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 3ika_1_A DATA FIRST_RESID 696 DATA SEQUENCE GEAPNQALLR ILKETEFKKI KVLGSGAFGT VYKGLWIPEG EKVKIPVAIK DATA SEQUENCE ELREATSPKA NKEILDEAYV MASVDNPHVC RLLGICLTST VQLIMQLMPF DATA SEQUENCE GCLLDYVREH KDNIGSQYLL NWCVQIAKGM NYLEDRRLVH RDLAARNVLV DATA SEQUENCE KTPQHVKITD FGLAKLLGAE EKEYHAEGGK VPIKWMALES ILHRIYTHQS DATA SEQUENCE DVWSYGVTVW ELMTFGSKPY DGIPASEISS ILEKGERLPQ PPICTIDVYM DATA SEQUENCE IMVKCWMIDA DSRPKFRELI IEFSKMARDP QRYLVIQGDE RMHXXXXXXX DATA SEQUENCE XXXXXXXXEE DMDDVVDADE YLIPQ 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 696 G HA2 0.000 nan 3.960 nan 0.000 0.244 696 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 696 G C 0.000 174.909 174.900 0.015 0.000 0.946 696 G CA 0.000 45.108 45.100 0.014 0.000 0.502 697 E N 0.851 121.059 120.200 0.013 0.000 2.132 697 E HA 0.416 4.763 4.350 -0.006 0.000 0.193 697 E C 1.467 178.075 176.600 0.013 0.000 0.951 697 E CA 0.663 57.071 56.400 0.013 0.000 0.843 697 E CB 0.445 30.152 29.700 0.011 0.000 0.807 697 E HN 0.427 nan 8.360 nan 0.000 0.467 698 A N 3.480 126.307 122.820 0.013 0.000 2.462 698 A HA 0.274 4.591 4.320 -0.006 0.000 0.243 698 A C -1.980 175.614 177.584 0.015 0.000 1.076 698 A CA -0.871 51.174 52.037 0.013 0.000 0.773 698 A CB -0.356 18.652 19.000 0.013 0.000 1.010 698 A HN 0.099 nan 8.150 nan 0.000 0.493 699 P HA 0.110 nan 4.420 nan 0.000 0.275 699 P C -0.850 176.460 177.300 0.016 0.000 1.227 699 P CA -0.460 62.651 63.100 0.018 0.000 0.781 699 P CB 0.575 32.285 31.700 0.016 0.000 0.906 700 N N 2.325 121.038 118.700 0.021 0.000 2.719 700 N HA 0.031 4.767 4.740 -0.006 0.000 0.243 700 N C 0.258 175.770 175.510 0.004 0.000 1.104 700 N CA 0.051 53.106 53.050 0.010 0.000 0.981 700 N CB 0.020 38.516 38.487 0.014 0.000 1.290 700 N HN 0.288 nan 8.380 nan 0.000 0.513 701 Q N 1.271 121.071 119.800 0.000 0.000 2.253 701 Q HA 0.300 4.636 4.340 -0.006 0.000 0.210 701 Q C 0.056 176.050 176.000 -0.010 0.000 0.907 701 Q CA -0.333 55.471 55.803 0.001 0.000 0.948 701 Q CB 0.236 28.976 28.738 0.004 0.000 1.033 701 Q HN 0.656 nan 8.270 nan 0.000 0.471 702 A N 0.779 123.582 122.820 -0.028 0.000 2.531 702 A HA 0.225 4.541 4.320 -0.006 0.000 0.236 702 A C -0.383 177.180 177.584 -0.035 0.000 1.062 702 A CA -0.182 51.827 52.037 -0.048 0.000 0.760 702 A CB 0.116 19.056 19.000 -0.099 0.000 0.995 702 A HN 0.453 nan 8.150 nan 0.000 0.501 703 L N 2.810 124.016 121.223 -0.029 0.000 2.317 703 L HA 0.725 5.061 4.340 -0.006 0.000 0.281 703 L C -0.777 176.079 176.870 -0.023 0.000 1.024 703 L CA -0.619 54.213 54.840 -0.013 0.000 0.810 703 L CB 1.545 43.605 42.059 0.003 0.000 1.240 703 L HN 0.614 nan 8.230 nan 0.000 0.427 704 L N 5.806 127.020 121.223 -0.014 0.000 2.280 704 L HA 0.585 4.921 4.340 -0.006 0.000 0.287 704 L C -0.281 176.582 176.870 -0.011 0.000 1.023 704 L CA -0.222 54.605 54.840 -0.023 0.000 0.819 704 L CB 0.589 42.641 42.059 -0.011 0.000 1.212 704 L HN 0.817 nan 8.230 nan 0.000 0.420 705 R N 4.521 125.008 120.500 -0.022 0.000 2.536 705 R HA 0.672 5.008 4.340 -0.006 0.000 0.279 705 R C -1.050 175.235 176.300 -0.024 0.000 1.001 705 R CA -0.773 55.328 56.100 0.002 0.000 1.027 705 R CB 1.353 31.679 30.300 0.043 0.000 1.096 705 R HN 0.564 nan 8.270 nan 0.000 0.502 706 I N 2.597 123.172 120.570 0.008 0.000 2.474 706 I HA 0.346 4.512 4.170 -0.006 0.000 0.294 706 I C -0.507 175.633 176.117 0.039 0.000 1.005 706 I CA -0.871 60.432 61.300 0.006 0.000 1.113 706 I CB 1.799 39.811 38.000 0.020 0.000 1.289 706 I HN 0.366 nan 8.210 nan 0.000 0.436 707 L N 6.080 127.328 121.223 0.042 0.000 2.386 707 L HA 0.518 4.854 4.340 -0.006 0.000 0.271 707 L C -0.520 176.449 176.870 0.164 0.000 0.993 707 L CA -1.120 53.796 54.840 0.126 0.000 0.819 707 L CB 1.696 43.820 42.059 0.108 0.000 1.294 707 L HN 0.540 nan 8.230 nan 0.000 0.414 708 K N 0.635 121.111 120.400 0.127 0.000 2.326 708 K HA 0.110 4.426 4.320 -0.006 0.000 0.275 708 K C 0.667 177.233 176.600 -0.057 0.000 1.018 708 K CA -0.484 55.830 56.287 0.045 0.000 0.962 708 K CB 1.131 33.643 32.500 0.021 0.000 0.953 708 K HN 0.749 nan 8.250 nan 0.000 0.475 709 E N 1.236 121.329 120.200 -0.180 0.000 2.472 709 E HA -0.166 4.180 4.350 -0.006 0.000 0.200 709 E C 0.735 176.873 176.600 -0.770 0.000 1.046 709 E CA 1.298 57.349 56.400 -0.582 0.000 0.871 709 E CB -0.200 29.323 29.700 -0.295 0.000 0.806 709 E HN 0.789 nan 8.360 nan 0.000 0.533 710 T N -2.543 111.783 114.554 -0.380 0.000 3.129 710 T HA 0.104 4.451 4.350 -0.006 0.000 0.251 710 T C 1.389 175.969 174.700 -0.199 0.000 1.117 710 T CA 0.153 62.090 62.100 -0.270 0.000 1.034 710 T CB 0.246 69.035 68.868 -0.132 0.000 0.968 710 T HN 0.187 nan 8.240 nan 0.000 0.526 711 E N 0.288 120.376 120.200 -0.188 0.000 2.435 711 E HA 0.225 4.572 4.350 -0.006 0.000 0.195 711 E C -0.256 176.557 176.600 0.356 0.000 1.029 711 E CA 0.177 56.682 56.400 0.174 0.000 0.865 711 E CB 0.194 30.161 29.700 0.445 0.000 0.833 711 E HN 0.818 nan 8.360 nan 0.000 0.510 712 F N -0.801 119.246 119.950 0.161 0.000 2.643 712 F HA 0.529 5.055 4.527 -0.002 0.000 0.314 712 F C -0.823 175.010 175.800 0.054 0.000 1.096 712 F CA -1.530 56.562 58.000 0.155 0.000 0.953 712 F CB 0.951 40.028 39.000 0.129 0.000 1.345 712 F HN -0.376 nan 8.300 nan 0.000 0.468 713 K N 0.502 121.031 120.400 0.214 0.000 2.443 713 K HA 0.682 4.999 4.320 -0.006 0.000 0.251 713 K C -1.847 174.813 176.600 0.099 0.000 0.972 713 K CA -1.115 55.217 56.287 0.075 0.000 0.833 713 K CB 2.622 35.138 32.500 0.027 0.000 1.317 713 K HN 0.730 nan 8.250 nan 0.000 0.441 714 K N 2.227 122.625 120.400 -0.003 0.000 2.235 714 K HA 0.297 4.613 4.320 -0.006 0.000 0.266 714 K C -0.150 176.453 176.600 0.004 0.000 0.980 714 K CA -0.613 55.656 56.287 -0.030 0.000 0.849 714 K CB 1.331 33.632 32.500 -0.332 0.000 1.098 714 K HN 0.478 nan 8.250 nan 0.000 0.445 715 I N 2.041 122.649 120.570 0.064 0.000 2.685 715 I HA -0.040 4.126 4.170 -0.006 0.000 0.251 715 I C 0.342 176.508 176.117 0.082 0.000 1.102 715 I CA 0.902 62.238 61.300 0.059 0.000 1.442 715 I CB 0.189 38.223 38.000 0.057 0.000 1.194 715 I HN 0.580 nan 8.210 nan 0.000 0.448 716 K N 0.007 120.481 120.400 0.123 0.000 2.495 716 K HA 0.656 4.972 4.320 -0.006 0.000 0.268 716 K C -1.057 175.654 176.600 0.185 0.000 1.008 716 K CA -0.907 55.457 56.287 0.129 0.000 0.882 716 K CB 2.389 34.936 32.500 0.078 0.000 1.443 716 K HN -0.149 nan 8.250 nan 0.000 0.447 717 V N 1.739 121.735 119.914 0.136 0.000 2.483 717 V HA 0.424 4.540 4.120 -0.006 0.000 0.295 717 V C 0.139 176.244 176.094 0.019 0.000 1.035 717 V CA -0.566 61.773 62.300 0.065 0.000 0.896 717 V CB 0.851 32.666 31.823 -0.013 0.000 0.986 717 V HN 0.902 nan 8.190 nan 0.000 0.447 718 L N 4.557 125.779 121.223 -0.003 0.000 2.185 718 L HA 0.548 4.884 4.340 -0.006 0.000 0.198 718 L C 1.400 178.267 176.870 -0.003 0.000 1.079 718 L CA 1.027 55.871 54.840 0.007 0.000 0.780 718 L CB -0.423 41.645 42.059 0.015 0.000 0.955 718 L HN 0.833 nan 8.230 nan 0.000 0.462 719 G N -0.429 108.362 108.800 -0.016 0.000 2.524 719 G HA2 0.576 4.532 3.960 -0.006 0.000 0.310 719 G HA3 0.576 4.532 3.960 -0.006 0.000 0.310 719 G C -1.141 173.738 174.900 -0.034 0.000 1.279 719 G CA -0.243 44.868 45.100 0.017 0.000 0.974 719 G HN 0.114 nan 8.290 nan 0.000 0.484 720 S N -0.464 115.207 115.700 -0.049 0.000 2.541 720 S HA 0.924 5.390 4.470 -0.006 0.000 0.280 720 S C -0.190 174.291 174.600 -0.198 0.000 1.112 720 S CA -0.476 57.608 58.200 -0.194 0.000 0.925 720 S CB 2.154 65.261 63.200 -0.155 0.000 1.067 720 S HN 1.586 nan 8.310 nan 0.000 0.479 721 G N -0.190 108.295 108.800 -0.525 0.000 2.660 721 G HA2 0.660 4.616 3.960 -0.006 0.000 0.290 721 G HA3 0.660 4.616 3.960 -0.006 0.000 0.290 721 G C 0.404 174.997 174.900 -0.512 0.000 1.432 721 G CA -0.267 44.611 45.100 -0.369 0.000 0.807 721 G HN 1.006 nan 8.290 nan 0.000 0.485 722 A N -0.217 122.483 122.820 -0.201 0.000 1.972 722 A HA 0.122 4.438 4.320 -0.006 0.000 0.219 722 A C 2.069 179.563 177.584 -0.149 0.000 1.169 722 A CA 2.364 54.318 52.037 -0.138 0.000 0.635 722 A CB -0.796 18.185 19.000 -0.031 0.000 0.810 722 A HN 1.435 nan 8.150 nan 0.000 0.446 723 F N -0.736 119.198 119.950 -0.026 0.000 2.216 723 F HA 0.334 4.857 4.527 -0.006 0.000 0.300 723 F C 0.962 176.745 175.800 -0.028 0.000 1.085 723 F CA 0.590 58.574 58.000 -0.027 0.000 1.326 723 F CB -0.838 38.141 39.000 -0.035 0.000 1.027 723 F HN 0.458 nan 8.300 nan 0.000 0.497 724 G N -1.009 106.965 108.800 -1.377 0.000 2.368 724 G HA2 0.386 4.342 3.960 -0.006 0.000 0.269 724 G HA3 0.386 4.342 3.960 -0.006 0.000 0.269 724 G C -1.421 172.817 174.900 -1.104 0.000 1.291 724 G CA -0.266 44.344 45.100 -0.817 0.000 0.903 724 G HN 0.258 nan 8.290 nan 0.000 0.483 725 T N -0.357 113.923 114.554 -0.456 0.000 2.912 725 T HA 0.639 4.985 4.350 -0.006 0.000 0.299 725 T C -1.093 173.414 174.700 -0.322 0.000 1.052 725 T CA -0.079 61.752 62.100 -0.448 0.000 0.996 725 T CB 1.861 70.409 68.868 -0.534 0.000 1.070 725 T HN 1.645 nan 8.240 nan 0.000 0.465 726 V N 3.934 123.690 119.914 -0.263 0.000 2.448 726 V HA 0.716 4.832 4.120 -0.006 0.000 0.295 726 V C -1.801 174.137 176.094 -0.261 0.000 1.025 726 V CA -0.515 61.688 62.300 -0.161 0.000 0.859 726 V CB 0.536 32.379 31.823 0.034 0.000 0.988 726 V HN 0.819 nan 8.190 nan 0.000 0.431 727 Y N 4.253 124.584 120.300 0.053 0.000 2.419 727 Y HA 0.528 5.076 4.550 -0.004 0.000 0.328 727 Y C 0.430 176.351 175.900 0.035 0.000 1.162 727 Y CA -0.572 57.555 58.100 0.046 0.000 1.174 727 Y CB 1.489 39.983 38.460 0.057 0.000 1.228 727 Y HN 0.620 nan 8.280 nan 0.000 0.473 728 K N 1.257 121.779 120.400 0.205 0.000 2.201 728 K HA 0.675 4.991 4.320 -0.006 0.000 0.278 728 K C -0.296 176.387 176.600 0.138 0.000 1.027 728 K CA -0.118 56.245 56.287 0.127 0.000 0.909 728 K CB 0.581 33.130 32.500 0.083 0.000 1.062 728 K HN 0.952 nan 8.250 nan 0.000 0.465 729 G N 2.619 111.487 108.800 0.113 0.000 2.650 729 G HA2 0.481 4.437 3.960 -0.006 0.000 0.310 729 G HA3 0.481 4.437 3.960 -0.006 0.000 0.310 729 G C -2.037 172.939 174.900 0.125 0.000 1.270 729 G CA -0.756 44.416 45.100 0.120 0.000 0.810 729 G HN 0.463 nan 8.290 nan 0.000 0.493 730 L N -0.520 120.803 121.223 0.166 0.000 2.370 730 L HA 0.728 5.064 4.340 -0.006 0.000 0.266 730 L C -1.497 175.570 176.870 0.329 0.000 1.002 730 L CA -0.464 54.489 54.840 0.189 0.000 0.818 730 L CB 2.381 44.515 42.059 0.124 0.000 1.325 730 L HN 0.664 nan 8.230 nan 0.000 0.418 731 W N 5.232 126.580 121.300 0.079 0.000 2.532 731 W HA 0.729 5.384 4.660 -0.009 0.000 0.321 731 W C -1.494 175.075 176.519 0.083 0.000 1.037 731 W CA -1.529 55.886 57.345 0.117 0.000 1.220 731 W CB 1.111 30.596 29.460 0.043 0.000 1.361 731 W HN 0.255 nan 8.180 nan 0.000 0.468 732 I N 9.522 130.158 120.570 0.110 0.000 2.495 732 I HA 0.261 4.427 4.170 -0.006 0.000 0.277 732 I C -1.924 174.057 176.117 -0.228 0.000 1.045 732 I CA -2.029 59.166 61.300 -0.175 0.000 1.135 732 I CB 1.279 39.262 