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 3frp_1_G DATA FIRST_RESID 717 DATA SEQUENCE FIADSDIISR SDFPKSWLWL TKDLTEEPNS QGISSKTMSF YLRDSITTWV DATA SEQUENCE VLAVSFTPTK GICVAEPYEI RVMKVFFIDL QMPYSVVKNE QVEIRAILHN DATA SEQUENCE YVNEDIYVRV ELLYNPAFCS ASTKGQRYRQ QFPIKALSSR AVPFVIVPLE DATA SEQUENCE QGLHDVEIKA SVQEALWSDG VRKKLKVVPE GVQKSIVTIV KLDPXXXXXX DATA SEQUENCE XTQLEVIKAR XXXXXXXXTE IETKIIIQGD 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 717 F HA 0.000 nan 4.527 nan 0.000 0.279 717 F C 0.000 175.790 175.800 -0.016 0.000 0.967 717 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 717 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 718 I N 1.293 121.970 120.570 0.178 0.000 2.813 718 I HA 0.554 4.725 4.170 0.003 0.000 0.287 718 I C 0.485 176.651 176.117 0.082 0.000 1.196 718 I CA -0.185 61.171 61.300 0.094 0.000 1.421 718 I CB 0.840 38.877 38.000 0.061 0.000 1.365 718 I HN 0.520 nan 8.210 nan 0.000 0.591 719 A N 4.312 127.165 122.820 0.055 0.000 2.462 719 A HA 0.054 4.376 4.320 0.003 0.000 0.243 719 A C 1.114 178.719 177.584 0.035 0.000 1.076 719 A CA 0.150 52.210 52.037 0.039 0.000 0.773 719 A CB 0.156 19.174 19.000 0.030 0.000 1.010 719 A HN 0.947 nan 8.150 nan 0.000 0.493 720 D N 1.621 122.035 120.400 0.024 0.000 2.378 720 D HA -0.091 4.550 4.640 0.003 0.000 0.222 720 D C 1.217 177.534 176.300 0.029 0.000 0.980 720 D CA 1.408 55.423 54.000 0.026 0.000 0.907 720 D CB -0.244 40.565 40.800 0.015 0.000 0.899 720 D HN 0.315 nan 8.370 nan 0.000 0.527 721 S N -0.042 115.674 115.700 0.025 0.000 2.447 721 S HA -0.111 4.361 4.470 0.003 0.000 0.233 721 S C 1.389 176.003 174.600 0.025 0.000 1.006 721 S CA 0.906 59.119 58.200 0.022 0.000 0.957 721 S CB -0.003 63.208 63.200 0.018 0.000 0.773 721 S HN 0.305 nan 8.310 nan 0.000 0.507 722 D N 1.441 121.860 120.400 0.031 0.000 2.144 722 D HA 0.065 4.707 4.640 0.003 0.000 0.207 722 D C 0.407 176.732 176.300 0.042 0.000 0.970 722 D CA 0.318 54.337 54.000 0.033 0.000 0.853 722 D CB -0.048 40.773 40.800 0.035 0.000 1.007 722 D HN 0.306 nan 8.370 nan 0.000 0.469 723 I N 1.912 122.516 120.570 0.056 0.000 2.578 723 I HA 0.039 4.210 4.170 0.003 0.000 0.286 723 I C -0.150 176.002 176.117 0.058 0.000 1.126 723 I CA -0.097 61.246 61.300 0.072 0.000 1.380 723 I CB 0.269 38.327 38.000 0.097 0.000 1.408 723 I HN -0.138 nan 8.210 nan 0.000 0.532 724 I N 6.346 126.947 120.570 0.051 0.000 2.297 724 I HA 0.109 4.281 4.170 0.003 0.000 0.291 724 I C 0.713 176.857 176.117 0.045 0.000 1.033 724 I CA 0.049 61.370 61.300 0.035 0.000 1.253 724 I CB 0.847 38.856 38.000 0.015 0.000 1.396 724 I HN 0.653 nan 8.210 nan 0.000 0.476 725 S N 6.404 122.133 115.700 0.049 0.000 2.525 725 S HA 0.269 4.740 4.470 0.003 0.000 0.285 725 S C 0.406 175.037 174.600 0.052 0.000 1.283 725 S CA -0.754 57.487 58.200 0.069 0.000 1.072 725 S CB 0.222 63.466 63.200 0.073 0.000 0.867 725 S HN 0.513 nan 8.310 nan 0.000 0.492 726 R N 2.038 122.588 120.500 0.084 0.000 2.640 726 R HA 0.193 4.535 4.340 0.003 0.000 0.270 726 R C 1.060 177.356 176.300 -0.005 0.000 1.024 726 R CA 0.505 56.631 56.100 0.044 0.000 1.085 726 R CB 0.183 30.586 30.300 0.172 0.000 0.963 726 R HN 1.006 nan 8.270 nan 0.000 0.426 727 S N -1.173 114.268 115.700 -0.432 0.000 2.648 727 S HA -0.046 4.426 4.470 0.003 0.000 0.270 727 S C -0.293 173.638 174.600 -1.114 0.000 1.034 727 S CA -0.510 57.329 58.200 -0.603 0.000 1.376 727 S CB 0.335 63.419 63.200 -0.192 0.000 1.227 727 S HN 0.584 nan 8.310 nan 0.000 0.676 728 D N 1.720 121.468 120.400 -1.087 0.000 2.500 728 D HA 0.413 5.054 4.640 0.003 0.000 0.219 728 D C -1.280 174.616 176.300 -0.673 0.000 1.137 728 D CA -0.482 53.114 54.000 -0.674 0.000 0.946 728 D CB -0.347 40.219 40.800 -0.390 0.000 1.022 728 D HN 0.292 nan 8.370 nan 0.000 0.518 729 F N 4.135 124.098 119.950 0.020 0.000 2.371 729 F HA 0.347 4.876 4.527 0.002 0.000 0.343 729 F C -1.726 174.140 175.800 0.111 0.000 1.150 729 F CA -2.097 55.952 58.000 0.080 0.000 1.220 729 F CB 0.277 39.314 39.000 0.060 0.000 1.475 729 F HN 0.095 nan 8.300 nan 0.000 0.521 730 P HA 0.231 nan 4.420 nan 0.000 0.277 730 P C 0.103 177.625 177.300 0.370 0.000 1.240 730 P CA -0.477 62.750 63.100 0.212 0.000 0.798 730 P CB 1.747 33.506 31.700 0.098 0.000 0.979 731 K N 0.076 120.645 120.400 0.283 0.000 2.418 731 K HA 0.114 4.436 4.320 0.003 0.000 0.195 731 K C 0.484 177.287 176.600 0.338 0.000 1.035 731 K CA 0.439 56.899 56.287 0.290 0.000 1.003 731 K CB 0.118 32.720 32.500 0.169 0.000 0.793 731 K HN 0.664 nan 8.250 nan 0.000 0.494 732 S N -0.373 115.528 115.700 0.335 0.000 2.558 732 S HA 0.532 5.004 4.470 0.003 0.000 0.277 732 S C -1.492 173.308 174.600 0.333 0.000 1.143 732 S CA -1.262 57.107 58.200 0.282 0.000 0.865 732 S CB 1.257 64.517 63.200 0.100 0.000 1.102 732 S HN 0.337 nan 8.310 nan 0.000 0.454 733 W N 0.165 121.437 121.300 -0.046 0.000 2.798 733 W HA 0.664 5.324 4.660 0.000 0.000 0.434 733 W C -0.554 175.930 176.519 -0.058 0.000 1.055 733 W CA -0.934 56.371 57.345 -0.067 0.000 1.205 733 W CB -0.292 29.076 29.460 -0.154 0.000 1.460 733 W HN 1.339 nan 8.180 nan 0.000 0.609 734 L N 1.038 122.261 121.223 0.001 0.000 4.040 734 L HA -0.219 4.123 4.340 0.003 0.000 0.410 734 L C 0.217 177.042 176.870 -0.076 0.000 1.187 734 L CA 0.632 55.320 54.840 -0.253 0.000 0.956 734 L CB -1.085 40.459 42.059 -0.859 0.000 2.022 734 L HN 0.577 nan 8.230 nan 0.000 0.897 735 W N 2.267 123.495 121.300 -0.121 0.000 1.839 735 W HA 0.447 5.107 4.660 -0.000 0.000 0.489 735 W C -0.541 175.936 176.519 -0.069 0.000 0.789 735 W CA -0.382 56.910 57.345 -0.087 0.000 1.900 735 W CB -0.203 29.234 29.460 -0.039 0.000 1.773 735 W HN 0.145 nan 8.180 nan 0.000 0.251 736 L N 2.809 123.867 121.223 -0.275 0.000 2.309 736 L HA 0.558 4.900 4.340 0.003 0.000 0.261 736 L C 0.380 177.042 176.870 -0.346 0.000 1.021 736 L CA -0.758 53.923 54.840 -0.264 0.000 0.823 736 L CB 2.342 44.309 42.059 -0.153 0.000 1.366 736 L HN -0.136 nan 8.230 nan 0.000 0.423 737 T N 0.229 114.630 114.554 -0.256 0.000 2.924 737 T HA 0.731 5.083 4.350 0.003 0.000 0.291 737 T C -1.172 173.447 174.700 -0.134 0.000 1.045 737 T CA -0.510 61.461 62.100 -0.215 0.000 1.015 737 T CB 1.580 70.327 68.868 -0.201 0.000 1.103 737 T HN 0.533 nan 8.240 nan 0.000 0.496 738 K N 2.266 122.603 120.400 -0.105 0.000 2.582 738 K HA 0.413 4.735 4.320 0.003 0.000 0.259 738 K C -2.162 174.404 176.600 -0.056 0.000 0.973 738 K CA -0.447 55.794 56.287 -0.077 0.000 0.880 738 K CB 1.349 33.797 32.500 -0.086 0.000 1.310 738 K HN 0.582 nan 8.250 nan 0.000 0.443 739 D N 2.793 123.167 120.400 -0.042 0.000 2.198 739 D HA 0.265 4.907 4.640 0.003 0.000 0.245 739 D C -0.201 176.080 176.300 -0.033 0.000 1.079 739 D CA -0.227 53.754 54.000 -0.032 0.000 0.854 739 D CB 1.098 41.884 40.800 -0.023 0.000 1.148 739 D HN 0.350 nan 8.370 nan 0.000 0.456 740 L N 2.810 124.013 121.223 -0.034 0.000 2.399 740 L HA 0.146 4.487 4.340 0.003 0.000 0.257 740 L C 1.340 178.191 176.870 -0.031 0.000 1.236 740 L CA -0.127 54.692 54.840 -0.035 0.000 1.144 740 L CB -0.496 41.539 42.059 -0.039 0.000 1.379 740 L HN 0.483 nan 8.230 nan 0.000 0.414 741 T N -3.452 111.086 114.554 -0.026 0.000 3.129 741 T HA 0.084 4.435 4.350 0.003 0.000 0.251 741 T C 0.677 175.364 174.700 -0.022 0.000 1.117 741 T CA -0.323 61.764 62.100 -0.023 0.000 1.034 741 T CB 0.022 68.879 68.868 -0.019 0.000 0.968 741 T HN 0.325 nan 8.240 nan 0.000 0.526 742 E N 1.712 