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 2jiu_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 RMHLPSPXXX DATA SEQUENCE XXXXXXXXXX XXXXVVDADE Y 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 0.000 174.905 174.900 0.008 0.000 0.946 696 G CA 0.000 45.102 45.100 0.002 0.000 0.502 697 E N -0.923 119.281 120.200 0.008 0.000 2.608 697 E HA 0.754 5.100 4.350 -0.006 0.000 0.204 697 E C 0.994 177.601 176.600 0.011 0.000 0.884 697 E CA 1.132 57.537 56.400 0.009 0.000 1.533 697 E CB 0.004 29.708 29.700 0.007 0.000 1.559 697 E HN 1.355 nan 8.360 nan 0.000 0.864 698 A N 1.047 123.873 122.820 0.010 0.000 2.406 698 A HA 0.615 4.932 4.320 -0.006 0.000 0.243 698 A C -0.472 177.120 177.584 0.014 0.000 1.082 698 A CA 0.028 52.071 52.037 0.011 0.000 0.786 698 A CB -0.715 18.291 19.000 0.009 0.000 1.029 698 A HN 0.633 nan 8.150 nan 0.000 0.495 699 P HA 0.053 nan 4.420 nan 0.000 0.263 699 P C 0.823 178.133 177.300 0.017 0.000 1.195 699 P CA 0.391 63.501 63.100 0.017 0.000 0.762 699 P CB 0.212 31.921 31.700 0.015 0.000 0.799 700 N N 1.446 120.160 118.700 0.023 0.000 2.109 700 N HA -0.134 4.602 4.740 -0.006 0.000 0.188 700 N C 1.188 176.701 175.510 0.004 0.000 1.034 700 N CA 1.830 54.890 53.050 0.018 0.000 0.846 700 N CB -0.131 38.381 38.487 0.042 0.000 1.010 700 N HN 0.566 nan 8.380 nan 0.000 0.425 701 Q N -1.405 118.402 119.800 0.012 0.000 2.406 701 Q HA -0.189 4.148 4.340 -0.006 0.000 0.236 701 Q C -0.241 175.756 176.000 -0.005 0.000 0.799 701 Q CA 0.784 56.591 55.803 0.007 0.000 1.286 701 Q CB -2.314 26.428 28.738 0.007 0.000 1.615 701 Q HN 0.530 nan 8.270 nan 0.000 0.621 702 A N 0.833 123.640 122.820 -0.022 0.000 2.498 702 A HA 0.361 4.677 4.320 -0.006 0.000 0.239 702 A C 0.414 177.983 177.584 -0.024 0.000 1.068 702 A CA 0.090 52.102 52.037 -0.042 0.000 0.766 702 A CB 0.272 19.213 19.000 -0.097 0.000 1.003 702 A HN 0.302 nan 8.150 nan 0.000 0.497 703 L N 2.825 124.036 121.223 -0.021 0.000 2.272 703 L HA 0.212 4.548 4.340 -0.006 0.000 0.284 703 L C -0.449 176.410 176.870 -0.018 0.000 1.045 703 L CA -0.683 54.153 54.840 -0.006 0.000 0.842 703 L CB 0.992 43.056 42.059 0.009 0.000 1.224 703 L HN 0.653 nan 8.230 nan 0.000 0.430 704 L N 5.633 126.847 121.223 -0.015 0.000 2.363 704 L HA 0.215 4.551 4.340 -0.006 0.000 0.286 704 L C 0.257 177.119 176.870 -0.014 0.000 1.106 704 L CA 0.216 55.042 54.840 -0.023 0.000 0.859 704 L CB 0.120 42.175 42.059 -0.006 0.000 1.223 704 L HN 0.421 nan 8.230 nan 0.000 0.446 705 R N 5.677 126.159 120.500 -0.030 0.000 2.267 705 R HA 0.434 4.770 4.340 -0.006 0.000 0.319 705 R C -0.494 175.780 176.300 -0.043 0.000 1.067 705 R CA -0.252 55.840 56.100 -0.014 0.000 0.936 705 R CB 0.730 31.027 30.300 -0.004 0.000 1.006 705 R HN 0.584 nan 8.270 nan 0.000 0.452 706 I N 5.081 125.651 120.570 -0.001 0.000 2.385 706 I HA 0.317 4.483 4.170 -0.006 0.000 0.294 706 I C -0.264 175.874 176.117 0.035 0.000 0.988 706 I CA -0.633 60.667 61.300 0.000 0.000 1.265 706 I CB 1.024 39.035 38.000 0.019 0.000 1.388 706 I HN 0.373 nan 8.210 nan 0.000 0.480 707 L N 6.250 127.492 121.223 0.033 0.000 2.388 707 L HA 0.553 4.889 4.340 -0.006 0.000 0.264 707 L C -0.556 176.432 176.870 0.197 0.000 0.998 707 L CA -1.099 53.815 54.840 0.124 0.000 0.817 707 L CB 1.660 43.755 42.059 0.060 0.000 1.338 707 L HN 0.479 nan 8.230 nan 0.000 0.414 708 K N 0.619 121.147 120.400 0.214 0.000 2.087 708 K HA 0.234 4.550 4.320 -0.006 0.000 0.255 708 K C 0.251 176.919 176.600 0.114 0.000 0.988 708 K CA -0.525 55.852 56.287 0.150 0.000 0.915 708 K CB 1.757 34.305 32.500 0.081 0.000 1.043 708 K HN 0.822 nan 8.250 nan 0.000 0.457 709 E N 0.218 120.372 120.200 -0.077 0.000 2.516 709 E HA -0.102 4.244 4.350 -0.006 0.000 0.199 709 E C 0.603 176.895 