38.000 -0.028 0.000 1.241 732 I HN 0.121 nan 8.210 nan 0.000 0.469 733 P HA 0.078 nan 4.420 nan 0.000 0.268 733 P C -0.169 177.060 177.300 -0.118 0.000 1.205 733 P CA -0.049 62.896 63.100 -0.259 0.000 0.771 733 P CB 0.713 32.143 31.700 -0.450 0.000 0.858 734 E N 0.926 121.118 120.200 -0.013 0.000 2.415 734 E HA 0.194 4.540 4.350 -0.006 0.000 0.262 734 E C 1.391 177.972 176.600 -0.032 0.000 1.038 734 E CA 0.827 57.220 56.400 -0.012 0.000 0.921 734 E CB -0.001 29.710 29.700 0.018 0.000 0.950 734 E HN 0.734 nan 8.360 nan 0.000 0.438 735 G N 3.217 111.997 108.800 -0.033 0.000 4.148 735 G HA2 -0.386 3.570 3.960 -0.006 0.000 0.221 735 G HA3 -0.386 3.570 3.960 -0.006 0.000 0.221 735 G C -0.176 174.691 174.900 -0.055 0.000 1.373 735 G CA 0.521 45.599 45.100 -0.036 0.000 0.940 735 G HN 0.648 nan 8.290 nan 0.000 0.610 736 E N 1.685 121.838 120.200 -0.078 0.000 2.415 736 E HA 0.461 4.807 4.350 -0.006 0.000 0.263 736 E C -0.067 176.467 176.600 -0.110 0.000 0.995 736 E CA 0.252 56.592 56.400 -0.100 0.000 0.915 736 E CB 0.751 30.365 29.700 -0.143 0.000 0.951 736 E HN 0.402 nan 8.360 nan 0.000 0.449 737 K N 2.709 123.056 120.400 -0.090 0.000 2.281 737 K HA 0.354 4.670 4.320 -0.006 0.000 0.272 737 K C -1.021 175.521 176.600 -0.097 0.000 1.048 737 K CA -0.472 55.765 56.287 -0.084 0.000 0.898 737 K CB 0.896 33.362 32.500 -0.057 0.000 1.128 737 K HN 0.452 nan 8.250 nan 0.000 0.460 738 V N -0.223 119.616 119.914 -0.124 0.000 3.236 738 V HA 0.472 4.588 4.120 -0.006 0.000 0.287 738 V C -1.790 174.225 176.094 -0.132 0.000 1.491 738 V CA -1.323 60.904 62.300 -0.123 0.000 1.037 738 V CB 1.955 33.680 31.823 -0.163 0.000 1.160 738 V HN 0.549 nan 8.190 nan 0.000 0.453 739 K N 2.420 122.767 120.400 -0.089 0.000 2.450 739 K HA 0.712 5.028 4.320 -0.006 0.000 0.257 739 K C -1.595 174.982 176.600 -0.038 0.000 0.953 739 K CA -0.517 55.736 56.287 -0.057 0.000 0.844 739 K CB 2.542 35.033 32.500 -0.015 0.000 1.103 739 K HN 0.647 nan 8.250 nan 0.000 0.429 740 I N 5.117 125.675 120.570 -0.020 0.000 2.321 740 I HA 0.171 4.337 4.170 -0.006 0.000 0.291 740 I C -2.087 174.114 176.117 0.139 0.000 0.998 740 I CA -2.242 59.094 61.300 0.060 0.000 1.227 740 I CB 1.299 39.370 38.000 0.119 0.000 1.368 740 I HN 0.339 nan 8.210 nan 0.000 0.466 741 P HA 0.193 nan 4.420 nan 0.000 0.276 741 P C -0.888 176.461 177.300 0.082 0.000 1.243 741 P CA 0.001 63.146 63.100 0.076 0.000 0.768 741 P CB 0.983 32.703 31.700 0.032 0.000 0.856 742 V N -0.137 119.823 119.914 0.078 0.000 3.206 742 V HA 0.926 5.042 4.120 -0.006 0.000 0.305 742 V C -1.055 175.055 176.094 0.026 0.000 1.257 742 V CA -1.611 60.716 62.300 0.044 0.000 1.057 742 V CB 1.669 33.506 31.823 0.024 0.000 1.075 742 V HN 0.559 nan 8.190 nan 0.000 0.443 743 A N 1.917 124.734 122.820 -0.005 0.000 2.287 743 A HA 0.903 5.219 4.320 -0.006 0.000 0.317 743 A C -0.870 176.700 177.584 -0.024 0.000 1.220 743 A CA -0.487 51.556 52.037 0.010 0.000 0.835 743 A CB 0.567 19.570 19.000 0.005 0.000 1.180 743 A HN 0.851 nan 8.150 nan 0.000 0.500 744 I N 1.873 122.466 120.570 0.038 0.000 2.336 744 I HA 0.338 4.505 4.170 -0.006 0.000 0.292 744 I C 0.299 176.487 176.117 0.118 0.000 0.991 744 I CA -0.077 61.236 61.300 0.020 0.000 1.227 744 I CB 1.771 39.829 38.000 0.097 0.000 1.366 744 I HN 0.637 nan 8.210 nan 0.000 0.466 745 K N 6.046 126.483 120.400 0.060 0.000 2.293 745 K HA 0.367 4.683 4.320 -0.006 0.000 0.267 745 K C -0.630 176.053 176.600 0.139 0.000 1.010 745 K CA -0.461 55.885 56.287 0.099 0.000 0.875 745 K CB 0.865 33.393 32.500 0.047 0.000 1.106 745 K HN 0.576 nan 8.250 nan 0.000 0.450 746 E N 4.868 125.183 120.200 0.191 0.000 2.156 746 E HA 0.252 4.599 4.350 -0.006 0.000 0.279 746 E C -1.134 175.558 176.600 0.153 0.000 0.965 746 E CA -0.751 55.767 56.400 0.196 0.000 0.789 746 E CB 0.886 30.775 29.700 0.314 0.000 1.098 746 E HN 0.509 nan 8.360 nan 0.000 0.397 747 L N 2.266 123.568 121.223 0.131 0.000 2.325 747 L HA 0.390 4.726 4.340 -0.006 0.000 0.278 747 L C 0.508 177.423 176.870 0.074 0.000 1.023 747 L CA -0.682 54.237 54.840 0.132 0.000 0.811 747 L CB 1.570 43.703 42.059 0.122 0.000 1.249 747 L HN 0.299 nan 8.230 nan 0.000 0.431 748 R N 1.047 121.577 120.500 0.051 0.000 2.679 748 R HA 0.052 4.388 4.340 -0.006 0.000 0.268 748 R C -0.016 176.301 176.300 0.029 0.000 1.044 748 R CA -0.610 55.501 56.100 0.018 0.000 1.105 748 R CB 0.554 30.849 30.300 -0.008 0.000 0.989 748 R HN 0.669 nan 8.270 nan 0.000 0.447 749 E N 1.268 121.479 120.200 0.019 0.000 2.534 749 E HA 0.119 4.465 4.350 -0.006 0.000 0.264 749 E C -0.593 176.019 176.600 0.019 0.000 0.981 749 E CA 0.950 57.361 56.400 0.019 0.000 0.948 749 E CB 0.630 30.337 29.700 0.012 0.000 0.934 749 E HN 0.759 nan 8.360 nan 0.000 0.459 750 A N 4.028 126.860 122.820 0.019 0.000 2.347 750 A HA 0.181 4.497 4.320 -0.006 0.000 0.287 750 A C 1.018 178.609 177.584 0.012 0.000 1.199 750 A CA -0.037 52.010 52.037 0.017 0.000 0.851 750 A CB 0.336 19.345 19.000 0.016 0.000 1.118 750 A HN 0.777 nan 8.150 nan 0.000 0.525 751 T N 1.469 116.030 114.554 0.011 0.000 2.857 751 T HA 0.010 4.356 4.350 -0.006 0.000 0.266 751 T C 1.102 175.805 174.700 0.006 0.000 1.048 751 T CA 1.640 63.744 62.100 0.008 0.000 1.139 751 T CB -0.169 68.703 68.868 0.008 0.000 0.874 751 T HN 0.984 nan 8.240 nan 0.000 0.455 752 S N -0.099 115.605 115.700 0.006 0.000 2.599 752 S HA 0.476 4.942 4.470 -0.006 0.000 0.287 752 S C -2.477 172.125 174.600 0.003 0.000 1.105 752 S CA -1.576 56.626 58.200 0.004 0.000 0.899 752 S CB 2.173 65.375 63.200 0.003 0.000 1.100 752 S HN -0.206 nan 8.310 nan 0.000 0.482 753 P HA -0.154 nan 4.420 nan 0.000 0.216 753 P C 1.290 178.590 177.300 -0.001 0.000 1.154 753 P CA 1.416 64.516 63.100 -0.000 0.000 0.865 753 P CB 0.032 31.731 31.700 -0.002 0.000 0.789 754 K N 0.113 120.513 120.400 -0.001 0.000 2.002 754 K HA -0.117 4.199 4.320 -0.006 0.000 0.209 754 K C 2.090 178.689 176.600 -0.001 0.000 1.048 754 K CA 1.720 58.006 56.287 -0.002 0.000 0.930 754 K CB -1.158 31.341 32.500 -0.001 0.000 0.714 754 K HN -0.059 nan 8.250 nan 0.000 0.438 755 A N 0.722 123.543 122.820 0.002 0.000 1.903 755 A HA -0.300 4.016 4.320 -0.006 0.000 0.219 755 A C 2.079 179.666 177.584 0.006 0.000 1.191 755 A CA 2.362 54.403 52.037 0.005 0.000 0.638 755 A CB -1.199 17.807 19.000 0.010 0.000 0.823 755 A HN 0.613 nan 8.150 nan 0.000 0.451 756 N N -0.804 117.899 118.700 0.006 0.000 2.120 756 N HA -0.218 4.518 4.740 -0.006 0.000 0.188 756 N C 1.845 177.355 175.510 0.000 0.000 1.024 756 N CA 1.709 54.763 53.050 0.006 0.000 0.852 756 N CB -0.158 38.333 38.487 0.006 0.000 1.003 756 N HN 0.636 nan 8.380 nan 0.000 0.424 757 K N 1.041 121.438 120.400 -0.004 0.000 2.063 757 K HA -0.188 4.128 4.320 -0.006 0.000 0.208 757 K C 1.921 178.513 176.600 -0.014 0.000 1.048 757 K CA 1.762 58.042 56.287 -0.012 0.000 0.928 757 K CB -0.179 32.312 32.500 -0.015 0.000 0.713 757 K HN 0.200 nan 8.250 nan 0.000 0.442 758 E N 0.590 120.784 120.200 -0.011 0.000 2.268 758 E HA -0.129 4.217 4.350 -0.006 0.000 0.195 758 E C 1.859 178.454 176.600 -0.009 0.000 0.995 758 E CA 1.189 57.581 56.400 -0.014 0.000 0.836 758 E CB -0.812 28.879 29.700 -0.015 0.000 0.763 758 E HN 0.515 nan 8.360 nan 0.000 0.491 759 I N 0.451 121.020 120.570 -0.002 0.000 2.353 759 I HA 0.028 4.195 4.170 -0.006 0.000 0.248 759 I C 2.645 178.764 176.117 0.003 0.000 1.119 759 I CA 0.925 62.226 61.300 0.002 0.000 1.417 759 I CB -1.129 36.877 38.000 0.010 0.000 1.078 759 I HN 0.270 nan 8.210 nan 0.000 0.421 760 L N 0.419 121.644 121.223 0.003 0.000 2.291 760 L HA -0.159 4.177 4.340 -0.006 0.000 0.214 760 L C 2.063 178.951 176.870 0.031 0.000 1.120 760 L CA 0.824 55.671 54.840 0.011 0.000 0.799 760 L CB -0.454 41.605 42.059 0.000 0.000 0.925 760 L HN 0.185 nan 8.230 nan 0.000 0.446 761 D N -0.072 120.336 120.400 0.013 0.000 2.103 761 D HA -0.202 4.434 4.640 -0.006 0.000 0.199 761 D C 1.925 178.262 176.300 0.062 0.000 0.978 761 D CA 1.040 55.059 54.000 0.033 0.000 0.829 761 D CB 0.004 40.798 40.800 -0.011 0.000 0.981 761 D HN 0.329 nan 8.370 nan 0.000 0.464 762 E N 0.888 121.096 120.200 0.013 0.000 2.049 762 E HA -0.235 4.111 4.350 -0.006 0.000 0.198 762 E C 1.965 178.539 176.600 -0.044 0.000 1.007 762 E CA 1.577 57.970 56.400 -0.011 0.000 0.809 762 E CB -0.083 29.614 29.700 -0.005 0.000 0.749 762 E HN 0.161 nan 8.360 nan 0.000 0.450 763 A N -0.010 122.798 122.820 -0.019 0.000 1.933 763 A HA -0.200 4.116 4.320 -0.006 0.000 0.218 763 A C 2.095 179.652 177.584 -0.045 0.000 1.175 763 A CA 1.556 53.566 52.037 -0.045 0.000 0.628 763 A CB -0.987 18.000 19.000 -0.023 0.000 0.814 763 A HN 0.655 nan 8.150 nan 0.000 0.444 764 Y N 1.144 121.386 120.300 -0.097 0.000 2.145 764 Y HA -0.213 4.333 4.550 -0.007 0.000 0.286 764 Y C 2.403 178.227 175.900 -0.127 0.000 1.145 764 Y CA 2.397 60.441 58.100 -0.093 0.000 1.148 764 Y CB -0.388 38.029 38.460 -0.071 0.000 0.981 764 Y HN 0.211 nan 8.280 nan 0.000 0.507 765 V N -0.698 119.095 119.914 -0.203 0.000 2.358 765 V HA -0.284 3.832 4.120 -0.006 0.000 0.246 765 V C 2.297 178.104 176.094 -0.478 0.000 1.047 765 V CA 2.135 64.201 62.300 -0.390 0.000 1.035 765 V CB -1.016 30.647 31.823 -0.267 0.000 0.658 765 V HN 0.597 nan 8.190 nan 0.000 0.452 766 M N 0.959 120.280 119.600 -0.465 0.000 2.159 766 M HA -0.003 4.473 4.480 -0.006 0.000 0.263 766 M C 2.178 178.300 176.300 -0.297 0.000 1.063 766 M CA 2.148 57.164 55.300 -0.473 0.000 1.110 766 M CB -0.370 32.008 32.600 -0.372 0.000 1.374 766 M HN 0.488 nan 8.290 nan 0.000 0.411 767 A N -0.606 122.060 122.820 -0.257 0.000 2.014 767 A HA -0.096 4.220 4.320 -0.006 0.000 0.218 767 A C 2.114 179.573 177.584 -0.208 0.000 1.163 767 A CA 1.634 53.554 52.037 -0.195 0.000 0.652 767 A CB -0.786 18.116 19.000 -0.164 0.000 0.808 767 A HN 0.679 nan 8.150 nan 0.000 0.449 768 S N -0.658 114.856 115.700 -0.310 0.000 2.548 768 S HA 0.220 4.686 4.470 -0.006 0.000 0.215 768 S C 0.480 174.979 174.600 -0.169 0.000 0.976 768 S CA 0.335 58.362 58.200 -0.288 0.000 0.908 768 S CB -0.769 62.121 63.200 -0.517 0.000 0.781 768 S HN 0.990 nan 8.310 nan 0.000 0.519 769 V N 0.529 120.354 119.914 -0.148 0.000 2.370 769 V HA 0.700 4.816 4.120 -0.006 0.000 0.283 769 V C -1.301 174.806 176.094 0.021 0.000 1.023 769 V CA -0.709 61.599 62.300 0.014 0.000 0.857 769 V CB 1.244 33.065 31.823 -0.002 0.000 0.985 769 V HN 0.166 nan 8.190 nan 0.000 0.443 770 D N 4.486 124.927 120.400 0.067 0.000 2.481 770 D HA 0.575 5.211 4.640 -0.006 0.000 0.246 770 D C -0.832 175.249 176.300 -0.365 0.000 1.109 770 D CA -0.012 53.937 54.000 -0.085 0.000 0.845 770 D CB 1.637 42.414 40.800 -0.038 0.000 1.160 770 D HN 0.959 nan 8.370 nan 0.000 0.534 771 N N 2.821 121.280 118.700 -0.402 0.000 2.935 771 N HA 0.351 5.087 4.740 -0.006 0.000 0.248 771 N C -2.459 172.887 175.510 -0.273 0.000 1.276 771 N CA -1.092 51.636 53.050 -0.538 0.000 0.906 771 N CB 1.829 39.721 38.487 -0.992 0.000 1.564 771 N HN -0.007 nan 