.914 0.012 0.000 3.182 755 V HA 1.019 7.053 4.120 3.191 0.000 0.308 755 V C -0.635 175.534 176.094 0.125 0.000 1.240 755 V CA -1.605 60.782 62.300 0.145 0.000 1.063 755 V CB 1.641 33.554 31.823 0.150 0.000 1.076 755 V HN 0.966 nan 8.190 nan 0.000 0.446 756 A N 0.627 123.563 122.820 0.194 0.000 2.325 756 A HA 0.923 7.157 4.320 3.191 0.000 0.333 756 A C -0.734 176.913 177.584 0.104 0.000 1.155 756 A CA -0.737 51.397 52.037 0.162 0.000 0.814 756 A CB 1.649 20.765 19.000 0.193 0.000 1.206 756 A HN 1.428 nan 8.150 nan 0.000 0.482 757 V N 2.882 122.845 119.914 0.082 0.000 2.604 757 V HA 0.410 6.444 4.120 3.191 0.000 0.305 757 V C -0.619 175.516 176.094 0.069 0.000 1.043 757 V CA -0.903 61.443 62.300 0.076 0.000 0.888 757 V CB 1.946 33.812 31.823 0.071 0.000 0.995 757 V HN 0.865 nan 8.190 nan 0.000 0.429 758 K N 6.271 126.726 120.400 0.091 0.000 2.159 758 K HA 0.783 7.017 4.320 3.191 0.000 0.266 758 K C -0.547 176.133 176.600 0.133 0.000 0.975 758 K CA -0.317 56.034 56.287 0.106 0.000 0.865 758 K CB 1.986 34.618 32.500 0.221 0.000 1.087 758 K HN 0.884 nan 8.250 nan 0.000 0.446 759 M N 0.484 120.151 119.600 0.112 0.000 2.622 759 M HA 0.481 6.875 4.480 3.191 0.000 0.276 759 M C -1.369 175.004 176.300 0.122 0.000 1.265 759 M CA -1.086 54.282 55.300 0.113 0.000 0.850 759 M CB 1.304 33.944 32.600 0.067 0.000 1.720 759 M HN 0.252 nan 8.290 nan 0.000 0.465 760 L N 2.024 123.314 121.223 0.111 0.000 2.395 760 L HA 0.472 6.726 4.340 3.191 0.000 0.269 760 L C 0.244 177.150 176.870 0.058 0.000 1.133 760 L CA -0.656 54.247 54.840 0.105 0.000 0.812 760 L CB 0.989 43.099 42.059 0.086 0.000 1.125 760 L HN 0.715 nan 8.230 nan 0.000 0.452 761 K N 1.097 121.525 120.400 0.047 0.000 2.149 761 K HA 0.024 6.258 4.320 3.191 0.000 0.245 761 K C 0.578 177.194 176.600 0.027 0.000 1.024 761 K CA -0.445 55.858 56.287 0.028 0.000 0.899 761 K CB 0.709 33.220 32.500 0.017 0.000 1.038 761 K HN 0.407 nan 8.250 nan 0.000 0.496 762 E N 0.847 121.058 120.200 0.019 0.000 2.152 762 E HA -0.109 6.156 4.350 3.191 0.000 0.192 762 E C 0.342 176.952 176.600 0.017 0.000 0.983 762 E CA 1.186 57.596 56.400 0.017 0.000 0.818 762 E CB 0.032 29.740 29.700 0.013 0.000 0.758 762 E HN 0.361 nan 8.360 nan 0.000 0.467 763 N N 0.407 119.117 118.700 0.017 0.000 2.375 763 N HA 0.173 6.828 4.740 3.191 0.000 0.220 763 N C -0.991 174.531 175.510 0.021 0.000 1.170 763 N CA 0.382 53.441 53.050 0.016 0.000 0.833 763 N CB 0.154 38.649 38.487 0.013 0.000 1.069 763 N HN 0.117 nan 8.380 nan 0.000 0.479 764 A N 0.415 123.251 122.820 0.026 0.000 2.498 764 A HA 0.330 6.565 4.320 3.191 0.000 0.239 764 A C 0.893 178.492 177.584 0.026 0.000 1.068 764 A CA -0.243 51.815 52.037 0.035 0.000 0.766 764 A CB 0.112 19.138 19.000 0.044 0.000 1.003 764 A HN 0.348 nan 8.150 nan 0.000 0.497 765 S N 2.071 117.788 115.700 0.029 0.000 2.713 765 S HA 0.583 6.967 4.470 3.191 0.000 0.283 765 S C -2.067 172.542 174.600 0.015 0.000 1.161 765 S CA -1.146 57.066 58.200 0.020 0.000 0.999 765 S CB 0.995 64.208 63.200 0.021 0.000 1.039 765 S HN 0.391 nan 8.310 nan 0.000 0.548 766 P HA -0.117 nan 4.420 nan 0.000 0.216 766 P C 1.808 179.105 177.300 -0.005 0.000 1.150 766 P CA 1.728 64.828 63.100 0.000 0.000 0.837 766 P CB -0.188 31.513 31.700 0.001 0.000 0.786 767 S N -0.455 115.247 115.700 0.003 0.000 2.399 767 S HA -0.196 6.189 4.470 3.191 0.000 0.231 767 S C 1.851 176.447 174.600 -0.006 0.000 1.022 767 S CA 1.227 59.426 58.200 -0.002 0.000 0.983 767 S CB -1.100 62.106 63.200 0.009 0.000 0.803 767 S HN 0.242 nan 8.310 nan 0.000 0.480 768 E N 0.800 121.013 120.200 0.022 0.000 2.107 768 E HA 0.014 6.279 4.350 3.191 0.000 0.191 768 E C 2.021 178.615 176.600 -0.011 0.000 0.982 768 E CA 0.882 57.321 56.400 0.065 0.000 0.809 768 E CB -0.300 29.471 29.700 0.118 0.000 0.756 768 E HN 0.422 nan 8.360 nan 0.000 0.459 769 L N 1.581 122.791 121.223 -0.022 0.000 2.012 769 L HA -0.185 6.070 4.340 3.191 0.000 0.210 769 L C 2.074 178.869 176.870 -0.125 0.000 1.073 769 L CA 1.784 56.585 54.840 -0.065 0.000 0.748 769 L CB -0.210 41.827 42.059 -0.036 0.000 0.891 769 L HN -0.070 nan 8.230 nan 0.000 0.431 770 R N -0.456 119.985 120.500 -0.098 0.000 2.081 770 R HA -0.147 6.108 4.340 3.191 0.000 0.235 770 R C 1.924 178.113 176.300 -0.185 0.000 1.131 770 R CA 1.474 57.508 56.100 -0.110 0.000 0.960 770 R CB -0.555 29.707 30.300 -0.063 0.000 0.856 770 R HN 0.450 nan 8.270 nan 0.000 0.436 771 D N 0.977 121.240 120.400 -0.229 0.000 2.117 771 D HA -0.175 6.379 4.640 3.191 0.000 0.197 771 D C 1.868 177.700 176.300 -0.779 0.000 0.987 771 D CA 0.810 54.592 54.000 -0.363 0.000 0.829 771 D CB -0.236 40.436 40.800 -0.214 0.000 0.961 771 D HN 0.144 nan 8.370 nan 0.000 0.460 772 L N 0.280 120.896 121.223 -1.012 0.000 2.012 772 L HA -0.167 6.088 4.340 3.191 0.000 0.210 772 L C 2.229 178.834 176.870 -0.441 0.000 1.073 772 L CA 1.110 55.309 54.840 -1.068 0.000 0.748 772 L CB -0.153 41.582 42.059 -0.540 0.000 0.891 772 L HN 0.017 nan 8.230 nan 0.000 0.431 773 L N -0.921 120.139 121.223 -0.272 0.000 2.083 773 L HA -0.189 6.066 4.340 3.191 0.000 0.209 773 L C 2.595 179.424 176.870 -0.068 0.000 1.083 773 L CA 1.190 55.965 54.840 -0.107 0.000 0.752 773 L CB -0.567 41.443 42.059 -0.080 0.000 0.899 773 L HN 0.236 nan 8.230 nan 0.000 0.433 774 S N -0.407 115.203 115.700 -0.151 0.000 2.356 774 S HA -0.245 6.139 4.470 3.191 0.000 0.223 774 S C 1.884 176.412 174.600 -0.120 0.000 1.032 774 S CA 1.549 59.669 58.200 -0.133 0.000 1.005 774 S CB -0.193 62.913 63.200 -0.158 0.000 0.867 774 S HN 0.450 nan 8.310 nan 0.000 0.449 775 E N 0.401 120.518 120.200 -0.138 0.000 2.058 775 E HA -0.211 6.053 4.350 3.191 0.000 0.194 775 E C 1.828 178.373 176.600 -0.093 0.000 0.997 775 E CA 1.241 57.614 56.400 -0.046 0.000 0.801 775 E CB -0.254 29.462 29.700 0.026 0.000 0.746 775 E HN 0.480 nan 8.360 nan 0.000 0.450 776 F N 1.748 121.568 119.950 -0.217 0.000 2.102 776 F HA -0.199 6.239 4.527 3.184 0.000 0.298 776 F C 1.953 177.577 175.800 -0.293 0.000 1.105 776 F CA 1.749 59.593 58.000 -0.260 0.000 1.239 776 F CB -0.361 38.511 39.000 -0.215 0.000 0.991 776 F HN 0.049 nan 8.300 nan 0.000 0.474 777 N N 0.301 118.852 118.700 -0.248 0.000 2.244 777 N HA -0.129 6.525 4.740 3.191 0.000 0.183 777 N C 2.014 177.319 175.510 -0.341 0.000 1.016 777 N CA 1.536 54.400 53.050 -0.311 0.000 0.866 777 N CB -0.459 37.963 38.487 -0.108 0.000 0.980 777 N HN 0.263 nan 8.380 nan 0.000 0.430 778 V N 1.417 121.152 119.914 -0.298 0.000 2.283 778 V HA -0.101 5.933 4.120 3.191 0.000 0.243 778 V C 2.329 178.154 176.094 -0.448 0.000 1.039 778 V CA 1.044 63.158 62.300 -0.309 0.000 1.016 778 V CB -0.453 31.235 31.823 -0.224 0.000 0.650 778 V HN 0.207 nan 8.190 nan 0.000 0.449 779 L N -0.495 120.396 121.223 -0.554 0.000 2.201 779 L HA -0.151 6.103 4.340 3.191 0.000 0.212 779 L C 2.517 179.009 176.870 -0.630 0.000 1.105 779 L CA 1.318 55.798 54.840 -0.599 0.000 0.775 779 L CB -0.648 41.080 42.059 -0.551 0.000 0.913 779 L HN 0.303 nan 8.230 nan 0.000 0.440 780 K N -0.219 119.677 120.400 -0.840 0.000 2.103 780 K HA -0.195 6.039 4.320 3.191 0.000 0.207 780 K C 2.006 178.434 176.600 -0.287 0.000 1.048 780 K CA 1.189 56.954 56.287 -0.869 0.000 0.930 780 K CB 0.069 32.039 32.500 -0.884 0.000 0.716 780 K HN 0.318 nan 8.250 nan 0.000 0.444 781 Q N -0.276 119.371 119.800 -0.255 0.000 2.396 781 Q HA 0.035 6.289 4.340 3.191 0.000 0.209 781 Q C 0.588 176.568 176.000 -0.034 0.000 0.906 781 Q CA 0.302 56.043 55.803 -0.103 0.000 0.927 781 Q CB 0.635 29.303 28.738 -0.117 0.000 1.069 781 Q HN 0.189 nan 8.270 nan 0.000 0.523 782 V N -0.942 118.932 119.914 -0.068 0.000 2.667 782 V HA 0.688 6.722 4.120 3.191 0.000 0.308 782 V C -0.888 175.251 176.094 0.075 0.000 1.048 782 V CA -0.947 61.407 62.300 0.090 0.000 0.928 782 V CB 1.821 33.673 31.823 0.049 0.000 1.004 782 V HN 0.047 nan 8.190 nan 0.000 0.444 783 N N 2.032 120.813 118.700 0.135 0.000 2.519 783 N HA 0.540 7.194 4.740 3.191 0.000 0.291 783 N C -1.552 173.810 175.510 -0.246 0.000 1.107 783 N CA -0.561 52.467 53.050 -0.037 0.000 0.904 783 N CB 1.240 39.713 38.487 -0.023 0.000 1.500 783 N HN 0.982 nan 8.380 nan 0.000 0.510 784 H N 1.965 120.844 119.070 -0.318 0.000 3.038 784 H HA 0.249 6.717 4.556 3.188 0.000 0.362 784 H C -2.361 172.807 175.328 -0.267 0.000 1.167 784 H CA -1.533 54.264 56.048 -0.418 0.000 1.197 784 H CB 2.443 31.912 29.762 -0.489 0.000 1.840 784 H HN 0.292 nan 