176.600 -0.513 0.000 1.069 709 E CA 1.002 57.107 56.400 -0.491 0.000 0.876 709 E CB -0.350 29.173 29.700 -0.295 0.000 0.843 709 E HN 0.781 nan 8.360 nan 0.000 0.530 710 T N -1.534 112.882 114.554 -0.231 0.000 3.035 710 T HA 0.023 4.369 4.350 -0.006 0.000 0.259 710 T C 1.616 176.271 174.700 -0.075 0.000 1.078 710 T CA 0.329 62.340 62.100 -0.148 0.000 1.132 710 T CB -0.007 68.827 68.868 -0.058 0.000 0.900 710 T HN 0.142 nan 8.240 nan 0.000 0.480 711 E N 0.858 121.092 120.200 0.058 0.000 2.265 711 E HA 0.088 4.434 4.350 -0.006 0.000 0.196 711 E C -0.115 176.763 176.600 0.463 0.000 0.996 711 E CA 0.625 57.211 56.400 0.311 0.000 0.832 711 E CB -0.118 29.936 29.700 0.591 0.000 0.756 711 E HN 0.828 nan 8.360 nan 0.000 0.491 712 F N -0.372 119.694 119.950 0.192 0.000 2.591 712 F HA 0.528 5.055 4.527 -0.001 0.000 0.309 712 F C -0.989 174.848 175.800 0.061 0.000 1.098 712 F CA -1.528 56.572 58.000 0.166 0.000 0.937 712 F CB 1.227 40.326 39.000 0.166 0.000 1.250 712 F HN -0.398 nan 8.300 nan 0.000 0.447 713 K N 1.795 122.253 120.400 0.096 0.000 2.375 713 K HA 0.507 4.823 4.320 -0.006 0.000 0.249 713 K C -1.711 174.912 176.600 0.038 0.000 0.942 713 K CA -0.912 55.360 56.287 -0.025 0.000 0.806 713 K CB 2.444 34.922 32.500 -0.037 0.000 1.227 713 K HN 0.839 nan 8.250 nan 0.000 0.430 714 K N 2.358 122.718 120.400 -0.067 0.000 2.248 714 K HA 0.281 4.598 4.320 -0.006 0.000 0.281 714 K C 0.879 177.442 176.600 -0.061 0.000 1.054 714 K CA -0.539 55.690 56.287 -0.097 0.000 0.903 714 K CB 0.904 33.121 32.500 -0.472 0.000 1.077 714 K HN 0.397 nan 8.250 nan 0.000 0.474 715 I N 2.225 122.808 120.570 0.022 0.000 2.429 715 I HA -0.065 4.101 4.170 -0.006 0.000 0.247 715 I C 0.676 176.822 176.117 0.048 0.000 1.099 715 I CA 1.210 62.528 61.300 0.029 0.000 1.422 715 I CB -0.651 37.376 38.000 0.044 0.000 1.112 715 I HN 0.664 nan 8.210 nan 0.000 0.430 716 K N 1.055 121.514 120.400 0.099 0.000 2.568 716 K HA 0.436 4.752 4.320 -0.006 0.000 0.273 716 K C -0.855 175.870 176.600 0.208 0.000 0.951 716 K CA -0.703 55.659 56.287 0.125 0.000 0.854 716 K CB 2.773 35.318 32.500 0.076 0.000 1.424 716 K HN -0.168 nan 8.250 nan 0.000 0.427 717 V N 1.422 121.460 119.914 0.206 0.000 2.732 717 V HA 0.314 4.430 4.120 -0.006 0.000 0.297 717 V C 0.312 176.435 176.094 0.048 0.000 1.060 717 V CA -0.229 62.158 62.300 0.145 0.000 1.038 717 V CB 0.657 32.520 31.823 0.067 0.000 1.003 717 V HN 0.911 nan 8.190 nan 0.000 0.481 718 L N 3.773 124.993 121.223 -0.005 0.000 2.519 718 L HA 0.553 4.890 4.340 -0.006 0.000 0.194 718 L C 1.347 178.198 176.870 -0.031 0.000 1.072 718 L CA 0.751 55.586 54.840 -0.008 0.000 0.845 718 L CB -0.059 41.999 42.059 -0.001 0.000 1.138 718 L HN 0.848 nan 8.230 nan 0.000 0.487 719 G N -0.605 108.154 108.800 -0.068 0.000 2.452 719 G HA2 0.605 4.561 3.960 -0.006 0.000 0.324 719 G HA3 0.605 4.561 3.960 -0.006 0.000 0.324 719 G C -1.136 173.707 174.900 -0.095 0.000 1.214 719 G CA -0.090 44.974 45.100 -0.061 0.000 0.947 719 G HN -0.059 nan 8.290 nan 0.000 0.478 720 S N -1.384 114.283 115.700 -0.055 0.000 2.667 720 S HA 0.989 5.455 4.470 -0.006 0.000 0.292 720 S C 0.098 174.685 174.600 -0.022 0.000 1.126 720 S CA 0.154 58.318 58.200 -0.061 0.000 0.881 720 S CB 2.085 65.256 63.200 -0.049 0.000 1.132 720 S HN 1.892 nan 8.310 nan 0.000 0.492 721 G N -0.264 108.509 108.800 -0.046 0.000 2.353 721 G HA2 0.462 4.418 3.960 -0.006 0.000 0.308 721 G HA3 0.462 4.418 3.960 -0.006 0.000 0.308 721 G C 0.221 175.023 174.900 -0.163 0.000 1.418 721 G CA -0.028 45.024 45.100 -0.081 0.000 0.966 721 G HN 0.914 nan 8.290 nan 0.000 0.638 722 A N -0.478 122.133 122.820 -0.348 0.000 2.015 722 A HA 0.282 4.599 4.320 -0.006 0.000 0.219 722 A C 1.345 178.747 177.584 -0.304 0.000 1.163 