8.380 nan 0.000 0.500 772 P HA -0.034 nan 4.420 nan 0.000 0.220 772 P C -0.093 176.993 177.300 -0.358 0.000 1.148 772 P CA 1.190 64.113 63.100 -0.295 0.000 0.803 772 P CB 0.086 31.520 31.700 -0.444 0.000 0.782 773 H N -1.977 117.062 119.070 -0.052 0.000 2.528 773 H HA 0.343 4.895 4.556 -0.006 0.000 0.282 773 H C -0.079 175.246 175.328 -0.005 0.000 1.097 773 H CA -0.003 56.015 56.048 -0.051 0.000 1.121 773 H CB 0.658 30.357 29.762 -0.106 0.000 1.590 773 H HN -0.035 nan 8.280 nan 0.000 0.553 774 V N 0.913 120.878 119.914 0.085 0.000 2.789 774 V HA 0.168 4.284 4.120 -0.006 0.000 0.311 774 V C 0.442 176.616 176.094 0.134 0.000 1.073 774 V CA -0.873 61.523 62.300 0.160 0.000 0.921 774 V CB 2.516 34.475 31.823 0.227 0.000 1.009 774 V HN 0.273 nan 8.190 nan 0.000 0.426 775 C N 3.221 122.642 119.300 0.202 0.000 2.657 775 C HA 0.503 4.959 4.460 -0.006 0.000 0.404 775 C C 0.626 175.667 174.990 0.084 0.000 1.291 775 C CA -0.215 58.887 59.018 0.140 0.000 2.218 775 C CB -0.078 27.759 27.740 0.163 0.000 2.687 775 C HN 0.889 nan 8.230 nan 0.000 0.634 776 R N 1.073 121.583 120.500 0.017 0.000 2.670 776 R HA 0.610 4.946 4.340 -0.006 0.000 0.289 776 R C -0.994 175.274 176.300 -0.053 0.000 0.965 776 R CA -0.765 55.312 56.100 -0.038 0.000 0.899 776 R CB 0.886 31.160 30.300 -0.042 0.000 1.173 776 R HN 0.646 nan 8.270 nan 0.000 0.456 777 L N 4.387 125.555 121.223 -0.092 0.000 2.410 777 L HA 0.081 4.417 4.340 -0.006 0.000 0.273 777 L C 0.209 177.010 176.870 -0.115 0.000 1.152 777 L CA 0.306 55.080 54.840 -0.110 0.000 0.855 777 L CB 0.923 42.905 42.059 -0.128 0.000 1.129 777 L HN 0.760 nan 8.230 nan 0.000 0.463 778 L N 3.949 125.077 121.223 -0.157 0.000 2.127 778 L HA 0.433 4.769 4.340 -0.006 0.000 0.203 778 L C 1.004 177.713 176.870 -0.268 0.000 1.080 778 L CA 1.047 55.777 54.840 -0.183 0.000 0.768 778 L CB -0.961 40.946 42.059 -0.255 0.000 0.924 778 L HN 0.789 nan 8.230 nan 0.000 0.444 779 G N -1.854 106.742 108.800 -0.340 0.000 2.523 779 G HA2 0.442 4.398 3.960 -0.006 0.000 0.291 779 G HA3 0.442 4.398 3.960 -0.006 0.000 0.291 779 G C -1.893 172.849 174.900 -0.263 0.000 1.450 779 G CA -0.363 44.554 45.100 -0.304 0.000 0.790 779 G HN -0.080 nan 8.290 nan 0.000 0.496 780 I N -0.850 119.619 120.570 -0.168 0.000 2.846 780 I HA 0.741 4.907 4.170 -0.006 0.000 0.307 780 I C -0.937 175.140 176.117 -0.066 0.000 1.053 780 I CA -1.045 60.186 61.300 -0.114 0.000 1.050 780 I CB 2.104 40.067 38.000 -0.062 0.000 1.239 780 I HN 0.666 nan 8.210 nan 0.000 0.439 781 C N 7.264 126.554 119.300 -0.017 0.000 2.364 781 C HA 0.463 4.919 4.460 -0.006 0.000 0.324 781 C C 0.155 175.175 174.990 0.051 0.000 1.234 781 C CA -0.752 58.301 59.018 0.059 0.000 1.417 781 C CB 0.395 28.244 27.740 0.181 0.000 2.101 781 C HN 0.705 nan 8.230 nan 0.000 0.466 782 L N 6.590 127.837 121.223 0.040 0.000 2.796 782 L HA 0.194 4.531 4.340 -0.006 0.000 0.235 782 L C 1.142 178.031 176.870 0.031 0.000 1.344 782 L CA 0.040 54.898 54.840 0.031 0.000 1.245 782 L CB -0.861 41.211 42.059 0.021 0.000 1.556 782 L HN 0.824 nan 8.230 nan 0.000 0.423 783 T N -3.612 110.966 114.554 0.040 0.000 2.754 783 T HA 0.065 4.411 4.350 -0.006 0.000 0.286 783 T C 1.508 176.225 174.700 0.029 0.000 0.997 783 T CA -0.123 61.996 62.100 0.032 0.000 0.982 783 T CB 1.166 70.057 68.868 0.038 0.000 1.027 783 T HN 0.427 nan 8.240 nan 0.000 0.529 784 S N -0.025 115.688 115.700 0.022 0.000 2.402 784 S HA -0.096 4.370 4.470 -0.006 0.000 0.233 784 S C 1.110 175.726 174.600 0.027 0.000 1.030 784 S CA 0.955 59.167 58.200 0.020 0.000 1.003 784 S CB -1.206 62.003 63.200 0.015 0.000 0.813 784 S HN 1.067 nan 8.310 nan 0.000 0.477 785 T N 1.421 115.996 114.554 0.035 0.000 2.770 785 T HA 0.671 5.018 4.350 -0.006 0.000 0.297 785 T C -0.076 174.659 174.700 0.058 0.000 0.997 785 T CA -0.985 61.142 62.100 0.046 0.000 0.949 785 T CB 1.149 70.049 68.868 0.053 0.000 0.941 785 T HN 0.150 nan 8.240 nan 0.000 0.457 786 V N 3.125 123.071 119.914 0.053 0.000 3.096 786 V HA 0.297 4.414 4.120 -0.006 0.000 0.306 786 V C 0.278 176.412 176.094 0.067 0.000 1.088 786 V CA -0.622 61.708 62.300 0.051 0.000 1.129 786 V CB 0.016 31.859 31.823 0.034 0.000 1.014 786 V HN 0.941 nan 8.190 nan 0.000 0.486 787 Q N 2.651 122.486 119.800 0.060 0.000 2.347 787 Q HA 0.702 5.038 4.340 -0.006 0.000 0.271 787 Q C -1.566 174.417 176.000 -0.030 0.000 1.064 787 Q CA -0.772 55.062 55.803 0.053 0.000 0.800 787 Q CB 2.728 31.535 28.738 0.115 0.000 1.304 787 Q HN 0.616 nan 8.270 nan 0.000 0.438 788 L N 2.400 123.589 121.223 -0.056 0.000 2.322 788 L HA 0.581 4.917 4.340 -0.006 0.000 0.281 788 L C -0.697 176.058 176.870 -0.192 0.000 1.014 788 L CA -0.941 53.831 54.840 -0.115 0.000 0.815 788 L CB 1.045 43.060 42.059 -0.073 0.000 1.247 788 L HN 0.482 nan 8.230 nan 0.000 0.421 789 I N 3.546 123.937 120.570 -0.299 0.000 2.354 789 I HA 0.488 4.654 4.170 -0.006 0.000 0.292 789 I C -0.041 175.909 176.117 -0.278 0.000 0.989 789 I CA 0.201 61.264 61.300 -0.395 0.000 1.188 789 I CB 1.542 39.115 38.000 -0.712 0.000 1.342 789 I HN 0.560 nan 8.210 nan 0.000 0.457 790 M N 3.947 123.437 119.600 -0.184 0.000 2.619 790 M HA 0.392 4.869 4.480 -0.006 0.000 0.297 790 M C -0.426 175.840 176.300 -0.057 0.000 1.229 790 M CA -0.759 54.479 55.300 -0.103 0.000 0.860 790 M CB 2.080 34.645 32.600 -0.057 0.000 1.741 790 M HN 0.448 nan 8.290 nan 0.000 0.462 791 Q N 1.787 121.575 119.800 -0.020 0.000 2.330 791 Q HA 0.176 4.512 4.340 -0.006 0.000 0.279 791 Q C -1.148 174.857 176.000 0.008 0.000 1.024 791 Q CA -0.144 55.666 55.803 0.012 0.000 0.900 791 Q CB 0.870 29.616 28.738 0.013 0.000 1.221 791 Q HN 0.550 nan 8.270 nan 0.000 0.396 792 L N 4.031 125.263 121.223 0.016 0.000 2.416 792 L HA 0.124 4.460 4.340 -0.006 0.000 0.272 792 L C -0.618 176.256 176.870 0.006 0.000 1.161 792 L CA 0.408 55.254 54.840 0.010 0.000 0.845 792 L CB 0.684 42.749 42.059 0.010 0.000 1.119 792 L HN 0.618 nan 8.230 nan 0.000 0.464 793 M N 7.417 127.023 119.600 0.011 0.000 2.152 793 M HA 0.318 4.794 4.480 -0.006 0.000 0.354 793 M C -1.656 174.654 176.300 0.016 0.000 1.173 793 M CA -2.784 52.532 55.300 0.028 0.000 1.110 793 M CB 0.397 33.017 32.600 0.035 0.000 1.366 793 M HN 0.356 nan 8.290 nan 0.000 0.415 794 P HA -0.080 nan 4.420 nan 0.000 0.223 794 P C 0.688 177.814 177.300 -0.290 0.000 1.144 794 P CA 1.355 64.331 63.100 -0.207 0.000 0.783 794 P CB 0.055 31.535 31.700 -0.365 0.000 0.771 795 F N -1.682 118.267 119.950 -0.001 0.000 2.704 795 F HA 0.395 4.918 4.527 -0.005 0.000 0.304 795 F C 1.700 177.521 175.800 0.035 0.000 1.094 795 F CA 0.749 58.762 58.000 0.022 0.000 1.275 795 F CB -0.055 38.909 39.000 -0.061 0.000 1.073 795 F HN -0.045 nan 8.300 nan 0.000 0.586 796 G N 0.103 108.995 108.800 0.153 0.000 2.660 796 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.215 796 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.215 796 G C -0.444 174.488 174.900 0.052 0.000 1.345 796 G CA -1.019 44.139 45.100 0.098 0.000 0.877 796 G HN 0.605 nan 8.290 nan 0.000 0.549 797 C N -0.179 119.137 119.300 0.026 0.000 2.435 797 C HA 0.734 5.190 4.460 -0.006 0.000 0.375 797 C C 2.207 177.171 174.990 -0.044 0.000 1.281 797 C CA -0.173 58.826 59.018 -0.031 0.000 1.963 797 C CB 0.016 27.738 27.740 -0.030 0.000 2.490 797 C HN 0.998 nan 8.230 nan 0.000 0.557 798 L N 1.827 122.961 121.223 -0.148 0.000 2.054 798 L HA -0.220 4.116 4.340 -0.006 0.000 0.220 798 L C 2.587 179.416 176.870 -0.068 0.000 1.081 798 L CA 1.842 56.550 54.840 -0.220 0.000 0.780 798 L CB -0.416 41.407 42.059 -0.394 0.000 0.893 798 L HN 0.964 nan 8.230 nan 0.000 0.438 799 L N 0.018 121.217 121.223 -0.040 0.000 2.034 799 L HA -0.352 3.984 4.340 -0.006 0.000 0.217 799 L C 2.050 178.959 176.870 0.066 0.000 1.077 799 L CA 2.304 57.159 54.840 0.024 0.000 0.769 799 L CB -0.925 41.153 42.059 0.031 0.000 0.890 799 L HN 0.317 nan 8.230 nan 0.000 0.435 800 D N -2.135 118.310 120.400 0.075 0.000 2.149 800 D HA -0.205 4.431 4.640 -0.006 0.000 0.201 800 D C 2.044 178.440 176.300 0.160 0.000 0.972 800 D CA 1.313 55.379 54.000 0.109 0.000 0.835 800 D CB -0.239 40.625 40.800 0.107 0.000 0.966 800 D HN 0.503 nan 8.370 nan 0.000 0.476 801 Y N 1.710 122.022 120.300 0.019 0.000 2.181 801 Y HA -0.232 4.314 4.550 -0.007 0.000 0.288 801 Y C 2.273 178.231 175.900 0.097 0.000 1.146 801 Y CA 1.428 59.540 58.100 0.020 0.000 1.164 801 Y CB -0.301 38.055 38.460 -0.173 0.000 0.982 801 Y HN -0.090 nan 8.280 nan 0.000 0.515 802 V N -1.148 118.868 119.914 0.170 0.000 2.407 802 V HA -0.242 3.874 4.120 -0.006 0.000 0.248 802 V C 2.194 178.415 176.094 0.211 0.000 1.055 802 V CA 2.000 64.438 62.300 0.231 0.000 1.049 802 V CB -0.844 31.131 31.823 0.252 0.000 0.662 802 V HN 0.285 nan 8.190 nan 0.000 0.455 803 R N 0.111 120.699 120.500 0.148 0.000 2.096 803 R HA -0.074 4.262 4.340 -0.006 0.000 0.235 803 R C 2.463 178.792 176.300 0.048 0.000 1.127 803 R CA 1.570 57.732 56.100 0.103 0.000 0.968 803 R CB -0.369 29.981 30.300 0.083 0.000 0.861 803 R HN 0.555 nan 8.270 nan 0.000 0.440 804 E N 0.267 120.503 120.200 0.060 0.000 2.106 804 E HA -0.119 4.227 4.350 -0.006 0.000 0.192 804 E C 0.500 176.969 176.600 -0.218 0.000 0.984 804 E CA 1.191 57.551 56.400 -0.066 0.000 0.806 804 E CB 0.066 29.707 29.700 -0.098 0.000 0.750 804 E HN 0.556 nan 8.360 nan 0.000 0.458 805 H N -0.437 118.491 119.070 -0.236 0.000 2.505 805 H HA 0.249 4.801 4.556 -0.007 0.000 0.260 805 H C 0.943 176.172 175.328 -0.165 0.000 1.168 805 H CA -0.308 55.606 56.048 -0.223 0.000 0.945 805 H CB 0.089 29.655 29.762 -0.326 0.000 1.800 805 H HN 0.037 nan 8.280 nan 0.000 0.586 806 K N 0.350 120.704 120.400 -0.077 0.000 2.113 806 K HA -0.173 4.143 4.320 -0.006 0.000 0.208 806 K C 0.640 177.054 176.600 -0.309 0.000 1.047 806 K CA 1.657 57.744 56.287 -0.334 0.000 0.928 806 K CB 0.109 32.217 32.500 -0.653 0.000 0.716 806 K HN 0.230 nan 8.250 nan 0.000 0.446 807 D N 1.207 121.488 120.400 -0.199 0.000 2.149 807 D HA -0.121 4.515 4.640 -0.006 0.000 0.198 807 D C 1.007 177.260 176.300 -0.078 0.000 0.990 807 D CA 1.199 55.110 54.000 -0.148 0.000 0.839 807 D CB -0.252 40.478 40.800 -0.116 0.000 0.948 807 D HN 0.279 nan 8.370 nan 0.000 0.460 808 N N -0.237 118.442 118.700 -0.035 0.000 2.230 808 N HA 0.124 4.860 4.740 -0.006 0.000 0.202 808 N C 0.103 175.598 175.510 -0.025 0.000 1.119 808 N CA -0.094 52.953 53.050 -0.006 0.000 0.851 808 N CB 0.720 39.215 38.487 0.012 0.000 0.990 808 N HN 0.192 nan 8.380 nan 0.000 0.497 809 I N 0.836 121.412 120.570 0.010 0.000 2.496 809 I HA 0.314 4.480 4.170 -0.006 0.000 0.285 809 I C 0.974 177.158 176.117 0.111 0.000 1.080 809 I CA -0.281 61.061 61.300 0.071 0.000 1.404 809 I CB 0.557 38.755 38.000 0.331 0.000 1.403 809 I HN 0.022 nan 8.210 nan 0.000 0.539 810 G N 2.723 111.566 108.800 0.071 0.000 2.600 810 G HA2 0.372 4.328 3.960 -0.006 0.000 0.303 810 G HA3 0.372 4.328 3.960 -0.006 0.000 0.303 810 G C 0.632 175.590 174.900 0.098 0.000 1.253 