8.280 nan 0.000 0.540 785 P HA -0.093 nan 4.420 nan 0.000 0.221 785 P C 0.399 177.398 177.300 -0.502 0.000 1.145 785 P CA 1.296 64.094 63.100 -0.504 0.000 0.795 785 P CB 0.184 31.485 31.700 -0.665 0.000 0.775 786 H N -2.042 117.184 119.070 0.260 0.000 2.469 786 H HA 0.339 6.808 4.556 3.189 0.000 0.286 786 H C -0.196 175.214 175.328 0.138 0.000 1.106 786 H CA -0.163 55.996 56.048 0.184 0.000 1.055 786 H CB 0.472 30.319 29.762 0.142 0.000 1.618 786 H HN -0.038 nan 8.280 nan 0.000 0.559 787 V N 1.719 121.743 119.914 0.184 0.000 2.540 787 V HA 0.138 6.173 4.120 3.191 0.000 0.302 787 V C 0.381 176.507 176.094 0.053 0.000 1.035 787 V CA -1.027 61.364 62.300 0.150 0.000 0.873 787 V CB 2.663 34.565 31.823 0.131 0.000 0.992 787 V HN 0.080 nan 8.190 nan 0.000 0.428 788 I N 4.224 124.841 120.570 0.077 0.000 2.775 788 I HA 0.017 6.102 4.170 3.191 0.000 0.290 788 I C 0.627 176.665 176.117 -0.131 0.000 1.203 788 I CA 1.013 62.305 61.300 -0.013 0.000 1.433 788 I CB 0.733 38.757 38.000 0.039 0.000 1.354 788 I HN 0.580 nan 8.210 nan 0.000 0.579 789 K N 7.211 127.480 120.400 -0.219 0.000 2.205 789 K HA 0.401 6.636 4.320 3.191 0.000 0.279 789 K C -0.671 175.646 176.600 -0.471 0.000 1.027 789 K CA -0.738 55.353 56.287 -0.327 0.000 0.932 789 K CB 1.043 33.330 32.500 -0.355 0.000 1.032 789 K HN 0.556 nan 8.250 nan 0.000 0.466 790 L N 4.462 125.475 121.223 -0.350 0.000 2.326 790 L HA 0.401 6.656 4.340 3.191 0.000 0.278 790 L C -0.168 176.661 176.870 -0.068 0.000 1.092 790 L CA 0.339 55.001 54.840 -0.298 0.000 0.810 790 L CB 0.835 42.624 42.059 -0.451 0.000 1.153 790 L HN 0.829 nan 8.230 nan 0.000 0.439 791 Y N 3.565 123.950 120.300 0.142 0.000 2.535 791 Y HA 0.633 7.066 4.550 3.139 0.000 0.264 791 Y C 1.161 177.246 175.900 0.310 0.000 1.087 791 Y CA -0.264 57.959 58.100 0.205 0.000 1.285 791 Y CB 0.326 38.799 38.460 0.021 0.000 1.200 791 Y HN 0.709 nan 8.280 nan 0.000 0.514 792 G N -0.854 108.204 108.800 0.430 0.000 2.320 792 G HA2 0.594 6.469 3.960 3.191 0.000 0.296 792 G HA3 0.594 6.469 3.960 3.191 0.000 0.296 792 G C -1.926 173.171 174.900 0.327 0.000 1.306 792 G CA -0.193 45.185 45.100 0.464 0.000 0.836 792 G HN 0.252 nan 8.290 nan 0.000 0.517 793 A N -1.534 121.470 122.820 0.306 0.000 2.549 793 A HA 0.696 6.931 4.320 3.191 0.000 0.297 793 A C -0.896 176.778 177.584 0.150 0.000 1.061 793 A CA -0.365 51.746 52.037 0.123 0.000 0.690 793 A CB 1.282 20.196 19.000 -0.143 0.000 1.287 793 A HN 1.617 nan 8.150 nan 0.000 0.402 794 C N 2.001 121.362 119.300 0.101 0.000 2.281 794 C HA 0.665 7.039 4.460 3.191 0.000 0.323 794 C C 1.279 176.278 174.990 0.016 0.000 1.270 794 C CA 0.113 59.188 59.018 0.096 0.000 1.559 794 C CB 0.278 28.096 27.740 0.130 0.000 2.239 794 C HN 1.029 nan 8.230 nan 0.000 0.488 795 S N -0.038 115.660 115.700 -0.004 0.000 2.937 795 S HA 0.478 6.863 4.470 3.191 0.000 0.252 795 S C -0.117 174.472 174.600 -0.019 0.000 1.022 795 S CA 0.151 58.325 58.200 -0.043 0.000 1.079 795 S CB 0.004 63.148 63.200 -0.093 0.000 1.035 795 S HN 1.081 nan 8.310 nan 0.000 0.594 796 Q N -0.458 119.343 119.800 0.001 0.000 2.379 796 Q HA 0.641 6.895 4.340 3.191 0.000 0.278 796 Q C -0.023 175.981 176.000 0.008 0.000 1.068 796 Q CA 0.288 56.092 55.803 0.003 0.000 0.816 796 Q CB 0.172 28.913 28.738 0.005 0.000 1.387 796 Q HN 1.490 nan 8.270 nan 0.000 0.413 797 D N -1.402 119.001 120.400 0.005 0.000 2.800 797 D HA 0.390 6.945 4.640 3.191 0.000 0.232 797 D C 1.337 177.643 176.300 0.011 0.000 1.137 797 D CA 2.013 56.017 54.000 0.007 0.000 0.718 797 D CB -1.590 39.214 40.800 0.006 0.000 1.084 797 D HN 2.474 nan 8.370 nan 0.000 0.432 798 G N -1.388 107.418 108.800 0.010 0.000 2.352 798 G HA2 0.596 6.471 3.960 3.191 0.000 0.283 798 G HA3 0.596 6.471 3.960 3.191 0.000 0.283 798 G C -2.580 172.328 174.900 0.012 0.000 1.308 798 G CA 0.152 45.260 45.100 0.013 0.000 0.892 798 G HN 0.855 nan 8.290 nan 0.000 0.504 799 P HA 0.337 nan 4.420 nan 0.000 0.266 799 P C 0.161 177.469 177.300 0.014 0.000 1.195 799 P CA -0.082 63.028 63.100 0.016 0.000 0.768 799 P CB 0.416 32.131 31.700 0.025 0.000 0.838 800 L N 2.823 124.047 121.223 0.001 0.000 2.455 800 L HA 0.232 6.486 4.340 3.191 0.000 0.272 800 L C 0.471 177.344 176.870 0.006 0.000 1.174 800 L CA 0.021 54.849 54.840 -0.020 0.000 0.869 800 L CB -0.365 41.662 42.059 -0.053 0.000 1.130 800 L HN 0.244 nan 8.230 nan 0.000 0.474 801 L N 4.867 126.095 121.223 0.009 0.000 2.408 801 L HA 0.557 6.812 4.340 3.191 0.000 0.268 801 L C -0.578 176.315 176.870 0.038 0.000 0.986 801 L CA -0.558 54.311 54.840 0.047 0.000 0.820 801 L CB 2.267 44.370 42.059 0.073 0.000 1.303 801 L HN 0.456 nan 8.230 nan 0.000 0.411 802 L N 3.866 125.131 121.223 0.070 0.000 2.309 802 L HA 0.584 6.838 4.340 3.191 0.000 0.282 802 L C -0.543 176.385 176.870 0.096 0.000 1.036 802 L CA -0.564 54.328 54.840 0.086 0.000 0.806 802 L CB 1.967 44.100 42.059 0.123 0.000 1.220 802 L HN 0.476 nan 8.230 nan 0.000 0.429 803 I N 3.989 124.620 120.570 0.101 0.000 2.362 803 I HA 0.451 6.535 4.170 3.191 0.000 0.289 803 I C -0.163 176.003 176.117 0.082 0.000 0.994 803 I CA -0.719 60.634 61.300 0.089 0.000 1.158 803 I CB 1.774 39.798 38.000 0.039 0.000 1.315 803 I HN 0.351 nan 8.210 nan 0.000 0.451 804 V N 1.842 121.788 119.914 0.053 0.000 3.102 804 V HA 0.524 6.559 4.120 3.191 0.000 0.312 804 V C -0.216 175.837 176.094 -0.068 0.000 1.135 804 V CA -0.938 61.306 62.300 -0.093 0.000 1.022 804 V CB 1.863 33.649 31.823 -0.062 0.000 1.056 804 V HN 0.823 nan 8.190 nan 0.000 0.436 805 E N 1.190 121.196 120.200 -0.323 0.000 2.465 805 E HA 0.027 6.292 4.350 3.191 0.000 0.260 805 E C -1.339 175.322 176.600 0.102 0.000 0.980 805 E CA -0.201 56.153 56.400 -0.078 0.000 0.927 805 E CB 0.368 29.945 29.700 -0.205 0.000 0.934 805 E HN 0.772 nan 8.360 nan 0.000 0.459 806 Y N 3.472 123.817 120.300 0.075 0.000 2.359 806 Y HA 0.365 4.930 4.550 0.025 0.000 0.334 806 Y C -0.558 175.347 175.900 0.009 0.000 1.058 806 Y CA -0.579 57.542 58.100 0.035 0.000 1.244 806 Y CB 0.878 39.361 38.460 0.038 0.000 1.187 806 Y HN 0.499 nan 8.280 nan 0.000 0.510 807 A N 7.533 129.979 122.820 -0.625 0.000 2.256 807 A HA 0.290 6.525 4.320 3.191 0.000 0.317 807 A C 0.882 177.919 177.584 -0.913 0.000 1.318 807 A CA -0.615 51.094 52.037 -0.546 0.000 0.894 807 A CB 0.191 19.027 19.000 -0.274 0.000 1.165 807 A HN 0.974 nan 8.150 nan 0.000 0.525 808 K N 1.542 121.484 120.400 -0.764 0.000 2.283 808 K HA -0.124 6.111 4.320 3.191 0.000 0.202 808 K C -0.085 176.177 176.600 -0.564 0.000 1.048 808 K CA 1.656 57.527 56.287 -0.694 0.000 0.948 808 K CB -0.276 31.956 32.500 -0.446 0.000 0.742 808 K HN 0.667 nan 8.250 nan 0.000 0.458 809 Y N 1.137 121.321 120.300 -0.194 0.000 2.457 809 Y HA 0.261 6.743 4.550 3.221 0.000 0.263 809 Y C 1.367 177.233 175.900 -0.058 0.000 1.164 809 Y CA 0.175 58.225 58.100 -0.083 0.000 1.274 809 Y CB 0.420 38.777 38.460 -0.170 0.000 1.097 809 Y HN 0.380 nan 8.280 nan 0.000 0.523 810 G N 0.553 109.331 108.800 -0.037 0.000 2.598 810 G HA2 -0.289 5.586 3.960 3.191 0.000 0.244 810 G HA3 -0.289 5.586 3.960 3.191 0.000 0.244 810 G C 0.106 175.002 174.900 -0.006 0.000 1.302 810 G CA -0.287 44.801 45.100 -0.020 0.000 0.903 810 G HN 0.614 nan 8.290 nan 0.000 0.575 811 S N -0.564 115.145 115.700 0.016 0.000 2.585 811 S HA 0.425 6.809 4.470 3.191 0.000 0.273 811 S C 1.541 176.164 174.600 0.038 0.000 1.339 811 S CA 0.394 58.597 58.200 0.005 0.000 1.028 811 S CB 1.576 64.778 63.200 0.005 0.000 0.906 811 S HN 1.902 nan 8.310 nan 0.000 0.528 812 L N 1.816 123.039 121.223 -0.000 0.000 2.046 812 L HA -0.025 6.229 4.340 3.191 0.000 0.208 812 L C 2.760 179.696 176.870 0.110 0.000 1.077 812 L CA 1.939 56.796 54.840 0.028 0.000 0.747 812 L CB -0.813 41.224 42.059 -0.037 0.000 0.896 812 L HN 0.948 nan 8.230 nan 0.000 0.432 813 R N -0.665 119.884 120.500 0.081 0.000 2.083 813 R HA -0.162 6.092 4.340 3.191 0.000 0.237 813 R C 2.193 178.550 176.300 0.095 0.000 1.137 813 R CA 1.680 57.836 56.100 0.093 0.000 0.951 813 R CB -0.938 29.412 30.300 0.082 0.000 0.851 813 R HN 0.534 nan 8.270 nan 0.000 0.434 814 G N 0.097 108.954 108.800 0.096 0.000 2.440 814 G HA2 -0.320 5.555 3.960 3.191 0.000 0.218 814 G HA3 -0.320 5.555 3.960 3.191 0.000 0.218 814 G C 1.279 176.253 174.900 0.124 0.000 1.154 814 G CA 0.718 45.877 45.100 0.097 0.000 0.767 814 G HN 0.425 nan 8.290 nan 0.000 0.552 815 F N 1.177 121.135 119.950 0.012 0.000 2.134 