722 A CA 1.488 53.313 52.037 -0.353 0.000 0.646 722 A CB -0.572 18.161 19.000 -0.445 0.000 0.806 722 A HN 1.018 nan 8.150 nan 0.000 0.448 723 F N 1.585 121.513 119.950 -0.038 0.000 2.600 723 F HA 0.406 4.929 4.527 -0.007 0.000 0.369 723 F C 1.673 177.440 175.800 -0.055 0.000 1.164 723 F CA -0.043 57.931 58.000 -0.045 0.000 1.375 723 F CB -1.659 37.309 39.000 -0.053 0.000 1.633 723 F HN 0.387 nan 8.300 nan 0.000 0.624 724 G N 0.796 109.623 108.800 0.044 0.000 2.668 724 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.266 724 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.266 724 G C -0.204 174.664 174.900 -0.053 0.000 1.328 724 G CA -0.236 44.863 45.100 -0.002 0.000 0.911 724 G HN 0.426 nan 8.290 nan 0.000 0.567 725 T N -0.519 113.962 114.554 -0.122 0.000 2.856 725 T HA 0.578 4.925 4.350 -0.006 0.000 0.283 725 T C -0.272 174.185 174.700 -0.405 0.000 1.008 725 T CA 0.233 62.153 62.100 -0.300 0.000 0.997 725 T CB 1.939 70.543 68.868 -0.440 0.000 0.992 725 T HN 1.699 nan 8.240 nan 0.000 0.454 726 V N 4.327 123.997 119.914 -0.406 0.000 2.444 726 V HA 0.676 4.792 4.120 -0.006 0.000 0.294 726 V C -1.843 174.064 176.094 -0.312 0.000 1.022 726 V CA -0.606 61.516 62.300 -0.297 0.000 0.850 726 V CB 0.422 32.170 31.823 -0.124 0.000 0.992 726 V HN 0.817 nan 8.190 nan 0.000 0.426 727 Y N 4.016 124.331 120.300 0.025 0.000 2.496 727 Y HA 0.551 5.098 4.550 -0.003 0.000 0.331 727 Y C 0.424 176.342 175.900 0.029 0.000 1.140 727 Y CA -0.778 57.342 58.100 0.033 0.000 1.166 727 Y CB 1.384 39.876 38.460 0.054 0.000 1.249 727 Y HN 0.520 nan 8.280 nan 0.000 0.479 728 K N 1.178 121.702 120.400 0.207 0.000 2.201 728 K HA 0.641 4.957 4.320 -0.006 0.000 0.278 728 K C -0.309 176.373 176.600 0.136 0.000 1.027 728 K CA -0.125 56.239 56.287 0.130 0.000 0.909 728 K CB 0.577 33.127 32.500 0.083 0.000 1.062 728 K HN 0.998 nan 8.250 nan 0.000 0.465 729 G N 2.623 111.498 108.800 0.125 0.000 2.749 729 G HA2 0.561 4.517 3.960 -0.006 0.000 0.300 729 G HA3 0.561 4.517 3.960 -0.006 0.000 0.300 729 G C -1.976 173.009 174.900 0.142 0.000 1.352 729 G CA -0.718 44.464 45.100 0.136 0.000 0.789 729 G HN 0.461 nan 8.290 nan 0.000 0.509 730 L N -0.581 120.748 121.223 0.177 0.000 2.381 730 L HA 0.714 5.050 4.340 -0.006 0.000 0.268 730 L C -1.564 175.500 176.870 0.323 0.000 0.997 730 L CA -0.485 54.469 54.840 0.190 0.000 0.818 730 L CB 2.497 44.627 42.059 0.118 0.000 1.310 730 L HN 0.650 nan 8.230 nan 0.000 0.416 731 W N 5.603 126.958 121.300 0.090 0.000 2.424 731 W HA 0.655 5.310 4.660 -0.008 0.000 0.318 731 W C -1.530 175.036 176.519 0.077 0.000 1.016 731 W CA -1.294 56.121 57.345 0.116 0.000 1.268 731 W CB 0.918 30.410 29.460 0.055 0.000 1.297 731 W HN 0.234 nan 8.180 nan 0.000 0.428 732 I N 9.466 129.989 120.570 -0.079 0.000 2.310 732 I HA 0.281 4.447 4.170 -0.006 0.000 0.287 732 I C -1.867 173.999 176.117 -0.418 0.000 1.073 732 I CA -1.998 59.134 61.300 -0.280 0.000 1.216 732 I CB 0.503 38.445 38.000 -0.096 0.000 1.415 732 I HN 0.147 nan 8.210 nan 0.000 0.480 733 P HA -0.016 nan 4.420 nan 0.000 0.265 733 P C -0.251 176.938 177.300 -0.184 0.000 1.193 733 P CA -0.215 62.553 63.100 -0.553 0.000 0.765 733 P CB 0.423 31.659 31.700 -0.774 0.000 0.823 734 E N 2.663 122.857 120.200 -0.011 0.000 2.734 734 E HA 0.108 4.454 4.350 -0.006 0.000 0.235 734 E C 1.317 177.904 176.600 -0.023 0.000 1.107 734 E CA 1.290 57.696 56.400 0.009 0.000 0.951 734 E CB -0.704 29.031 29.700 0.059 0.000 0.955 734 E HN 0.751 nan 8.360 nan 0.000 0.515 735 G N 3.661 112.436 108.800 -0.042 0.000 1.920 735 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.210 735 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.210 735 G C -0.456 174.407 174.900 -0.062 0.000 1.302 735 G CA -0.244 