810 G CA -0.112 45.055 45.100 0.111 0.000 0.974 810 G HN 0.636 nan 8.290 nan 0.000 0.483 811 S N -0.578 115.173 115.700 0.085 0.000 2.382 811 S HA -0.210 4.256 4.470 -0.006 0.000 0.228 811 S C 2.041 176.643 174.600 0.004 0.000 1.027 811 S CA 1.829 60.062 58.200 0.054 0.000 0.991 811 S CB -0.299 62.941 63.200 0.067 0.000 0.823 811 S HN 0.523 nan 8.310 nan 0.000 0.469 812 Q N 0.466 120.269 119.800 0.005 0.000 2.124 812 Q HA -0.052 4.284 4.340 -0.006 0.000 0.202 812 Q C 1.634 177.476 176.000 -0.263 0.000 0.977 812 Q CA 1.662 57.408 55.803 -0.094 0.000 0.850 812 Q CB -0.747 27.933 28.738 -0.096 0.000 0.901 812 Q HN 0.746 nan 8.270 nan 0.000 0.429 813 Y N -0.172 119.910 120.300 -0.365 0.000 2.089 813 Y HA -0.193 4.353 4.550 -0.007 0.000 0.282 813 Y C 2.018 177.308 175.900 -1.017 0.000 1.139 813 Y CA 1.631 59.252 58.100 -0.798 0.000 1.123 813 Y CB -0.250 37.670 38.460 -0.901 0.000 0.980 813 Y HN 0.075 nan 8.280 nan 0.000 0.493 814 L N -0.608 120.336 121.223 -0.465 0.000 2.043 814 L HA -0.294 4.042 4.340 -0.006 0.000 0.212 814 L C 2.304 179.129 176.870 -0.075 0.000 1.075 814 L CA 1.317 56.045 54.840 -0.186 0.000 0.752 814 L CB -0.744 41.281 42.059 -0.056 0.000 0.891 814 L HN 0.288 nan 8.230 nan 0.000 0.432 815 L N -0.625 120.562 121.223 -0.059 0.000 2.027 815 L HA -0.201 4.135 4.340 -0.006 0.000 0.206 815 L C 2.459 179.309 176.870 -0.033 0.000 1.074 815 L CA 1.049 55.915 54.840 0.043 0.000 0.745 815 L CB -0.676 41.438 42.059 0.091 0.000 0.898 815 L HN 0.383 nan 8.230 nan 0.000 0.433 816 N N -0.531 118.076 118.700 -0.156 0.000 2.104 816 N HA -0.225 4.511 4.740 -0.006 0.000 0.190 816 N C 1.625 177.114 175.510 -0.035 0.000 1.024 816 N CA 1.419 54.378 53.050 -0.153 0.000 0.853 816 N CB -0.298 38.018 38.487 -0.284 0.000 1.008 816 N HN 0.369 nan 8.380 nan 0.000 0.424 817 W N 1.682 122.912 121.300 -0.117 0.000 2.335 817 W HA -0.120 4.536 4.660 -0.006 0.000 0.311 817 W C 2.657 179.053 176.519 -0.204 0.000 1.213 817 W CA -0.119 57.140 57.345 -0.144 0.000 1.274 817 W CB -1.552 27.849 29.460 -0.099 0.000 1.148 817 W HN 0.091 nan 8.180 nan 0.000 0.498 818 C N -0.334 118.957 119.300 -0.015 0.000 2.393 818 C HA -0.218 4.238 4.460 -0.006 0.000 0.276 818 C C 2.853 177.766 174.990 -0.127 0.000 1.215 818 C CA 1.279 60.136 59.018 -0.269 0.000 1.743 818 C CB -1.432 25.811 27.740 -0.827 0.000 2.044 818 C HN 0.126 nan 8.230 nan 0.000 0.464 819 V N 0.732 120.589 119.914 -0.095 0.000 2.287 819 V HA -0.285 3.831 4.120 -0.006 0.000 0.248 819 V C 2.551 178.556 176.094 -0.148 0.000 1.053 819 V CA 2.077 64.347 62.300 -0.049 0.000 1.027 819 V CB -0.876 30.933 31.823 -0.025 0.000 0.646 819 V HN 0.644 nan 8.190 nan 0.000 0.447 820 Q N -0.408 119.244 119.800 -0.246 0.000 2.050 820 Q HA -0.152 4.184 4.340 -0.006 0.000 0.202 820 Q C 2.305 178.068 176.000 -0.396 0.000 0.980 820 Q CA 1.803 57.242 55.803 -0.607 0.000 0.840 820 Q CB -0.314 28.062 28.738 -0.604 0.000 0.898 820 Q HN 0.572 nan 8.270 nan 0.000 0.424 821 I N 1.050 121.525 120.570 -0.159 0.000 2.264 821 I HA -0.272 3.894 4.170 -0.006 0.000 0.248 821 I C 2.440 178.589 176.117 0.053 0.000 1.111 821 I CA 1.058 62.333 61.300 -0.043 0.000 1.382 821 I CB -0.467 37.522 38.000 -0.019 0.000 1.060 821 I HN 0.145 nan 8.210 nan 0.000 0.418 822 A N 0.622 123.518 122.820 0.126 0.000 1.968 822 A HA -0.165 4.151 4.320 -0.006 0.000 0.217 822 A C 2.326 179.846 177.584 -0.108 0.000 1.169 822 A CA 1.297 53.340 52.037 0.010 0.000 0.638 822 A CB -0.322 18.668 19.000 -0.017 0.000 0.812 822 A HN 0.287 nan 8.150 nan 0.000 0.446 823 K N -0.575 119.764 120.400 -0.103 0.000 2.057 823 K HA -0.066 4.250 4.320 -0.006 0.000 0.206 823 K C 2.141 178.720 176.600 -0.036 0.000 1.050 823 K CA 1.023 57.269 56.287 -0.069 0.000 0.935 823 K CB -0.409 32.031 32.500 -0.100 0.000 0.715 823 K HN 0.452 nan 8.250 nan 0.000 0.439 824 G N 1.339 110.107 108.800 -0.054 0.000 2.511 824 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.216 824 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.216 824 G C 1.421 176.305 174.900 -0.026 0.000 1.218 824 G CA 0.797 45.914 45.100 0.028 0.000 0.788 824 G HN 0.069 nan 8.290 nan 0.000 0.560 825 M N 0.981 120.437 119.600 -0.241 0.000 2.144 825 M HA -0.123 4.353 4.480 -0.006 0.000 0.260 825 M C 2.187 178.181 176.300 -0.510 0.000 1.067 825 M CA 1.097 56.070 55.300 -0.546 0.000 1.095 825 M CB -1.429 30.395 32.600 -1.294 0.000 1.365 825 M HN 0.438 nan 8.290 nan 0.000 0.406 826 N N -0.555 117.931 118.700 -0.357 0.000 2.166 826 N HA -0.221 4.515 4.740 -0.006 0.000 0.186 826 N C 1.879 177.379 175.510 -0.018 0.000 1.019 826 N CA 1.088 54.070 53.050 -0.113 0.000 0.856 826 N CB -0.083 38.408 38.487 0.007 0.000 0.993 826 N HN 0.300 nan 8.380 nan 0.000 0.426 827 Y N 1.974 122.224 120.300 -0.084 0.000 2.165 827 Y HA -0.120 4.426 4.550 -0.007 0.000 0.286 827 Y C 2.165 178.052 175.900 -0.023 0.000 1.155 827 Y CA 1.360 59.441 58.100 -0.033 0.000 1.164 827 Y CB -0.428 38.030 38.460 -0.003 0.000 0.978 827 Y HN 0.057 nan 8.280 nan 0.000 0.513 828 L N -0.182 121.040 121.223 -0.001 0.000 2.083 828 L HA -0.211 4.125 4.340 -0.006 0.000 0.209 828 L C 2.482 179.312 176.870 -0.068 0.000 1.083 828 L CA 1.794 56.620 54.840 -0.023 0.000 0.752 828 L CB -0.658 41.481 42.059 0.135 0.000 0.899 828 L HN 0.268 nan 8.230 nan 0.000 0.433 829 E N 0.279 120.385 120.200 -0.157 0.000 2.110 829 E HA -0.231 4.115 4.350 -0.006 0.000 0.193 829 E C 1.613 178.058 176.600 -0.259 0.000 0.988 829 E CA 1.149 57.294 56.400 -0.424 0.000 0.804 829 E CB 0.141 29.619 29.700 -0.370 0.000 0.745 829 E HN 0.427 nan 8.360 nan 0.000 0.458 830 D N -0.056 120.228 120.400 -0.193 0.000 2.178 830 D HA -0.118 4.519 4.640 -0.006 0.000 0.201 830 D C 1.378 177.577 176.300 -0.168 0.000 0.980 830 D CA 0.818 54.719 54.000 -0.165 0.000 0.842 830 D CB 0.056 40.757 40.800 -0.166 0.000 0.948 830 D HN 0.062 nan 8.370 nan 0.000 0.472 831 R N 0.273 120.643 120.500 -0.216 0.000 2.388 831 R HA 0.217 4.553 4.340 -0.006 0.000 0.247 831 R C 0.245 176.533 176.300 -0.020 0.000 0.931 831 R CA -0.266 55.738 56.100 -0.159 0.000 1.082 831 R CB 0.472 30.613 30.300 -0.264 0.000 1.135 831 R HN 0.096 nan 8.270 nan 0.000 0.525 832 R N 0.453 120.990 120.500 0.061 0.000 3.656 832 R HA -0.135 4.201 4.340 -0.006 0.000 0.297 832 R C -0.685 175.741 176.300 0.209 0.000 1.166 832 R CA 0.583 56.799 56.100 0.193 0.000 0.799 832 R CB -2.014 28.352 30.300 0.108 0.000 1.285 832 R HN 0.195 nan 8.270 nan 0.000 0.477 833 L N 0.424 121.800 121.223 0.255 0.000 2.334 833 L HA 0.585 4.921 4.340 -0.006 0.000 0.276 833 L C 0.422 177.447 176.870 0.258 0.000 1.014 833 L CA -1.095 53.852 54.840 0.177 0.000 0.815 833 L CB 2.271 44.400 42.059 0.117 0.000 1.268 833 L HN -0.256 nan 8.230 nan 0.000 0.428 834 V N 1.680 121.654 119.914 0.101 0.000 2.417 834 V HA 0.181 4.298 4.120 -0.006 0.000 0.291 834 V C 0.749 176.920 176.094 0.129 0.000 1.024 834 V CA -0.548 61.822 62.300 0.117 0.000 0.861 834 V CB 1.316 33.136 31.823 -0.005 0.000 0.985 834 V HN 0.758 nan 8.190 nan 0.000 0.436 835 H N 4.765 123.903 119.070 0.114 0.000 2.333 835 H HA 0.027 4.579 4.556 -0.006 0.000 0.302 835 H C 1.534 176.851 175.328 -0.018 0.000 1.075 835 H CA 1.997 58.072 56.048 0.045 0.000 1.348 835 H CB 0.372 30.154 29.762 0.033 0.000 1.393 835 H HN 0.718 nan 8.280 nan 0.000 0.509 836 R N -0.910 119.744 120.500 0.255 0.000 3.785 836 R HA -0.154 4.182 4.340 -0.006 0.000 0.476 836 R C -0.192 176.221 176.300 0.188 0.000 0.905 836 R CA 1.214 57.400 56.100 0.143 0.000 1.412 836 R CB -1.337 28.863 30.300 -0.168 0.000 2.077 836 R HN 0.343 nan 8.270 nan 0.000 0.504 837 D N 0.268 120.892 120.400 0.372 0.000 2.712 837 D HA 0.107 4.743 4.640 -0.006 0.000 0.300 837 D C -0.576 175.759 176.300 0.059 0.000 1.521 837 D CA -0.329 53.788 54.000 0.196 0.000 0.790 837 D CB 0.259 41.095 40.800 0.060 0.000 1.155 837 D HN -0.015 nan 8.370 nan 0.000 0.456 838 L N 1.714 122.916 121.223 -0.036 0.000 2.490 838 L HA 0.463 4.800 4.340 -0.006 0.000 0.274 838 L C -0.251 176.577 176.870 -0.071 0.000 1.201 838 L CA 0.580 55.297 54.840 -0.206 0.000 0.869 838 L CB 0.545 42.561 42.059 -0.071 0.000 1.123 838 L HN 0.165 nan 8.230 nan 0.000 0.484 839 A N 3.474 126.208 122.820 -0.143 0.000 2.544 839 A HA 0.654 4.970 4.320 -0.006 0.000 0.291 839 A C 0.269 177.800 177.584 -0.088 0.000 1.055 839 A CA -0.146 51.800 52.037 -0.151 0.000 0.651 839 A CB -0.066 18.505 19.000 -0.716 0.000 1.296 839 A HN 1.096 nan 8.150 nan 0.000 0.431 840 A N 0.391 123.224 122.820 0.021 0.000 1.969 840 A HA -0.068 4.248 4.320 -0.006 0.000 0.218 840 A C 1.946 179.483 177.584 -0.079 0.000 1.169 840 A CA 1.908 53.931 52.037 -0.024 0.000 0.635 840 A CB -0.598 18.428 19.000 0.044 0.000 0.810 840 A HN 1.171 nan 8.150 nan 0.000 0.445 841 R N -0.653 119.787 120.500 -0.099 0.000 2.152 841 R HA -0.066 4.270 4.340 -0.006 0.000 0.232 841 R C 0.412 176.634 176.300 -0.130 0.000 1.117 841 R CA 1.672 57.707 56.100 -0.109 0.000 0.981 841 R CB -0.490 29.718 30.300 -0.153 0.000 0.870 841 R HN 0.294 nan 8.270 nan 0.000 0.451 842 N N 0.593 119.196 118.700 -0.162 0.000 2.314 842 N HA 0.118 4.854 4.740 -0.006 0.000 0.200 842 N C -1.071 174.350 175.510 -0.149 0.000 1.135 842 N CA 0.135 53.090 53.050 -0.159 0.000 0.835 842 N CB 1.031 39.413 38.487 -0.175 0.000 0.989 842 N HN -0.010 nan 8.380 nan 0.000 0.478 843 V N 1.716 121.546 119.914 -0.140 0.000 2.448 843 V HA 0.408 4.525 4.120 -0.006 0.000 0.295 843 V C 0.078 176.091 176.094 -0.134 0.000 1.025 843 V CA -0.748 61.466 62.300 -0.144 0.000 0.859 843 V CB 2.042 33.757 31.823 -0.181 0.000 0.988 843 V HN -0.010 nan 8.190 nan 0.000 0.431 844 L N 4.649 125.813 121.223 -0.098 0.000 2.344 844 L HA 0.639 4.975 4.340 -0.006 0.000 0.272 844 L C -0.495 176.321 176.870 -0.090 0.000 1.035 844 L CA -0.951 53.846 54.840 -0.072 0.000 0.807 844 L CB 2.046 44.091 42.059 -0.023 0.000 1.237 844 L HN 0.325 nan 8.230 nan 0.000 0.442 845 V N 2.109 121.972 119.914 -0.086 0.000 2.311 845 V HA 0.266 4.382 4.120 -0.006 0.000 0.275 845 V C 0.967 177.097 176.094 0.060 0.000 1.022 845 V CA -0.210 62.011 62.300 -0.133 0.000 0.830 845 V CB 0.670 32.267 31.823 -0.376 0.000 1.012 845 V HN 0.960 nan 8.190 nan 0.000 0.452 846 K N 3.693 124.153 120.400 0.100 0.000 1.984 846 K HA 0.057 4.373 4.320 -0.006 0.000 0.209 846 K C 1.077 177.823 176.600 0.243 0.000 1.046 846 K CA 1.784 58.150 56.287 0.132 0.000 0.934 846 K CB -0.213 32.313 32.500 0.043 0.000 0.717 846 K HN 0.822 nan 8.250 nan 0.000 0.438 847 T N -4.158 110.496 114.554 0.166 0.000 2.903 847 T HA 0.492 4.838 4.350 -0.006 0.000 0.299 847 T C -2.575 172.072 174.700 -0.089 0.000 1.093 847 T CA -1.158 61.014 62.100 0.121 0.000 1.002 847 T CB 2.201 71.162 68.868 0.154 0.000 1.127 847 T HN -0.026 nan 8.240 nan 0.000 0.488 848 P HA -0.085 nan 4.420 nan 0.000 0.219 848 P C 1.014 178.527 177.300 0.354 0.000 1.146 848 P CA 1.184 64.139 63.100 -0.242 0.000 0.808 848 P CB -0.043 31.511 31.700 -0.244 