815 F HA 0.047 6.494 4.527 3.200 0.000 0.299 815 F C 2.452 178.260 175.800 0.014 0.000 1.097 815 F CA 1.170 59.174 58.000 0.006 0.000 1.264 815 F CB -0.164 38.811 39.000 -0.041 0.000 1.001 815 F HN 0.049 nan 8.300 nan 0.000 0.479 816 L N -0.153 121.118 121.223 0.080 0.000 2.056 816 L HA -0.173 6.082 4.340 3.191 0.000 0.207 816 L C 2.643 179.472 176.870 -0.069 0.000 1.078 816 L CA 1.327 56.163 54.840 -0.007 0.000 0.749 816 L CB -0.696 41.410 42.059 0.077 0.000 0.901 816 L HN 0.009 nan 8.230 nan 0.000 0.433 817 R N 0.133 120.618 120.500 -0.024 0.000 2.096 817 R HA -0.174 6.080 4.340 3.191 0.000 0.235 817 R C 2.134 178.402 176.300 -0.054 0.000 1.127 817 R CA 1.347 57.431 56.100 -0.027 0.000 0.968 817 R CB -0.236 30.070 30.300 0.010 0.000 0.861 817 R HN 0.454 nan 8.270 nan 0.000 0.440 818 E N 0.222 120.372 120.200 -0.083 0.000 2.204 818 E HA -0.135 6.130 4.350 3.191 0.000 0.194 818 E C 1.886 178.398 176.600 -0.148 0.000 0.989 818 E CA 1.383 57.722 56.400 -0.102 0.000 0.824 818 E CB 0.037 29.674 29.700 -0.105 0.000 0.756 818 E HN 0.291 nan 8.360 nan 0.000 0.477 819 S N 0.548 116.117 115.700 -0.219 0.000 2.507 819 S HA -0.089 6.296 4.470 3.191 0.000 0.235 819 S C 1.659 176.212 174.600 -0.079 0.000 0.988 819 S CA 0.477 58.564 58.200 -0.188 0.000 0.944 819 S CB -0.079 62.990 63.200 -0.217 0.000 0.762 819 S HN 0.165 nan 8.310 nan 0.000 0.526 820 R N 0.425 120.885 120.500 -0.066 0.000 2.240 820 R HA 0.173 6.428 4.340 3.191 0.000 0.203 820 R C 2.361 178.645 176.300 -0.026 0.000 1.011 820 R CA 1.221 57.300 56.100 -0.035 0.000 1.007 820 R CB -0.189 30.089 30.300 -0.037 0.000 0.911 820 R HN 0.600 nan 8.270 nan 0.000 0.468 821 K N 0.125 120.505 120.400 -0.033 0.000 2.474 821 K HA 0.210 6.445 4.320 3.191 0.000 0.204 821 K C 0.378 176.964 176.600 -0.023 0.000 1.220 821 K CA 0.167 56.441 56.287 -0.022 0.000 0.966 821 K CB 0.773 33.263 32.500 -0.016 0.000 1.049 821 K HN -0.071 nan 8.250 nan 0.000 0.554 822 V N 2.221 122.112 119.914 -0.039 0.000 2.328 822 V HA 0.582 6.617 4.120 3.191 0.000 0.278 822 V C 0.863 176.934 176.094 -0.038 0.000 1.021 822 V CA -1.211 61.068 62.300 -0.036 0.000 0.838 822 V CB 0.700 32.492 31.823 -0.051 0.000 0.999 822 V HN 0.475 nan 8.190 nan 0.000 0.447 823 G N 5.347 114.135 108.800 -0.020 0.000 2.594 823 G HA2 0.324 6.198 3.960 3.191 0.000 0.243 823 G HA3 0.324 6.198 3.960 3.191 0.000 0.243 823 G C -1.333 173.559 174.900 -0.014 0.000 1.229 823 G CA -0.790 44.300 45.100 -0.016 0.000 0.843 823 G HN 0.638 nan 8.290 nan 0.000 0.578 824 P HA 0.132 nan 4.420 nan 0.000 0.230 824 P C 1.243 178.529 177.300 -0.024 0.000 1.158 824 P CA 1.266 64.355 63.100 -0.019 0.000 0.769 824 P CB 0.029 31.717 31.700 -0.020 0.000 0.807 825 G N -0.702 108.084 108.800 -0.024 0.000 2.632 825 G HA2 -0.270 5.605 3.960 3.191 0.000 0.224 825 G HA3 -0.270 5.605 3.960 3.191 0.000 0.224 825 G C -1.112 173.809 174.900 0.035 0.000 1.341 825 G CA -0.533 44.564 45.100 -0.006 0.000 0.880 825 G HN 0.208 nan 8.290 nan 0.000 0.566 826 Y N 0.591 120.852 120.300 -0.065 0.000 2.393 826 Y HA 0.605 7.069 4.550 3.190 0.000 0.338 826 Y C 0.952 176.820 175.900 -0.052 0.000 1.029 826 Y CA 0.792 58.856 58.100 -0.060 0.000 1.239 826 Y CB 0.048 38.470 38.460 -0.063 0.000 1.170 826 Y HN 1.364 nan 8.280 nan 0.000 0.515 845 A N 2.405 125.247 122.820 0.036 0.000 2.276 845 A HA 0.740 6.975 4.320 3.191 0.000 0.300 845 A C -0.229 177.374 177.584 0.033 0.000 1.235 845 A CA -0.148 51.897 52.037 0.013 0.000 0.867 845 A CB 0.400 19.400 19.000 0.001 0.000 1.137 845 A HN 0.099 nan 8.150 nan 0.000 0.527 846 L N 2.938 124.175 121.223 0.024 0.000 2.385 846 L HA 0.570 6.824 4.340 3.191 0.000 0.273 846 L C 0.488 177.328 176.870 -0.050 0.000 0.990 846 L CA -0.576 54.300 54.840 0.060 0.000 0.821 846 L CB 2.475 44.657 42.059 0.205 0.000 1.279 846 L HN 0.890 nan 8.230 nan 0.000 0.412 847 T N -1.330 113.175 114.554 -0.081 0.000 2.938 847 T HA 0.320 6.584 4.350 3.191 0.000 0.285 847 T C 0.732 175.447 174.700 0.026 0.000 1.028 847 T CA -0.791 61.211 62.100 -0.162 0.000 1.005 847 T CB 1.586 70.367 68.868 -0.145 0.000 1.157 847 T HN 0.504 nan 8.240 nan 0.000 0.550 848 M N 1.449 121.077 119.600 0.047 0.000 2.202 848 M HA 0.119 6.513 4.480 3.191 0.000 0.262 848 M C 2.151 178.435 176.300 -0.027 0.000 1.063 848 M CA 2.155 57.506 55.300 0.086 0.000 1.097 848 M CB -1.430 31.212 32.600 0.070 0.000 1.382 848 M HN 0.903 nan 8.290 nan 0.000 0.413 849 G N -0.253 108.508 108.800 -0.064 0.000 2.440 849 G HA2 -0.248 5.626 3.960 3.191 0.000 0.218 849 G HA3 -0.248 5.626 3.960 3.191 0.000 0.218 849 G C 1.269 176.073 174.900 -0.160 0.000 1.154 849 G CA 1.232 46.275 45.100 -0.095 0.000 0.767 849 G HN 0.484 nan 8.290 nan 0.000 0.552 850 D N 0.646 120.912 120.400 -0.223 0.000 2.097 850 D HA -0.079 6.475 4.640 3.191 0.000 0.195 850 D C 2.723 178.537 176.300 -0.811 0.000 0.989 850 D CA 0.587 54.303 54.000 -0.475 0.000 0.827 850 D CB -0.332 40.206 40.800 -0.436 0.000 0.966 850 D HN 0.315 nan 8.370 nan 0.000 0.456 851 L N 0.626 121.566 121.223 -0.472 0.000 2.012 851 L HA -0.169 6.085 4.340 3.191 0.000 0.210 851 L C 2.658 179.459 176.870 -0.116 0.000 1.073 851 L CA 0.871 55.538 54.840 -0.289 0.000 0.748 851 L CB -0.513 41.497 42.059 -0.082 0.000 0.891 851 L HN 0.005 nan 8.230 nan 0.000 0.431 852 I N -0.513 120.013 120.570 -0.073 0.000 2.163 852 I HA -0.346 5.739 4.170 3.191 0.000 0.243 852 I C 2.929 179.100 176.117 0.089 0.000 1.085 852 I CA 1.576 62.891 61.300 0.025 0.000 1.347 852 I CB -0.408 37.594 38.000 0.003 0.000 1.044 852 I HN 0.266 nan 8.210 nan 0.000 0.408 853 S N 0.817 116.515 115.700 -0.003 0.000 2.365 853 S HA -0.214 6.171 4.470 3.191 0.000 0.225 853 S C 2.070 176.864 174.600 0.322 0.000 1.039 853 S CA 1.633 59.895 58.200 0.104 0.000 1.033 853 S CB -0.326 62.871 63.200 -0.004 0.000 0.887 853 S HN 0.292 nan 8.310 nan 0.000 0.447 854 F N 2.019 122.042 119.950 0.121 0.000 2.075 854 F HA 0.101 6.550 4.527 3.203 0.000 0.297 854 F C 2.884 178.749 175.800 0.108 0.000 1.113 854 F CA 0.346 58.397 58.000 0.085 0.000 1.218 854 F CB -1.714 37.322 39.000 0.061 0.000 0.984 854 F HN 0.320 nan 8.300 nan 0.000 0.472 855 A N -0.762 122.264 122.820 0.342 0.000 1.908 855 A HA -0.270 5.965 4.320 3.191 0.000 0.218 855 A C 2.186 180.016 177.584 0.410 0.000 1.181 855 A CA 1.635 53.870 52.037 0.330 0.000 0.627 855 A CB -1.714 17.445 19.000 0.266 0.000 0.818 855 A HN 0.572 nan 8.150 nan 0.000 0.445 856 W N 0.615 122.015 121.300 0.168 0.000 2.355 856 W HA -0.216 6.357 4.660 3.189 0.000 0.309 856 W C 2.370 178.901 176.519 0.021 0.000 1.206 856 W CA 2.101 59.505 57.345 0.099 0.000 1.284 856 W CB -0.306 29.190 29.460 0.060 0.000 1.145 856 W HN 0.461 nan 8.180 nan 0.000 0.502 857 Q N 0.006 119.839 119.800 0.054 0.000 2.096 857 Q HA -0.245 6.010 4.340 3.191 0.000 0.204 857 Q C 2.177 177.927 176.000 -0.417 0.000 0.982 857 Q CA 2.337 57.837 55.803 -0.505 0.000 0.850 857 Q CB -0.535 27.867 28.738 -0.560 0.000 0.901 857 Q HN 0.435 nan 8.270 nan 0.000 0.422 858 I N -0.130 120.370 120.570 -0.116 0.000 2.252 858 I HA -0.248 5.836 4.170 3.191 0.000 0.245 858 I C 2.600 178.650 176.117 -0.111 0.000 1.102 858 I CA 0.837 62.128 61.300 -0.015 0.000 1.385 858 I CB -0.321 37.786 38.000 0.178 0.000 1.064 858 I HN 0.135 nan 8.210 nan 0.000 0.414 859 S N 0.173 115.808 115.700 -0.108 0.000 2.370 859 S HA -0.222 6.163 4.470 3.191 0.000 0.226 859 S C 2.097 176.428 174.600 -0.448 0.000 1.033 859 S CA 1.387 59.359 58.200 -0.380 0.000 1.011 859 S CB -0.130 62.885 63.200 -0.309 0.000 0.852 859 S HN 0.361 nan 8.310 nan 0.000 0.457 860 Q N 0.291 119.775 119.800 -0.526 0.000 2.050 860 Q HA -0.061 6.194 4.340 3.191 0.000 0.202 860 Q C 2.400 178.151 176.000 -0.414 0.000 0.980 860 Q CA 1.672 57.199 55.803 -0.460 0.000 0.840 860 Q CB -1.263 27.101 28.738 -0.623 0.000 0.898 860 Q HN 0.668 nan 8.270 nan 0.000 0.424 861 G N 0.516 109.055 108.800 -0.435 0.000 2.418 861 G HA2 -0.224 5.650 3.960 3.191 0.000 0.217 861 G HA3 -0.224 5.650 3.960 3.191 0.000 0.217 861 G C 1.412 176.062 174.900 -0.418 0.000 1.158 861 G CA 0.736 45.481 45.100 -0.591 0.000 0.771 861 G HN 0.172 nan 8.290 nan 0.000 0.545 862 M N 0.175 119.475 119.600 -0.501 0.000 2.175 862 M HA 0.022 6.416 4.480 3.191 0.000 0.264 862 M C 2.439 178.351 176.300 -0.645 0.000 1.063 862 M CA 0.741 55.591 55.300 -0.751 0.000 1.119 862 M CB -0.965 30.683 32.600 -1.586 0.000 1.377 862 M HN 0.236 nan 8.290 nan 0.000 