44.831 45.100 -0.041 0.000 1.333 735 G HN 0.549 nan 8.290 nan 0.000 0.452 736 E N 2.293 122.448 120.200 -0.076 0.000 2.760 736 E HA 0.006 4.352 4.350 -0.006 0.000 0.268 736 E C -0.384 176.154 176.600 -0.104 0.000 0.935 736 E CA 0.567 56.915 56.400 -0.087 0.000 0.960 736 E CB 0.324 29.963 29.700 -0.100 0.000 0.931 736 E HN 0.593 nan 8.360 nan 0.000 0.483 737 K N 2.409 122.762 120.400 -0.080 0.000 3.001 737 K HA 0.170 4.486 4.320 -0.006 0.000 0.257 737 K C -0.227 176.326 176.600 -0.080 0.000 1.290 737 K CA -0.197 56.047 56.287 -0.072 0.000 1.252 737 K CB -0.065 32.406 32.500 -0.049 0.000 1.656 737 K HN 0.452 nan 8.250 nan 0.000 0.351 738 V N -1.770 118.074 119.914 -0.116 0.000 2.604 738 V HA 0.433 4.549 4.120 -0.006 0.000 0.305 738 V C -0.578 175.435 176.094 -0.136 0.000 1.043 738 V CA -1.205 61.026 62.300 -0.115 0.000 0.888 738 V CB 1.789 33.537 31.823 -0.125 0.000 0.995 738 V HN 0.217 nan 8.190 nan 0.000 0.429 739 K N 4.592 124.943 120.400 -0.081 0.000 2.423 739 K HA 0.511 4.827 4.320 -0.006 0.000 0.234 739 K C -0.654 175.937 176.600 -0.016 0.000 1.051 739 K CA -0.499 55.757 56.287 -0.051 0.000 1.021 739 K CB 1.435 33.925 32.500 -0.016 0.000 1.474 739 K HN 0.799 nan 8.250 nan 0.000 0.474 740 I N 3.484 124.044 120.570 -0.016 0.000 2.452 740 I HA 0.139 4.306 4.170 -0.006 0.000 0.287 740 I C -2.448 173.752 176.117 0.138 0.000 1.079 740 I CA -2.478 58.861 61.300 0.065 0.000 1.387 740 I CB 0.299 38.359 38.000 0.100 0.000 1.404 740 I HN 0.364 nan 8.210 nan 0.000 0.522 741 P HA 0.173 nan 4.420 nan 0.000 0.276 741 P C -0.857 176.504 177.300 0.101 0.000 1.243 741 P CA 0.027 63.184 63.100 0.095 0.000 0.768 741 P CB 0.870 32.603 31.700 0.055 0.000 0.856 742 V N 0.415 120.391 119.914 0.104 0.000 3.126 742 V HA 0.936 5.052 4.120 -0.006 0.000 0.314 742 V C -0.620 175.498 176.094 0.041 0.000 1.138 742 V CA -1.633 60.703 62.300 0.061 0.000 1.034 742 V CB 1.726 33.566 31.823 0.028 0.000 1.075 742 V HN 0.565 nan 8.190 nan 0.000 0.442 743 A N 2.438 125.260 122.820 0.004 0.000 2.292 743 A HA 0.884 5.200 4.320 -0.006 0.000 0.319 743 A C -0.600 176.969 177.584 -0.024 0.000 1.206 743 A CA -0.559 51.482 52.037 0.006 0.000 0.835 743 A CB 0.252 19.246 19.000 -0.011 0.000 1.164 743 A HN 0.857 nan 8.150 nan 0.000 0.505 744 I N 1.678 122.271 120.570 0.038 0.000 2.433 744 I HA 0.387 4.554 4.170 -0.006 0.000 0.292 744 I C 0.021 176.179 176.117 0.067 0.000 1.001 744 I CA -0.397 60.925 61.300 0.036 0.000 1.119 744 I CB 2.172 40.269 38.000 0.161 0.000 1.289 744 I HN 0.679 nan 8.210 nan 0.000 0.438 745 K N 5.895 126.304 120.400 0.016 0.000 2.425 745 K HA 0.296 4.612 4.320 -0.006 0.000 0.259 745 K C -0.579 176.043 176.600 0.038 0.000 0.978 745 K CA -0.436 55.851 56.287 -0.001 0.000 0.883 745 K CB 1.012 33.496 32.500 -0.025 0.000 1.110 745 K HN 0.558 nan 8.250 nan 0.000 0.436 746 E N 7.421 127.658 120.200 0.061 0.000 2.261 746 E HA 0.118 4.465 4.350 -0.006 0.000 0.239 746 E C -0.274 176.357 176.600 0.052 0.000 0.991 746 E CA -0.607 55.859 56.400 0.110 0.000 0.847 746 E CB 0.323 30.178 29.700 0.258 0.000 1.223 746 E HN 0.677 nan 8.360 nan 0.000 0.446 747 L N 0.129 121.375 121.223 0.038 0.000 2.467 747 L HA 0.495 4.831 4.340 -0.006 0.000 0.270 747 L C 0.581 177.472 176.870 0.034 0.000 1.205 747 L CA -0.715 54.145 54.840 0.034 0.000 0.828 747 L CB 0.239 42.322 42.059 0.040 0.000 1.101 747 L HN 0.260 nan 8.230 nan 0.000 0.479 748 R N 1.735 122.249 120.500 0.024 0.000 2.698 748 R HA 0.353 4.689 4.340 -0.006 0.000 0.266 748 R C 0.585 176.897 176.300 0.020 0.000 1.026 748 R CA 0.490 56.599 56.100 0.015 0.000 1.102 748 R CB -1.291 29.005 30.300 -0.006 0.000 0.978 748 R HN 1.031 nan 8.270 nan 0.000 0.436 749 E N 0.645 120.856 120.200 0.019 0.000 2.708 749 E HA 0.411 