0.000 0.779 849 Q N -2.427 117.561 119.800 0.312 0.000 2.432 849 Q HA 0.008 4.344 4.340 -0.006 0.000 0.205 849 Q C 0.520 176.702 176.000 0.303 0.000 0.945 849 Q CA 0.640 56.626 55.803 0.305 0.000 0.924 849 Q CB -0.384 28.459 28.738 0.174 0.000 1.016 849 Q HN 0.401 nan 8.270 nan 0.000 0.503 850 H N 0.080 119.254 119.070 0.174 0.000 2.667 850 H HA 0.538 5.090 4.556 -0.006 0.000 0.353 850 H C -1.295 174.078 175.328 0.076 0.000 1.072 850 H CA -1.077 55.059 56.048 0.148 0.000 1.214 850 H CB 1.460 31.270 29.762 0.079 0.000 1.600 850 H HN -0.006 nan 8.280 nan 0.000 0.527 851 V N 1.455 121.374 119.914 0.010 0.000 3.102 851 V HA 0.708 4.825 4.120 -0.006 0.000 0.312 851 V C -1.081 175.063 176.094 0.083 0.000 1.135 851 V CA -1.013 61.284 62.300 -0.005 0.000 1.022 851 V CB 2.291 33.972 31.823 -0.237 0.000 1.056 851 V HN 0.770 nan 8.190 nan 0.000 0.436 852 K N 1.653 122.083 120.400 0.049 0.000 2.527 852 K HA 0.634 4.950 4.320 -0.006 0.000 0.260 852 K C -1.388 175.218 176.600 0.011 0.000 0.937 852 K CA -0.745 55.587 56.287 0.076 0.000 0.826 852 K CB 2.883 35.450 32.500 0.111 0.000 1.359 852 K HN 0.684 nan 8.250 nan 0.000 0.434 853 I N 0.993 121.577 120.570 0.023 0.000 2.575 853 I HA 0.002 4.168 4.170 -0.006 0.000 0.285 853 I C 1.223 177.328 176.117 -0.019 0.000 1.085 853 I CA 0.411 61.690 61.300 -0.035 0.000 1.403 853 I CB 1.254 39.243 38.000 -0.018 0.000 1.409 853 I HN 0.781 nan 8.210 nan 0.000 0.557 854 T N 1.820 116.303 114.554 -0.118 0.000 2.980 854 T HA 0.065 4.412 4.350 -0.006 0.000 0.252 854 T C -0.014 174.491 174.700 -0.326 0.000 0.962 854 T CA 0.037 62.063 62.100 -0.124 0.000 0.932 854 T CB 0.115 68.937 68.868 -0.077 0.000 1.188 854 T HN 0.576 nan 8.240 nan 0.000 0.500 855 D N 0.159 120.299 120.400 -0.434 0.000 2.280 855 D HA 0.438 5.074 4.640 -0.006 0.000 0.236 855 D C -0.468 175.284 176.300 -0.912 0.000 1.082 855 D CA -0.499 53.212 54.000 -0.481 0.000 0.834 855 D CB 0.822 41.473 40.800 -0.249 0.000 1.100 855 D HN 0.163 nan 8.370 nan 0.000 0.486 856 F N 1.000 120.809 119.950 -0.235 0.000 2.706 856 F HA 0.290 4.813 4.527 -0.007 0.000 0.313 856 F C 2.222 177.882 175.800 -0.234 0.000 1.096 856 F CA -0.450 57.380 58.000 -0.282 0.000 1.219 856 F CB 0.509 39.393 39.000 -0.193 0.000 1.051 856 F HN 0.540 nan 8.300 nan 0.000 0.568 857 G N 0.838 109.576 108.800 -0.103 0.000 2.545 857 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.222 857 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.222 857 G C 1.426 176.254 174.900 -0.119 0.000 1.126 857 G CA 1.160 46.192 45.100 -0.113 0.000 0.754 857 G HN 0.400 nan 8.290 nan 0.000 0.583 858 L N 0.215 121.336 121.223 -0.170 0.000 2.766 858 L HA 0.428 4.764 4.340 -0.006 0.000 0.242 858 L C 1.454 178.185 176.870 -0.233 0.000 1.136 858 L CA -0.414 54.312 54.840 -0.191 0.000 0.933 858 L CB 0.279 42.224 42.059 -0.191 0.000 1.241 858 L HN 0.204 nan 8.230 nan 0.000 0.522 859 A N 1.184 123.893 122.820 -0.185 0.000 2.511 859 A HA 0.335 4.651 4.320 -0.006 0.000 0.242 859 A C -0.009 177.468 177.584 -0.179 0.000 1.069 859 A CA 0.428 52.381 52.037 -0.140 0.000 0.763 859 A CB 0.188 19.232 19.000 0.073 0.000 1.001 859 A HN 0.055 nan 8.150 nan 0.000 0.498 860 K N 1.524 121.783 120.400 -0.235 0.000 2.427 860 K HA 0.469 4.785 4.320 -0.006 0.000 0.252 860 K C -1.307 175.209 176.600 -0.141 0.000 0.931 860 K CA -0.824 55.285 56.287 -0.296 0.000 0.793 860 K CB 2.025 34.074 32.500 -0.752 0.000 1.211 860 K HN 0.529 nan 8.250 nan 0.000 0.426 861 L N 3.187 124.372 121.223 -0.064 0.000 2.334 861 L HA 0.479 4.816 4.340 -0.006 0.000 0.277 861 L C -0.908 175.980 176.870 0.029 0.000 1.075 861 L CA -0.480 54.366 54.840 0.009 0.000 0.804 861 L CB 0.596 42.682 42.059 0.045 0.000 1.174 861 L HN 0.532 nan 8.230 nan 0.000 0.438 862 L N 3.993 125.248 121.223 0.054 0.000 2.325 862 L HA 0.587 4.923 4.340 -0.006 0.000 0.278 862 L C 0.799 177.710 176.870 0.070 0.000 1.023 862 L CA -0.805 54.079 54.840 0.073 0.000 0.811 862 L CB 1.572 43.672 42.059 0.069 0.000 1.249 862 L HN 0.795 nan 8.230 nan 0.000 0.431 863 G N 0.703 109.545 108.800 0.071 0.000 2.544 863 G HA2 0.315 4.271 3.960 -0.006 0.000 0.242 863 G HA3 0.315 4.271 3.960 -0.006 0.000 0.242 863 G C 0.910 175.842 174.900 0.053 0.000 1.247 863 G CA 0.210 45.344 45.100 0.055 0.000 0.840 863 G HN 0.880 nan 8.290 nan 0.000 0.578 864 A N 1.139 123.985 122.820 0.043 0.000 1.978 864 A HA 0.147 4.463 4.320 -0.006 0.000 0.220 864 A C 2.246 179.854 177.584 0.040 0.000 1.170 864 A CA 2.325 54.386 52.037 0.041 0.000 0.636 864 A CB -0.527 18.492 19.000 0.032 0.000 0.810 864 A HN 1.004 nan 8.150 nan 0.000 0.448 865 E N 0.467 120.689 120.200 0.037 0.000 2.479 865 E HA 0.145 4.491 4.350 -0.006 0.000 0.193 865 E C 0.250 176.873 176.600 0.039 0.000 1.049 865 E CA 0.255 56.675 56.400 0.033 0.000 0.870 865 E CB -0.400 29.316 29.700 0.026 0.000 0.944 865 E HN 0.829 nan 8.360 nan 0.000 0.492 866 E N 0.097 120.326 120.200 0.050 0.000 2.166 866 E HA 0.391 4.737 4.350 -0.006 0.000 0.275 866 E C -0.196 176.442 176.600 0.063 0.000 0.941 866 E CA -0.523 55.911 56.400 0.057 0.000 0.784 866 E CB 1.618 31.361 29.700 0.072 0.000 1.115 866 E HN 0.248 nan 8.360 nan 0.000 0.399 867 K N 1.490 121.924 120.400 0.057 0.000 2.402 867 K HA 0.121 4.437 4.320 -0.006 0.000 0.204 867 K C -0.241 176.391 176.600 0.052 0.000 1.056 867 K CA 0.092 56.414 56.287 0.059 0.000 1.069 867 K CB 0.622 33.155 32.500 0.056 0.000 0.888 867 K HN 0.475 nan 8.250 nan 0.000 0.546 868 E N 0.175 120.415 120.200 0.067 0.000 2.408 868 E HA 0.360 4.706 4.350 -0.006 0.000 0.275 868 E C -1.644 175.058 176.600 0.170 0.000 0.935 868 E CA -1.135 55.322 56.400 0.095 0.000 0.775 868 E CB 1.241 30.975 29.700 0.057 0.000 1.277 868 E HN 0.047 nan 8.360 nan 0.000 0.455 869 Y N 0.980 121.350 120.300 0.117 0.000 2.425 869 Y HA 0.416 4.962 4.550 -0.006 0.000 0.344 869 Y C -1.352 174.712 175.900 0.274 0.000 0.969 869 Y CA -0.739 57.452 58.100 0.152 0.000 1.052 869 Y CB 1.666 40.193 38.460 0.111 0.000 1.215 869 Y HN 0.751 nan 8.280 nan 0.000 0.451 870 H N 4.355 122.934 119.070 -0.819 0.000 2.538 870 H HA 0.822 5.374 4.556 -0.006 0.000 0.353 870 H C -1.635 173.315 175.328 -0.630 0.000 1.109 870 H CA -0.902 54.887 56.048 -0.431 0.000 1.192 870 H CB 1.618 31.237 29.762 -0.237 0.000 1.555 870 H HN 0.899 nan 8.280 nan 0.000 0.518 871 A N 4.220 126.789 122.820 -0.419 0.000 2.319 871 A HA 0.233 4.549 4.320 -0.006 0.000 0.310 871 A C 0.437 177.813 177.584 -0.346 0.000 1.152 871 A CA -0.695 51.209 52.037 -0.222 0.000 0.783 871 A CB 1.238 20.343 19.000 0.175 0.000 1.184 871 A HN 0.920 nan 8.150 nan 0.000 0.474 872 E N 1.668 121.699 120.200 -0.282 0.000 2.051 872 E HA 0.224 4.570 4.350 -0.006 0.000 0.192 872 E C 1.072 177.623 176.600 -0.082 0.000 0.991 872 E CA 1.910 58.194 56.400 -0.193 0.000 0.799 872 E CB 0.105 29.735 29.700 -0.117 0.000 0.748 872 E HN 0.940 nan 8.360 nan 0.000 0.449 873 G N -2.402 106.375 108.800 -0.038 0.000 2.506 873 G HA2 0.575 4.531 3.960 -0.006 0.000 0.292 873 G HA3 0.575 4.531 3.960 -0.006 0.000 0.292 873 G C -0.512 174.395 174.900 0.011 0.000 1.425 873 G CA -0.351 44.747 45.100 -0.003 0.000 0.788 873 G HN 0.411 nan 8.290 nan 0.000 0.490 874 G N -0.865 107.946 108.800 0.018 0.000 2.367 874 G HA2 0.564 4.521 3.960 -0.006 0.000 0.272 874 G HA3 0.564 4.521 3.960 -0.006 0.000 0.272 874 G C -1.576 173.338 174.900 0.023 0.000 1.271 874 G CA 0.003 45.113 45.100 0.016 0.000 0.893 874 G HN 1.081 nan 8.290 nan 0.000 0.485 875 K N -0.394 120.019 120.400 0.021 0.000 2.345 875 K HA 0.737 5.053 4.320 -0.006 0.000 0.255 875 K C -0.523 176.097 176.600 0.033 0.000 0.934 875 K CA -0.544 55.760 56.287 0.028 0.000 0.801 875 K CB 1.989 34.502 32.500 0.022 0.000 1.137 875 K HN 1.356 nan 8.250 nan 0.000 0.424 876 V N 0.805 120.751 119.914 0.054 0.000 2.962 876 V HA 0.735 4.852 4.120 -0.006 0.000 0.313 876 V C -2.665 173.485 176.094 0.093 0.000 1.099 876 V CA -2.055 60.291 62.300 0.077 0.000 0.971 876 V CB 1.454 33.348 31.823 0.119 0.000 1.028 876 V HN 0.846 nan 8.190 nan 0.000 0.430 877 P HA 0.455 nan 4.420 nan 0.000 0.288 877 P C 0.610 178.095 177.300 0.307 0.000 1.363 877 P CA -0.308 62.901 63.100 0.181 0.000 0.837 877 P CB 1.425 33.152 31.700 0.045 0.000 0.981 878 I N 3.309 124.033 120.570 0.257 0.000 2.193 878 I HA -0.154 4.012 4.170 -0.006 0.000 0.240 878 I C 1.836 178.056 176.117 0.173 0.000 1.084 878 I CA 1.357 62.751 61.300 0.156 0.000 1.365 878 I CB -0.827 37.214 38.000 0.068 0.000 1.064 878 I HN 0.355 nan 8.210 nan 0.000 0.410 879 K N -0.631 119.911 120.400 0.237 0.000 2.585 879 K HA -0.165 4.152 4.320 -0.006 0.000 0.194 879 K C 1.449 177.998 176.600 -0.085 0.000 1.037 879 K CA 0.727 57.061 56.287 0.079 0.000 0.964 879 K CB -0.055 32.446 32.500 0.003 0.000 0.787 879 K HN 0.475 nan 8.250 nan 0.000 0.488 880 W N 0.408 121.788 121.300 0.135 0.000 3.127 880 W HA 0.263 4.920 4.660 -0.006 0.000 0.344 880 W C 0.165 176.759 176.519 0.126 0.000 1.151 880 W CA -0.401 57.052 57.345 0.181 0.000 1.765 880 W CB 0.308 29.861 29.460 0.155 0.000 1.085 880 W HN -0.008 nan 8.180 nan 0.000 0.596 881 M N 0.362 120.035 119.600 0.122 0.000 2.367 881 M HA 0.452 4.928 4.480 -0.006 0.000 0.339 881 M C 0.513 176.357 176.300 -0.761 0.000 1.177 881 M CA -0.393 54.831 55.300 -0.127 0.000 1.068 881 M CB 1.521 34.090 32.600 -0.052 0.000 1.602 881 M HN -0.276 nan 8.290 nan 0.000 0.457 882 A N 1.885 124.187 122.820 -0.863 0.000 2.462 882 A HA 0.161 4.477 4.320 -0.006 0.000 0.243 882 A C 0.913 177.970 177.584 -0.879 0.000 1.076 882 A CA -0.469 50.752 52.037 -1.359 0.000 0.773 882 A CB 0.165 18.906 19.000 -0.432 0.000 1.010 882 A HN 0.979 nan 8.150 nan 0.000 0.493 883 L N 2.002 122.662 121.223 -0.938 0.000 2.064 883 L HA -0.280 4.056 4.340 -0.006 0.000 0.216 883 L C 2.331 179.061 176.870 -0.233 0.000 1.077 883 L CA 2.935 57.528 54.840 -0.412 0.000 0.766 883 L CB -0.726 41.201 42.059 -0.221 0.000 0.890 883 L HN 0.921 nan 8.230 nan 0.000 0.435 884 E N -1.775 118.288 120.200 -0.228 0.000 2.051 884 E HA -0.177 4.169 4.350 -0.006 0.000 0.192 884 E C 2.006 178.506 176.600 -0.167 0.000 0.991 884 E CA 1.421 57.712 56.400 -0.183 0.000 0.799 884 E CB -0.587 28.991 29.700 -0.203 0.000 0.748 884 E HN 0.448 nan 8.360 nan 0.000 0.449 885 S N 1.129 116.649 115.700 -0.300 0.000 2.370 885 S HA -0.123 4.343 4.470 -0.006 0.000 0.226 885 S C 2.080 176.543 174.600 -0.228 0.000 1.033 885 S CA 1.157 59.089 58.200 -0.447 0.000 1.011 885 S CB -0.307 62.493 63.200 -0.667 0.000 0.852 885 S HN 0.217 nan 8.310 nan 0.000 0.457 886 I N 0.712 121.176 120.570 -0.178 0.000 2.202 886 I HA -0.136 4.030 4.170 -0.006 0.000 0.242 886 I C 1.976 178.068 176.117 -0.041 0.000 1.091 886 I CA 0.813 62.055 61.300 -0.096 0.000 1.368 886 I CB -0.321 37.601 38.000 -0.130 0.000 1.058 886 I HN 0.209 nan 8.210 nan 0.000 0.410 887 L N -0.045 121.183 121.223 0.008 0.000 2.056 887 L HA -0.159 4.177 4.340 -0.006 0.000 0.207 887 L C 2.092 178.987 176.870 