0.415 863 Q N -0.393 119.128 119.800 -0.464 0.000 2.084 863 Q HA -0.207 6.048 4.340 3.191 0.000 0.202 863 Q C 2.066 178.024 176.000 -0.071 0.000 0.978 863 Q CA 1.682 57.398 55.803 -0.144 0.000 0.844 863 Q CB -0.526 28.176 28.738 -0.061 0.000 0.898 863 Q HN 0.601 nan 8.270 nan 0.000 0.426 864 Y N 0.740 120.904 120.300 -0.228 0.000 2.145 864 Y HA -0.183 6.281 4.550 3.191 0.000 0.286 864 Y C 2.113 177.947 175.900 -0.110 0.000 1.145 864 Y CA 1.518 59.531 58.100 -0.145 0.000 1.148 864 Y CB -0.432 37.919 38.460 -0.182 0.000 0.981 864 Y HN 0.050 nan 8.280 nan 0.000 0.507 865 L N -0.034 121.071 121.223 -0.197 0.000 2.042 865 L HA -0.263 5.991 4.340 3.191 0.000 0.210 865 L C 2.823 179.593 176.870 -0.167 0.000 1.076 865 L CA 1.271 55.987 54.840 -0.206 0.000 0.749 865 L CB -1.109 40.934 42.059 -0.026 0.000 0.893 865 L HN 0.388 nan 8.230 nan 0.000 0.432 866 A N -0.326 122.433 122.820 -0.101 0.000 1.908 866 A HA -0.204 6.031 4.320 3.191 0.000 0.218 866 A C 2.182 179.738 177.584 -0.047 0.000 1.181 866 A CA 1.511 53.546 52.037 -0.004 0.000 0.627 866 A CB -0.398 18.672 19.000 0.116 0.000 0.818 866 A HN 0.366 nan 8.150 nan 0.000 0.445 867 E N -0.380 119.764 120.200 -0.093 0.000 2.118 867 E HA -0.167 6.098 4.350 3.191 0.000 0.195 867 E C 1.579 178.081 176.600 -0.163 0.000 0.992 867 E CA 1.024 57.362 56.400 -0.104 0.000 0.804 867 E CB -0.344 29.302 29.700 -0.090 0.000 0.741 867 E HN 0.519 nan 8.360 nan 0.000 0.458 868 M N 0.236 119.665 119.600 -0.286 0.000 2.628 868 M HA -0.027 6.368 4.480 3.191 0.000 0.232 868 M C 0.125 176.340 176.300 -0.143 0.000 1.128 868 M CA 0.305 55.440 55.300 -0.274 0.000 1.040 868 M CB -0.361 31.969 32.600 -0.450 0.000 1.608 868 M HN -0.203 nan 8.290 nan 0.000 0.507 869 K N 0.630 120.977 120.400 -0.089 0.000 3.150 869 K HA -0.137 6.098 4.320 3.191 0.000 0.267 869 K C -0.316 176.269 176.600 -0.025 0.000 1.028 869 K CA 0.472 56.739 56.287 -0.033 0.000 0.753 869 K CB -3.100 29.386 32.500 -0.023 0.000 1.288 869 K HN 0.530 nan 8.250 nan 0.000 0.473 870 L N -0.595 120.612 121.223 -0.026 0.000 2.354 870 L HA 0.791 7.046 4.340 3.191 0.000 0.269 870 L C 0.427 177.320 176.870 0.037 0.000 1.005 870 L CA -1.369 53.467 54.840 -0.007 0.000 0.819 870 L CB 2.205 44.257 42.059 -0.012 0.000 1.311 870 L HN 0.163 nan 8.230 nan 0.000 0.423 871 V N -2.310 117.624 119.914 0.033 0.000 2.495 871 V HA 0.342 6.377 4.120 3.191 0.000 0.298 871 V C 0.677 176.794 176.094 0.038 0.000 1.031 871 V CA -0.580 61.768 62.300 0.081 0.000 0.871 871 V CB 1.386 33.279 31.823 0.117 0.000 0.988 871 V HN 0.804 nan 8.190 nan 0.000 0.432 872 H N 4.307 123.367 119.070 -0.015 0.000 2.333 872 H HA 0.037 6.505 4.556 3.187 0.000 0.302 872 H C 1.672 176.919 175.328 -0.134 0.000 1.075 872 H CA 2.258 58.236 56.048 -0.117 0.000 1.348 872 H CB 0.376 30.038 29.762 -0.167 0.000 1.393 872 H HN 0.908 nan 8.280 nan 0.000 0.509 873 R N -1.143 119.456 120.500 0.164 0.000 3.789 873 R HA -0.180 6.074 4.340 3.191 0.000 0.414 873 R C -0.055 176.341 176.300 0.159 0.000 0.593 873 R CA 1.555 57.711 56.100 0.092 0.000 1.562 873 R CB -1.442 28.732 30.300 -0.211 0.000 2.091 873 R HN 0.298 nan 8.270 nan 0.000 0.382 874 D N 0.561 121.141 120.400 0.301 0.000 2.891 874 D HA 0.194 6.749 4.640 3.191 0.000 0.312 874 D C -1.026 175.326 176.300 0.087 0.000 1.354 874 D CA -0.390 53.705 54.000 0.158 0.000 0.838 874 D CB 0.296 41.112 40.800 0.026 0.000 1.117 874 D HN -0.032 nan 8.370 nan 0.000 0.473 875 L N 1.529 122.763 121.223 0.018 0.000 2.410 875 L HA 0.590 6.845 4.340 3.191 0.000 0.273 875 L C -0.259 176.603 176.870 -0.013 0.000 1.144 875 L CA 0.133 54.879 54.840 -0.156 0.000 0.863 875 L CB 0.507 42.556 42.059 -0.017 0.000 1.140 875 L HN 0.233 nan 8.230 nan 0.000 0.463 876 A N 3.634 126.396 122.820 -0.098 0.000 2.590 876 A HA 0.643 6.878 4.320 3.191 0.000 0.294 876 A C 0.371 177.934 177.584 -0.035 0.000 1.046 876 A CA -0.113 51.865 52.037 -0.099 0.000 0.684 876 A CB 0.169 18.761 19.000 -0.679 0.000 1.279 876 A HN 0.932 nan 8.150 nan 0.000 0.415 877 A N 0.862 123.738 122.820 0.093 0.000 2.019 877 A HA -0.127 6.108 4.320 3.191 0.000 0.219 877 A C 1.902 179.489 177.584 0.004 0.000 1.164 877 A CA 1.969 54.045 52.037 0.065 0.000 0.644 877 A CB -0.578 18.504 19.000 0.137 0.000 0.805 877 A HN 1.174 nan 8.150 nan 0.000 0.449 878 R N -0.419 120.055 120.500 -0.043 0.000 2.237 878 R HA -0.009 6.246 4.340 3.191 0.000 0.219 878 R C 0.582 176.831 176.300 -0.085 0.000 1.080 878 R CA 1.722 57.781 56.100 -0.069 0.000 0.995 878 R CB -0.602 29.628 30.300 -0.117 0.000 0.875 878 R HN 0.599 nan 8.270 nan 0.000 0.462 879 N N 0.119 118.757 118.700 -0.103 0.000 2.234 879 N HA 0.195 6.849 4.740 3.191 0.000 0.227 879 N C -0.913 174.548 175.510 -0.082 0.000 1.151 879 N CA -0.398 52.598 53.050 -0.091 0.000 0.865 879 N CB 0.663 39.090 38.487 -0.100 0.000 1.066 879 N HN 0.037 nan 8.380 nan 0.000 0.515 880 I N 1.749 122.278 120.570 -0.068 0.000 2.474 880 I HA 0.380 6.465 4.170 3.191 0.000 0.294 880 I C -0.093 175.989 176.117 -0.059 0.000 1.005 880 I CA -0.628 60.637 61.300 -0.060 0.000 1.113 880 I CB 1.609 39.574 38.000 -0.059 0.000 1.289 880 I HN -0.073 nan 8.210 nan 0.000 0.436 881 L N 5.311 126.499 121.223 -0.058 0.000 2.334 881 L HA 0.654 6.909 4.340 3.191 0.000 0.270 881 L C -0.479 176.312 176.870 -0.131 0.000 1.018 881 L CA -1.063 53.728 54.840 -0.082 0.000 0.811 881 L CB 2.170 44.187 42.059 -0.070 0.000 1.271 881 L HN 0.168 nan 8.230 nan 0.000 0.443 882 V N 1.494 121.309 119.914 -0.165 0.000 2.350 882 V HA 0.617 6.651 4.120 3.191 0.000 0.285 882 V C 0.247 176.295 176.094 -0.077 0.000 1.014 882 V CA -0.430 61.719 62.300 -0.251 0.000 0.831 882 V CB 1.103 32.592 31.823 -0.556 0.000 1.000 882 V HN 0.880 nan 8.190 nan 0.000 0.433 883 A N 3.626 126.414 122.820 -0.054 0.000 2.247 883 A HA 0.852 7.087 4.320 3.191 0.000 0.313 883 A C 0.590 178.227 177.584 0.089 0.000 1.109 883 A CA 0.084 52.102 52.037 -0.031 0.000 0.890 883 A CB 0.389 19.365 19.000 -0.040 0.000 1.239 883 A HN 1.092 nan 8.150 nan 0.000 0.506 884 E N -0.917 119.307 120.200 0.040 0.000 2.568 884 E HA 0.384 6.649 4.350 3.191 0.000 0.262 884 E C 1.307 177.988 176.600 0.134 0.000 0.961 884 E CA 0.727 57.190 56.400 0.105 0.000 0.945 884 E CB -0.832 28.898 29.700 0.050 0.000 0.924 884 E HN 2.604 nan 8.360 nan 0.000 0.467 885 G N 1.928 110.837 108.800 0.181 0.000 2.148 885 G HA2 -0.370 5.505 3.960 3.191 0.000 0.254 885 G HA3 -0.370 5.505 3.960 3.191 0.000 0.254 885 G C 0.835 175.788 174.900 0.089 0.000 0.981 885 G CA 0.531 45.708 45.100 0.127 0.000 0.670 885 G HN 1.462 nan 8.290 nan 0.000 0.528 886 R N -1.537 118.981 120.500 0.030 0.000 3.416 886 R HA -0.156 6.098 4.340 3.191 0.000 0.263 886 R C 0.014 176.251 176.300 -0.105 0.000 1.053 886 R CA 1.382 57.365 56.100 -0.194 0.000 0.705 886 R CB -1.065 29.139 30.300 -0.160 0.000 1.124 886 R HN 0.429 nan 8.270 nan 0.000 0.444 887 K N 1.075 121.463 120.400 -0.020 0.000 2.201 887 K HA 0.308 6.542 4.320 3.191 0.000 0.278 887 K C 0.847 177.459 176.600 0.019 0.000 1.027 887 K CA -0.493 55.843 56.287 0.082 0.000 0.909 887 K CB 0.819 33.392 32.500 0.122 0.000 1.062 887 K HN 0.015 nan 8.250 nan 0.000 0.465 888 M N 2.472 122.117 119.600 0.076 0.000 2.217 888 M HA 0.170 6.565 4.480 3.191 0.000 0.354 888 M C 0.137 176.527 176.300 0.150 0.000 1.225 888 M CA 0.080 55.381 55.300 0.002 0.000 1.137 888 M CB 0.089 32.660 32.600 -0.048 0.000 1.576 888 M HN 0.103 nan 8.290 nan 0.000 0.461 889 K N 4.293 124.725 120.400 0.053 0.000 2.579 889 K HA 0.510 6.745 4.320 3.191 0.000 0.250 889 K C -0.661 175.984 176.600 0.075 0.000 0.952 889 K CA -0.469 55.867 56.287 0.083 0.000 0.857 889 K CB 1.551 34.071 32.500 0.033 0.000 1.123 889 K HN 0.662 nan 8.250 nan 0.000 0.433 890 I N 1.469 122.109 120.570 0.116 0.000 2.683 890 I HA -0.040 6.045 4.170 3.191 0.000 0.286 890 I C 0.976 177.239 176.117 0.243 0.000 1.175 890 I CA 0.731 62.089 61.300 0.096 0.000 1.429 890 I CB 0.587 38.645 38.000 0.097 0.000 1.371 890 I HN 0.480 nan 8.210 nan 0.000 0.569 891 S N 3.034 118.804 115.700 0.117 0.000 2.806 891 S HA 0.432 6.816 4.470 3.191 0.000 0.306 891 S C -1.415 173.208 174.600 0.039 0.000 1.167 891 S CA -0.580 57.738 58.200 0.197 0.000 0.847 891 S CB 1.077 64.328 63.200 0.086 0.000 1.216 891 S HN 0.754 nan 8.310 nan 0.000 0.532 892 D N 0.368 120.850 120.400 0.136 0.000 3.187 892 D HA -0.141 6.414 4.640 3.191 0.000 0.244 892 D C -0.563 175.631 