4.757 4.350 -0.006 0.000 0.260 749 E C 0.790 177.400 176.600 0.016 0.000 0.937 749 E CA 0.341 56.752 56.400 0.019 0.000 0.953 749 E CB -0.156 29.553 29.700 0.015 0.000 0.915 749 E HN 1.819 nan 8.360 nan 0.000 0.487 750 A N 2.795 125.626 122.820 0.018 0.000 2.462 750 A HA 0.452 4.769 4.320 -0.006 0.000 0.243 750 A C 1.198 178.789 177.584 0.012 0.000 1.076 750 A CA 0.492 52.539 52.037 0.016 0.000 0.773 750 A CB 0.333 19.343 19.000 0.017 0.000 1.010 750 A HN 0.895 nan 8.150 nan 0.000 0.493 751 T N 0.412 114.973 114.554 0.011 0.000 3.044 751 T HA 0.298 4.644 4.350 -0.006 0.000 0.260 751 T C 0.211 174.915 174.700 0.008 0.000 1.019 751 T CA 0.588 62.693 62.100 0.008 0.000 0.921 751 T CB -0.309 68.563 68.868 0.006 0.000 1.053 751 T HN 1.019 nan 8.240 nan 0.000 0.533 752 S N 0.620 116.326 115.700 0.010 0.000 2.547 752 S HA 0.443 4.910 4.470 -0.006 0.000 0.270 752 S C -2.709 171.897 174.600 0.009 0.000 1.150 752 S CA -1.264 56.941 58.200 0.009 0.000 0.850 752 S CB 2.187 65.393 63.200 0.009 0.000 1.118 752 S HN -0.182 nan 8.310 nan 0.000 0.461 753 P HA -0.045 nan 4.420 nan 0.000 0.217 753 P C 1.627 178.931 177.300 0.007 0.000 1.150 753 P CA 1.988 65.092 63.100 0.007 0.000 0.832 753 P CB -0.313 31.390 31.700 0.005 0.000 0.787 754 K N 0.956 121.361 120.400 0.008 0.000 2.002 754 K HA 0.017 4.334 4.320 -0.006 0.000 0.209 754 K C 2.154 178.761 176.600 0.012 0.000 1.048 754 K CA 1.769 58.062 56.287 0.009 0.000 0.930 754 K CB -1.811 30.695 32.500 0.009 0.000 0.714 754 K HN 0.262 nan 8.250 nan 0.000 0.438 755 A N 0.403 123.232 122.820 0.014 0.000 2.543 755 A HA 0.219 4.535 4.320 -0.006 0.000 0.258 755 A C 1.268 178.862 177.584 0.016 0.000 1.391 755 A CA 0.661 52.708 52.037 0.017 0.000 1.066 755 A CB -0.901 18.110 19.000 0.019 0.000 0.972 755 A HN 0.701 nan 8.150 nan 0.000 0.560 756 N N -1.278 117.430 118.700 0.013 0.000 2.430 756 N HA 0.026 4.762 4.740 -0.006 0.000 0.235 756 N C 1.406 176.922 175.510 0.011 0.000 1.108 756 N CA 0.018 53.076 53.050 0.013 0.000 0.834 756 N CB 0.224 38.718 38.487 0.011 0.000 1.430 756 N HN 0.330 nan 8.380 nan 0.000 0.463 757 K N 1.301 121.705 120.400 0.007 0.000 2.147 757 K HA -0.152 4.164 4.320 -0.006 0.000 0.205 757 K C 1.757 178.359 176.600 0.003 0.000 1.049 757 K CA 1.203 57.491 56.287 0.002 0.000 0.936 757 K CB 0.037 32.536 32.500 -0.001 0.000 0.722 757 K HN 0.297 nan 8.250 nan 0.000 0.446 758 E N 1.627 121.832 120.200 0.008 0.000 2.274 758 E HA -0.165 4.181 4.350 -0.006 0.000 0.194 758 E C 1.693 178.299 176.600 0.011 0.000 0.996 758 E CA 0.977 57.383 56.400 0.009 0.000 0.840 758 E CB -0.071 29.637 29.700 0.014 0.000 0.772 758 E HN 0.230 nan 8.360 nan 0.000 0.491 759 I N 1.140 121.719 120.570 0.014 0.000 2.202 759 I HA -0.205 3.961 4.170 -0.006 0.000 0.242 759 I C 2.609 178.738 176.117 0.020 0.000 1.091 759 I CA 0.623 61.933 61.300 0.016 0.000 1.368 759 I CB -1.026 36.985 38.000 0.018 0.000 1.058 759 I HN 0.140 nan 8.210 nan 0.000 0.410 760 L N 0.980 122.215 121.223 0.019 0.000 2.127 760 L HA -0.222 4.114 4.340 -0.006 0.000 0.211 760 L C 2.265 179.166 176.870 0.051 0.000 1.089 760 L CA 1.864 56.721 54.840 0.029 0.000 0.757 760 L CB -1.278 40.792 42.059 0.018 0.000 0.899 760 L HN 0.272 nan 8.230 nan 0.000 0.434 761 D N -0.407 120.012 120.400 0.032 0.000 2.097 761 D HA -0.226 4.410 4.640 -0.006 0.000 0.195 761 D C 2.053 178.392 176.300 0.066 0.000 0.989 761 D CA 1.085 55.110 54.000 0.042 0.000 0.827 761 D CB -0.079 40.722 40.800 0.003 0.000 0.966 761 D HN 0.392 nan 8.370 nan 0.000 0.456 762 E N 0.484 120.703 120.200 0.032 0.000 2.118 762 E HA -0.171 4.175 4.350 -0.006 0.000 0.195 762 E C 1.903 178.517 176.600 0.023 0.000 0.992 762 E CA 1.032 57.447 56.400 0.024 0.000 0.804 762 E CB 0.019 29.734 29.700 