0.041 0.000 1.078 887 L CA 1.967 56.867 54.840 0.100 0.000 0.749 887 L CB -0.944 41.299 42.059 0.307 0.000 0.901 887 L HN 0.340 nan 8.230 nan 0.000 0.433 888 H N -3.205 115.819 119.070 -0.076 0.000 2.923 888 H HA 0.200 4.752 4.556 -0.007 0.000 0.268 888 H C 0.171 175.514 175.328 0.026 0.000 1.148 888 H CA -0.060 55.966 56.048 -0.037 0.000 1.146 888 H CB 0.612 30.331 29.762 -0.070 0.000 1.607 888 H HN -0.029 nan 8.280 nan 0.000 0.566 889 R N 0.756 121.300 120.500 0.073 0.000 3.627 889 R HA -0.138 4.198 4.340 -0.006 0.000 0.281 889 R C -0.219 176.186 176.300 0.176 0.000 1.140 889 R CA 0.459 56.634 56.100 0.125 0.000 0.761 889 R CB -2.952 27.494 30.300 0.243 0.000 1.181 889 R HN 0.381 nan 8.270 nan 0.000 0.472 890 I N 0.642 121.179 120.570 -0.055 0.000 2.321 890 I HA 0.486 4.652 4.170 -0.006 0.000 0.291 890 I C 0.184 176.192 176.117 -0.181 0.000 0.998 890 I CA -0.653 60.648 61.300 0.000 0.000 1.227 890 I CB 1.162 39.144 38.000 -0.031 0.000 1.368 890 I HN 0.112 nan 8.210 nan 0.000 0.466 891 Y N 4.029 124.428 120.300 0.164 0.000 2.409 891 Y HA 0.645 5.191 4.550 -0.006 0.000 0.343 891 Y C 0.449 176.413 175.900 0.108 0.000 0.973 891 Y CA -0.612 57.580 58.100 0.154 0.000 1.064 891 Y CB 2.317 40.902 38.460 0.207 0.000 1.207 891 Y HN 0.576 nan 8.280 nan 0.000 0.452 892 T N -3.577 111.098 114.554 0.202 0.000 2.792 892 T HA 0.260 4.606 4.350 -0.006 0.000 0.303 892 T C 0.064 174.840 174.700 0.127 0.000 1.310 892 T CA -0.872 61.277 62.100 0.082 0.000 1.007 892 T CB 1.018 69.936 68.868 0.083 0.000 1.335 892 T HN 0.724 nan 8.240 nan 0.000 0.504 893 H N -0.092 119.101 119.070 0.204 0.000 2.456 893 H HA -0.039 4.513 4.556 -0.007 0.000 0.296 893 H C 2.108 177.569 175.328 0.223 0.000 1.079 893 H CA 1.459 57.657 56.048 0.249 0.000 1.322 893 H CB 0.192 30.089 29.762 0.225 0.000 1.388 893 H HN 0.374 nan 8.280 nan 0.000 0.538 894 Q N 0.083 120.036 119.800 0.255 0.000 2.311 894 Q HA -0.071 4.265 4.340 -0.006 0.000 0.203 894 Q C 2.430 178.559 176.000 0.216 0.000 0.954 894 Q CA 1.161 57.060 55.803 0.161 0.000 0.885 894 Q CB 0.064 28.870 28.738 0.114 0.000 0.963 894 Q HN 0.551 nan 8.270 nan 0.000 0.471 895 S N 0.374 116.212 115.700 0.231 0.000 2.428 895 S HA -0.103 4.363 4.470 -0.006 0.000 0.230 895 S C 1.295 176.108 174.600 0.355 0.000 1.014 895 S CA 0.930 59.274 58.200 0.240 0.000 0.957 895 S CB 0.031 63.317 63.200 0.143 0.000 0.784 895 S HN 0.095 nan 8.310 nan 0.000 0.499 896 D N 1.756 122.391 120.400 0.391 0.000 2.117 896 D HA 0.000 4.636 4.640 -0.006 0.000 0.198 896 D C 2.092 178.712 176.300 0.533 0.000 0.982 896 D CA 0.909 55.201 54.000 0.486 0.000 0.828 896 D CB -0.547 40.593 40.800 0.566 0.000 0.967 896 D HN 0.309 nan 8.370 nan 0.000 0.464 897 V N 0.882 120.981 119.914 0.308 0.000 2.324 897 V HA -0.238 3.878 4.120 -0.006 0.000 0.250 897 V C 2.187 178.471 176.094 0.316 0.000 1.060 897 V CA 1.380 63.704 62.300 0.039 0.000 1.042 897 V CB -0.545 31.104 31.823 -0.289 0.000 0.650 897 V HN 0.402 nan 8.190 nan 0.000 0.450 898 W N 1.314 122.743 121.300 0.215 0.000 2.338 898 W HA -0.218 4.438 4.660 -0.007 0.000 0.304 898 W C 2.562 179.338 176.519 0.428 0.000 1.212 898 W CA 2.269 59.816 57.345 0.338 0.000 1.264 898 W CB -0.604 29.032 29.460 0.294 0.000 1.142 898 W HN 0.367 nan 8.180 nan 0.000 0.512 899 S N -0.340 115.812 115.700 0.753 0.000 2.368 899 S HA -0.260 4.206 4.470 -0.006 0.000 0.224 899 S C 1.513 176.438 174.600 0.543 0.000 1.029 899 S CA 1.477 60.069 58.200 0.654 0.000 0.988 899 S CB -1.220 62.295 63.200 0.525 0.000 0.838 899 S HN 0.401 nan 8.310 nan 0.000 0.462 900 Y N 2.614 123.149 120.300 0.392 0.000 2.193 900 Y HA -0.189 4.357 4.550 -0.007 0.000 0.285 900 Y C 2.309 178.347 175.900 0.230 0.000 1.166 900 Y CA 1.395 59.679 58.100 0.306 0.000 1.181 900 Y CB -0.824 37.861 38.460 0.376 0.000 0.976 900 Y HN 0.237 nan 8.280 nan 0.000 0.520 901 G N -0.972 108.038 108.800 0.349 0.000 2.394 901 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.215 901 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.215 901 G C 1.585 176.738 174.900 0.422 0.000 1.165 901 G CA 1.079 46.283 45.100 0.175 0.000 0.784 901 G HN 0.341 nan 8.290 nan 0.000 0.535 902 V N 1.228 121.488 119.914 0.577 0.000 2.594 902 V HA -0.142 3.974 4.120 -0.006 0.000 0.253 902 V C 2.995 179.293 176.094 0.339 0.000 1.069 902 V CA 2.128 64.658 62.300 0.383 0.000 1.082 902 V CB -0.800 31.026 31.823 0.006 0.000 0.680 902 V HN 0.346 nan 8.190 nan 0.000 0.469 903 T N -0.140 114.584 114.554 0.283 0.000 2.896 903 T HA -0.087 4.259 4.350 -0.006 0.000 0.263 903 T C 1.990 176.704 174.700 0.025 0.000 1.050 903 T CA 1.313 63.511 62.100 0.164 0.000 1.140 903 T CB -0.032 68.842 68.868 0.009 0.000 0.877 903 T HN 0.301 nan 8.240 nan 0.000 0.457 904 V N 0.021 119.893 119.914 -0.070 0.000 2.343 904 V HA -0.145 3.971 4.120 -0.006 0.000 0.247 904 V C 2.019 178.166 176.094 0.088 0.000 1.051 904 V CA 1.352 63.605 62.300 -0.079 0.000 1.036 904 V CB -0.610 31.152 31.823 -0.102 0.000 0.654 904 V HN 0.601 nan 8.190 nan 0.000 0.451 905 W N 1.125 122.460 121.300 0.058 0.000 2.338 905 W HA -0.166 4.490 4.660 -0.007 0.000 0.304 905 W C 2.451 178.972 176.519 0.003 0.000 1.212 905 W CA 1.989 59.379 57.345 0.074 0.000 1.264 905 W CB -0.096 29.463 29.460 0.164 0.000 1.142 905 W HN 0.277 nan 8.180 nan 0.000 0.512 906 E N -0.255 120.069 120.200 0.206 0.000 2.118 906 E HA -0.246 4.100 4.350 -0.006 0.000 0.195 906 E C 2.170 178.701 176.600 -0.115 0.000 0.992 906 E CA 1.669 58.111 56.400 0.070 0.000 0.804 906 E CB -0.587 29.238 29.700 0.209 0.000 0.741 906 E HN 0.363 nan 8.360 nan 0.000 0.458 907 L N 0.083 121.243 121.223 -0.104 0.000 2.131 907 L HA -0.104 4.232 4.340 -0.006 0.000 0.206 907 L C 2.454 179.109 176.870 -0.358 0.000 1.087 907 L CA 0.511 55.268 54.840 -0.139 0.000 0.767 907 L CB -0.264 41.770 42.059 -0.042 0.000 0.917 907 L HN 0.206 nan 8.230 nan 0.000 0.441 908 M N -0.533 118.842 119.600 -0.374 0.000 2.319 908 M HA -0.081 4.395 4.480 -0.006 0.000 0.265 908 M C 2.118 177.999 176.300 -0.698 0.000 1.068 908 M CA 1.572 56.569 55.300 -0.505 0.000 1.118 908 M CB -1.355 31.072 32.600 -0.289 0.000 1.395 908 M HN 0.312 nan 8.290 nan 0.000 0.435 909 T N -2.674 111.475 114.554 -0.675 0.000 3.206 909 T HA 0.126 4.472 4.350 -0.006 0.000 0.253 909 T C 0.165 174.749 174.700 -0.194 0.000 1.042 909 T CA -0.437 61.347 62.100 -0.527 0.000 0.931 909 T CB -0.876 67.446 68.868 -0.909 0.000 1.029 909 T HN 0.217 nan 8.240 nan 0.000 0.564 910 F N 1.081 120.948 119.950 -0.138 0.000 3.004 910 F HA -0.084 4.439 4.527 -0.007 0.000 0.264 910 F C 1.415 177.187 175.800 -0.046 0.000 0.979 910 F CA 1.014 58.983 58.000 -0.051 0.000 0.896 910 F CB -2.030 36.947 39.000 -0.038 0.000 0.813 910 F HN 0.619 nan 8.300 nan 0.000 0.804 911 G N -1.064 107.762 108.800 0.043 0.000 2.163 911 G HA2 -0.176 3.780 3.960 -0.006 0.000 0.213 911 G HA3 -0.176 3.780 3.960 -0.006 0.000 0.213 911 G C 0.332 175.272 174.900 0.066 0.000 0.991 911 G CA -0.086 45.059 45.100 0.075 0.000 0.653 911 G HN 0.676 nan 8.290 nan 0.000 0.518 912 S N 0.782 116.470 115.700 -0.019 0.000 2.589 912 S HA 0.458 4.924 4.470 -0.006 0.000 0.265 912 S C 0.558 175.270 174.600 0.187 0.000 1.342 912 S CA -0.012 58.204 58.200 0.027 0.000 1.005 912 S CB 0.791 63.919 63.200 -0.121 0.000 0.909 912 S HN 0.497 nan 8.310 nan 0.000 0.555 913 K N 1.345 121.883 120.400 0.229 0.000 2.156 913 K HA 0.373 4.689 4.320 -0.006 0.000 0.271 913 K C -2.985 173.724 176.600 0.183 0.000 0.995 913 K CA -2.089 54.334 56.287 0.227 0.000 0.890 913 K CB 0.327 32.932 32.500 0.175 0.000 1.073 913 K HN 0.235 nan 8.250 nan 0.000 0.454 914 P HA -0.017 nan 4.420 nan 0.000 0.266 914 P C -1.143 175.919 177.300 -0.397 0.000 1.215 914 P CA 0.037 62.779 63.100 -0.597 0.000 0.763 914 P CB -0.064 31.103 31.700 -0.889 0.000 0.806 915 Y N 0.135 120.267 120.300 -0.280 0.000 3.078 915 Y HA -0.254 4.292 4.550 -0.007 0.000 0.202 915 Y C 0.866 176.725 175.900 -0.067 0.000 1.322 915 Y CA 0.182 58.175 58.100 -0.178 0.000 1.118 915 Y CB -2.710 35.629 38.460 -0.202 0.000 1.343 915 Y HN 0.407 nan 8.280 nan 0.000 0.499 916 D N 0.366 120.812 120.400 0.077 0.000 2.449 916 D HA 0.322 4.958 4.640 -0.006 0.000 0.236 916 D C 1.480 177.831 176.300 0.085 0.000 1.149 916 D CA 2.123 56.179 54.000 0.094 0.000 0.878 916 D CB 0.838 41.698 40.800 0.100 0.000 1.198 916 D HN 0.657 nan 8.370 nan 0.000 0.446 917 G N 2.931 111.776 108.800 0.075 0.000 2.507 917 G HA2 -0.318 3.638 3.960 -0.006 0.000 0.240 917 G HA3 -0.318 3.638 3.960 -0.006 0.000 0.240 917 G C 0.823 175.751 174.900 0.048 0.000 1.119 917 G CA 0.437 45.571 45.100 0.057 0.000 0.664 917 G HN 0.594 nan 8.290 nan 0.000 0.516 918 I N 3.554 124.156 120.570 0.054 0.000 2.556 918 I HA 0.259 4.425 4.170 -0.006 0.000 0.284 918 I C -1.789 174.341 176.117 0.021 0.000 1.114 918 I CA -1.665 59.650 61.300 0.025 0.000 1.418 918 I CB 1.041 39.043 38.000 0.003 0.000 1.394 918 I HN 0.011 nan 8.210 nan 0.000 0.552 919 P HA 0.131 nan 4.420 nan 0.000 0.278 919 P C 0.218 177.508 177.300 -0.017 0.000 1.238 919 P CA -0.319 62.784 63.100 0.005 0.000 0.794 919 P CB 1.135 32.836 31.700 0.002 0.000 0.955 920 A N 2.008 124.831 122.820 0.005 0.000 1.986 920 A HA -0.220 4.096 4.320 -0.006 0.000 0.220 920 A C 2.415 179.976 177.584 -0.039 0.000 1.171 920 A CA 2.296 54.329 52.037 -0.006 0.000 0.640 920 A CB -1.577 17.444 19.000 0.036 0.000 0.811 920 A HN 0.541 nan 8.150 nan 0.000 0.451 921 S N 0.228 115.910 115.700 -0.030 0.000 2.369 921 S HA -0.223 4.244 4.470 -0.006 0.000 0.225 921 S C 1.832 176.396 174.600 -0.060 0.000 1.043 921 S CA 1.923 60.102 58.200 -0.035 0.000 1.074 921 S CB -0.362 62.823 63.200 -0.025 0.000 0.962 921 S HN 0.797 nan 8.310 nan 0.000 0.433 922 E N 0.667 120.821 120.200 -0.078 0.000 2.479 922 E HA 0.055 4.401 4.350 -0.006 0.000 0.193 922 E C 1.816 178.323 176.600 -0.155 0.000 1.049 922 E CA -0.050 56.291 56.400 -0.098 0.000 0.870 922 E CB -0.375 29.275 29.700 -0.084 0.000 0.944 922 E HN 0.454 nan 8.360 nan 0.000 0.492 923 I N 2.842 123.290 120.570 -0.203 0.000 2.229 923 I HA -0.341 3.826 4.170 -0.006 0.000 0.250 923 I C 2.486 178.451 176.117 -0.252 0.000 1.096 923 I CA 1.969 63.072 61.300 -0.328 0.000 1.358 923 I CB -1.571 36.226 38.000 -0.339 0.000 1.047 923 I HN 0.178 nan 8.210 nan 0.000 0.422 924 S N 0.285 115.885 115.700 -0.166 0.000 2.383 924 S HA -0.115 4.351 4.470 -0.006 0.000 0.227 924 S C 2.103 176.645 174.600 -0.096 0.000 1.026 924 S CA 1.144 59.269 58.200 -0.125 0.000 0.981 924 S CB -0.605 62.539 63.200 -0.093 0.000 0.818 924 S HN 0.450 nan 8.310 nan 0.000 0.472 925 S N 3.882 119.526 115.700 -0.093 0.000 2.378 925 S HA -0.133 4.333 4.470 -0.006 0.000 0.221 925 S C 2.087 176.645 174.600 -0.070 0.000 1.037 925 S CA 1.740 59.898 58.200 -0.069 0.000 1.069 925 S CB -1.042 62.118 63.200 -0.066 0.000 1.006 925 S HN 0.806 nan 8.310 nan 0.000 0.423 926 I N -0.259 120.250 120.570 -0.102 0.000 2.423 926 I HA -0.107 