176.300 -0.177 0.000 1.114 892 D CA 0.613 54.641 54.000 0.046 0.000 0.920 892 D CB -1.432 39.359 40.800 -0.015 0.000 0.970 892 D HN 0.386 nan 8.370 nan 0.000 0.418 893 F N -0.195 119.725 119.950 -0.050 0.000 2.660 893 F HA 0.298 6.734 4.527 3.182 0.000 0.302 893 F C 2.354 178.045 175.800 -0.182 0.000 1.103 893 F CA 0.079 57.946 58.000 -0.221 0.000 1.340 893 F CB 0.521 39.421 39.000 -0.166 0.000 1.048 893 F HN 0.399 nan 8.300 nan 0.000 0.551 894 G N 0.321 109.159 108.800 0.063 0.000 2.442 894 G HA2 -0.201 5.674 3.960 3.191 0.000 0.219 894 G HA3 -0.201 5.674 3.960 3.191 0.000 0.219 894 G C 1.449 176.281 174.900 -0.113 0.000 1.141 894 G CA 0.686 45.782 45.100 -0.007 0.000 0.763 894 G HN 0.392 nan 8.290 nan 0.000 0.554 895 L N 1.061 122.184 121.223 -0.166 0.000 2.607 895 L HA 0.231 6.486 4.340 3.191 0.000 0.228 895 L C 0.681 177.354 176.870 -0.329 0.000 1.123 895 L CA -0.405 54.297 54.840 -0.230 0.000 0.890 895 L CB 0.323 42.258 42.059 -0.206 0.000 1.103 895 L HN -0.003 nan 8.230 nan 0.000 0.468 896 S N 0.765 116.277 115.700 -0.313 0.000 2.576 896 S HA 0.423 6.808 4.470 3.191 0.000 0.276 896 S C 0.122 174.549 174.600 -0.287 0.000 1.339 896 S CA -0.363 57.666 58.200 -0.286 0.000 1.039 896 S CB 0.767 63.894 63.200 -0.121 0.000 0.902 896 S HN 0.178 nan 8.310 nan 0.000 0.516 897 R N 1.442 121.754 120.500 -0.315 0.000 2.725 897 R HA 0.355 6.609 4.340 3.191 0.000 0.277 897 R C -1.150 175.048 176.300 -0.170 0.000 0.987 897 R CA -0.816 55.059 56.100 -0.376 0.000 0.901 897 R CB 1.084 30.803 30.300 -0.968 0.000 1.207 897 R HN 0.585 nan 8.270 nan 0.000 0.463 898 D N 1.594 121.939 120.400 -0.092 0.000 2.389 898 D HA 0.110 6.665 4.640 3.191 0.000 0.247 898 D C 0.516 176.848 176.300 0.053 0.000 1.128 898 D CA 0.235 54.225 54.000 -0.016 0.000 0.884 898 D CB 1.339 42.136 40.800 -0.006 0.000 1.194 898 D HN 0.338 nan 8.370 nan 0.000 0.441 899 V N 0.911 120.857 119.914 0.054 0.000 2.991 899 V HA 0.230 6.265 4.120 3.191 0.000 0.355 899 V C 1.544 177.671 176.094 0.054 0.000 1.384 899 V CA 0.097 62.450 62.300 0.088 0.000 1.171 899 V CB -1.092 30.797 31.823 0.111 0.000 1.190 899 V HN 0.584 nan 8.190 nan 0.000 0.540 900 Y N 0.136 120.456 120.300 0.032 0.000 2.224 900 Y HA -0.081 6.384 4.550 3.191 0.000 0.289 900 Y C 2.439 178.354 175.900 0.025 0.000 1.146 900 Y CA 2.195 60.306 58.100 0.018 0.000 1.182 900 Y CB -0.569 37.893 38.460 0.003 0.000 0.983 900 Y HN 0.471 nan 8.280 nan 0.000 0.524 901 E N 0.024 120.244 120.200 0.032 0.000 2.017 901 E HA -0.107 6.158 4.350 3.191 0.000 0.193 901 E C 1.888 178.507 176.600 0.032 0.000 0.997 901 E CA 1.989 58.407 56.400 0.031 0.000 0.804 901 E CB -0.398 29.321 29.700 0.033 0.000 0.757 901 E HN 0.864 nan 8.360 nan 0.000 0.448 902 E N 0.449 120.675 120.200 0.043 0.000 2.676 902 E HA 0.079 6.343 4.350 3.191 0.000 0.222 902 E C 0.122 176.752 176.600 0.049 0.000 0.968 902 E CA 0.483 56.908 56.400 0.041 0.000 1.090 902 E CB -0.190 29.533 29.700 0.038 0.000 1.066 902 E HN 0.128 nan 8.360 nan 0.000 0.496 903 D N 0.031 120.465 120.400 0.057 0.000 3.077 903 D HA -0.166 6.388 4.640 3.191 0.000 0.217 903 D C 0.362 176.715 176.300 0.089 0.000 1.162 903 D CA 1.730 55.769 54.000 0.066 0.000 0.943 903 D CB -1.682 39.148 40.800 0.050 0.000 1.122 903 D HN 0.836 nan 8.370 nan 0.000 0.413 904 S N -0.991 114.772 115.700 0.105 0.000 2.564 904 S HA 0.598 6.982 4.470 3.191 0.000 0.274 904 S C -1.155 173.564 174.600 0.198 0.000 1.124 904 S CA -0.996 57.290 58.200 0.143 0.000 0.869 904 S CB 2.904 66.162 63.200 0.097 0.000 1.105 904 S HN 0.168 nan 8.310 nan 0.000 0.472 905 Y N 1.877 122.255 120.300 0.131 0.000 2.341 905 Y HA 0.725 7.191 4.550 3.194 0.000 0.338 905 Y C -1.500 174.526 175.900 0.211 0.000 0.965 905 Y CA -0.723 57.459 58.100 0.136 0.000 1.108 905 Y CB 1.463 39.988 38.460 0.108 0.000 1.180 905 Y HN 0.721 nan 8.280 nan 0.000 0.458 906 V N 5.397 125.018 119.914 -0.490 0.000 2.638 906 V HA 0.811 6.845 4.120 3.191 0.000 0.306 906 V C -0.620 175.226 176.094 -0.415 0.000 1.052 906 V CA -0.771 61.374 62.300 -0.258 0.000 0.885 906 V CB 1.216 32.982 31.823 -0.095 0.000 0.999 906 V HN 0.811 nan 8.190 nan 0.000 0.424 907 K N 2.549 122.869 120.400 -0.133 0.000 2.324 907 K HA 0.628 6.863 4.320 3.191 0.000 0.253 907 K C 0.521 177.203 176.600 0.137 0.000 0.932 907 K CA -0.597 55.664 56.287 -0.044 0.000 0.799 907 K CB 1.727 34.266 32.500 0.066 0.000 1.154 907 K HN 0.702 nan 8.250 nan 0.000 0.425 908 R N 0.550 121.088 120.500 0.063 0.000 2.075 908 R HA -0.066 6.188 4.340 3.191 0.000 0.232 908 R C 1.199 177.586 176.300 0.144 0.000 1.126 908 R CA 1.971 58.098 56.100 0.045 0.000 0.963 908 R CB -0.037 30.266 30.300 0.005 0.000 0.858 908 R HN 0.871 nan 8.270 nan 0.000 0.435 909 S N 0.295 116.092 115.700 0.163 0.000 2.655 909 S HA 0.168 6.553 4.470 3.191 0.000 0.265 909 S C -0.134 174.601 174.600 0.225 0.000 1.240 909 S CA -0.962 57.338 58.200 0.167 0.000 0.986 909 S CB 1.113 64.369 63.200 0.094 0.000 0.985 909 S HN 0.046 nan 8.310 nan 0.000 0.562 910 Q N 0.447 120.331 119.800 0.140 0.000 2.299 910 Q HA 0.425 6.680 4.340 3.191 0.000 0.246 910 Q C 0.598 176.599 176.000 0.001 0.000 0.935 910 Q CA 0.027 55.850 55.803 0.033 0.000 0.887 910 Q CB 0.834 29.603 28.738 0.051 0.000 1.223 910 Q HN 0.910 nan 8.270 nan 0.000 0.439 911 G N 0.865 109.638 108.800 -0.045 0.000 2.572 911 G HA2 0.238 6.113 3.960 3.191 0.000 0.261 911 G HA3 0.238 6.113 3.960 3.191 0.000 0.261 911 G C 0.170 175.075 174.900 0.008 0.000 1.197 911 G CA -0.470 44.638 45.100 0.013 0.000 0.870 911 G HN 0.549 nan 8.290 nan 0.000 0.548 912 R N -0.202 120.295 120.500 -0.005 0.000 2.507 912 R HA 0.192 6.447 4.340 3.191 0.000 0.298 912 R C -0.307 175.986 176.300 -0.011 0.000 0.999 912 R CA -0.400 55.697 56.100 -0.006 0.000 1.082 912 R CB 0.270 30.566 30.300 -0.008 0.000 1.246 912 R HN 0.302 nan 8.270 nan 0.000 0.553 913 I N 1.970 122.541 120.570 0.002 0.000 2.428 913 I HA 0.164 6.249 4.170 3.191 0.000 0.289 913 I C -1.996 174.152 176.117 0.052 0.000 1.019 913 I CA -2.512 58.800 61.300 0.019 0.000 1.351 913 I CB 0.454 38.497 38.000 0.072 0.000 1.412 913 I HN -0.216 nan 8.210 nan 0.000 0.513 914 P HA -0.025 nan 4.420 nan 0.000 0.262 914 P C 1.088 178.517 177.300 0.214 0.000 1.182 914 P CA 0.054 63.237 63.100 0.138 0.000 0.761 914 P CB 0.447 32.237 31.700 0.151 0.000 0.795 915 V N 4.335 124.309 119.914 0.100 0.000 2.317 915 V HA -0.294 5.741 4.120 3.191 0.000 0.251 915 V C 1.945 178.021 176.094 -0.030 0.000 1.065 915 V CA 1.904 64.180 62.300 -0.040 0.000 1.049 915 V CB -0.811 30.920 31.823 -0.154 0.000 0.651 915 V HN 0.643 nan 8.190 nan 0.000 0.450 916 K N -1.535 118.912 120.400 0.078 0.000 2.442 916 K HA -0.128 6.106 4.320 3.191 0.000 0.198 916 K C 1.601 178.159 176.600 -0.069 0.000 1.042 916 K CA 0.972 57.196 56.287 -0.107 0.000 0.958 916 K CB -0.083 32.279 32.500 -0.230 0.000 0.766 916 K HN 0.594 nan 8.250 nan 0.000 0.474 917 W N 0.298 121.654 121.300 0.094 0.000 3.127 917 W HA 0.245 6.822 4.660 3.196 0.000 0.344 917 W C 0.095 176.722 176.519 0.180 0.000 1.151 917 W CA -0.440 57.017 57.345 0.187 0.000 1.765 917 W CB 0.277 29.828 29.460 0.153 0.000 1.085 917 W HN -0.020 nan 8.180 nan 0.000 0.596 918 M N 0.813 120.525 119.600 0.187 0.000 2.185 918 M HA 0.340 6.735 4.480 3.191 0.000 0.357 918 M C 0.735 176.701 176.300 -0.557 0.000 1.260 918 M CA -0.187 55.079 55.300 -0.057 0.000 1.124 918 M CB 1.117 33.654 32.600 -0.105 0.000 1.600 918 M HN -0.248 nan 8.290 nan 0.000 0.467 919 A N 3.096 125.444 122.820 -0.787 0.000 2.507 919 A HA 0.068 6.303 4.320 3.191 0.000 0.235 919 A C 1.125 178.048 177.584 -1.102 0.000 1.070 919 A CA -0.171 50.946 52.037 -1.533 0.000 0.768 919 A CB 0.044 18.672 19.000 -0.619 0.000 1.011 919 A HN 1.098 nan 8.150 nan 0.000 0.502 920 I N 0.182 119.984 120.570 -1.279 0.000 2.226 920 I HA -0.191 5.893 4.170 3.191 0.000 0.245 920 I C 2.453 178.471 176.117 -0.164 0.000 1.100 920 I CA 2.192 63.196 61.300 -0.493 0.000 1.374 920 I CB -0.139 37.692 38.000 -0.280 0.000 1.057 920 I HN 0.926 nan 8.210 nan 0.000 0.413 921 E N 0.292 120.368 120.200 -0.207 0.000 2.274 921 E HA -0.123 6.141 4.350 3.191 0.000 0.194 921 E C 1.861 178.362 176.600 -0.165 0.000 0.996 921 E CA 1.200 57.541 56.400 -0.098 0.000 0.840 921 E CB -0.350 29.298 29.700 -0.087 0.000 0.772 921 E HN 0.438 nan 8.360 nan 0.000 0.491 922 S N 1.017 116.513 115.700 -0.339 0.000 2.371 922 S HA -0.060 6.325 4.470 3.191 0.000 