121.899 120.200 -0.023 0.000 2.409 742 E HA 0.265 4.616 4.350 0.003 0.000 0.257 742 E C 0.247 176.833 176.600 -0.022 0.000 1.150 742 E CA -0.096 56.291 56.400 -0.022 0.000 0.942 742 E CB 0.415 30.101 29.700 -0.023 0.000 0.979 742 E HN 0.336 nan 8.360 nan 0.000 0.447 743 E N 2.006 122.194 120.200 -0.020 0.000 2.266 743 E HA 0.210 4.561 4.350 0.003 0.000 0.277 743 E C -2.019 174.568 176.600 -0.021 0.000 1.018 743 E CA -1.836 54.552 56.400 -0.020 0.000 0.840 743 E CB 0.863 30.553 29.700 -0.017 0.000 1.082 743 E HN 0.343 nan 8.360 nan 0.000 0.395 744 P HA 0.015 nan 4.420 nan 0.000 0.274 744 P C -0.512 176.776 177.300 -0.020 0.000 1.231 744 P CA -0.326 62.760 63.100 -0.023 0.000 0.790 744 P CB 0.704 32.389 31.700 -0.025 0.000 0.951 745 N N 0.027 118.716 118.700 -0.020 0.000 2.460 745 N HA 0.054 4.796 4.740 0.003 0.000 0.296 745 N C 1.193 176.693 175.510 -0.016 0.000 1.319 745 N CA -0.437 52.603 53.050 -0.017 0.000 0.945 745 N CB -1.254 37.223 38.487 -0.017 0.000 1.096 745 N HN 0.213 nan 8.380 nan 0.000 0.538 746 S N -0.549 115.143 115.700 -0.014 0.000 2.370 746 S HA -0.133 4.339 4.470 0.003 0.000 0.226 746 S C 1.517 176.109 174.600 -0.014 0.000 1.033 746 S CA 1.039 59.232 58.200 -0.013 0.000 1.011 746 S CB -0.378 62.816 63.200 -0.011 0.000 0.852 746 S HN 0.489 nan 8.310 nan 0.000 0.457 747 Q N 0.281 120.072 119.800 -0.015 0.000 2.500 747 Q HA 0.111 4.452 4.340 0.003 0.000 0.213 747 Q C 1.498 177.487 176.000 -0.019 0.000 0.974 747 Q CA 0.752 56.545 55.803 -0.016 0.000 0.918 747 Q CB -0.732 27.996 28.738 -0.016 0.000 0.980 747 Q HN 0.694 nan 8.270 nan 0.000 0.505 748 G N 1.221 110.009 108.800 -0.020 0.000 2.160 748 G HA2 -0.277 3.685 3.960 0.003 0.000 0.251 748 G HA3 -0.277 3.685 3.960 0.003 0.000 0.251 748 G C 0.063 174.946 174.900 -0.027 0.000 1.008 748 G CA 0.167 45.253 45.100 -0.024 0.000 0.724 748 G HN 0.358 nan 8.290 nan 0.000 0.514 749 I N 1.329 121.883 120.570 -0.026 0.000 2.354 749 I HA 0.413 4.584 4.170 0.003 0.000 0.292 749 I C 0.353 176.453 176.117 -0.029 0.000 0.989 749 I CA -0.546 60.737 61.300 -0.029 0.000 1.188 749 I CB 1.862 39.846 38.000 -0.027 0.000 1.342 749 I HN 0.061 nan 8.210 nan 0.000 0.457 750 S N 3.663 119.344 115.700 -0.032 0.000 2.578 750 S HA 0.499 4.971 4.470 0.003 0.000 0.283 750 S C -0.349 174.231 174.600 -0.033 0.000 1.195 750 S CA -0.482 57.699 58.200 -0.032 0.000 1.050 750 S CB 1.684 64.864 63.200 -0.034 0.000 1.012 750 S HN 0.621 nan 8.310 nan 0.000 0.511 751 S N 1.669 117.351 115.700 -0.031 0.000 2.536 751 S HA 0.619 5.091 4.470 0.003 0.000 0.287 751 S C -1.445 173.136 174.600 -0.032 0.000 1.101 751 S CA -0.706 57.474 58.200 -0.033 0.000 0.950 751 S CB 0.753 63.934 63.200 -0.031 0.000 1.056 751 S HN 0.503 nan 8.310 nan 0.000 0.481 752 K N 3.494 123.873 120.400 -0.035 0.000 2.690 752 K HA 0.292 4.614 4.320 0.003 0.000 0.243 752 K C -1.214 175.367 176.600 -0.030 0.000 0.982 752 K CA -0.291 55.977 56.287 -0.031 0.000 0.955 752 K CB 1.293 33.772 32.500 -0.034 0.000 1.185 752 K HN 0.766 nan 8.250 nan 0.000 0.467 753 T N 4.457 118.995 114.554 -0.026 0.000 2.856 753 T HA 0.506 4.858 4.350 0.003 0.000 0.292 753 T C 0.543 175.236 174.700 -0.013 0.000 0.980 753 T CA -0.498 61.587 62.100 -0.024 0.000 1.091 753 T CB 0.514 69.366 68.868 -0.027 0.000 0.936 753 T HN 0.601 nan 8.240 nan 0.000 0.503 754 M N 0.196 119.799 119.600 0.005 0.000 2.501 754 M HA 0.761 5.242 4.480 0.003 0.000 0.293 754 M C -1.132 175.205 176.300 0.062 0.000 1.192 754 M CA -0.862 54.458 55.300 0.034 0.000 0.886 754 M CB 2.331 34.960 32.600 0.049 0.000 1.710 754 M HN 0.362 nan 8.290 nan 0.000 0.457 755 S N 2.325 118.050 115.700 0.043 0.000 2.532 755 S HA 0.964 5.436 4.470 0.003 0.000 0.301 755 S C -0.971 173.660 174.600 0.052 0.000 1.083 755 S CA -0.700 57.461 58.200 -0.066 0.000 1.025 755 S CB 1.140 64.250 63.200 -0.150 0.000 1.056 755 S HN 0.768 nan 8.310 nan 0.000 0.494 756 F N -1.481 118.350 119.950 -0.198 0.000 2.773 756 F HA 0.702 5.231 4.527 0.004 0.000 0.314 756 F C -2.093 173.546 175.800 -0.269 0.000 1.160 756 F CA -1.673 56.207 58.000 -0.199 0.000 0.920 756 F CB 0.629 39.655 39.000 0.043 0.000 1.323 756 F HN 0.426 nan 8.300 nan 0.000 0.457 757 Y N 2.038 122.458 120.300 0.199 0.000 2.361 757 Y HA 0.650 5.201 4.550 0.002 0.000 0.332 757 Y C 0.252 176.262 175.900 0.185 0.000 1.101 757 Y CA -1.160 56.987 58.100 0.077 0.000 1.137 757 Y CB 1.113 39.586 38.460 0.020 0.000 1.207 757 Y HN 0.497 nan 8.280 nan 0.000 0.463 758 L N 3.857 125.252 121.223 0.287 0.000 2.473 758 L HA 0.232 4.574 4.340 0.003 0.000 0.268 758 L C 0.668 177.493 176.870 -0.076 0.000 1.215 758 L CA -0.612 54.343 54.840 0.192 0.000 0.823 758 L CB 0.155 42.401 42.059 0.312 0.000 1.099 758 L HN 0.603 nan 8.230 nan 0.000 0.483 759 R N 0.871 121.190 120.500 -0.301 0.000 2.527 759 R HA 0.165 4.506 4.340 0.003 0.000 0.236 759 R C 0.316 176.640 176.300 0.039 0.000 1.257 759 R CA -0.677 55.258 56.100 -0.275 0.000 1.088 759 R CB -0.008 29.957 30.300 -0.559 0.000 1.396 759 R HN 0.500 nan 8.270 nan 0.000 0.571 760 D N 0.243 120.646 120.400 0.005 0.000 2.347 760 D HA 0.021 4.663 4.640 0.003 0.000 0.213 760 D C -0.134 176.354 176.300 0.313 0.000 0.985 760 D CA 0.620 54.663 54.000 0.071 0.000 0.879 760 D CB 0.070 40.751 40.800 -0.198 0.000 0.919 760 D HN 0.217 nan 8.370 nan 0.000 0.526 761 S N 0.696 116.663 115.700 0.444 0.000 2.531 761 S HA 0.228 4.699 4.470 0.003 0.000 0.279 761 S C 0.648 175.254 174.600 0.010 0.000 1.305 761 S CA -0.403 57.993 58.200 0.327 0.000 1.058 761 S CB 1.063 64.409 63.200 0.242 0.000 0.899 761 S HN 0.083 nan 8.310 nan 0.000 0.493 762 I N 3.325 123.799 120.570 -0.160 0.000 2.322 762 I HA 0.387 4.558 4.170 0.003 0.000 0.292 762 I C 0.684 176.588 176.117 -0.356 0.000 1.060 762 I CA 0.291 61.394 61.300 -0.329 0.000 1.309 762 I CB 0.688 38.312 38.000 -0.627 0.000 1.415 762 I HN 0.689 nan 8.210 nan 0.000 0.492 763 T N 3.059 117.382 114.554 -0.385 0.000 2.660 763 T HA 0.257 4.608 4.350 0.003 0.000 0.299 763 T C -1.078 173.358 174.700 -0.440 0.000 1.763 763 T CA -0.505 61.341 62.100 -0.423 0.000 0.959 763 T CB 1.237 69.780 68.868 -0.543 0.000 1.935 763 T HN 0.386 nan 8.240 nan 0.000 0.470 764 T N 1.647 115.964 114.554 -0.396 0.000 2.855 764 T HA 0.636 4.988 4.350 0.003 0.000 0.281 764 T C -1.189 173.318 174.700 -0.323 0.000 1.007 764 T CA -0.279 61.642 62.100 -0.298 0.000 1.009 764 T CB 0.718 69.490 68.868 -0.161 0.000 0.983 764 T HN 0.475 nan 8.240 nan 0.000 0.455 765 W N 2.157 123.474 121.300 0.028 0.000 2.433 765 W HA 0.552 5.214 4.660 0.003 0.000 0.315 765 W C -0.162 176.336 176.519 -0.034 0.000 1.087 765 W CA -1.108 56.264 57.345 0.045 0.000 1.205 765 W CB 1.099 30.635 29.460 0.127 0.000 1.288 765 W HN 0.482 nan 8.180 nan 0.000 0.504 766 V N 2.082 122.126 119.914 0.216 0.000 2.394 766 V HA 0.629 4.751 4.120 0.003 0.000 0.282 766 V C -0.236 175.901 176.094 0.072 0.000 1.031 766 V CA -1.150 61.206 62.300 0.094 0.000 0.881 766 V CB 0.613 32.473 31.823 0.062 0.000 0.982 766 V HN 0.403 nan 8.190 nan 0.000 0.451 767 V N 4.189 124.139 119.914 0.059 0.000 2.347 767 V HA 0.743 4.865 4.120 0.003 0.000 0.280 767 V C -0.544 175.570 176.094 0.034 0.000 1.021 767 V CA -0.587 61.719 62.300 0.009 0.000 0.847 767 V CB 1.170 33.004 31.823 0.017 0.000 0.990 767 V HN 0.868 nan 8.190 nan 0.000 0.444 768 L N 5.767 126.990 121.223 -0.000 0.000 2.296 768 L HA 0.924 5.266 4.340 0.003 0.000 0.286 768 L C 0.269 177.129 176.870 -0.017 0.000 1.023 768 L CA -0.446 54.403 54.840 0.014 0.000 0.812 768 L CB 1.167 43.246 42.059 0.033 0.000 1.223 768 L HN 1.025 nan 8.230 nan 0.000 0.421 769 A N 5.463 128.275 122.820 -0.014 0.000 2.303 769 A HA 0.723 5.045 4.320 0.003 0.000 0.320 769 A C -0.989 176.580 177.584 -0.025 0.000 1.192 769 A CA -0.388 51.625 52.037 -0.040 0.000 0.821 769 A CB 1.141 20.114 19.000 -0.045 0.000 1.188 769 A HN 0.973 nan 8.150 nan 0.000 0.492 770 V N 1.343 121.235 119.914 -0.036 0.000 2.540 770 V HA 0.902 5.023 4.120 0.003 0.000 0.302 770 V C -0.090 175.996 176.094 -0.014 0.000 1.035 770 V CA -0.132 62.160 62.300 -0.014 0.000 0.873 770 V CB 1.003 32.827 31.823 0.001 0.000 0.992 770 V HN 1.216 nan 8.190 nan 0.000 0.428 771 S N 4.468 120.174 115.700 0.011 0.000 2.600 771 S HA 0.882 5.353 4.470 0.003 0.000 0.300 771 S C -1.070 173.592 174.600 0.103 0.000 1.087 771 S CA -0.607 57.610 58.200 0.029 0.000 0.965 771 S CB 2.083 65.278 63.200 -0.009 0.000 1.089 771 S HN 1.376 nan 8.310 nan 0.000 0.496 772 F N 1.072 120.996 119.950 -0.044 0.000 2.529 772 F HA 0.707 5.237 4.527 0.004 0.000 0.320 772 F C -0.978 174.803 175.800 -0.032 0.000 1.118 772 F CA -0.137 57.843 58.000 -0.034 0.000 0.915 772 F CB 2.105 41.084 39.000 -0.034 0.000 1.161 772 F HN 0.717 nan 8.300 nan 0.000 0.445 773 T N 7.667 121.638 114.554 -0.973 0.000 2.879 773 T HA 0.275 4.626 4.350 0.003 0.000 0.290 773 T C -2.140 171.944 174.700 -1.027 0.000 0.993 773 T CA -1.217 60.411 62.100 -0.786 0.000 0.975 773 T CB 1.916 70.570 68.868 -0.357 0.000 0.981 773 T HN 0.313 nan 8.240 nan 0.000 0.439 774 P HA -0.218 nan 4.420 nan 0.000 0.219 774 P C 1.537 178.691 177.300 -0.244 0.000 1.161 774 P CA 1.761 64.619 63.100 -0.403 0.000 0.909 774 P CB -0.041 31.567 31.700 -0.153 0.000 0.793 775 T N -5.578 108.857 114.554 -0.198 0.000 3.069 775 T HA 0.227 4.578 4.350 0.003 0.000 0.252 775 T C 1.035 175.666 174.700 -0.114 0.000 1.053 775 T CA 0.035 62.066 62.100 -0.115 0.000 0.964 775 T CB -0.126 68.696 68.868 -0.077 0.000 1.005 775 T HN 0.117 nan 8.240 nan 0.000 0.532 776 K N 0.851 121.146 120.400 -0.175 0.000 2.447 776 K HA 0.458 4.779 4.320 0.003 0.000 0.205 776 K C 1.278 177.810 176.600 -0.113 0.000 1.059 776 K CA -0.026 56.185 56.287 -0.126 0.000 1.065 776 K CB 0.937 33.362 32.500 -0.124 0.000 0.885 776 K HN 0.428 nan 8.250 nan 0.000 0.545 777 G N 2.516 111.235 108.800 -0.134 0.000 2.575 777 G HA2 -0.322 3.640 3.960 0.003 0.000 0.267 777 G HA3 -0.322 3.640 3.960 0.003 0.000 0.267 777 G C -0.366 174.573 174.900 0.064 0.000 1.264 777 G CA -0.075 45.034 45.100 0.015 0.000 0.935 777 G HN 0.294 nan 8.290 nan 0.000 0.568 778 I N -0.530 120.118 120.570 0.131 0.000 2.525 778 I HA 0.663 4.835 4.170 0.003 0.000 0.301 778 I C -0.144 176.008 176.117 0.059 0.000 0.992 778 I CA -0.879 60.502 61.300 0.135 0.000 1.162 778 I CB 1.601 39.699 38.000 0.164 0.000 1.332 778 I HN 0.974 nan 8.210 nan 0.000 0.458 779 C N 7.137 126.464 119.300 0.045 0.000 2.608 779 C HA 0.659 5.121 4.460 0.003 0.000 0.325 779 C C -0.947 174.054 174.990 0.019 0.000 1.147 779 C CA -0.289 58.741 59.018 0.021 0.000 1.359 779 C CB 1.053 28.793 27.740 0.001 0.000 1.912 779 C HN 0.590 nan 8.230 nan 0.000 0.466 780 V N 6.339 126.263 119.914 0.017 0.000 2.313 780 V HA 0.628 4.749 4.120 0.003 0.000 0.278 780 V C 0.934 177.037 176.094 0.015 0.000 1.017 780 V CA -0.082 62.229 62.300 0.017 0.000 0.823 780 V CB 0.856 32.693 31.823 0.023 0.000 1.010 780 V HN 1.167 nan 8.190 nan 0.000 0.443 781 A N 3.803 126.629 122.820 0.011 0.000 2.386 781 A HA 0.421 4.743 4.320 0.003 0.000 0.246 781 A C 0.331 177.930 177.584 0.026 0.000 1.089 781 A CA -0.070 51.975 52.037 0.013 0.000 0.790 781 A CB 0.199 19.204 19.000 0.007 0.000 1.042 781 A HN 0.833 nan 8.150 nan 0.000 0.497 782 E N 0.331 120.551 120.200 0.032 0.000 2.383 782 E HA 0.395 4.747 4.350 0.003 0.000 0.264 782 E C -2.229 174.411 176.600 0.067 0.000 1.050 782 E CA -1.039 55.388 56.400 0.045 0.000 0.896 782 E CB 0.230 29.957 29.700 0.046 0.000 0.982 782 E HN 0.422 nan 8.360 nan 0.000 0.424 783 P HA 0.060 nan 4.420 nan 0.000 0.271 783 P C -1.528 175.853 177.300 0.135 0.000 1.218 783 P CA 0.043 63.191 63.100 0.081 0.000 0.780 783 P CB 0.235 31.963 31.700 0.048 0.000 0.901 784 Y N 1.061 121.376 120.300 0.024 0.000 2.341 784 Y HA 0.317 4.868 4.550 0.002 0.000 0.338 784 Y C -0.205 175.732 175.900 0.063 0.000 0.965 784 Y CA -0.727 57.395 58.100 0.037 0.000 1.108 784 Y CB 1.464 39.944 38.460 0.034 0.000 1.180 784 Y HN 0.342 nan 8.280 nan 0.000 0.458 785 E N 6.594 126.353 120.200 -0.734 0.000 2.248 785 E HA 0.488 4.839 4.350 0.003 0.000 0.272 785 E C -1.068 175.178 176.600 -0.590 0.000 1.008 785 E CA -0.804 55.312 56.400 -0.474 0.000 0.856 785 E CB 2.263 31.817 29.700 -0.243 0.000 1.120 785 E HN 0.628 nan 8.360 nan 0.000 0.397 786 I N 2.517 122.985 120.570 -0.170 0.000 2.517 786 I HA 0.241 4.412 4.170 0.003 0.000 0.280 786 I C -0.223 175.920 176.117 0.043 0.000 1.061 786 I CA -0.537 60.766 61.300 0.005 0.000 1.091 786 I CB 1.260 39.427 38.000 0.277 0.000 1.205 786 I HN 0.213 nan 8.210 nan 0.000 0.459 787 R N 4.337 124.823 120.500 -0.024 0.000 2.401 787 R HA 0.464 4.805 4.340 0.003 0.000 0.299 787 R C -0.811 175.479 176.300 -0.017 0.000 1.064 787 R CA -0.179 55.888 56.100 -0.055 0.000 1.000 787 R CB 1.140 31.396 30.300 -0.074 0.000 0.973 787 R HN 0.304 nan 8.270 nan 0.000 0.438 788 V N 5.291 125.165 119.914 -0.066 0.000 2.483 788 V HA 0.449 4.571 4.120 0.003 0.000 0.297 788 V C -0.124 175.886 176.094 -0.139 0.000 1.027 788 V CA -0.555 61.727 62.300 -0.029 0.000 0.855 788 V CB 1.613 33.482 31.823 0.076 0.000 0.995 788 V HN 0.776 nan 8.190 nan 0.000 0.424 789 M N 3.636 123.161 119.600 -0.126 0.000 2.779 789 M HA 0.634 5.116 4.480 0.003 0.000 0.277 789 M C -1.416 174.808 176.300 -0.125 0.000 1.284 789 M CA -0.776 54.399 55.300 -0.209 0.000 0.801 789 M CB 3.310 35.798 32.600 -0.186 0.000 1.712 789 M HN 0.548 nan 8.290 nan 0.000 0.453 790 K N -0.439 119.923 120.400 -0.063 0.000 2.439 790 K HA 0.503 4.824 4.320 0.003 0.000 0.260 790 K C -0.001 176.738 176.600 0.233 0.000 1.032 790 K CA -0.747 55.618 56.287 0.130 0.000 0.882 790 K CB 2.428 35.065 32.500 0.228 0.000 1.420 790 K HN 0.421 nan 8.250 nan 0.000 0.455 791 V N 0.347 120.302 119.914 0.068 0.000 2.535 791 V HA 0.035 4.156 4.120 0.003 0.000 0.246 791 V C 0.232 176.387 176.094 0.102 0.000 1.045 791 V CA 0.991 63.236 62.300 -0.091 0.000 1.058 791 V CB -0.184 31.207 31.823 -0.720 0.000 0.689 791 V HN 0.583 nan 8.190 nan 0.000 0.461 792 F N 1.875 121.832 119.950 0.013 0.000 2.574 792 F HA 0.664 5.193 4.527 0.003 0.000 0.313 792 F C -1.187 174.746 175.800 0.222 0.000 1.130 792 F CA -1.864 56.151 58.000 0.024 0.000 0.936 792 F CB 1.826 40.846 39.000 0.033 0.000 1.219 792 F HN 0.061 nan 8.300 nan 0.000 0.445 793 F N 4.306 123.905 119.950 -0.584 0.000 2.741 793 F HA 0.711 5.240 4.527 0.003 0.000 0.311 793 F C -2.040 173.546 175.800 -0.356 0.000 1.149 793 F CA -1.771 55.966 58.000 -0.439 0.000 0.930 793 F CB 0.687 39.629 39.000 -0.098 0.000 1.312 793 F HN 0.313 nan 8.300 nan 0.000 0.450 794 I N 1.473 122.086 120.570 0.073 0.000 2.440 794 I HA 0.419 4.590 4.170 0.003 0.000 0.294 794 I C -1.020 175.238 176.117 0.236 0.000 0.995 794 I CA -0.243 61.103 61.300 0.077 0.000 1.306 794 I CB 1.345 39.374 38.000 0.049 0.000 1.407 794 I HN 0.628 nan 8.210 nan 0.000 0.501 795 D N 5.994 126.494 120.400 0.167 0.000 2.469 795 D HA 