4.059 4.170 -0.006 0.000 0.254 926 I C 2.194 178.265 176.117 -0.076 0.000 1.151 926 I CA 1.168 62.411 61.300 -0.095 0.000 1.421 926 I CB -0.465 37.452 38.000 -0.139 0.000 1.079 926 I HN 0.095 nan 8.210 nan 0.000 0.431 927 L N 1.433 122.601 121.223 -0.091 0.000 2.046 927 L HA -0.146 4.191 4.340 -0.006 0.000 0.208 927 L C 2.666 179.554 176.870 0.030 0.000 1.077 927 L CA 1.850 56.680 54.840 -0.016 0.000 0.747 927 L CB -0.737 41.306 42.059 -0.025 0.000 0.896 927 L HN 0.289 nan 8.230 nan 0.000 0.432 928 E N -0.673 119.528 120.200 0.003 0.000 2.072 928 E HA -0.192 4.154 4.350 -0.006 0.000 0.191 928 E C 1.835 178.444 176.600 0.015 0.000 0.985 928 E CA 0.867 57.277 56.400 0.016 0.000 0.801 928 E CB -0.111 29.590 29.700 0.002 0.000 0.750 928 E HN 0.473 nan 8.360 nan 0.000 0.452 929 K N -0.283 120.117 120.400 0.001 0.000 2.442 929 K HA -0.056 4.260 4.320 -0.006 0.000 0.198 929 K C 1.379 177.987 176.600 0.013 0.000 1.044 929 K CA 0.975 57.263 56.287 0.003 0.000 0.948 929 K CB 0.212 32.707 32.500 -0.008 0.000 0.762 929 K HN 0.325 nan 8.250 nan 0.000 0.472 930 G N 1.733 110.547 108.800 0.023 0.000 2.184 930 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.206 930 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.206 930 G C -0.096 174.826 174.900 0.036 0.000 0.995 930 G CA 0.029 45.151 45.100 0.035 0.000 0.651 930 G HN 0.392 nan 8.290 nan 0.000 0.511 931 E N -0.150 120.062 120.200 0.019 0.000 2.392 931 E HA 0.711 5.057 4.350 -0.006 0.000 0.256 931 E C 0.487 177.101 176.600 0.023 0.000 1.145 931 E CA -0.218 56.194 56.400 0.019 0.000 0.929 931 E CB 0.467 30.167 29.700 -0.001 0.000 0.998 931 E HN 0.262 nan 8.360 nan 0.000 0.442 932 R N 1.018 121.533 120.500 0.026 0.000 2.728 932 R HA 0.335 4.671 4.340 -0.006 0.000 0.274 932 R C -1.523 174.704 176.300 -0.122 0.000 1.032 932 R CA -0.616 55.456 56.100 -0.046 0.000 0.866 932 R CB 0.685 31.026 30.300 0.068 0.000 1.263 932 R HN 0.485 nan 8.270 nan 0.000 0.475 933 L N 4.413 125.332 121.223 -0.506 0.000 2.490 933 L HA 0.277 4.613 4.340 -0.006 0.000 0.274 933 L C -1.496 175.332 176.870 -0.070 0.000 1.201 933 L CA -1.114 53.323 54.840 -0.671 0.000 0.869 933 L CB 0.321 41.436 42.059 -1.572 0.000 1.123 933 L HN 0.490 nan 8.230 nan 0.000 0.484 934 P HA -0.027 nan 4.420 nan 0.000 0.274 934 P C -1.117 176.193 177.300 0.017 0.000 1.260 934 P CA -0.594 62.585 63.100 0.132 0.000 0.793 934 P CB 0.532 32.305 31.700 0.122 0.000 1.048 935 Q N 0.670 120.248 119.800 -0.369 0.000 2.293 935 Q HA 0.206 4.542 4.340 -0.006 0.000 0.263 935 Q C -2.043 173.796 176.000 -0.268 0.000 1.002 935 Q CA -1.704 53.562 55.803 -0.894 0.000 0.910 935 Q CB -0.162 28.175 28.738 -0.669 0.000 1.185 935 Q HN 0.236 nan 8.270 nan 0.000 0.401 936 P HA -0.010 nan 4.420 nan 0.000 0.264 936 P C -2.264 174.973 177.300 -0.105 0.000 1.193 936 P CA -0.841 62.160 63.100 -0.165 0.000 0.763 936 P CB 0.571 32.130 31.700 -0.236 0.000 0.810 937 P HA -0.174 nan 4.420 nan 0.000 0.217 937 P C 1.032 178.334 177.300 0.003 0.000 1.148 937 P CA 1.201 64.292 63.100 -0.015 0.000 0.828 937 P CB -0.170 31.536 31.700 0.010 0.000 0.783 938 I N -2.160 118.416 120.570 0.010 0.000 2.830 938 I HA -0.111 4.055 4.170 -0.006 0.000 0.263 938 I C 0.922 177.055 176.117 0.026 0.000 1.230 938 I CA 0.023 61.345 61.300 0.037 0.000 1.480 938 I CB -1.276 36.747 38.000 0.039 0.000 1.095 938 I HN -0.061 nan 8.210 nan 0.000 0.455 939 C N 1.710 121.013 119.300 0.005 0.000 2.330 939 C HA 0.474 4.930 4.460 -0.006 0.000 0.344 939 C C 1.236 176.262 174.990 0.061 0.000 1.273 939 C CA -0.734 58.307 59.018 0.037 0.000 1.879 939 C CB 0.111 27.867 27.740 0.026 0.000 2.376 939 C HN 0.512 nan 8.230 nan 0.000 0.534 940 T N 1.275 115.883 114.554 0.091 0.000 2.868 940 T HA 0.309 4.655 4.350 -0.006 0.000 0.292 940 T C 1.409 176.187 174.700 0.130 0.000 1.028 940 T CA -0.527 61.628 62.100 0.092 0.000 1.059 940 T CB 0.515 69.439 68.868 0.093 0.000 0.991 940 T HN 0.532 nan 8.240 nan 0.000 0.531 941 I N 0.759 121.401 120.570 0.119 0.000 2.248 941 I HA -0.238 3.928 4.170 -0.006 0.000 0.248 941 I C 2.015 178.186 176.117 0.089 0.000 1.107 941 I CA 1.799 63.178 61.300 0.133 0.000 1.373 941 I CB -0.658 37.391 38.000 0.083 0.000 1.055 941 I HN 0.716 nan 8.210 nan 0.000 0.418 942 D N 0.393 120.843 120.400 0.083 0.000 2.149 942 D HA -0.155 4.481 4.640 -0.006 0.000 0.198 942 D C 2.160 178.439 176.300 -0.034 0.000 0.990 942 D CA 1.180 55.207 54.000 0.045 0.000 0.839 942 D CB -0.106 40.795 40.800 0.169 0.000 0.948 942 D HN 0.167 nan 8.370 nan 0.000 0.460 943 V N -0.161 119.769 119.914 0.026 0.000 2.446 943 V HA -0.162 3.955 4.120 -0.006 0.000 0.244 943 V C 1.866 178.008 176.094 0.081 0.000 1.039 943 V CA 0.818 63.106 62.300 -0.020 0.000 1.045 943 V CB -0.569 31.294 31.823 0.066 0.000 0.681 943 V HN 0.197 nan 8.190 nan 0.000 0.459 944 Y N 0.599 120.894 120.300 -0.007 0.000 2.274 944 Y HA -0.210 4.336 4.550 -0.007 0.000 0.290 944 Y C 2.327 178.183 175.900 -0.073 0.000 1.145 944 Y CA 1.741 59.839 58.100 -0.003 0.000 1.203 944 Y CB -0.325 38.160 38.460 0.043 0.000 0.984 944 Y HN 0.271 nan 8.280 nan 0.000 0.533 945 M N -0.185 119.313 119.600 -0.171 0.000 2.279 945 M HA -0.129 4.347 4.480 -0.006 0.000 0.264 945 M C 1.732 177.855 176.300 -0.296 0.000 1.062 945 M CA 1.585 56.717 55.300 -0.280 0.000 1.099 945 M CB -0.512 31.997 32.600 -0.152 0.000 1.394 945 M HN 0.300 nan 8.290 nan 0.000 0.426 946 I N -1.505 118.925 120.570 -0.235 0.000 2.406 946 I HA -0.246 3.920 4.170 -0.006 0.000 0.249 946 I C 2.140 178.062 176.117 -0.325 0.000 1.122 946 I CA 0.989 62.155 61.300 -0.223 0.000 1.431 946 I CB -0.434 37.475 38.000 -0.151 0.000 1.087 946 I HN 0.270 nan 8.210 nan 0.000 0.424 947 M N 0.251 119.628 119.600 -0.372 0.000 2.159 947 M HA -0.162 4.314 4.480 -0.006 0.000 0.263 947 M C 2.265 177.736 176.300 -1.381 0.000 1.063 947 M CA 1.516 56.333 55.300 -0.807 0.000 1.110 947 M CB -0.247 32.038 32.600 -0.526 0.000 1.374 947 M HN 0.060 nan 8.290 nan 0.000 0.411 948 V N 0.008 119.392 119.914 -0.884 0.000 2.358 948 V HA -0.251 3.865 4.120 -0.006 0.000 0.246 948 V C 2.053 177.852 176.094 -0.491 0.000 1.047 948 V CA 1.730 63.652 62.300 -0.630 0.000 1.035 948 V CB -0.679 30.838 31.823 -0.509 0.000 0.658 948 V HN 0.427 nan 8.190 nan 0.000 0.452 949 K N -0.631 119.512 120.400 -0.428 0.000 2.209 949 K HA -0.162 4.155 4.320 -0.006 0.000 0.204 949 K C 2.163 178.552 176.600 -0.351 0.000 1.048 949 K CA 1.577 57.680 56.287 -0.307 0.000 0.940 949 K CB -0.498 31.860 32.500 -0.237 0.000 0.729 949 K HN 0.439 nan 8.250 nan 0.000 0.451 950 C N -0.181 118.793 119.300 -0.544 0.000 2.422 950 C HA -0.085 4.371 4.460 -0.006 0.000 0.279 950 C C 1.392 176.032 174.990 -0.584 0.000 1.305 950 C CA 0.146 58.844 59.018 -0.533 0.000 1.757 950 C CB -0.691 26.654 27.740 -0.659 0.000 1.962 950 C HN 0.588 nan 8.230 nan 0.000 0.499 951 W N -0.523 120.344 121.300 -0.722 0.000 3.391 951 W HA 0.419 5.075 4.660 -0.007 0.000 0.372 951 W C 0.507 176.622 176.519 -0.673 0.000 1.171 951 W CA -1.203 55.352 57.345 -1.316 0.000 1.862 951 W CB -1.312 27.535 29.460 -1.022 0.000 1.048 951 W HN 0.196 nan 8.180 nan 0.000 0.726 952 M N 0.486 119.983 119.600 -0.172 0.000 2.249 952 M HA 0.033 4.509 4.480 -0.006 0.000 0.340 952 M C 1.313 177.705 176.300 0.153 0.000 1.166 952 M CA 0.078 55.370 55.300 -0.014 0.000 1.115 952 M CB 0.465 33.050 32.600 -0.026 0.000 1.606 952 M HN -0.034 nan 8.290 nan 0.000 0.448 953 I N 0.806 121.481 120.570 0.175 0.000 2.286 953 I HA -0.157 4.009 4.170 -0.006 0.000 0.245 953 I C 0.402 176.612 176.117 0.155 0.000 1.104 953 I CA 0.679 62.116 61.300 0.229 0.000 1.397 953 I CB -0.218 37.869 38.000 0.146 0.000 1.072 953 I HN 0.692 nan 8.210 nan 0.000 0.417 954 D N 0.902 121.355 120.400 0.090 0.000 2.371 954 D HA 0.154 4.790 4.640 -0.006 0.000 0.256 954 D C 1.078 177.420 176.300 0.070 0.000 1.193 954 D CA 0.408 54.442 54.000 0.057 0.000 0.881 954 D CB 1.385 42.201 40.800 0.027 0.000 1.143 954 D HN 0.222 nan 8.370 nan 0.000 0.473 955 A N 4.010 126.869 122.820 0.065 0.000 1.940 955 A HA -0.177 4.140 4.320 -0.006 0.000 0.219 955 A C 1.601 179.213 177.584 0.047 0.000 1.176 955 A CA 1.336 53.420 52.037 0.077 0.000 0.631 955 A CB -0.223 18.811 19.000 0.057 0.000 0.814 955 A HN 0.676 nan 8.150 nan 0.000 0.446 956 D N -0.574 119.842 120.400 0.026 0.000 2.340 956 D HA 0.104 4.740 4.640 -0.006 0.000 0.220 956 D C 1.255 177.551 176.300 -0.006 0.000 1.039 956 D CA 0.574 54.580 54.000 0.010 0.000 0.866 956 D CB 0.188 40.993 40.800 0.008 0.000 0.913 956 D HN 0.328 nan 8.370 nan 0.000 0.523 957 S N -0.080 115.617 115.700 -0.004 0.000 2.556 957 S HA 0.127 4.594 4.470 -0.006 0.000 0.216 957 S C 0.816 175.388 174.600 -0.048 0.000 0.970 957 S CA -0.281 57.905 58.200 -0.024 0.000 0.912 957 S CB 0.671 63.861 63.200 -0.018 0.000 0.790 957 S HN 0.207 nan 8.310 nan 0.000 0.504 958 R N 1.977 122.452 120.500 -0.042 0.000 2.531 958 R HA 0.361 4.697 4.340 -0.006 0.000 0.273 958 R C -2.751 173.479 176.300 -0.117 0.000 1.070 958 R CA -1.823 54.227 56.100 -0.083 0.000 1.112 958 R CB -0.411 29.863 30.300 -0.044 0.000 1.049 958 R HN 0.038 nan 8.270 nan 0.000 0.508 959 P HA 0.034 nan 4.420 nan 0.000 0.272 959 P C -0.762 176.392 177.300 -0.244 0.000 1.254 959 P CA -0.104 62.885 63.100 -0.185 0.000 0.795 959 P CB 0.582 32.158 31.700 -0.206 0.000 1.022 960 K N -0.175 120.085 120.400 -0.233 0.000 2.328 960 K HA 0.321 4.637 4.320 -0.006 0.000 0.246 960 K C 0.764 177.203 176.600 -0.268 0.000 0.955 960 K CA -0.589 55.543 56.287 -0.258 0.000 0.817 960 K CB 0.946 33.378 32.500 -0.112 0.000 1.208 960 K HN 0.198 nan 8.250 nan 0.000 0.432 961 F N 1.924 121.805 119.950 -0.115 0.000 2.126 961 F HA -0.192 4.331 4.527 -0.006 0.000 0.299 961 F C 2.399 178.124 175.800 -0.125 0.000 1.096 961 F CA 1.538 59.436 58.000 -0.171 0.000 1.255 961 F CB -0.287 38.628 39.000 -0.142 0.000 0.997 961 F HN 0.568 nan 8.300 nan 0.000 0.479 962 R N 0.655 121.212 120.500 0.095 0.000 2.127 962 R HA -0.169 4.167 4.340 -0.006 0.000 0.238 962 R C 1.664 177.970 176.300 0.010 0.000 1.134 962 R CA 1.891 58.019 56.100 0.045 0.000 0.975 962 R CB -1.062 29.256 30.300 0.029 0.000 0.865 962 R HN 0.338 nan 8.270 nan 0.000 0.447 963 E N 1.509 121.695 120.200 -0.024 0.000 2.028 963 E HA -0.090 4.256 4.350 -0.006 0.000 0.191 963 E C 2.235 178.816 176.600 -0.031 0.000 0.988 963 E CA 1.161 57.536 56.400 -0.043 0.000 0.799 963 E CB -0.218 29.438 29.700 -0.073 0.000 0.755 963 E HN 0.257 nan 8.360 nan 0.000 0.447 964 L N 0.910 122.106 121.223 -0.045 0.000 2.129 964 L HA -0.232 4.104 4.340 -0.006 0.000 0.212 964 L C 2.412 179.365 176.870 0.138 0.000 1.087 964 L CA 0.956 55.812 54.840 0.028 0.000 0.757 964 L CB -0.448 41.515 42.059 -0.160 0.000 0.896 964 L HN 0.175 nan 8.230 nan 0.000 0.434 965 I N 0.173 120.782 120.570 0.065 0.000 2.163 965 I HA -0.300 3.866 4.170 -0.006 0.000 0.240 965 I C 2.468 178.624 176.117 0.065 0.000 1.081 965 I CA 1.630 62.973 