0.224 922 S C 1.854 176.254 174.600 -0.333 0.000 1.029 922 S CA 0.802 58.665 58.200 -0.562 0.000 0.978 922 S CB -0.289 62.462 63.200 -0.747 0.000 0.833 922 S HN 0.155 nan 8.310 nan 0.000 0.466 923 L N 0.635 121.700 121.223 -0.263 0.000 2.017 923 L HA 0.056 6.311 4.340 3.191 0.000 0.208 923 L C 1.805 178.626 176.870 -0.082 0.000 1.073 923 L CA 1.816 56.502 54.840 -0.256 0.000 0.745 923 L CB -0.626 41.150 42.059 -0.473 0.000 0.894 923 L HN 0.232 nan 8.230 nan 0.000 0.432 924 F N -0.850 119.118 119.950 0.029 0.000 2.219 924 F HA -0.037 6.405 4.527 3.191 0.000 0.294 924 F C 1.852 177.733 175.800 0.134 0.000 1.086 924 F CA 0.982 59.062 58.000 0.133 0.000 1.330 924 F CB -0.076 38.963 39.000 0.064 0.000 1.047 924 F HN 0.107 nan 8.300 nan 0.000 0.495 925 D N -2.399 118.154 120.400 0.256 0.000 2.441 925 D HA 0.070 6.625 4.640 3.191 0.000 0.210 925 D C 0.054 176.452 176.300 0.164 0.000 1.102 925 D CA 0.284 54.369 54.000 0.143 0.000 0.840 925 D CB -0.237 40.600 40.800 0.062 0.000 0.990 925 D HN 0.331 nan 8.370 nan 0.000 0.505 926 H N -0.447 118.566 119.070 -0.095 0.000 2.936 926 H HA -0.148 6.323 4.556 3.192 0.000 0.276 926 H C -0.207 175.014 175.328 -0.179 0.000 1.216 926 H CA 0.110 56.094 56.048 -0.106 0.000 1.132 926 H CB -1.616 28.151 29.762 0.009 0.000 1.303 926 H HN 0.229 nan 8.280 nan 0.000 0.370 927 I N 1.243 121.696 120.570 -0.195 0.000 2.336 927 I HA 0.244 6.328 4.170 3.191 0.000 0.292 927 I C -0.178 175.749 176.117 -0.316 0.000 0.991 927 I CA -0.365 60.855 61.300 -0.133 0.000 1.227 927 I CB 0.846 38.807 38.000 -0.064 0.000 1.366 927 I HN 0.019 nan 8.210 nan 0.000 0.466 928 Y N 4.086 124.463 120.300 0.129 0.000 2.350 928 Y HA 0.533 6.998 4.550 3.192 0.000 0.338 928 Y C 0.476 176.465 175.900 0.150 0.000 0.961 928 Y CA -0.654 57.538 58.100 0.153 0.000 1.100 928 Y CB 2.127 40.725 38.460 0.230 0.000 1.179 928 Y HN 0.571 nan 8.280 nan 0.000 0.454 929 T N -3.007 111.692 114.554 0.242 0.000 2.804 929 T HA 0.248 6.513 4.350 3.191 0.000 0.290 929 T C 0.756 175.574 174.700 0.196 0.000 1.099 929 T CA -0.686 61.526 62.100 0.186 0.000 1.011 929 T CB 1.318 70.260 68.868 0.122 0.000 1.291 929 T HN 0.388 nan 8.240 nan 0.000 0.523 930 T N 0.861 115.517 114.554 0.170 0.000 2.803 930 T HA -0.132 6.133 4.350 3.191 0.000 0.269 930 T C 1.898 176.689 174.700 0.152 0.000 1.052 930 T CA 1.973 64.197 62.100 0.205 0.000 1.136 930 T CB -0.430 68.550 68.868 0.186 0.000 0.864 930 T HN 0.646 nan 8.240 nan 0.000 0.467 931 Q N 1.070 120.928 119.800 0.096 0.000 2.167 931 Q HA -0.052 6.202 4.340 3.191 0.000 0.202 931 Q C 2.652 178.740 176.000 0.147 0.000 0.970 931 Q CA 1.609 57.451 55.803 0.065 0.000 0.855 931 Q CB -0.273 28.503 28.738 0.063 0.000 0.911 931 Q HN 0.664 nan 8.270 nan 0.000 0.438 932 S N 0.219 116.022 115.700 0.172 0.000 2.406 932 S HA -0.119 6.266 4.470 3.191 0.000 0.228 932 S C 1.269 176.062 174.600 0.323 0.000 1.020 932 S CA 0.970 59.296 58.200 0.210 0.000 0.965 932 S CB -0.142 63.122 63.200 0.106 0.000 0.798 932 S HN 0.182 nan 8.310 nan 0.000 0.488 933 D N 1.891 122.490 120.400 0.331 0.000 2.123 933 D HA -0.047 6.508 4.640 3.191 0.000 0.196 933 D C 2.099 178.688 176.300 0.481 0.000 0.992 933 D CA 0.950 55.210 54.000 0.433 0.000 0.833 933 D CB -0.604 40.496 40.800 0.500 0.000 0.954 933 D HN 0.299 nan 8.370 nan 0.000 0.455 934 V N 0.937 120.958 119.914 0.178 0.000 2.282 934 V HA -0.233 5.801 4.120 3.191 0.000 0.249 934 V C 2.189 178.452 176.094 0.282 0.000 1.057 934 V CA 1.568 63.825 62.300 -0.072 0.000 1.032 934 V CB -0.505 31.113 31.823 -0.343 0.000 0.645 934 V HN 0.401 nan 8.190 nan 0.000 0.447 935 W N 1.175 122.583 121.300 0.181 0.000 2.333 935 W HA -0.213 6.361 4.660 3.189 0.000 0.316 935 W C 2.598 179.369 176.519 0.419 0.000 1.215 935 W CA 2.250 59.788 57.345 0.322 0.000 1.278 935 W CB -0.741 28.886 29.460 0.279 0.000 1.154 935 W HN 0.340 nan 8.180 nan 0.000 0.486 936 S N 0.772 116.941 115.700 0.783 0.000 2.383 936 S HA -0.259 6.126 4.470 3.191 0.000 0.229 936 S C 1.598 176.525 174.600 0.544 0.000 1.030 936 S CA 1.684 60.285 58.200 0.668 0.000 1.002 936 S CB -1.142 62.379 63.200 0.535 0.000 0.829 936 S HN 0.339 nan 8.310 nan 0.000 0.467 937 F N 2.547 122.722 119.950 0.376 0.000 2.161 937 F HA -0.073 6.367 4.527 3.189 0.000 0.300 937 F C 2.234 178.163 175.800 0.215 0.000 1.089 937 F CA 1.259 59.439 58.000 0.300 0.000 1.282 937 F CB -0.797 38.431 39.000 0.379 0.000 1.010 937 F HN 0.230 nan 8.300 nan 0.000 0.485 938 G N -0.308 108.636 108.800 0.239 0.000 2.408 938 G HA2 -0.188 5.686 3.960 3.191 0.000 0.217 938 G HA3 -0.188 5.686 3.960 3.191 0.000 0.217 938 G C 1.691 176.744 174.900 0.256 0.000 1.150 938 G CA 1.079 46.142 45.100 -0.062 0.000 0.776 938 G HN 0.333 nan 8.290 nan 0.000 0.542 939 V N 0.890 121.115 119.914 0.519 0.000 2.343 939 V HA -0.127 5.908 4.120 3.191 0.000 0.247 939 V C 2.654 178.919 176.094 0.285 0.000 1.051 939 V CA 1.515 64.017 62.300 0.335 0.000 1.036 939 V CB -0.546 31.310 31.823 0.054 0.000 0.654 939 V HN 0.351 nan 8.190 nan 0.000 0.451 940 L N -0.241 121.126 121.223 0.240 0.000 2.042 940 L HA -0.166 6.089 4.340 3.191 0.000 0.210 940 L C 2.195 179.053 176.870 -0.020 0.000 1.076 940 L CA 1.805 56.718 54.840 0.122 0.000 0.749 940 L CB -0.696 41.343 42.059 -0.034 0.000 0.893 940 L HN 0.200 nan 8.230 nan 0.000 0.432 941 L N -2.020 119.097 121.223 -0.176 0.000 2.042 941 L HA -0.278 5.977 4.340 3.191 0.000 0.210 941 L C 2.435 179.333 176.870 0.047 0.000 1.076 941 L CA 2.018 56.772 54.840 -0.143 0.000 0.749 941 L CB -0.607 41.346 42.059 -0.176 0.000 0.893 941 L HN 0.543 nan 8.230 nan 0.000 0.432 942 W N 1.102 122.393 121.300 -0.014 0.000 2.358 942 W HA -0.200 6.374 4.660 3.189 0.000 0.303 942 W C 2.423 178.941 176.519 -0.002 0.000 1.208 942 W CA 1.529 58.893 57.345 0.031 0.000 1.274 942 W CB 0.053 29.593 29.460 0.132 0.000 1.138 942 W HN 0.098 nan 8.180 nan 0.000 0.515 943 E N 0.126 120.545 120.200 0.364 0.000 2.085 943 E HA -0.264 6.001 4.350 3.191 0.000 0.194 943 E C 2.072 178.683 176.600 0.017 0.000 0.994 943 E CA 1.824 58.360 56.400 0.226 0.000 0.801 943 E CB -0.436 29.451 29.700 0.312 0.000 0.743 943 E HN 0.398 nan 8.360 nan 0.000 0.453 944 I N 0.812 121.389 120.570 0.010 0.000 2.163 944 I HA -0.218 5.866 4.170 3.191 0.000 0.240 944 I C 2.647 178.692 176.117 -0.119 0.000 1.081 944 I CA 1.000 62.296 61.300 -0.007 0.000 1.353 944 I CB -0.397 37.620 38.000 0.028 0.000 1.054 944 I HN 0.087 nan 8.210 nan 0.000 0.407 945 V N -1.205 118.598 119.914 -0.185 0.000 2.759 945 V HA -0.149 5.885 4.120 3.191 0.000 0.256 945 V C 2.117 177.962 176.094 -0.415 0.000 1.080 945 V CA 1.956 64.088 62.300 -0.280 0.000 1.101 945 V CB -1.598 30.088 31.823 -0.228 0.000 0.698 945 V HN 0.594 nan 8.190 nan 0.000 0.477 946 T N -1.742 112.514 114.554 -0.496 0.000 3.169 946 T HA 0.336 6.601 4.350 3.191 0.000 0.250 946 T C 0.761 175.258 174.700 -0.337 0.000 1.111 946 T CA 0.137 61.923 62.100 -0.524 0.000 1.010 946 T CB -0.783 67.590 68.868 -0.825 0.000 0.984 946 T HN 0.603 nan 8.240 nan 0.000 0.537 947 L N 0.668 121.724 121.223 -0.279 0.000 3.677 947 L HA -0.183 6.072 4.340 3.191 0.000 0.464 947 L C 1.146 177.965 176.870 -0.085 0.000 1.278 947 L CA 0.429 55.163 54.840 -0.176 0.000 0.806 947 L CB -2.379 39.550 42.059 -0.217 0.000 1.610 947 L HN 0.700 nan 8.230 nan 0.000 0.867 948 G N -1.030 107.749 108.800 -0.035 0.000 2.149 948 G HA2 -0.091 5.783 3.960 3.191 0.000 0.235 948 G HA3 -0.091 5.783 3.960 3.191 0.000 0.235 948 G C 0.570 175.512 174.900 0.069 0.000 1.018 948 G CA 0.109 45.236 45.100 0.046 0.000 0.728 948 G HN 1.115 nan 8.290 nan 0.000 0.508 949 G N -0.514 108.297 108.800 0.018 0.000 2.606 949 G HA2 0.442 6.316 3.960 3.191 0.000 0.252 949 G HA3 0.442 6.316 3.960 3.191 0.000 0.252 949 G C 0.047 175.156 174.900 0.349 0.000 1.206 949 G CA -0.465 44.690 45.100 0.091 0.000 0.861 949 G HN 0.318 nan 8.290 nan 0.000 0.561 950 N N 1.393 120.299 118.700 0.343 0.000 2.414 950 N HA 0.269 6.924 4.740 3.191 0.000 0.256 950 N C -2.540 173.049 175.510 0.133 0.000 1.029 950 N CA -0.977 52.233 53.050 0.266 0.000 0.948 950 N CB 1.574 40.166 38.487 0.174 0.000 1.102 950 N HN 0.160 nan 8.380 nan 0.000 0.496 951 P HA -0.052 nan 4.420 nan 0.000 0.266 951 P C -0.517 176.477 177.300 -0.511 0.000 1.193 951 P CA 0.293 62.917 63.100 -0.793 0.000 0.770 951 P CB 0.037 31.162 31.700 -0.959 0.000 0.836 952 Y N -0.124 119.760 120.300 -0.694 0.000 2.981 952 