0.341 4.982 4.640 0.003 0.000 0.251 795 D C -1.488 174.846 176.300 0.057 0.000 1.173 795 D CA -0.474 53.614 54.000 0.147 0.000 0.882 795 D CB 1.279 42.241 40.800 0.270 0.000 1.129 795 D HN 0.235 nan 8.370 nan 0.000 0.549 796 L N 3.498 124.725 121.223 0.006 0.000 2.262 796 L HA 0.499 4.840 4.340 0.003 0.000 0.288 796 L C -0.782 176.073 176.870 -0.024 0.000 1.035 796 L CA -0.362 54.480 54.840 0.004 0.000 0.820 796 L CB 1.252 43.313 42.059 0.004 0.000 1.204 796 L HN 0.378 nan 8.230 nan 0.000 0.424 797 Q N 4.910 124.710 119.800 -0.001 0.000 2.340 797 Q HA 0.547 4.889 4.340 0.003 0.000 0.259 797 Q C -1.142 174.857 176.000 -0.001 0.000 0.964 797 Q CA 0.049 55.848 55.803 -0.007 0.000 0.900 797 Q CB 1.026 29.767 28.738 0.004 0.000 1.228 797 Q HN 0.586 nan 8.270 nan 0.000 0.449 798 M N 4.320 123.916 119.600 -0.006 0.000 2.508 798 M HA 0.521 5.003 4.480 0.003 0.000 0.327 798 M C -1.998 174.308 176.300 0.010 0.000 1.160 798 M CA -1.978 53.319 55.300 -0.005 0.000 0.980 798 M CB 1.232 33.823 32.600 -0.014 0.000 1.693 798 M HN 0.511 nan 8.290 nan 0.000 0.452 799 P HA 0.131 nan 4.420 nan 0.000 0.274 799 P C 0.290 177.629 177.300 0.064 0.000 1.246 799 P CA -0.310 62.818 63.100 0.046 0.000 0.795 799 P CB 0.585 32.307 31.700 0.037 0.000 1.006 800 Y N 0.896 121.197 120.300 0.001 0.000 2.151 800 Y HA -0.165 4.386 4.550 0.001 0.000 0.284 800 Y C 0.766 176.672 175.900 0.011 0.000 1.166 800 Y CA 2.043 60.147 58.100 0.006 0.000 1.163 800 Y CB 0.096 38.558 38.460 0.005 0.000 0.974 800 Y HN 0.490 nan 8.280 nan 0.000 0.511 801 S N -1.607 114.117 115.700 0.039 0.000 2.567 801 S HA 0.661 5.132 4.470 0.003 0.000 0.270 801 S C -1.577 173.046 174.600 0.039 0.000 1.152 801 S CA -0.659 57.534 58.200 -0.012 0.000 0.835 801 S CB 1.578 64.823 63.200 0.075 0.000 1.115 801 S HN 0.011 nan 8.310 nan 0.000 0.459 802 V N 0.993 120.918 119.914 0.019 0.000 3.078 802 V HA 0.658 4.780 4.120 0.003 0.000 0.311 802 V C -0.639 175.470 176.094 0.025 0.000 1.138 802 V CA -0.813 61.497 62.300 0.017 0.000 1.007 802 V CB 2.156 33.973 31.823 -0.010 0.000 1.045 802 V HN 0.912 nan 8.190 nan 0.000 0.432 803 V N 2.336 122.262 119.914 0.020 0.000 2.439 803 V HA 0.318 4.439 4.120 0.003 0.000 0.282 803 V C 0.380 176.485 176.094 0.018 0.000 1.039 803 V CA -0.783 61.530 62.300 0.023 0.000 0.913 803 V CB 1.384 33.219 31.823 0.020 0.000 0.983 803 V HN 0.885 nan 8.190 nan 0.000 0.460 804 K N 5.107 125.522 120.400 0.025 0.000 2.511 804 K HA -0.111 4.211 4.320 0.003 0.000 0.277 804 K C 0.824 177.432 176.600 0.014 0.000 1.025 804 K CA 0.884 57.185 56.287 0.023 0.000 1.112 804 K CB -0.089 32.427 32.500 0.027 0.000 0.859 804 K HN 0.802 nan 8.250 nan 0.000 0.485 805 N N 1.064 119.771 118.700 0.011 0.000 2.980 805 N HA -0.196 4.545 4.740 0.003 0.000 0.219 805 N C -0.913 174.597 175.510 -0.000 0.000 0.883 805 N CA 1.259 54.313 53.050 0.006 0.000 1.018 805 N CB -0.851 37.640 38.487 0.006 0.000 1.041 805 N HN 0.810 nan 8.380 nan 0.000 0.592 806 E N 1.198 121.397 120.200 -0.002 0.000 2.259 806 E HA 0.188 4.539 4.350 0.003 0.000 0.281 806 E C -0.080 176.509 176.600 -0.018 0.000 1.027 806 E CA -0.240 56.155 56.400 -0.008 0.000 0.838 806 E CB 0.735 30.432 29.700 -0.005 0.000 1.066 806 E HN 0.136 nan 8.360 nan 0.000 0.401 807 Q N 3.211 122.999 119.800 -0.020 0.000 2.296 807 Q HA 0.287 4.629 4.340 0.003 0.000 0.262 807 Q C -0.795 175.185 176.000 -0.034 0.000 0.981 807 Q CA -0.494 55.291 55.803 -0.030 0.000 0.905 807 Q CB 0.842 29.565 28.738 -0.025 0.000 1.186 807 Q HN 0.404 nan 8.270 nan 0.000 0.399 808 V N 0.414 120.299 119.914 -0.048 0.000 3.141 808 V HA 0.659 4.781 4.120 0.003 0.000 0.312 808 V C -1.112 174.954 176.094 -0.046 0.000 1.157 808 V CA -1.061 61.212 62.300 -0.045 0.000 1.041 808 V CB 1.937 33.732 31.823 -0.046 0.000 1.071 808 V HN 0.879 nan 8.190 nan 0.000 0.441 809 E N 1.452 121.631 120.200 -0.034 0.000 2.199 809 E HA 0.578 4.930 4.350 0.003 0.000 0.265 809 E C -1.707 174.888 176.600 -0.008 0.000 0.882 809 E CA -0.817 55.569 56.400 -0.023 0.000 0.759 809 E CB 1.805 31.485 29.700 -0.032 0.000 1.148 809 E HN 0.676 nan 8.360 nan 0.000 0.412 810 I N 3.749 124.337 120.570 0.029 0.000 2.441 810 I HA 0.384 4.556 4.170 0.003 0.000 0.295 810 I C 0.035 176.209 176.117 0.096 0.000 0.994 810 I CA -0.785 60.547 61.300 0.052 0.000 1.144 810 I CB 1.448 39.480 38.000 0.054 0.000 1.314 810 I HN 0.576 nan 8.210 nan 0.000 0.445 811 R N 3.995 124.529 120.500 0.057 0.000 2.287 811 R HA 0.627 4.969 4.340 0.003 0.000 0.316 811 R C -0.280 176.058 176.300 0.064 0.000 1.050 811 R CA -0.551 55.568 56.100 0.032 0.000 0.983 811 R CB 1.549 31.837 30.300 -0.020 0.000 1.140 811 R HN 0.759 nan 8.270 nan 0.000 0.528 812 A N 3.832 126.742 122.820 0.149 0.000 2.401 812 A HA 0.334 4.655 4.320 0.003 0.000 0.259 812 A C -0.074 177.526 177.584 0.028 0.000 1.103 812 A CA -0.358 51.759 52.037 0.133 0.000 0.789 812 A CB 0.312 19.480 19.000 0.280 0.000 1.035 812 A HN 0.821 nan 8.150 nan 0.000 0.491 813 I N 2.643 123.194 120.570 -0.032 0.000 2.433 813 I HA 0.533 4.705 4.170 0.003 0.000 0.292 813 I C -1.077 174.877 176.117 -0.271 0.000 1.001 813 I CA -0.887 60.315 61.300 -0.163 0.000 1.119 813 I CB 1.166 39.038 38.000 -0.212 0.000 1.289 813 I HN 0.567 nan 8.210 nan 0.000 0.438 814 L N 7.316 128.366 121.223 -0.289 0.000 2.292 814 L HA 0.464 4.806 4.340 0.003 0.000 0.284 814 L C -0.437 176.114 176.870 -0.532 0.000 1.065 814 L CA -0.632 54.014 54.840 -0.324 0.000 0.806 814 L CB 0.729 42.744 42.059 -0.074 0.000 1.175 814 L HN 0.530 nan 8.230 nan 0.000 0.431 815 H N 2.400 121.163 119.070 -0.511 0.000 2.481 815 H HA 0.212 4.769 4.556 0.002 0.000 0.333 815 H C -0.815 174.235 175.328 -0.465 0.000 1.066 815 H CA -0.641 55.045 56.048 -0.603 0.000 1.209 815 H CB 1.919 31.139 29.762 -0.904 0.000 1.445 815 H HN 0.463 nan 8.280 nan 0.000 0.488 816 N N 3.001 121.566 118.700 -0.226 0.000 2.469 816 N HA 0.053 4.795 4.740 0.003 0.000 0.253 816 N C -0.642 174.685 175.510 -0.305 0.000 0.970 816 N CA -0.180 52.817 53.050 -0.087 0.000 0.940 816 N CB 0.415 38.907 38.487 0.008 0.000 1.128 816 N HN 0.381 nan 8.380 nan 0.000 0.503 817 Y N 2.089 122.363 120.300 -0.043 0.000 2.458 817 Y HA 0.298 4.850 4.550 0.003 0.000 0.256 817 Y C 0.915 176.784 175.900 -0.052 0.000 1.159 817 Y CA -0.139 57.931 58.100 -0.048 0.000 1.261 817 Y CB 0.534 38.966 38.460 -0.046 0.000 1.119 817 Y HN 0.332 nan 8.280 nan 0.000 0.524 818 V N 1.455 121.384 119.914 0.025 0.000 2.924 818 V HA -0.016 4.105 4.120 0.003 0.000 0.305 818 V C 0.756 176.869 176.094 0.032 0.000 1.073 818 V CA -0.038 62.270 62.300 0.013 0.000 1.098 818 V CB 1.031 32.850 31.823 -0.005 0.000 1.000 818 V HN 0.280 nan 8.190 nan 0.000 0.484 819 N N 3.894 122.621 118.700 0.045 0.000 2.466 819 N HA 0.148 4.890 4.740 0.003 0.000 0.251 819 N C -0.005 175.530 175.510 0.043 0.000 1.164 819 N CA 0.111 53.185 53.050 0.040 0.000 0.888 819 N CB -0.044 38.468 38.487 0.042 0.000 1.177 819 N HN 0.692 nan 8.380 nan 0.000 0.498 820 E N -0.633 119.596 120.200 0.048 0.000 2.449 820 E HA 0.304 4.655 4.350 0.003 0.000 0.254 820 E C -1.172 175.458 176.600 0.049 0.000 0.907 820 E CA -0.607 55.824 56.400 0.053 0.000 0.840 820 E CB 0.910 30.653 29.700 0.073 0.000 1.459 820 E HN 0.068 nan 8.360 nan 0.000 0.407 821 D N 1.138 121.570 120.400 0.053 0.000 2.308 821 D HA 0.407 5.048 4.640 0.003 0.000 0.242 821 D C -0.291 176.055 176.300 0.077 0.000 1.059 821 D CA -0.309 53.727 54.000 0.060 0.000 