61.300 0.070 0.000 1.353 965 I CB -0.313 37.710 38.000 0.038 0.000 1.054 965 I HN 0.245 nan 8.210 nan 0.000 0.407 966 I N -1.357 119.228 120.570 0.025 0.000 2.315 966 I HA -0.177 3.989 4.170 -0.006 0.000 0.248 966 I C 2.275 178.374 176.117 -0.030 0.000 1.117 966 I CA 1.541 62.839 61.300 -0.003 0.000 1.404 966 I CB -0.672 37.318 38.000 -0.017 0.000 1.071 966 I HN 0.215 nan 8.210 nan 0.000 0.419 967 E N 1.396 121.564 120.200 -0.053 0.000 2.047 967 E HA -0.151 4.195 4.350 -0.006 0.000 0.191 967 E C 2.123 178.573 176.600 -0.250 0.000 0.987 967 E CA 1.514 57.812 56.400 -0.171 0.000 0.799 967 E CB -0.351 29.211 29.700 -0.230 0.000 0.752 967 E HN 0.592 nan 8.360 nan 0.000 0.449 968 F N 1.105 120.991 119.950 -0.108 0.000 2.365 968 F HA -0.097 4.426 4.527 -0.006 0.000 0.300 968 F C 2.662 178.401 175.800 -0.102 0.000 1.090 968 F CA 0.645 58.581 58.000 -0.105 0.000 1.408 968 F CB 0.027 39.012 39.000 -0.026 0.000 1.060 968 F HN -0.089 nan 8.300 nan 0.000 0.534 969 S N -0.266 115.483 115.700 0.082 0.000 2.383 969 S HA -0.185 4.282 4.470 -0.006 0.000 0.227 969 S C 2.114 176.700 174.600 -0.024 0.000 1.026 969 S CA 1.010 59.225 58.200 0.026 0.000 0.981 969 S CB -0.193 63.017 63.200 0.017 0.000 0.818 969 S HN 0.364 nan 8.310 nan 0.000 0.472 970 K N 1.219 121.576 120.400 -0.073 0.000 2.062 970 K HA 0.017 4.333 4.320 -0.006 0.000 0.205 970 K C 1.943 178.461 176.600 -0.136 0.000 1.051 970 K CA 1.180 57.411 56.287 -0.094 0.000 0.941 970 K CB -0.231 32.198 32.500 -0.117 0.000 0.719 970 K HN 0.319 nan 8.250 nan 0.000 0.440 971 M N 0.599 120.005 119.600 -0.325 0.000 2.460 971 M HA -0.048 4.428 4.480 -0.006 0.000 0.263 971 M C 2.239 178.501 176.300 -0.063 0.000 1.071 971 M CA 1.101 56.115 55.300 -0.476 0.000 1.096 971 M CB -0.198 31.882 32.600 -0.868 0.000 1.408 971 M HN 0.259 nan 8.290 nan 0.000 0.463 972 A N 1.461 124.261 122.820 -0.032 0.000 1.902 972 A HA -0.176 4.140 4.320 -0.006 0.000 0.217 972 A C 2.197 179.793 177.584 0.019 0.000 1.181 972 A CA 1.589 53.631 52.037 0.007 0.000 0.623 972 A CB -0.500 18.500 19.000 -0.001 0.000 0.818 972 A HN 0.489 nan 8.150 nan 0.000 0.443 973 R N -0.665 119.851 120.500 0.027 0.000 2.096 973 R HA -0.037 4.299 4.340 -0.006 0.000 0.235 973 R C 0.165 176.499 176.300 0.057 0.000 1.127 973 R CA 1.291 57.411 56.100 0.033 0.000 0.968 973 R CB -0.135 30.182 30.300 0.029 0.000 0.861 973 R HN 0.354 nan 8.270 nan 0.000 0.440 974 D N -0.140 120.331 120.400 0.118 0.000 2.502 974 D HA 0.155 4.791 4.640 -0.006 0.000 0.301 974 D C -1.897 174.511 176.300 0.179 0.000 1.202 974 D CA -2.373 51.697 54.000 0.115 0.000 0.878 974 D CB 1.029 41.892 40.800 0.105 0.000 1.062 974 D HN -0.105 nan 8.370 nan 0.000 0.499 975 P HA -0.159 nan 4.420 nan 0.000 0.217 975 P C 1.286 178.664 177.300 0.130 0.000 1.150 975 P CA 0.992 64.184 63.100 0.153 0.000 0.832 975 P CB 0.483 32.225 31.700 0.071 0.000 0.787 976 Q N -0.234 119.599 119.800 0.055 0.000 2.170 976 Q HA -0.149 4.187 4.340 -0.006 0.000 0.203 976 Q C 2.417 178.393 176.000 -0.040 0.000 0.976 976 Q CA 0.959 56.772 55.803 0.016 0.000 0.858 976 Q CB -0.520 28.218 28.738 -0.000 0.000 0.907 976 Q HN 0.285 nan 8.270 nan 0.000 0.433 977 R N 0.021 120.444 120.500 -0.128 0.000 2.152 977 R HA -0.160 4.176 4.340 -0.006 0.000 0.232 977 R C 1.016 177.054 176.300 -0.437 0.000 1.117 977 R CA 1.330 57.220 56.100 -0.350 0.000 0.981 977 R CB 0.134 30.072 30.300 -0.603 0.000 0.870 977 R HN 0.306 nan 8.270 nan 0.000 0.451 978 Y N -1.091 119.203 120.300 -0.010 0.000 2.535 978 Y HA 0.295 4.841 4.550 -0.006 0.000 0.266 978 Y C 0.392 176.295 175.900 0.005 0.000 1.088 978 Y CA -0.131 57.962 58.100 -0.013 0.000 1.285 978 Y CB 0.737 39.177 38.460 -0.033 0.000 1.166 978 Y HN -0.128 nan 8.280 nan 0.000 0.525 979 L N 0.697 122.015 121.223 0.159 0.000 2.362 979 L HA 0.527 4.863 4.340 -0.006 0.000 0.275 979 L C -1.165 175.746 176.870 0.069 0.000 0.998 979 L CA -0.883 54.020 54.840 0.105 0.000 0.820 979 L CB 2.468 44.589 42.059 0.103 0.000 1.270 979 L HN -0.307 nan 8.230 nan 0.000 0.415 980 V N 5.383 125.332 119.914 0.057 0.000 2.328 980 V HA 0.452 4.568 4.120 -0.006 0.000 0.278 980 V C -0.082 176.049 176.094 0.062 0.000 1.021 980 V CA -0.147 62.179 62.300 0.044 0.000 0.838 980 V CB 1.560 33.400 31.823 0.028 0.000 0.999 980 V HN 0.478 nan 8.190 nan 0.000 0.447 981 I N 5.180 125.788 120.570 0.064 0.000 2.465 981 I HA 0.376 4.542 4.170 -0.006 0.000 0.291 981 I C 0.041 176.185 176.117 0.044 0.000 1.014 981 I CA -0.759 60.588 61.300 0.079 0.000 1.093 981 I CB 2.277 40.345 38.000 0.113 0.000 1.267 981 I HN 0.633 nan 8.210 nan 0.000 0.431 982 Q N 4.779 124.596 119.800 0.028 0.000 2.286 982 Q HA 0.448 4.784 4.340 -0.006 0.000 0.265 982 Q C 0.714 176.716 176.000 0.004 0.000 1.080 982 Q CA -0.011 55.797 55.803 0.009 0.000 0.906 982 Q CB 0.404 29.141 28.738 -0.003 0.000 1.227 982 Q HN 0.976 nan 8.270 nan 0.000 0.409 983 G N 2.765 111.568 108.800 0.005 0.000 2.142 983 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.225 983 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.225 983 G C 0.187 175.095 174.900 0.012 0.000 1.015 983 G CA 0.061 45.162 45.100 0.002 0.000 0.716 983 G HN 0.726 nan 8.290 nan 0.000 0.508 984 D N 0.158 120.571 120.400 0.022 0.000 2.178 984 D HA -0.041 4.595 4.640 -0.006 0.000 0.201 984 D C 2.257 178.574 176.300 0.027 0.000 0.980 984 D CA 1.371 55.392 54.000 0.035 0.000 0.842 984 D CB 0.168 40.992 40.800 0.040 0.000 0.948 984 D HN 0.539 nan 8.370 nan 0.000 0.472 985 E N 0.220 120.428 120.200 0.012 0.000 2.110 985 E HA -0.200 4.146 4.350 -0.006 0.000 0.193 985 E C 2.117 178.713 176.600 -0.007 0.000 0.988 985 E CA 0.398 56.800 56.400 0.003 0.000 0.804 985 E CB -0.200 29.498 29.700 -0.003 0.000 0.745 985 E HN 0.364 nan 8.360 nan 0.000 0.458 986 R N 0.563 121.058 120.500 -0.008 0.000 2.112 986 R HA -0.136 4.200 4.340 -0.006 0.000 0.242 986 R C 0.888 177.162 176.300 -0.044 0.000 1.137 986 R CA 1.019 57.104 56.100 -0.024 0.000 0.944 986 R CB -0.160 30.133 30.300 -0.012 0.000 0.857 986 R HN 0.095 nan 8.270 nan 0.000 0.435 987 M N 0.429 120.036 119.600 0.012 0.000 2.228 987 M HA 0.135 4.611 4.480 -0.006 0.000 0.326 987 M C 0.495 176.856 176.300 0.101 0.000 1.122 987 M CA -0.129 55.221 55.300 0.084 0.000 1.161 987 M CB 0.871 33.566 32.600 0.158 0.000 1.437 987 M HN 0.151 nan 8.290 nan 0.000 0.465 1005 E N 0.467 120.675 120.200 0.013 0.000 2.051 1005 E HA -0.020 4.327 4.350 -0.006 0.000 0.192 1005 E C -0.336 176.268 176.600 0.007 0.000 0.991 1005 E CA 1.992 58.398 56.400 0.011 0.000 0.799 1005 E CB -0.150 29.557 29.700 0.011 0.000 0.748 1005 E HN 0.531 nan 8.360 nan 0.000 0.449 1006 D N -2.482 117.921 120.400 0.004 0.000 2.756 1006 D HA 0.294 4.930 4.640 -0.006 0.000 0.226 1006 D C 0.838 177.136 176.300 -0.002 0.000 1.186 1006 D CA -0.493 53.508 54.000 0.002 0.000 0.845 1006 D CB 1.134 41.935 40.800 0.002 0.000 1.610 1006 D HN 0.098 nan 8.370 nan 0.000 0.465 1007 M N -0.231 119.367 119.600 -0.004 0.000 2.159 1007 M HA -0.088 4.388 4.480 -0.006 0.000 0.263 1007 M C -0.015 176.279 176.300 -0.010 0.000 1.063 1007 M CA 1.570 56.863 55.300 -0.011 0.000 1.110 1007 M CB -0.144 32.450 32.600 -0.010 0.000 1.374 1007 M HN 0.265 nan 8.290 nan 0.000 0.411 1008 D N 0.183 120.580 120.400 -0.005 0.000 2.757 1008 D HA 0.213 4.850 4.640 -0.006 0.000 0.249 1008 D C -1.397 174.901 176.300 -0.003 0.000 1.168 1008 D CA -0.428 53.570 54.000 -0.004 0.000 0.870 1008 D CB 1.264 42.063 40.800 -0.002 0.000 1.411 1008 D HN 0.095 nan 8.370 nan 0.000 0.525 1009 D N 3.522 123.919 120.400 -0.005 0.000 2.968 1009 D HA 0.263 4.899 4.640 -0.006 0.000 0.301 1009 D C 0.971 177.266 176.300 -0.009 0.000 1.226 1009 D CA -0.473 53.523 54.000 -0.005 0.000 0.746 1009 D CB 0.547 41.346 40.800 -0.003 0.000 1.278 1009 D HN 0.572 nan 8.370 nan 0.000 0.544 1010 V N -1.013 118.894 119.914 -0.011 0.000 5.117 1010 V HA -0.179 3.937 4.120 -0.006 0.000 0.285 1010 V C 0.384 176.466 176.094 -0.021 0.000 0.490 1010 V CA 1.771 64.061 62.300 -0.016 0.000 0.728 1010 V CB -2.138 29.675 31.823 -0.017 0.000 0.597 1010 V HN 0.629 nan 8.190 nan 0.000 1.265 1011 V N -0.401 119.502 119.914 -0.018 0.000 2.384 1011 V HA 0.714 4.830 4.120 -0.006 0.000 0.257 1011 V C -0.168 175.914 176.094 -0.019 0.000 0.969 1011 V CA 0.296 62.583 62.300 -0.021 0.000 0.910 1011 V CB 0.884 32.701 31.823 -0.011 0.000 1.150 1011 V HN 0.538 nan 8.190 nan 0.000 0.481 1012 D N 3.289 123.675 120.400 -0.024 0.000 2.359 1012 D HA 0.802 5.438 4.640 -0.006 0.000 0.230 1012 D C 0.157 176.441 176.300 -0.027 0.000 1.118 1012 D CA 0.968 54.955 54.000 -0.021 0.000 0.844 1012 D CB 1.770 42.558 40.800 -0.020 0.000 1.059 1012 D HN 0.993 nan 8.370 nan 0.000 0.493 1013 A N 2.124 124.932 122.820 -0.020 0.000 2.540 1013 A HA 0.787 5.103 4.320 -0.006 0.000 0.291 1013 A C -0.371 177.211 177.584 -0.005 0.000 1.083 1013 A CA -0.332 51.691 52.037 -0.023 0.000 0.650 1013 A CB 1.110 20.087 19.000 -0.040 0.000 1.292 1013 A HN 0.429 nan 8.150 nan 0.000 0.435 1014 D N -1.418 118.984 120.400 0.003 0.000 5.050 1014 D HA -0.134 4.502 4.640 -0.006 0.000 0.132 1014 D C 1.073 177.380 176.300 0.012 0.000 0.621 1014 D CA 0.527 54.544 54.000 0.028 0.000 0.926 1014 D CB -1.333 39.478 40.800 0.018 0.000 0.724 1014 D HN 0.820 nan 8.370 nan 0.000 0.598 1015 E N -0.281 119.914 120.200 -0.008 0.000 2.147 1015 E HA -0.277 4.069 4.350 -0.006 0.000 0.199 1015 E C 2.405 178.991 176.600 -0.023 0.000 1.005 1015 E CA 2.363 58.748 56.400 -0.024 0.000 0.810 1015 E CB -0.427 29.237 29.700 -0.060 0.000 0.736 1015 E HN 0.697 nan 8.360 nan 0.000 0.460 1016 Y N 0.812 121.098 120.300 -0.024 0.000 2.242 1016 Y HA -0.083 4.463 4.550 -0.006 0.000 0.291 1016 Y C 2.128 178.014 175.900 -0.024 0.000 1.137 1016 Y CA 1.562 59.647 58.100 -0.024 0.000 1.181 1016 Y CB -0.817 37.628 38.460 -0.025 0.000 0.989 1016 Y HN 0.124 nan 8.280 nan 0.000 0.527 1017 L N 0.236 121.444 121.223 -0.026 0.000 2.079 1017 L HA -0.133 4.204 4.340 -0.006 0.000 0.210 1017 L C 2.160 179.016 176.870 -0.024 0.000 1.081 1017 L CA 1.966 56.782 54.840 -0.039 0.000 0.752 1017 L CB -0.679 41.339 42.059 -0.069 0.000 0.896 1017 L HN 0.376 nan 8.230 nan 0.000 0.433 1018 I N 0.249 120.817 120.570 -0.004 0.000 2.286 1018 I HA -0.002 4.164 4.170 -0.006 0.000 0.248 1018 I C -0.537 175.577 176.117 -0.005 0.000 1.115 1018 I CA 1.497 62.800 61.300 0.005 0.000 1.392 1018 I CB -1.634 36.375 38.000 0.016 0.000 1.065 1018 I HN 0.294 nan 8.210 nan 0.000 0.418 1019 P HA 0.401 nan 4.420 nan 0.000 0.312 1019 P C -1.065 176.227 177.300 -0.014 0.000 1.326 1019 P CA -0.669 62.424 63.100 -0.012 0.000 1.203 1019 P CB 1.359 33.051 31.700 -0.013 0.000 1.832 1020 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 1020 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 1020 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 1020 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 1020 Q HN 0.000 nan 8.270 nan 0.000 0.481