Y HA -0.183 6.282 4.550 3.190 0.000 0.204 952 Y C -1.560 174.204 175.900 -0.228 0.000 1.265 952 Y CA -0.464 57.386 58.100 -0.416 0.000 0.941 952 Y CB -2.295 35.941 38.460 -0.374 0.000 1.254 952 Y HN 0.378 nan 8.280 nan 0.000 0.469 953 P HA 0.182 nan 4.420 nan 0.000 0.267 953 P C 1.190 178.503 177.300 0.022 0.000 1.205 953 P CA 1.622 64.734 63.100 0.020 0.000 0.765 953 P CB 1.250 32.997 31.700 0.079 0.000 0.828 954 G N 2.841 111.656 108.800 0.025 0.000 2.179 954 G HA2 -0.242 5.633 3.960 3.191 0.000 0.260 954 G HA3 -0.242 5.633 3.960 3.191 0.000 0.260 954 G C 0.023 174.927 174.900 0.006 0.000 0.977 954 G CA -0.213 44.898 45.100 0.018 0.000 0.641 954 G HN 0.525 nan 8.290 nan 0.000 0.533 955 I N 2.062 122.633 120.570 0.002 0.000 2.339 955 I HA 0.318 6.403 4.170 3.191 0.000 0.290 955 I C -2.112 173.985 176.117 -0.034 0.000 0.994 955 I CA -2.444 58.843 61.300 -0.022 0.000 1.191 955 I CB 1.788 39.770 38.000 -0.030 0.000 1.343 955 I HN -0.171 nan 8.210 nan 0.000 0.458 956 P HA 0.058 nan 4.420 nan 0.000 0.265 956 P C -1.888 175.380 177.300 -0.053 0.000 1.193 956 P CA -1.041 62.044 63.100 -0.025 0.000 0.765 956 P CB 0.055 31.747 31.700 -0.014 0.000 0.823 957 P HA -0.233 nan 4.420 nan 0.000 0.216 957 P C 1.222 178.479 177.300 -0.072 0.000 1.150 957 P CA 1.606 64.653 63.100 -0.089 0.000 0.843 957 P CB -0.101 31.578 31.700 -0.035 0.000 0.787 958 E N 0.403 120.611 120.200 0.013 0.000 2.333 958 E HA -0.180 6.085 4.350 3.191 0.000 0.198 958 E C 1.633 178.308 176.600 0.125 0.000 1.007 958 E CA 0.856 57.328 56.400 0.120 0.000 0.845 958 E CB -0.651 29.101 29.700 0.086 0.000 0.766 958 E HN 0.214 nan 8.360 nan 0.000 0.507 959 R N 0.221 120.725 120.500 0.006 0.000 2.235 959 R HA 0.066 6.320 4.340 3.191 0.000 0.213 959 R C 2.189 178.452 176.300 -0.061 0.000 1.059 959 R CA 0.225 56.316 56.100 -0.014 0.000 0.997 959 R CB -0.542 29.725 30.300 -0.055 0.000 0.884 959 R HN 0.208 nan 8.270 nan 0.000 0.462 960 L N -0.199 120.916 121.223 -0.180 0.000 2.191 960 L HA -0.086 6.169 4.340 3.191 0.000 0.212 960 L C 1.812 178.547 176.870 -0.225 0.000 1.103 960 L CA 1.391 56.035 54.840 -0.327 0.000 0.769 960 L CB -0.583 41.142 42.059 -0.556 0.000 0.908 960 L HN -0.021 nan 8.230 nan 0.000 0.438 961 F N -0.222 119.659 119.950 -0.115 0.000 2.025 961 F HA -0.296 6.146 4.527 3.192 0.000 0.297 961 F C 2.555 178.470 175.800 0.191 0.000 1.132 961 F CA 2.040 60.021 58.000 -0.032 0.000 1.191 961 F CB -0.896 37.998 39.000 -0.176 0.000 0.963 961 F HN 0.205 nan 8.300 nan 0.000 0.481 962 N N 0.420 119.290 118.700 0.284 0.000 2.120 962 N HA -0.174 6.480 4.740 3.191 0.000 0.188 962 N C 1.732 177.323 175.510 0.134 0.000 1.024 962 N CA 0.988 54.153 53.050 0.191 0.000 0.852 962 N CB -0.399 38.152 38.487 0.106 0.000 1.003 962 N HN 0.182 nan 8.380 nan 0.000 0.424 963 L N 0.368 121.622 121.223 0.052 0.000 2.017 963 L HA -0.024 6.230 4.340 3.191 0.000 0.208 963 L C 2.042 178.997 176.870 0.141 0.000 1.073 963 L CA 1.443 56.287 54.840 0.006 0.000 0.745 963 L CB -0.473 41.519 42.059 -0.113 0.000 0.894 963 L HN 0.280 nan 8.230 nan 0.000 0.432 964 L N -0.574 120.709 121.223 0.100 0.000 2.056 964 L HA -0.185 6.070 4.340 3.191 0.000 0.207 964 L C 2.962 179.926 176.870 0.156 0.000 1.078 964 L CA 1.535 56.468 54.840 0.154 0.000 0.749 964 L CB -1.049 41.091 42.059 0.134 0.000 0.901 964 L HN 0.277 nan 8.230 nan 0.000 0.433 965 K N 0.256 120.742 120.400 0.144 0.000 2.147 965 K HA -0.151 6.084 4.320 3.191 0.000 0.205 965 K C 1.928 178.558 176.600 0.050 0.000 1.049 965 K CA 1.826 58.126 56.287 0.021 0.000 0.936 965 K CB -1.618 30.857 32.500 -0.042 0.000 0.722 965 K HN 0.583 nan 8.250 nan 0.000 0.446 966 T N -4.070 110.561 114.554 0.129 0.000 3.169 966 T HA 0.390 6.654 4.350 3.191 0.000 0.250 966 T C 1.548 176.288 174.700 0.068 0.000 1.111 966 T CA 0.859 63.037 62.100 0.130 0.000 1.010 966 T CB -0.065 68.935 68.868 0.220 0.000 0.984 966 T HN 1.369 nan 8.240 nan 0.000 0.537 967 G N 0.948 109.797 108.800 0.081 0.000 2.157 967 G HA2 -0.217 5.657 3.960 3.191 0.000 0.239 967 G HA3 -0.217 5.657 3.960 3.191 0.000 0.239 967 G C -0.194 174.685 174.900 -0.035 0.000 0.982 967 G CA -0.123 44.982 45.100 0.007 0.000 0.650 967 G HN 0.739 nan 8.290 nan 0.000 0.527 968 H N 0.663 119.767 119.070 0.056 0.000 2.652 968 H HA 0.741 7.211 4.556 3.191 0.000 0.349 968 H C 0.897 176.253 175.328 0.047 0.000 1.099 968 H CA 0.235 56.314 56.048 0.052 0.000 1.417 968 H CB 0.620 30.407 29.762 0.043 0.000 1.457 968 H HN 0.213 nan 8.280 nan 0.000 0.568 969 R N 1.588 122.173 120.500 0.143 0.000 2.836 969 R HA 0.321 6.576 4.340 3.191 0.000 0.269 969 R C -0.273 175.999 176.300 -0.048 0.000 1.010 969 R CA -1.100 54.995 56.100 -0.009 0.000 0.930 969 R CB 1.410 31.740 30.300 0.050 0.000 1.218 969 R HN 0.631 nan 8.270 nan 0.000 0.473 970 M N 1.951 121.318 119.600 -0.389 0.000 2.246 970 M HA 0.025 6.420 4.480 3.191 0.000 0.327 970 M C 1.114 177.510 176.300 0.159 0.000 1.090 970 M CA 0.791 55.884 55.300 -0.345 0.000 1.087 970 M CB 0.110 32.144 32.600 -0.944 0.000 1.587 970 M HN 0.727 nan 8.290 nan 0.000 0.444 971 E N 2.956 123.248 120.200 0.153 0.000 2.374 971 E HA 0.188 6.452 4.350 3.191 0.000 0.260 971 E C -0.050 176.586 176.600 0.061 0.000 1.101 971 E CA -0.650 55.836 56.400 0.144 0.000 0.907 971 E CB 0.460 30.195 29.700 0.059 0.000 1.014 971 E HN 0.719 nan 8.360 nan 0.000 0.427 972 R N 2.420 122.579 120.500 -0.568 0.000 2.446 972 R HA 0.089 6.343 4.340 3.191 0.000 0.314 972 R C -1.957 174.182 176.300 -0.268 0.000 1.003 972 R CA -0.987 54.608 56.100 -0.842 0.000 1.018 972 R CB -0.014 29.578 30.300 -1.181 0.000 0.945 972 R HN 0.438 nan 8.270 nan 0.000 0.419 973 P HA 0.039 nan 4.420 nan 0.000 0.272 973 P C -0.366 176.822 177.300 -0.186 0.000 1.240 973 P CA -0.319 62.662 63.100 -0.198 0.000 0.791 973 P CB 0.655 32.084 31.700 -0.452 0.000 0.978 974 D N 0.085 120.389 120.400 -0.159 0.000 2.144 974 D HA -0.148 6.406 4.640 3.191 0.000 0.199 974 D C 1.300 177.537 176.300 -0.106 0.000 0.984 974 D CA 1.414 55.345 54.000 -0.115 0.000 0.834 974 D CB -0.658 40.089 40.800 -0.088 0.000 0.955 974 D HN 0.397 nan 8.370 nan 0.000 0.465 975 N N -0.269 118.346 118.700 -0.142 0.000 2.434 975 N HA -0.052 6.603 4.740 3.191 0.000 0.196 975 N C -1.009 174.449 175.510 -0.087 0.000 1.183 975 N CA -0.079 52.909 53.050 -0.104 0.000 0.849 975 N CB -0.069 38.303 38.487 -0.193 0.000 0.992 975 N HN 0.004 nan 8.380 nan 0.000 0.460 976 C N 1.019 120.260 119.300 -0.097 0.000 2.351 976 C HA 0.675 7.049 4.460 3.191 0.000 0.326 976 C C 0.705 175.675 174.990 -0.033 0.000 1.272 976 C CA -0.770 58.206 59.018 -0.070 0.000 1.650 976 C CB -0.343 27.344 27.740 -0.088 0.000 2.257 976 C HN 0.543 nan 8.230 nan 0.000 0.505 977 S N 3.670 119.368 115.700 -0.003 0.000 2.608 977 S HA 0.389 6.774 4.470 3.191 0.000 0.261 977 S C 1.141 175.765 174.600 0.040 0.000 1.314 977 S CA 0.617 58.823 58.200 0.010 0.000 0.992 977 S CB 0.951 64.158 63.200 0.012 0.000 0.935 977 S HN 1.112 nan 8.310 nan 0.000 0.564 978 E N 0.738 120.962 120.200 0.040 0.000 2.077 978 E HA -0.069 6.196 4.350 3.191 0.000 0.193 978 E C 2.319 178.967 176.600 0.079 0.000 0.989 978 E CA 2.125 58.571 56.400 0.076 0.000 0.800 978 E CB -2.033 27.697 29.700 0.050 0.000 0.746 978 E HN 1.008 nan 8.360 nan 0.000 0.452 979 E N -0.194 120.031 120.200 0.041 0.000 2.077 979 E HA -0.053 6.211 4.350 3.191 0.000 0.193 979 E C 2.058 178.669 176.600 0.018 0.000 0.989 979 E CA 1.938 58.351 56.400 0.021 0.000 0.800 979 E CB -0.615 29.093 29.700 0.012 0.000 0.746 979 E HN 0.564 nan 8.360 nan 0.000 0.452 980 M N -0.683 118.937 119.600 0.034 0.000 2.175 980 M HA 0.002 6.397 4.480 3.191 0.000 0.264 980 M C 2.141 178.464 176.300 0.038 0.000 1.063 980 M CA 1.660 56.977 55.300 0.028 0.000 1.119 980 M CB -0.458 32.158 32.600 0.028 0.000 1.377 980 M HN 0.455 nan 8.290 nan 0.000 0.415 981 Y N 0.685 120.947 120.300 -0.062 0.000 2.200 981 Y HA -0.111 6.353 4.550 3.190 0.000 0.290 981 Y C 2.529 178.361 175.900 -0.112 0.000 1.137 981 Y CA 2.887 60.944 58.100 -0.073 0.000 1.163 981 Y CB -0.891 37.555 38.460 -0.023 0.000 0.988 981 Y HN 0.303 nan 8.280 nan 0.000 0.518 982 R N 0.512 120.946 120.500 -0.110 0.000 2.105 982 R HA -0.158 6.097 4.340 3.191 0.000 0.239 982 R C 2.136 178.282 176.300 -0.256 0.000 1.135 982 R CA 1.711 57.692 56.100 -0.199 0.000 0.967 982 R CB -1.760 28.491 30.300 -0.083 0.000 0.861 982 R HN 0.526 nan 8.270 nan 0.000 0.442 983 