0.830 821 D CB 0.971 41.803 40.800 0.053 0.000 1.161 821 D HN 0.312 nan 8.370 nan 0.000 0.494 822 I N -1.431 119.195 120.570 0.093 0.000 3.067 822 I HA 0.712 4.884 4.170 0.003 0.000 0.312 822 I C -1.402 174.815 176.117 0.167 0.000 1.073 822 I CA -1.100 60.261 61.300 0.103 0.000 1.016 822 I CB 2.267 40.301 38.000 0.058 0.000 1.227 822 I HN 0.171 nan 8.210 nan 0.000 0.456 823 Y N 2.196 122.493 120.300 -0.004 0.000 2.457 823 Y HA 0.764 5.315 4.550 0.003 0.000 0.343 823 Y C -1.523 174.404 175.900 0.045 0.000 0.994 823 Y CA -0.599 57.508 58.100 0.010 0.000 1.031 823 Y CB 1.990 40.449 38.460 -0.002 0.000 1.246 823 Y HN 0.475 nan 8.280 nan 0.000 0.449 824 V N 5.998 125.636 119.914 -0.459 0.000 2.888 824 V HA 0.553 4.675 4.120 0.003 0.000 0.309 824 V C -1.067 174.634 176.094 -0.655 0.000 1.114 824 V CA -1.105 60.968 62.300 -0.379 0.000 0.940 824 V CB 2.145 33.772 31.823 -0.327 0.000 1.021 824 V HN 0.735 nan 8.190 nan 0.000 0.426 825 R N 2.566 122.713 120.500 -0.589 0.000 2.343 825 R HA 0.788 5.129 4.340 0.003 0.000 0.320 825 R C -1.877 174.200 176.300 -0.372 0.000 0.956 825 R CA -0.313 55.380 56.100 -0.677 0.000 0.836 825 R CB 1.762 31.387 30.300 -1.125 0.000 1.151 825 R HN 0.565 nan 8.270 nan 0.000 0.450 826 V N 4.444 124.186 119.914 -0.288 0.000 2.444 826 V HA 0.365 4.487 4.120 0.003 0.000 0.294 826 V C -0.430 175.640 176.094 -0.040 0.000 1.022 826 V CA -0.753 61.507 62.300 -0.066 0.000 0.850 826 V CB 1.399 33.275 31.823 0.088 0.000 0.992 826 V HN 0.835 nan 8.190 nan 0.000 0.426 827 E N 4.730 124.930 120.200 0.000 0.000 2.248 827 E HA 0.623 4.974 4.350 0.003 0.000 0.267 827 E C -1.821 174.794 176.600 0.026 0.000 0.877 827 E CA -0.948 55.453 56.400 0.003 0.000 0.759 827 E CB 2.554 32.234 29.700 -0.034 0.000 1.182 827 E HN 0.611 nan 8.360 nan 0.000 0.418 828 L N 5.261 126.513 121.223 0.050 0.000 2.277 828 L HA 0.337 4.679 4.340 0.003 0.000 0.284 828 L C -1.356 175.529 176.870 0.024 0.000 1.028 828 L CA -0.575 54.210 54.840 -0.092 0.000 0.835 828 L CB 0.766 42.649 42.059 -0.293 0.000 1.215 828 L HN 0.613 nan 8.230 nan 0.000 0.425 829 L N 5.094 126.326 121.223 0.014 0.000 2.543 829 L HA 0.042 4.383 4.340 0.003 0.000 0.285 829 L C -0.131 176.814 176.870 0.124 0.000 1.236 829 L CA 0.845 55.731 54.840 0.075 0.000 0.871 829 L CB -0.216 41.874 42.059 0.052 0.000 1.121 829 L HN 0.626 nan 8.230 nan 0.000 0.501 830 Y N 4.183 124.504 120.300 0.036 0.000 2.326 830 Y HA 0.339 4.891 4.550 0.003 0.000 0.333 830 Y C 0.214 176.115 175.900 0.002 0.000 1.240 830 Y CA -0.206 57.917 58.100 0.040 0.000 1.365 830 Y CB 0.643 39.119 38.460 0.028 0.000 1.289 830 Y HN 0.689 nan 8.280 nan 0.000 0.548 831 N N 5.221 123.348 118.700 -0.955 0.000 2.324 831 N HA 0.264 5.006 4.740 0.003 0.000 0.285 831 N C -2.579 172.191 175.510 -1.234 0.000 1.076 831 N CA -1.896 50.614 53.050 -0.899 0.000 0.864 831 N CB 2.568 40.623 38.487 -0.719 0.000 1.632 831 N HN 0.394 nan 8.380 nan 0.000 0.478 832 P HA 0.020 nan 4.420 nan 0.000 0.223 832 P C 0.790 177.847 177.300 -0.406 0.000 1.151 832 P CA 0.625 63.445 63.100 -0.467 0.000 0.787 832 P CB 0.289 31.887 31.700 -0.170 0.000 0.788 833 A N -1.366 121.097 122.820 -0.595 0.000 2.119 833 A HA 0.082 4.403 4.320 0.003 0.000 0.217 833 A C 0.706 178.025 177.584 -0.442 0.000 1.153 833 A CA 0.714 52.373 52.037 -0.630 0.000 0.692 833 A CB -0.731 17.682 19.000 -0.977 0.000 0.799 833 A HN 0.050 nan 8.150 nan 0.000 0.458 834 F N -2.609 117.188 119.950 -0.255 0.000 2.572 834 F HA 0.602 5.131 4.527 0.002 0.000 0.342 834 F C 0.221 175.945 175.800 -0.127 0.000 1.064 834 F CA -2.378 55.516 58.000 -0.177 0.000 1.008 834 F CB 0.529 39.435 39.000 -0.157 0.000 1.303 834 F HN -0.157 nan 8.300 nan 0.000 0.492 835 C N 1.723 121.124 119.300 0.168 0.000 2.346 835 C HA 0.804 5.266 4.460 0.003 0.000 0.326 835 C C -0.296 174.738 174.990 0.073 0.000 1.224 835 C CA -0.103 58.971 59.018 0.094 0.000 1.408 835 C CB -0.678 27.095 27.740 0.055 0.000 2.089 835 C HN 0.897 nan 8.230 nan 0.000 0.456 836 S N 3.658 119.408 115.700 0.083 0.000 2.843 836 S HA 0.748 5.219 4.470 0.003 0.000 0.301 836 S C 0.731 175.351 174.600 0.032 0.000 1.206 836 S CA 0.119 58.346 58.200 0.045 0.000 0.875 836 S CB 0.932 64.174 63.200 0.069 0.000 1.248 836 S HN 1.112 nan 8.310 nan 0.000 0.555 837 A N 1.306 124.106 122.820 -0.033 0.000 1.855 837 A HA 0.253 4.574 4.320 0.003 0.000 0.215 837 A C 1.258 178.901 177.584 0.099 0.000 1.191 837 A CA 1.248 53.247 52.037 -0.063 0.000 0.613 837 A CB -1.354 17.404 19.000 -0.403 0.000 0.829 837 A HN 0.845 nan 8.150 nan 0.000 0.442 838 S N 1.000 116.810 115.700 0.184 0.000 2.546 838 S HA 0.335 4.806 4.470 0.003 0.000 0.290 838 S C 0.493 175.273 174.600 0.300 0.000 1.262 838 S CA 0.418 58.772 58.200 0.256 0.000 1.083 838 S CB 0.090 63.462 63.200 0.287 0.000 0.859 838 S HN 0.721 nan 8.310 nan 0.000 0.495 839 T N 0.657 115.299 114.554 0.148 0.000 2.952 839 T HA 0.480 4.832 4.350 0.003 0.000 0.286 839 T C 1.049 175.490 174.700 -0.430 0.000 1.024 839 T CA -1.060 61.019 62.100 -0.036 0.000 1.029 839 T CB 1.122 69.966 68.868 -0.041 0.000 1.094 839 T HN 0.308 nan 8.240 nan 0.000 0.515 840 K N 1.413 121.228 120.400 -0.976 0.000 2.059 840 K HA -0.084 4.238 4.320 0.003 0.000 0.212 840 K C 2.237 178.597 176.600 -0.400 0.000 1.050 840 K CA 2.336 58.012 56.287 -1.018 0.000 0.927 840 K CB -1.253 30.825 32.500 -0.703 0.000 0.714 840 K HN 0.799 nan 8.250 nan 0.000 0.447 841 G N -0.087 108.568 108.800 -0.242 0.000 2.511 841 G HA2 -0.205 3.757 3.960 0.003 0.000 0.216 841 G HA3 -0.205 3.757 3.960 0.003 0.000 0.216 841 G C 0.304 175.160 174.900 -0.073 0.000 1.218 841 G CA 1.095 46.124 45.100 -0.120 0.000 0.788 841 G HN 0.520 nan 8.290 nan 0.000 0.560 842 Q N -0.009 119.763 119.800 -0.046 0.000 2.372 842 Q HA 0.482 4.824 4.340 0.003 0.000 0.273 842 Q C -1.263 174.767 176.000 0.050 0.000 1.078 842 Q CA -0.874 54.931 55.803 0.003 0.000 0.806 842 Q CB 1.698 30.446 28.738 0.016 0.000 1.332 842 Q HN 0.286 nan 8.270 nan 0.000 0.435 843 R N 1.658 122.199 120.500 0.068 0.000 2.340 843 R HA 0.149 4.490 4.340 0.003 0.000 0.300 843 R C -0.512 175.879 176.300 0.153 0.000 1.069 843 R CA -0.502 55.671 56.100 0.122 0.000 0.984 843 R CB 0.344 30.699 30.300 0.091 0.000 1.003 843 R HN 0.617 nan 8.270 nan 0.000 0.459 844 Y N 4.894 125.251 120.300 0.095 0.000 2.828 844 Y HA -0.068 4.483 4.550 0.002 0.000 0.364 844 Y C 0.056 176.032 175.900 0.127 0.000 1.277 844 Y CA -0.031 58.138 58.100 0.115 0.000 1.713 844 Y CB -0.091 38.464 38.460 0.158 0.000 1.278 844 Y HN 0.503 nan 8.280 nan 0.000 0.502 845 R N 5.351 125.729 120.500 -0.203 0.000 2.828 845 R HA 0.710 5.051 4.340 0.003 0.000 0.264 845 R C -1.418 174.678 176.300 -0.340 0.000 1.022 845 R CA -0.881 55.059 56.100 -0.266 0.000 1.021 845 R CB 1.550 31.761 30.300 -0.150 0.000 1.163 845 R HN 0.696 nan 8.270 nan 0.000 0.494 846 Q N 0.952 120.587 119.800 -0.275 0.000 2.426 846 Q HA 0.298 4.640 4.340 0.003 0.000 0.278 846 Q C -1.614 174.226 176.000 -0.266 0.000 1.007 846 Q CA -1.103 54.594 55.803 -0.176 0.000 0.850 846 Q CB 2.248 30.936 28.738 -0.084 0.000 1.427 846 Q HN 0.722 nan 8.270 nan 0.000 0.391 847 Q N 1.639 121.311 119.800 -0.214 0.000 2.375 847 Q HA 0.826 5.168 4.340 0.003 0.000 0.271 847 Q C -1.333 174.433 176.000 -0.390 0.000 1.074 847 Q CA -0.626 54.871 55.803 -0.509 0.000 0.808 847 Q CB 2.143 30.722 28.738 -0.266 0.000 1.327 847 Q HN 0.659 nan 8.270 nan 0.000 0.441 848 F N -1.126 118.479 