0.025 0.000 0.741 762 E HN 0.184 nan 8.360 nan 0.000 0.458 763 A N 0.256 123.096 122.820 0.032 0.000 1.930 763 A HA -0.172 4.144 4.320 -0.006 0.000 0.217 763 A C 1.976 179.570 177.584 0.017 0.000 1.175 763 A CA 1.216 53.262 52.037 0.015 0.000 0.627 763 A CB -0.812 18.198 19.000 0.017 0.000 0.815 763 A HN 0.571 nan 8.150 nan 0.000 0.443 764 Y N 1.246 121.512 120.300 -0.058 0.000 2.070 764 Y HA -0.261 4.285 4.550 -0.007 0.000 0.280 764 Y C 2.406 178.254 175.900 -0.087 0.000 1.148 764 Y CA 2.785 60.848 58.100 -0.062 0.000 1.125 764 Y CB -0.258 38.169 38.460 -0.055 0.000 0.975 764 Y HN 0.177 nan 8.280 nan 0.000 0.492 765 V N -1.149 118.669 119.914 -0.160 0.000 2.323 765 V HA -0.276 3.840 4.120 -0.006 0.000 0.244 765 V C 2.332 178.210 176.094 -0.360 0.000 1.041 765 V CA 1.959 64.061 62.300 -0.329 0.000 1.025 765 V CB -1.138 30.547 31.823 -0.230 0.000 0.656 765 V HN 0.557 nan 8.190 nan 0.000 0.451 766 M N 0.904 120.338 119.600 -0.277 0.000 2.346 766 M HA -0.049 4.427 4.480 -0.006 0.000 0.263 766 M C 1.939 178.150 176.300 -0.150 0.000 1.064 766 M CA 1.911 57.093 55.300 -0.197 0.000 1.083 766 M CB -0.275 32.317 32.600 -0.013 0.000 1.399 766 M HN 0.509 nan 8.290 nan 0.000 0.435 767 A N -2.320 120.386 122.820 -0.189 0.000 2.147 767 A HA 0.063 4.380 4.320 -0.006 0.000 0.211 767 A C 2.022 179.480 177.584 -0.210 0.000 1.160 767 A CA 1.051 52.986 52.037 -0.170 0.000 0.781 767 A CB -0.251 18.659 19.000 -0.151 0.000 0.842 767 A HN 0.437 nan 8.150 nan 0.000 0.475 768 S N -0.422 115.089 115.700 -0.314 0.000 2.503 768 S HA 0.145 4.611 4.470 -0.006 0.000 0.215 768 S C 0.830 175.329 174.600 -0.168 0.000 1.003 768 S CA 0.493 58.498 58.200 -0.325 0.000 0.910 768 S CB -0.552 62.279 63.200 -0.616 0.000 0.790 768 S HN 0.613 nan 8.310 nan 0.000 0.514 769 V N 0.994 120.830 119.914 -0.129 0.000 2.881 769 V HA 0.609 4.725 4.120 -0.006 0.000 0.303 769 V C -0.587 175.516 176.094 0.014 0.000 1.070 769 V CA -0.484 61.831 62.300 0.025 0.000 1.074 769 V CB 1.367 33.197 31.823 0.011 0.000 1.012 769 V HN 0.203 nan 8.190 nan 0.000 0.482 770 D N 2.459 122.900 120.400 0.067 0.000 2.381 770 D HA 0.376 5.012 4.640 -0.006 0.000 0.245 770 D C -1.119 174.984 176.300 -0.328 0.000 1.297 770 D CA -0.077 53.877 54.000 -0.077 0.000 0.931 770 D CB 0.652 41.454 40.800 0.004 0.000 1.334 770 D HN 0.890 nan 8.370 nan 0.000 0.535 771 N N 2.536 120.928 118.700 -0.513 0.000 2.308 771 N HA 0.447 5.183 4.740 -0.006 0.000 0.283 771 N C -2.246 173.063 175.510 -0.335 0.000 1.105 771 N CA -1.633 51.038 53.050 -0.631 0.000 0.840 771 N CB 2.413 40.134 38.487 -1.276 0.000 1.633 771 N HN -0.085 nan 8.380 nan 0.000 0.476 772 P HA -0.115 nan 4.420 nan 0.000 0.220 772 P C -0.089 177.020 177.300 -0.317 0.000 1.144 772 P CA 1.376 64.293 63.100 -0.305 0.000 0.800 772 P CB 0.072 31.490 31.700 -0.469 0.000 0.772 773 H N -2.615 116.438 119.070 -0.027 0.000 2.674 773 H HA 0.320 4.872 4.556 -0.006 0.000 0.274 773 H C -0.027 175.250 175.328 -0.084 0.000 1.121 773 H CA -0.033 55.991 56.048 -0.040 0.000 1.132 773 H CB 0.754 30.505 29.762 -0.018 0.000 1.606 773 H HN -0.030 nan 8.280 nan 0.000 0.558 774 V N 1.129 121.022 119.914 -0.035 0.000 2.604 774 V HA 0.143 4.259 4.120 -0.006 0.000 0.305 774 V C 0.379 176.487 176.094 0.023 0.000 1.043 774 V CA -0.792 61.526 62.300 0.030 0.000 0.888 774 V CB 2.457 34.308 31.823 0.046 0.000 0.995 774 V HN 0.271 nan 8.190 nan 0.000 0.429 775 C N 4.555 123.913 119.300 0.097 0.000 2.576 775 C HA 0.391 4.848 4.460 -0.006 0.000 0.401 775 C C 0.753 175.793 174.990 0.085 0.000 1.314 775 C CA -0.187 58.869 59.018 0.063 0.000 1.855 775 C CB -0.440 27.332 27.740 0.054 0.000 2.537 775 C HN 0.881 nan 8.230 nan 0.000 0.578 776 R N 2.965 123.474 120.500 0.015 0.000 2.346 776 R HA 