L N 0.259 121.365 121.223 -0.194 0.000 2.017 983 L HA -0.045 6.210 4.340 3.191 0.000 0.208 983 L C 2.611 179.261 176.870 -0.368 0.000 1.073 983 L CA 2.240 56.961 54.840 -0.198 0.000 0.745 983 L CB -0.341 41.668 42.059 -0.084 0.000 0.894 983 L HN 0.498 nan 8.230 nan 0.000 0.432 984 M N -1.270 118.029 119.600 -0.501 0.000 2.080 984 M HA -0.268 6.126 4.480 3.191 0.000 0.260 984 M C 2.250 177.719 176.300 -1.384 0.000 1.068 984 M CA 1.893 56.590 55.300 -1.005 0.000 1.109 984 M CB -0.574 31.439 32.600 -0.978 0.000 1.342 984 M HN 0.292 nan 8.290 nan 0.000 0.405 985 L N -0.319 120.338 121.223 -0.944 0.000 2.083 985 L HA -0.231 6.023 4.340 3.191 0.000 0.209 985 L C 2.536 179.154 176.870 -0.419 0.000 1.083 985 L CA 1.330 55.799 54.840 -0.618 0.000 0.752 985 L CB -0.614 41.136 42.059 -0.516 0.000 0.899 985 L HN 0.418 nan 8.230 nan 0.000 0.433 986 Q N -0.968 118.603 119.800 -0.380 0.000 2.084 986 Q HA -0.214 6.041 4.340 3.191 0.000 0.202 986 Q C 2.448 178.293 176.000 -0.259 0.000 0.978 986 Q CA 1.772 57.427 55.803 -0.246 0.000 0.844 986 Q CB -0.316 28.306 28.738 -0.193 0.000 0.898 986 Q HN 0.559 nan 8.270 nan 0.000 0.426 987 C N -0.440 118.614 119.300 -0.410 0.000 2.410 987 C HA -0.135 6.239 4.460 3.191 0.000 0.281 987 C C 1.250 176.060 174.990 -0.300 0.000 1.318 987 C CA 0.288 59.084 59.018 -0.369 0.000 1.776 987 C CB -0.845 26.617 27.740 -0.462 0.000 1.942 987 C HN 0.624 nan 8.230 nan 0.000 0.508 988 W N 0.476 121.492 121.300 -0.473 0.000 3.102 988 W HA 0.249 6.822 4.660 3.189 0.000 0.401 988 W C 0.578 176.887 176.519 -0.350 0.000 1.070 988 W CA -0.899 55.890 57.345 -0.927 0.000 1.921 988 W CB -1.008 27.763 29.460 -1.149 0.000 1.118 988 W HN 0.023 nan 8.180 nan 0.000 0.647 989 K N 1.152 121.583 120.400 0.053 0.000 2.489 989 K HA -0.105 6.130 4.320 3.191 0.000 0.278 989 K C 1.307 178.066 176.600 0.265 0.000 1.000 989 K CA 0.098 56.453 56.287 0.112 0.000 1.012 989 K CB 1.143 33.674 32.500 0.052 0.000 0.903 989 K HN 0.368 nan 8.250 nan 0.000 0.485 990 Q N 1.464 121.397 119.800 0.223 0.000 2.096 990 Q HA -0.168 6.086 4.340 3.191 0.000 0.204 990 Q C 0.777 176.865 176.000 0.146 0.000 0.982 990 Q CA 1.994 57.927 55.803 0.218 0.000 0.850 990 Q CB -0.010 28.798 28.738 0.116 0.000 0.901 990 Q HN 0.791 nan 8.270 nan 0.000 0.422 991 E N 1.067 121.326 120.200 0.099 0.000 2.180 991 E HA 0.118 6.382 4.350 3.191 0.000 0.283 991 E C -2.326 174.320 176.600 0.077 0.000 1.061 991 E CA -1.660 54.779 56.400 0.064 0.000 0.861 991 E CB 0.419 30.140 29.700 0.036 0.000 1.056 991 E HN 0.307 nan 8.360 nan 0.000 0.407 992 P HA -0.134 nan 4.420 nan 0.000 0.218 992 P C 0.473 177.800 177.300 0.045 0.000 1.148 992 P CA 0.798 63.946 63.100 0.079 0.000 0.822 992 P CB 0.467 32.203 31.700 0.061 0.000 0.784 993 D N -1.325 119.093 120.400 0.029 0.000 2.348 993 D HA -0.065 6.489 4.640 3.191 0.000 0.216 993 D C 1.525 177.828 176.300 0.005 0.000 0.970 993 D CA 0.637 54.645 54.000 0.013 0.000 0.889 993 D CB -0.172 40.635 40.800 0.011 0.000 0.912 993 D HN 0.114 nan 8.370 nan 0.000 0.524 994 K N 0.101 120.508 120.400 0.012 0.000 2.400 994 K HA 0.131 6.366 4.320 3.191 0.000 0.194 994 K C 1.049 177.639 176.600 -0.016 0.000 1.033 994 K CA -0.059 56.228 56.287 -0.000 0.000 1.021 994 K CB 0.243 32.747 32.500 0.007 0.000 0.808 994 K HN 0.268 nan 8.250 nan 0.000 0.505 995 R N 1.536 122.030 120.500 -0.010 0.000 2.582 995 R HA 0.201 6.456 4.340 3.191 0.000 0.271 995 R C -2.376 173.876 176.300 -0.081 0.000 1.078 995 R CA -1.802 54.272 56.100 -0.043 0.000 1.127 995 R CB -0.086 30.206 30.300 -0.013 0.000 1.038 995 R HN 0.130 nan 8.270 nan 0.000 0.500 996 P HA 0.003 nan 4.420 nan 0.000 0.272 996 P C -0.337 176.846 177.300 -0.194 0.000 1.240 996 P CA -0.276 62.744 63.100 -0.134 0.000 0.791 996 P CB 0.578 32.193 31.700 -0.142 0.000 0.978 997 V N -1.880 117.940 119.914 -0.157 0.000 2.973 997 V HA 0.279 6.314 4.120 3.191 0.000 0.314 997 V C 1.322 177.290 176.094 -0.209 0.000 1.066 997 V CA -0.344 61.843 62.300 -0.188 0.000 1.021 997 V CB -0.099 31.686 31.823 -0.064 0.000 1.076 997 V HN 0.282 nan 8.190 nan 0.000 0.462 998 F N 1.486 121.371 119.950 -0.110 0.000 2.202 998 F HA -0.013 6.431 4.527 3.195 0.000 0.301 998 F C 2.656 178.367 175.800 -0.148 0.000 1.082 998 F CA 2.189 60.077 58.000 -0.187 0.000 1.313 998 F CB -0.961 37.919 39.000 -0.199 0.000 1.024 998 F HN 0.678 nan 8.300 nan 0.000 0.495 999 A N -0.219 122.653 122.820 0.087 0.000 1.940 999 A HA -0.210 6.024 4.320 3.191 0.000 0.219 999 A C 2.009 179.614 177.584 0.036 0.000 1.176 999 A CA 2.192 54.260 52.037 0.051 0.000 0.631 999 A CB -0.710 18.320 19.000 0.049 0.000 0.814 999 A HN 0.280 nan 8.150 nan 0.000 0.446 1000 D N -0.384 120.019 120.400 0.005 0.000 2.162 1000 D HA -0.000 6.555 4.640 3.191 0.000 0.203 1000 D C 1.894 178.193 176.300 -0.002 0.000 0.967 1000 D CA 0.720 54.720 54.000 -0.001 0.000 0.840 1000 D CB -0.241 40.542 40.800 -0.027 0.000 0.972 1000 D HN 0.514 nan 8.370 nan 0.000 0.482 1001 I N 0.870 121.416 120.570 -0.041 0.000 2.163 1001 I HA -0.265 5.820 4.170 3.191 0.000 0.243 1001 I C 2.333 178.478 176.117 0.047 0.000 1.085 1001 I CA 0.840 62.116 61.300 -0.040 0.000 1.347 1001 I CB -0.166 37.726 38.000 -0.181 0.000 1.044 1001 I HN -0.110 nan 8.210 nan 0.000 0.408 1002 S N 0.567 116.296 115.700 0.047 0.000 2.359 1002 S HA -0.229 6.155 4.470 3.191 0.000 0.224 1002 S C 2.062 176.831 174.600 0.280 0.000 1.035 1002 S CA 1.335 59.627 58.200 0.152 0.000 1.018 1002 S CB -0.299 62.918 63.200 0.030 0.000 0.876 1002 S HN 0.337 nan 8.310 nan 0.000 0.448 1003 K N 1.415 121.916 120.400 0.168 0.000 2.032 1003 K HA -0.189 6.046 4.320 3.191 0.000 0.209 1003 K C 1.309 177.973 176.600 0.107 0.000 1.048 1003 K CA 1.785 58.153 56.287 0.135 0.000 0.927 1003 K CB -0.588 31.962 32.500 0.083 0.000 0.712 1003 K HN 0.249 nan 8.250 nan 0.000 0.441 1004 D N 0.966 121.417 120.400 0.086 0.000 2.149 1004 D HA -0.157 6.398 4.640 3.191 0.000 0.198 1004 D C 2.130 178.483 176.300 0.088 0.000 0.990 1004 D CA 0.980 55.019 54.000 0.064 0.000 0.839 1004 D CB -0.154 40.672 40.800 0.043 0.000 0.948 1004 D HN 0.252 nan 8.370 nan 0.000 0.460 1005 L N 0.635 121.951 121.223 0.155 0.000 2.109 1005 L HA -0.107 6.148 4.340 3.191 0.000 0.207 1005 L C 2.342 179.271 176.870 0.097 0.000 1.086 1005 L CA 0.921 55.868 54.840 0.178 0.000 0.760 1005 L CB -0.304 41.946 42.059 0.318 0.000 0.910 1005 L HN -0.052 nan 8.230 nan 0.000 0.437 1006 E N 0.004 120.261 120.200 0.095 0.000 2.058 1006 E HA -0.226 6.038 4.350 3.191 0.000 0.194 1006 E C 2.170 178.747 176.600 -0.039 0.000 0.997 1006 E CA 1.045 57.412 56.400 -0.056 0.000 0.801 1006 E CB 0.045 29.746 29.700 0.001 0.000 0.746 1006 E HN 0.236 nan 8.360 nan 0.000 0.450 1007 K N 0.410 120.814 120.400 0.006 0.000 2.032 1007 K HA -0.124 6.110 4.320 3.191 0.000 0.209 1007 K C 2.112 178.706 176.600 -0.010 0.000 1.048 1007 K CA 1.373 57.659 56.287 -0.002 0.000 0.927 1007 K CB -0.385 32.122 32.500 0.012 0.000 0.712 1007 K HN 0.251 nan 8.250 nan 0.000 0.441 1008 M N -0.199 119.402 119.600 0.001 0.000 2.108 1008 M HA -0.182 6.212 4.480 3.191 0.000 0.261 1008 M C 2.364 178.648 176.300 -0.026 0.000 1.066 1008 M CA 1.451 56.748 55.300 -0.004 0.000 1.107 1008 M CB -0.327 32.281 32.600 0.014 0.000 1.356 1008 M HN 0.054 nan 8.290 nan 0.000 0.406 1009 M N 0.103 119.675 119.600 -0.047 0.000 2.067 1009 M HA -0.135 6.259 4.480 3.191 0.000 0.260 1009 M C 1.988 178.244 176.300 -0.074 0.000 1.069 1009 M CA 1.611 56.863 55.300 -0.079 0.000 1.117 1009 M CB -0.506 32.010 32.600 -0.141 0.000 1.334 1009 M HN 0.078 nan 8.290 nan 0.000 0.407 1010 V N 0.242 120.113 119.914 -0.073 0.000 2.427 1010 V HA -0.227 5.808 4.120 3.191 0.000 0.248 1010 V C 1.497 177.565 176.094 -0.044 0.000 1.051 1010 V CA 1.729 63.991 62.300 -0.062 0.000 1.048 1010 V CB -0.555 31.233 31.823 -0.058 0.000 0.666 1010 V HN 0.521 nan 8.190 nan 0.000 0.456 1011 K N -0.179 120.200 120.400 -0.035 0.000 2.591 1011 K HA 0.196 6.430 4.320 3.191 0.000 0.197 1011 K C 0.500 177.083 176.600 -0.029 0.000 1.026 1011 K CA -0.057 56.213 56.287 -0.027 0.000 1.127 1011 K CB -0.011 32.477 32.500 -0.019 0.000 0.871 1011 K HN 0.304 nan 8.250 nan 0.000 0.507 1012 R N 0.000 120.478 120.500 -0.037 0.000 2.786 1012 R HA 0.000 6.255 4.340 3.191 0.000 0.208 1012 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 1012 R CB 0.000 30.279 30.300 -0.036 0.000 0.687 1012 R HN 0.000 nan 8.270 nan 0.000 0.535