119.950 -0.575 0.000 2.799 848 F HA 0.707 5.236 4.527 0.002 0.000 0.316 848 F C -3.115 172.497 175.800 -0.313 0.000 1.155 848 F CA -2.281 55.531 58.000 -0.313 0.000 0.916 848 F CB 0.684 39.600 39.000 -0.140 0.000 1.294 848 F HN 0.260 nan 8.300 nan 0.000 0.447 849 P HA 0.683 nan 4.420 nan 0.000 0.287 849 P C -1.331 176.112 177.300 0.239 0.000 1.279 849 P CA -0.484 62.766 63.100 0.249 0.000 0.867 849 P CB 2.656 34.529 31.700 0.288 0.000 1.127 850 I N 0.653 121.323 120.570 0.167 0.000 2.498 850 I HA 0.347 4.519 4.170 0.003 0.000 0.290 850 I C 0.610 176.772 176.117 0.074 0.000 1.032 850 I CA -0.641 60.731 61.300 0.119 0.000 1.073 850 I CB 1.878 39.952 38.000 0.122 0.000 1.251 850 I HN 0.131 nan 8.210 nan 0.000 0.426 851 K N 3.139 123.565 120.400 0.043 0.000 2.118 851 K HA 0.661 4.983 4.320 0.003 0.000 0.240 851 K C 0.132 176.737 176.600 0.009 0.000 1.035 851 K CA -0.644 55.659 56.287 0.027 0.000 0.899 851 K CB 0.391 32.900 32.500 0.014 0.000 1.085 851 K HN 0.674 nan 8.250 nan 0.000 0.498 852 A N 1.278 124.103 122.820 0.009 0.000 2.540 852 A HA 0.079 4.400 4.320 0.003 0.000 0.239 852 A C 0.264 177.834 177.584 -0.023 0.000 1.061 852 A CA -0.052 51.986 52.037 0.002 0.000 0.758 852 A CB -0.787 18.220 19.000 0.012 0.000 0.991 852 A HN 0.812 nan 8.150 nan 0.000 0.502 853 L N 1.098 122.295 121.223 -0.042 0.000 3.879 853 L HA -0.290 4.052 4.340 0.003 0.000 0.481 853 L C 0.655 177.446 176.870 -0.132 0.000 1.232 853 L CA 0.645 55.431 54.840 -0.090 0.000 0.736 853 L CB -2.491 39.553 42.059 -0.025 0.000 1.511 853 L HN 0.966 nan 8.230 nan 0.000 0.830 854 S N -2.094 113.512 115.700 -0.156 0.000 2.794 854 S HA 0.939 5.411 4.470 0.003 0.000 0.299 854 S C -0.342 174.159 174.600 -0.165 0.000 1.179 854 S CA -0.131 57.989 58.200 -0.134 0.000 0.838 854 S CB 2.605 65.763 63.200 -0.070 0.000 1.206 854 S HN 0.407 nan 8.310 nan 0.000 0.523 855 S N -0.145 115.473 115.700 -0.136 0.000 2.579 855 S HA 0.819 5.290 4.470 0.003 0.000 0.272 855 S C -1.313 173.191 174.600 -0.161 0.000 1.141 855 S CA -0.943 57.140 58.200 -0.195 0.000 0.843 855 S CB 1.951 64.981 63.200 -0.284 0.000 1.122 855 S HN 0.913 nan 8.310 nan 0.000 0.468 856 R N 0.606 121.000 120.500 -0.178 0.000 2.533 856 R HA 0.646 4.987 4.340 0.003 0.000 0.288 856 R C -0.816 175.374 176.300 -0.184 0.000 1.039 856 R CA -0.436 55.567 56.100 -0.161 0.000 0.909 856 R CB 1.886 32.106 30.300 -0.133 0.000 1.195 856 R HN 1.035 nan 8.270 nan 0.000 0.438 857 A N 3.043 125.750 122.820 -0.188 0.000 2.371 857 A HA 0.480 4.801 4.320 0.003 0.000 0.257 857 A C -0.479 176.981 177.584 -0.206 0.000 1.089 857 A CA -0.280 51.655 52.037 -0.170 0.000 0.794 857 A CB 0.792 19.706 19.000 -0.143 0.000 1.029 857 A HN 0.374 nan 8.150 nan 0.000 0.488 858 V N 4.754 124.560 119.914 -0.180 0.000 2.419 858 V HA 0.374 4.496 4.120 0.003 0.000 0.287 858 V C -2.477 173.366 176.094 -0.419 0.000 1.017 858 V CA -1.255 60.877 62.300 -0.281 0.000 0.844 858 V CB 1.630 33.346 31.823 -0.178 0.000 1.011 858 V HN 0.865 nan 8.190 nan 0.000 0.429 859 P HA 0.526 nan 4.420 nan 0.000 0.285 859 P C -1.309 175.636 177.300 -0.592 0.000 1.259 859 P CA -0.272 62.615 63.100 -0.355 0.000 0.794 859 P CB 0.980 32.556 31.700 -0.208 0.000 0.940 860 F N 1.186 121.139 119.950 0.004 0.000 2.518 860 F HA 0.291 4.820 4.527 0.003 0.000 0.323 860 F C 0.189 175.939 175.800 -0.084 0.000 1.129 860 F CA -1.144 56.842 58.000 -0.024 0.000 0.920 860 F CB 2.092 41.100 39.000 0.012 0.000 1.160 860 F HN 0.023 nan 8.300 nan 0.000 0.440 861 V N 6.827 126.762 119.914 0.036 0.000 2.364 861 V HA 0.602 4.723 4.120 0.003 0.000 0.272 861 V C -0.373 175.694 176.094 -0.043 0.000 1.036 861 V CA -0.363 61.922 62.300 -0.026 0.000 0.880 861 V CB 0.282 32.070 31.823 -0.060 0.000 0.991 861 V HN 0.623 nan 8.190 nan 0.000 0.460 862 I N 5.841 126.358 120.570 -0.088 0.000 2.957 862 I HA 0.749 4.921 4.170 0.003 0.000 0.310 862 I C -1.252 174.791 176.117 -0.123 0.000 1.063 862 I CA -0.861 60.350 61.300 -0.148 0.000 1.033 862 I CB 2.257 40.030 38.000 -0.379 0.000 1.230 862 I HN 0.315 nan 8.210 nan 0.000 0.447 863 V N 3.857 123.723 119.914 -0.080 0.000 2.419 863 V HA 0.365 4.487 4.120 0.003 0.000 0.287 863 V C -2.478 173.625 176.094 0.015 0.000 1.017 863 V CA -1.380 60.899 62.300 -0.035 0.000 0.844 863 V CB 1.523 33.343 31.823 -0.006 0.000 1.011 863 V HN 0.659 nan 8.190 nan 0.000 0.429 864 P HA 0.294 nan 4.420 nan 0.000 0.271 864 P C 0.302 177.633 177.300 0.051 0.000 1.220 864 P CA 0.183 63.337 63.100 0.090 0.000 0.768 864 P CB 0.746 32.480 31.700 0.056 0.000 0.848 865 L N 1.658 122.898 121.223 0.029 0.000 2.817 865 L HA 0.319 4.660 4.340 0.003 0.000 0.248 865 L C 0.642 177.483 176.870 -0.049 0.000 1.133 865 L CA 0.373 55.204 54.840 -0.015 0.000 0.935 865 L CB 0.147 42.191 42.059 -0.025 0.000 1.266 865 L HN 0.314 nan 8.230 nan 0.000 0.535 866 E N 0.236 120.381 120.200 -0.091 0.000 2.314 866 E HA 0.366 4.718 4.350 0.003 0.000 0.272 866 E C -1.072 175.563 176.600 0.058 0.000 0.884 866 E CA -0.607 55.749 56.400 -0.074 0.000 0.753 866 E CB 2.133 31.701 29.700 -0.221 0.000 1.213 866 E HN 0.071 nan 8.360 nan 0.000 0.432 867 Q N 0.613 120.485 119.800 0.120 0.000 2.394 867 Q HA 0.525 4.867 4.340 0.003 0.000 0.248 867 Q C 0.345 176.489 176.000 0.239 0.000 0.992 867 Q CA 0.427 56.318 55.803 0.146 0.000 0.888 867 Q CB 1.092 29.878 28.738 0.080 0.000 1.257 867 Q HN 0.783 nan 8.270 nan 0.000 0.462 868 G N -0.099 108.779 108.800 0.130 0.000 2.422 868 G HA2 -0.101 3.861 3.960 0.003 0.000 0.607 868 G HA3 -0.101 3.861 3.960 0.003 0.000 0.607 868 G C -1.757 173.059 174.900 -0.140 0.000 1.270 868 G CA -1.200 43.876 45.100 -0.040 0.000 0.992 868 G HN 0.328 nan 8.290 nan 0.000 0.499 869 L N 1.977 123.012 121.223 -0.314 0.000 2.290 869 L HA 0.606 4.948 4.340 0.003 0.000 0.284 869 L C 0.220 176.773 176.870 -0.527 0.000 1.078 869 L CA -0.091 54.592 54.840 -0.262 0.000 0.815 869 L CB 0.999 42.957 42.059 -0.169 0.000 1.162 869 L HN 0.595 nan 8.230 nan 0.000 0.435 870 H N 2.171 121.264 119.070 0.038 0.000 3.181 870 H HA 0.216 4.774 4.556 0.004 0.000 0.331 870 H C -1.040 174.355 175.328 0.112 0.000 0.988 870 H CA -0.853 55.203 56.048 0.013 0.000 1.449 870 H CB 1.586 31.330 29.762 -0.030 0.000 1.749 870 H HN 0.573 nan 8.280 nan 0.000 0.501 871 D N 2.532 123.007 120.400 0.126 0.000 2.525 871 D HA 0.024 4.665 4.640 0.003 0.000 0.235 871 D C 0.251 176.696 176.300 0.242 0.000 1.137 871 D CA 0.532 54.610 54.000 0.130 0.000 0.868 871 D CB 1.799 42.631 40.800 0.054 0.000 1.180 871 D HN 0.086 nan 8.370 nan 0.000 0.465 872 V N 2.897 122.939 119.914 0.212 0.000 2.417 872 V HA 0.240 4.362 4.120 0.003 0.000 0.291 872 V C 0.201 176.339 176.094 0.075 0.000 1.024 872 V CA -0.513 61.892 62.300 0.175 0.000 0.861 872 V CB 1.790 33.647 31.823 0.058 0.000 0.985 872 V HN 0.447 nan 8.190 nan 0.000 0.436 873 E N 4.470 124.693 120.200 0.038 0.000 2.234 873 E HA 0.697 5.049 4.350 0.003 0.000 0.266 873 E C -1.631 174.943 176.600 -0.042 0.000 0.877 873 E CA -0.594 55.816 56.400 0.017 0.000 0.758 873 E CB 1.869 31.590 29.700 0.034 0.000 1.170 873 E HN 0.633 nan 8.360 nan 0.000 0.415 874 I N 3.568 124.121 120.570 -0.029 0.000 2.545 874 I HA 0.401 4.573 4.170 0.003 0.000 0.292 874 I C -0.722 175.414 176.117 0.031 0.000 1.040 874 I CA -0.731 60.542 61.300 -0.044 0.000 1.068 874 I CB 2.016 39.978 38.000 -0.064 0.000 1.251 874 I HN 0.290 nan 8.210 nan 0.000 0.424 875 K N 4.647 125.071 120.400 0.041 0.000 