0.499 4.835 4.340 -0.006 0.000 0.311 776 R C -0.478 175.807 176.300 -0.026 0.000 0.983 776 R CA -0.784 55.310 56.100 -0.011 0.000 0.880 776 R CB 0.591 30.869 30.300 -0.036 0.000 1.100 776 R HN 0.700 nan 8.270 nan 0.000 0.453 777 L N 5.100 126.298 121.223 -0.041 0.000 2.584 777 L HA -0.020 4.316 4.340 -0.006 0.000 0.272 777 L C 0.416 177.225 176.870 -0.102 0.000 1.195 777 L CA 0.565 55.361 54.840 -0.072 0.000 0.920 777 L CB 0.650 42.662 42.059 -0.079 0.000 1.173 777 L HN 0.835 nan 8.230 nan 0.000 0.489 778 L N 4.633 125.768 121.223 -0.147 0.000 2.168 778 L HA 0.482 4.818 4.340 -0.006 0.000 0.203 778 L C 0.910 177.600 176.870 -0.299 0.000 1.078 778 L CA 1.345 56.069 54.840 -0.194 0.000 0.780 778 L CB -0.261 41.658 42.059 -0.233 0.000 0.939 778 L HN 0.778 nan 8.230 nan 0.000 0.451 779 G N -1.658 106.931 108.800 -0.351 0.000 2.550 779 G HA2 0.451 4.407 3.960 -0.006 0.000 0.293 779 G HA3 0.451 4.407 3.960 -0.006 0.000 0.293 779 G C -2.021 172.707 174.900 -0.288 0.000 1.402 779 G CA -0.171 44.714 45.100 -0.357 0.000 0.784 779 G HN 0.011 nan 8.290 nan 0.000 0.482 780 I N -1.005 119.432 120.570 -0.220 0.000 2.752 780 I HA 0.616 4.782 4.170 -0.006 0.000 0.295 780 I C -1.412 174.646 176.117 -0.099 0.000 1.219 780 I CA -0.887 60.325 61.300 -0.147 0.000 1.030 780 I CB 2.068 40.022 38.000 -0.078 0.000 1.259 780 I HN 0.754 nan 8.210 nan 0.000 0.423 781 C N 8.086 127.357 119.300 -0.047 0.000 2.316 781 C HA 0.510 4.966 4.460 -0.006 0.000 0.324 781 C C -0.255 174.772 174.990 0.063 0.000 1.226 781 C CA -0.616 58.436 59.018 0.057 0.000 1.450 781 C CB 0.107 27.967 27.740 0.199 0.000 2.123 781 C HN 0.699 nan 8.230 nan 0.000 0.454 782 L N 7.228 128.483 121.223 0.053 0.000 2.449 782 L HA 0.288 4.624 4.340 -0.006 0.000 0.255 782 L C 0.645 177.542 176.870 0.044 0.000 1.167 782 L CA 0.242 55.107 54.840 0.041 0.000 1.090 782 L CB -0.081 41.996 42.059 0.030 0.000 1.385 782 L HN 0.836 nan 8.230 nan 0.000 0.411 783 T N -3.549 111.036 114.554 0.051 0.000 2.949 783 T HA 0.196 4.542 4.350 -0.006 0.000 0.287 783 T C 1.326 176.048 174.700 0.037 0.000 1.034 783 T CA -0.171 61.955 62.100 0.043 0.000 1.018 783 T CB 1.748 70.646 68.868 0.050 0.000 1.135 783 T HN 0.415 nan 8.240 nan 0.000 0.532 784 S N 0.293 116.011 115.700 0.029 0.000 2.393 784 S HA -0.188 4.278 4.470 -0.006 0.000 0.234 784 S C 1.222 175.840 174.600 0.030 0.000 1.064 784 S CA 1.739 59.954 58.200 0.025 0.000 1.088 784 S CB -1.360 61.853 63.200 0.020 0.000 0.939 784 S HN 1.065 nan 8.310 nan 0.000 0.448 785 T N 3.083 117.660 114.554 0.038 0.000 2.747 785 T HA 0.506 4.852 4.350 -0.006 0.000 0.301 785 T C -0.246 174.488 174.700 0.056 0.000 0.952 785 T CA -0.778 61.349 62.100 0.046 0.000 0.983 785 T CB 0.281 69.182 68.868 0.055 0.000 0.930 785 T HN 0.220 nan 8.240 nan 0.000 0.494 786 V N 6.339 126.280 119.914 0.046 0.000 2.740 786 V HA 0.233 4.350 4.120 -0.006 0.000 0.303 786 V C 0.492 176.618 176.094 0.053 0.000 1.054 786 V CA -0.037 62.289 62.300 0.044 0.000 1.106 786 V CB 0.800 32.640 31.823 0.029 0.000 0.957 786 V HN 0.851 nan 8.190 nan 0.000 0.486 787 Q N 4.111 123.942 119.800 0.052 0.000 2.337 787 Q HA 0.640 4.976 4.340 -0.006 0.000 0.270 787 Q C -1.482 174.494 176.000 -0.040 0.000 1.043 787 Q CA -0.690 55.140 55.803 0.046 0.000 0.794 787 Q CB 2.587 31.404 28.738 0.131 0.000 1.281 787 Q HN 0.596 nan 8.270 nan 0.000 0.446 788 L N 3.153 124.340 121.223 -0.060 0.000 2.305 788 L HA 0.539 4.876 4.340 -0.006 0.000 0.284 788 L C -0.753 176.010 176.870 -0.177 0.000 1.013 788 L CA -0.624 54.150 54.840 -0.110 0.000 0.819 788 L CB 0.915 42.938 42.059 -0.060 0.000 1.227 788 L HN 0.455 nan 8.230 nan 0.000 0.417 789 I N 3.913 124.313 120.570 -0.283 0.000 2.377 789 I HA 0.550 4.716 4.170 -0.006 0.000 0.293 