2.371 875 K HA 0.908 5.230 4.320 0.003 0.000 0.251 875 K C -1.263 175.387 176.600 0.084 0.000 0.934 875 K CA -0.798 55.531 56.287 0.070 0.000 0.798 875 K CB 2.709 35.242 32.500 0.054 0.000 1.204 875 K HN 0.652 nan 8.250 nan 0.000 0.427 876 A N 1.235 124.147 122.820 0.154 0.000 2.437 876 A HA 0.582 4.904 4.320 0.003 0.000 0.293 876 A C -1.020 176.774 177.584 0.350 0.000 1.038 876 A CA -0.755 51.416 52.037 0.223 0.000 0.708 876 A CB 1.317 20.519 19.000 0.338 0.000 1.251 876 A HN 0.645 nan 8.150 nan 0.000 0.409 877 S N 1.374 117.144 115.700 0.117 0.000 2.513 877 S HA 0.768 5.240 4.470 0.003 0.000 0.299 877 S C 0.161 174.742 174.600 -0.031 0.000 1.087 877 S CA -0.116 58.136 58.200 0.086 0.000 1.012 877 S CB 1.113 64.373 63.200 0.100 0.000 1.044 877 S HN 2.032 nan 8.310 nan 0.000 0.485 878 V N 0.475 120.284 119.914 -0.176 0.000 3.214 878 V HA 0.503 4.624 4.120 0.003 0.000 0.306 878 V C 0.050 176.260 176.094 0.193 0.000 1.078 878 V CA -0.699 61.559 62.300 -0.070 0.000 1.077 878 V CB 0.806 32.484 31.823 -0.241 0.000 1.121 878 V HN 1.062 nan 8.190 nan 0.000 0.468 879 Q N 0.256 120.095 119.800 0.064 0.000 2.256 879 Q HA 0.329 4.670 4.340 0.003 0.000 0.257 879 Q C 0.092 175.958 176.000 -0.224 0.000 0.936 879 Q CA 0.030 55.627 55.803 -0.344 0.000 0.903 879 Q CB 1.104 29.509 28.738 -0.555 0.000 1.263 879 Q HN 1.094 nan 8.270 nan 0.000 0.440 880 E N 0.144 120.190 120.200 -0.258 0.000 3.413 880 E HA -0.269 4.083 4.350 0.003 0.000 0.300 880 E C -1.725 174.783 176.600 -0.154 0.000 0.891 880 E CA 0.961 57.253 56.400 -0.181 0.000 1.050 880 E CB -1.099 28.507 29.700 -0.158 0.000 1.534 880 E HN 0.687 nan 8.360 nan 0.000 0.436 881 A N -1.244 121.476 122.820 -0.168 0.000 2.525 881 A HA 0.775 5.097 4.320 0.003 0.000 0.291 881 A C -0.349 177.060 177.584 -0.292 0.000 1.268 881 A CA -0.358 51.517 52.037 -0.271 0.000 0.712 881 A CB 0.633 19.451 19.000 -0.303 0.000 1.320 881 A HN 0.226 nan 8.150 nan 0.000 0.456 882 L N -0.697 120.209 121.223 -0.528 0.000 3.016 882 L HA 0.346 4.688 4.340 0.003 0.000 0.267 882 L C -0.872 175.875 176.870 -0.205 0.000 1.182 882 L CA -0.109 54.516 54.840 -0.358 0.000 0.997 882 L CB -0.119 41.706 42.059 -0.390 0.000 1.354 882 L HN 0.596 nan 8.230 nan 0.000 0.569 883 W N 0.596 121.918 121.300 0.037 0.000 2.345 883 W HA 0.494 5.155 4.660 0.002 0.000 0.308 883 W C 0.861 177.445 176.519 0.108 0.000 1.273 883 W CA -0.436 56.963 57.345 0.090 0.000 1.243 883 W CB 0.696 30.184 29.460 0.046 0.000 1.260 883 W HN 0.149 nan 8.180 nan 0.000 0.509 884 S N 1.566 117.573 115.700 0.512 0.000 2.720 884 S HA 0.754 5.226 4.470 0.003 0.000 0.287 884 S C -1.604 173.304 174.600 0.514 0.000 1.168 884 S CA -0.921 57.580 58.200 0.501 0.000 0.832 884 S CB 2.738 66.109 63.200 0.284 0.000 1.166 884 S HN 0.398 nan 8.310 nan 0.000 0.493 885 D N -1.895 118.743 120.400 0.396 0.000 2.734 885 D HA 0.583 5.224 4.640 0.003 0.000 0.224 885 D C -0.871 175.535 176.300 0.177 0.000 1.222 885 D CA 0.115 54.263 54.000 0.246 0.000 0.761 885 D CB 1.666 42.565 40.800 0.164 0.000 1.569 885 D HN 1.005 nan 8.370 nan 0.000 0.477 886 G N 0.451 109.338 108.800 0.146 0.000 2.638 886 G HA2 0.613 4.575 3.960 0.003 0.000 0.302 886 G HA3 0.613 4.575 3.960 0.003 0.000 0.302 886 G C -1.494 173.487 174.900 0.134 0.000 1.365 886 G CA -0.579 44.593 45.100 0.119 0.000 0.987 886 G HN 0.425 nan 8.290 nan 0.000 0.495 887 V N 1.165 121.154 119.914 0.125 0.000 2.638 887 V HA 0.633 4.755 4.120 0.003 0.000 0.306 887 V C -0.176 176.008 176.094 0.150 0.000 1.052 887 V CA -0.901 61.503 62.300 0.173 0.000 0.885 887 V CB 1.969 33.862 31.823 0.118 0.000 0.999 887 V HN 0.791 nan 8.190 nan 0.000 0.424 888 R N 3.448 124.075 120.500 0.213 0.000 2.409 888 R HA 0.586 4.928 4.340 0.003 0.000 0.313 888 R C -0.935 175.512 176.300 0.246 0.000 0.953 888 R CA -0.573 55.624 56.100 0.162 0.000 0.849 888 R CB 1.206 31.564 30.300 0.096 0.000 1.171 888 R HN 0.688 nan 8.270 nan 0.000 0.458 889 K N 3.161 123.664 120.400 0.172 0.000 2.397 889 K HA 0.330 4.652 4.320 0.003 0.000 0.253 889 K C -0.806 175.857 176.600 0.105 0.000 0.932 889 K CA -0.944 55.438 56.287 0.158 0.000 0.795 889 K CB 2.143 34.692 32.500 0.081 0.000 1.159 889 K HN 0.293 nan 8.250 nan 0.000 0.424 890 K N 2.782 123.235 120.400 0.088 0.000 2.339 890 K HA 0.139 4.461 4.320 0.003 0.000 0.286 890 K C -0.308 176.319 176.600 0.045 0.000 1.050 890 K CA -0.543 55.780 56.287 0.059 0.000 0.956 890 K CB 0.651 33.162 32.500 0.017 0.000 0.990 890 K HN 0.299 nan 8.250 nan 0.000 0.475 891 L N 3.031 124.306 121.223 0.087 0.000 2.307 891 L HA 0.239 4.581 4.340 0.003 0.000 0.282 891 L C -0.138 176.758 176.870 0.043 0.000 1.051 891 L CA -0.039 54.834 54.840 0.055 0.000 0.804 891 L CB 0.980 43.081 42.059 0.070 0.000 1.197 891 L HN 0.403 nan 8.230 nan 0.000 0.431 892 K N 4.420 124.797 120.400 -0.038 0.000 2.276 892 K HA 0.480 4.802 4.320 0.003 0.000 0.285 892 K C -1.527 175.073 176.600 -0.000 0.000 1.062 892 K CA -0.516 55.734 56.287 -0.062 0.000 0.918 892 K CB 0.802 33.178 32.500 -0.207 0.000 1.055 892 K HN 0.577 nan 8.250 nan 0.000 0.477 893 V N 4.822 124.774 119.914 0.064 0.000 2.459 893 V HA 0.378 4.499 4.120 0.003 0.000 0.295 893 V C -0.290 175.842 176.094 0.064 0.000 1.029 893 V CA -0.923 61.428 62.300 0.085 0.000 0.874 893 V CB 1.709 33.626 31.823 0.157 0.000 0.985 893 V HN 0.489 nan 8.190 nan 0.000 0.438 894 V N 6.143 126.087 119.914 0.049 0.000 2.769 894 V HA 0.514 4.635 4.120 0.003 0.000 0.312 894 V C -2.245 173.874 176.094 0.041 0.000 1.061 894 V CA -2.243 60.084 62.300 0.045 0.000 0.931 894 V CB 2.605 34.458 31.823 0.050 0.000 1.010 894 V HN 0.716 nan 8.190 nan 0.000 0.433 895 P HA -0.057 nan 4.420 nan 0.000 0.266 895 P C 0.618 177.934 177.300 0.026 0.000 1.180 895 P CA 0.527 63.645 63.100 0.030 0.000 0.765 895 P CB 0.559 32.275 31.700 0.027 0.000 0.806 896 E N 0.968 121.181 120.200 0.021 0.000 2.338 896 E HA -0.062 4.289 4.350 0.003 0.000 0.197 896 E C 1.172 177.781 176.600 0.016 0.000 1.007 896 E CA 0.514 56.924 56.400 0.018 0.000 0.849 896 E CB 0.003 29.711 29.700 0.014 0.000 0.774 896 E HN 0.619 nan 8.360 nan 0.000 0.506 897 G N -0.407 108.403 108.800 0.017 0.000 2.671 897 G HA2 0.410 4.372 3.960 0.003 0.000 0.275 897 G HA3 0.410 4.372 3.960 0.003 0.000 0.275 897 G C -0.793 174.116 174.900 0.016 0.000 1.368 897 G CA -0.577 44.531 45.100 0.014 0.000 1.044 897 G HN 0.014 nan 8.290 nan 0.000 0.543 898 V N 0.565 120.486 119.914 0.013 0.000 2.370 898 V HA 0.329 4.451 4.120 0.003 0.000 0.283 898 V C 0.289 176.390 176.094 0.012 0.000 1.023 898 V CA -0.780 61.528 62.300 0.012 0.000 0.857 898 V CB 1.109 32.937 31.823 0.009 0.000 0.985 898 V HN 0.774 nan 8.190 nan 0.000 0.443 899 Q N 3.675 123.483 119.800 0.014 0.000 2.255 899 Q HA 0.122 4.463 4.340 0.003 0.000 0.280 899 Q C -0.400 175.605 176.000 0.009 0.000 1.068 899 Q CA 0.205 56.016 55.803 0.013 0.000 0.911 899 Q CB 0.597 29.345 28.738 0.016 0.000 1.157 899 Q HN 0.722 nan 8.270 nan 0.000 0.380 900 K N 2.112 122.516 120.400 0.008 0.000 2.221 900 K HA 0.310 4.632 4.320 0.003 0.000 0.258 900 K C -1.467 175.136 176.600 0.005 0.000 0.944 900 K CA -0.442 55.848 56.287 0.006 0.000 0.823 900 K CB 1.990 34.494 32.500 0.005 0.000 1.113 900 K HN 0.408 nan 8.250 nan 0.000 0.431 901 S N 5.069 120.771 115.700 0.004 0.000 2.594 901 S HA 0.493 4.964 4.470 0.003 0.000 0.322 901 S C -0.848 173.754 174.600 0.002 0.000 1.085 901 S CA -0.764 57.438 58.200 0.003 0.000 1.116 901 S CB -0.016 63.185 63.200 0.002 0.000 0.979 901 S HN 0.553 nan 8.310 nan 0.000 0.465 902 I N 4.473 125.045 120.570 0.003 0.000 2.312 902 I HA 0.329 4.501 4.170 0.003 0.000 0.290 902 I C -0.173 175.945 176.117 0.002 0.000 1.008 902 I CA -0.899 60.402 61.300 0.002 0.000 1.226 902 I CB 1.687 39.689 38.000 0.002 0.000 1.371 902 I HN 0.202 nan 8.210 nan 0.000 0.468 903 V N 6.518 126.433 119.914 0.001 0.000 2.364 903 V HA -0.026 4.096 4.120 0.003 0.000 0.252 903 V C 1.371 177.466 176.094 0.001 0.000 1.075 903 V CA 0.355 62.655 62.300 0.001 0.000 1.033 903 V CB 0.200 32.023 31.823 0.000 0.000 1.116 903 V HN 0.901 nan 8.190 nan 0.000 0.488 904 T N 4.659 119.213 114.554 0.001 0.000 2.737 904 T HA -0.043 4.309 4.350 0.003 0.000 0.269 904 T C 0.601 175.302 174.700 0.001 0.000 1.040 904 T CA 1.801 63.902 62.100 0.001 0.000 1.142 904 T CB 0.038 68.907 68.868 0.002 0.000 0.861 904 T HN 0.507 nan 8.240 nan 0.000 0.456 905 I N -0.984 119.586 120.570 0.001 0.000 3.033 905 I HA 0.292 4.464 4.170 0.003 0.000 0.306 905 I C -2.047 174.071 176.117 0.000 0.000 1.473 905 I CA -1.024 60.277 61.300 0.001 0.000 0.951 905 I CB 2.002 40.003 38.000 0.001 0.000 1.338 905 I HN -0.330 nan 8.210 nan 0.000 0.518 906 V N 4.148 124.062 119.914 0.000 0.000 2.340 906 V HA 0.477 4.599 4.120 0.003 0.000 0.277 906 V C -0.337 175.757 176.094 0.000 0.000 1.017 906 V CA -0.675 61.625 62.300 -0.000 0.000 0.820 906 V CB 0.799 32.622 31.823 -0.000 0.000 1.028 906 V HN 0.533 nan 8.190 nan 0.000 0.436 907 K N 3.546 123.946 120.400 0.000 0.000 2.211 907 K HA 0.889 5.210 4.320 0.003 0.000 0.237 907 K C -1.065 175.535 176.600 -0.000 0.000 1.002 907 K CA -0.820 55.467 56.287 0.000 0.000 0.885 907 K CB 2.221 34.721 32.500 0.000 0.000 1.136 907 K HN 0.341 nan 8.250 nan 0.000 0.448 908 L N 0.123 121.346 121.223 -0.000 0.000 2.257 908 L HA 0.353 4.695 4.340 0.003 0.000 0.257 908 L C -0.894 175.976 176.870 -0.000 0.000 1.033 908 L CA -0.739 54.101 54.840 -0.000 0.000 0.835 908 L CB 1.747 43.806 42.059 -0.000 0.000 1.398 908 L HN 0.472 nan 8.230 nan 0.000 0.429 909 D N 1.249 121.649 120.400 -0.000 0.000 2.551 909 D HA 0.340 4.981 4.640 0.003 0.000 0.294 909 D C -2.057 174.243 176.300 -0.000 0.000 1.201 909 D CA -0.670 53.330 54.000 -0.000 0.000 0.941 909 D CB 0.376 41.176 40.800 -0.000 0.000 0.995 909 D HN 0.307 nan 8.370 nan 0.000 0.502 919 Q N 2.863 122.664 119.800 0.000 0.000 2.245 919 Q HA 0.861 5.203 4.340 0.003 0.000 0.256 919 Q C -0.910 175.091 176.000 0.000 0.000 0.942 919 Q CA -0.889 54.914 55.803 0.000 0.000 0.896 919 Q CB 1.423 30.161 28.738 0.000 0.000 1.272 919 Q HN 0.933 nan 8.270 nan 0.000 0.442 920 L N -0.165 121.059 121.223 0.000 0.000 2.359 920 L HA 0.794 5.136 4.340 0.003 0.000 0.256 920 L C -1.390 175.481 176.870 0.000 0.000 1.026 920 L CA -0.706 54.134 54.840 0.000 0.000 0.828 920 L CB 2.540 44.599 42.059 0.000 0.000 1.406 920 L HN 0.673 nan 8.230 nan 0.000 0.413 921 E N 0.338 120.539 120.200 0.000 0.000 2.347 921 E HA 0.551 4.903 4.350 0.003 0.000 0.285 921 E C -1.802 174.798 176.600 0.001 0.000 0.925 921 E CA -0.671 55.730 56.400 0.001 0.000 0.779 921 E CB 2.757 32.457 29.700 0.000 0.000 1.233 921 E HN 0.556 nan 8.360 nan 0.000 0.414 922 V N 4.487 124.402 119.914 0.001 0.000 2.481 922 V HA 0.451 4.572 4.120 0.003 0.000 0.286 922 V C -0.208 175.887 176.094 0.001 0.000 1.042 922 V CA -0.395 61.906 62.300 0.001 0.000 0.928 922 V CB 1.100 32.923 31.823 0.001 0.000 0.986 922 V HN 0.507 nan 8.190 nan 0.000 0.462 923 I N 4.975 125.545 120.570 0.001 0.000 2.466 923 I HA 0.397 4.568 4.170 0.003 0.000 0.279 923 I C 0.093 176.211 176.117 0.001 0.000 1.033 923 I CA -0.434 60.866 61.300 0.001 0.000 1.123 923 I CB 1.086 39.086 38.000 0.001 0.000 1.237 923 I HN 0.479 nan 8.210 nan 0.000 0.460 924 K N 3.449 123.850 120.400 0.001 0.000 2.138 924 K HA 0.650 4.971 4.320 0.003 0.000 0.251 924 K C 0.479 177.079 176.600 0.002 0.000 1.015 924 K CA -0.571 55.717 56.287 0.001 0.000 0.917 924 K CB 0.655 33.156 32.500 0.001 0.000 1.021 924 K HN 0.651 nan 8.250 nan 0.000 0.485 925 A N 2.055 124.876 122.820 0.002 0.000 2.587 925 A HA -0.034 4.287 4.320 0.003 0.000 0.235 925 A C -0.039 177.546 177.584 0.002 0.000 1.044 925 A CA 0.252 52.290 52.037 0.002 0.000 0.754 925 A CB 0.030 19.031 19.000 0.002 0.000 0.968 925 A HN 0.605 nan 8.150 nan 0.000 0.509 936 E N 2.151 122.360 120.200 0.013 0.000 2.292 936 E HA 0.788 5.140 4.350 0.003 0.000 0.258 936 E C -0.627 175.980 176.600 0.011 0.000 1.115 936 E CA -0.896 55.511 56.400 0.011 0.000 0.929 936 E CB 0.868 30.574 29.700 0.011 0.000 1.161 936 E HN 0.580 nan 8.360 nan 0.000 0.453 937 I N 0.673 121.249 120.570 0.009 0.000 2.619 937 I HA 0.366 4.537 4.170 0.003 0.000 0.292 937 I C -0.006 176.115 176.117 0.008 0.000 1.100 937 I CA -0.622 60.683 61.300 0.008 0.000 1.043 937 I CB 0.751 38.755 38.000 0.007 0.000 1.239 937 I HN 0.598 nan 8.210 nan 0.000 0.420 938 E N 2.038 122.243 120.200 0.008 0.000 2.277 938 E HA 0.902 5.254 4.350 0.003 0.000 0.266 938 E C -0.433 176.171 176.600 0.006 0.000 0.901 938 E CA -0.544 55.861 56.400 0.007 0.000 0.782 938 E CB 2.002 31.707 29.700 0.008 0.000 1.228 938 E HN 0.965 nan 8.360 nan 0.000 0.424 939 T N 0.309 114.866 114.554 0.005 0.000 3.066 939 T HA 0.691 5.043 4.350 0.003 0.000 0.318 939 T C -0.022 174.680 174.700 0.003 0.000 0.979 939 T CA 0.036 62.138 62.100 0.004 0.000 1.025 939 T CB 0.194 69.064 68.868 0.003 0.000 1.002 939 T HN 0.906 nan 8.240 nan 0.000 0.453 940 K N 2.766 123.168 120.400 0.003 0.000 2.201 940 K HA 0.827 5.149 4.320 0.003 0.000 0.278 940 K C -0.424 176.177 176.600 0.002 0.000 1.027 940 K CA -0.539 55.750 56.287 0.002 0.000 0.909 940 K CB 0.412 32.914 32.500 0.002 0.000 1.062 940 K HN 0.724 nan 8.250 nan 0.000 0.465 941 I N 3.506 124.077 120.570 0.001 0.000 2.405 941 I HA 0.308 4.479 4.170 0.003 0.000 0.280 941 I C -1.021 175.097 176.117 0.001 0.000 1.027 941 I CA -0.899 60.402 61.300 0.001 0.000 1.161 941 I CB 1.175 39.176 38.000 0.001 0.000 1.300 941 I HN 0.539 nan 8.210 nan 0.000 0.463 942 I N 7.386 127.956 120.570 0.000 0.000 2.328 942 I HA 0.437 4.609 4.170 0.003 0.000 0.287 942 I C 0.390 176.507 176.117 0.000 0.000 1.012 942 I CA 0.029 61.329 61.300 0.000 0.000 1.195 942 I CB 1.392 39.392 38.000 -0.000 0.000 1.350 942 I HN 0.363 nan 8.210 nan 0.000 0.464 943 I N 5.343 125.913 120.570 -0.000 0.000 2.474 943 I HA 0.790 4.962 4.170 0.003 0.000 0.294 943 I C -0.226 175.891 176.117 -0.000 0.000 1.005 943 I CA -0.503 60.797 61.300 -0.000 0.000 1.113 943 I CB 1.413 39.413 38.000 0.000 0.000 1.289 943 I HN 0.629 nan 8.210 nan 0.000 0.436 944 Q N 2.569 122.369 119.800 -0.000 0.000 2.572 944 Q HA 0.723 5.065 4.340 0.003 0.000 0.284 944 Q C 1.213 177.212 176.000 -0.000 0.000 1.091 944 Q CA -0.083 55.719 55.803 -0.000 0.000 0.840 944 Q CB 2.324 31.062 28.738 -0.001 0.000 1.433 944 Q HN 0.928 nan 8.270 nan 0.000 0.471 945 G N -0.574 108.226 108.800 -0.001 0.000 2.524 945 G HA2 0.047 4.008 3.960 0.003 0.000 0.210 945 G HA3 0.047 4.008 3.960 0.003 0.000 0.210 945 G C -0.381 174.519 174.900 -0.000 0.000 1.187 945 G CA 0.370 45.470 45.100 -0.001 0.000 0.825 945 G HN 0.670 nan 8.290 nan 0.000 0.558 946 D N 0.000 120.400 120.400 -0.001 0.000 6.856 946 D HA 0.000 4.642 4.640 0.003 0.000 0.175 946 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 946 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 946 D HN 0.000 nan 8.370 nan 0.000 0.683