789 I C -0.067 175.890 176.117 -0.266 0.000 0.987 789 I CA 0.066 61.143 61.300 -0.372 0.000 1.185 789 I CB 1.585 39.173 38.000 -0.685 0.000 1.341 789 I HN 0.572 nan 8.210 nan 0.000 0.455 790 M N 4.209 123.698 119.600 -0.184 0.000 2.421 790 M HA 0.276 4.752 4.480 -0.006 0.000 0.287 790 M C -0.719 175.543 176.300 -0.063 0.000 1.183 790 M CA -0.712 54.520 55.300 -0.113 0.000 0.916 790 M CB 2.445 35.002 32.600 -0.071 0.000 1.701 790 M HN 0.543 nan 8.290 nan 0.000 0.470 791 Q N 2.560 122.342 119.800 -0.030 0.000 2.398 791 Q HA -0.015 4.321 4.340 -0.006 0.000 0.329 791 Q C -0.961 175.045 176.000 0.009 0.000 1.079 791 Q CA 0.160 55.971 55.803 0.014 0.000 1.041 791 Q CB 0.489 29.242 28.738 0.024 0.000 1.084 791 Q HN 0.543 nan 8.270 nan 0.000 0.386 792 L N 5.470 126.707 121.223 0.025 0.000 2.462 792 L HA 0.107 4.443 4.340 -0.006 0.000 0.272 792 L C -0.542 176.338 176.870 0.017 0.000 1.166 792 L CA 0.594 55.444 54.840 0.018 0.000 0.880 792 L CB 0.713 42.788 42.059 0.026 0.000 1.142 792 L HN 0.662 nan 8.230 nan 0.000 0.473 793 M N 8.306 127.911 119.600 0.009 0.000 2.111 793 M HA 0.273 4.749 4.480 -0.006 0.000 0.351 793 M C -1.555 174.766 176.300 0.035 0.000 1.214 793 M CA -1.938 53.376 55.300 0.023 0.000 1.120 793 M CB 0.643 33.238 32.600 -0.007 0.000 1.443 793 M HN 0.428 nan 8.290 nan 0.000 0.429 794 P HA -0.091 nan 4.420 nan 0.000 0.218 794 P C 1.090 178.332 177.300 -0.097 0.000 1.149 794 P CA 1.392 64.444 63.100 -0.080 0.000 0.817 794 P CB -0.020 31.566 31.700 -0.191 0.000 0.785 795 F N -0.056 119.907 119.950 0.022 0.000 2.802 795 F HA 0.237 4.760 4.527 -0.006 0.000 0.300 795 F C 1.867 177.705 175.800 0.063 0.000 1.168 795 F CA 0.993 59.033 58.000 0.067 0.000 1.433 795 F CB -0.796 38.239 39.000 0.059 0.000 1.115 795 F HN 0.064 nan 8.300 nan 0.000 0.582 796 G N -0.324 108.567 108.800 0.153 0.000 2.693 796 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.226 796 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.226 796 G C -0.041 174.883 174.900 0.040 0.000 1.354 796 G CA -1.025 44.125 45.100 0.083 0.000 0.873 796 G HN 0.641 nan 8.290 nan 0.000 0.562 797 C N -0.380 118.925 119.300 0.009 0.000 2.656 797 C HA 0.669 5.125 4.460 -0.006 0.000 0.391 797 C C 2.250 177.208 174.990 -0.053 0.000 1.300 797 C CA -0.098 58.892 59.018 -0.048 0.000 2.302 797 C CB 0.061 27.770 27.740 -0.050 0.000 2.655 797 C HN 0.946 nan 8.230 nan 0.000 0.656 798 L N 0.992 122.124 121.223 -0.153 0.000 2.046 798 L HA -0.080 4.256 4.340 -0.006 0.000 0.208 798 L C 2.527 179.360 176.870 -0.062 0.000 1.077 798 L CA 1.430 56.135 54.840 -0.225 0.000 0.747 798 L CB -0.512 41.330 42.059 -0.361 0.000 0.896 798 L HN 0.949 nan 8.230 nan 0.000 0.432 799 L N -0.009 121.200 121.223 -0.023 0.000 2.081 799 L HA -0.274 4.062 4.340 -0.006 0.000 0.212 799 L C 1.832 178.750 176.870 0.081 0.000 1.080 799 L CA 1.975 56.842 54.840 0.045 0.000 0.754 799 L CB -0.599 41.492 42.059 0.053 0.000 0.893 799 L HN 0.234 nan 8.230 nan 0.000 0.433 800 D N -1.998 118.450 120.400 0.080 0.000 2.162 800 D HA -0.186 4.450 4.640 -0.006 0.000 0.203 800 D C 1.939 178.333 176.300 0.157 0.000 0.967 800 D CA 1.351 55.412 54.000 0.102 0.000 0.840 800 D CB -0.288 40.566 40.800 0.091 0.000 0.972 800 D HN 0.497 nan 8.370 nan 0.000 0.482 801 Y N 1.505 121.829 120.300 0.040 0.000 2.145 801 Y HA -0.229 4.317 4.550 -0.007 0.000 0.286 801 Y C 2.215 178.212 175.900 0.162 0.000 1.145 801 Y CA 1.568 59.724 58.100 0.093 0.000 1.148 801 Y CB -0.136 38.263 38.460 -0.102 0.000 0.981 801 Y HN -0.066 nan 8.280 nan 0.000 0.507 802 V N -0.946 119.149 119.914 0.302 0.000 2.490 802 V HA -0.220 3.896 4.120 -0.006 0.000 0.250 802 V C 2.158 178.397 176.094 0.241 0.000 1.061 802 V CA 1.976 64.472 62.300 0.326 0.000 1.064 802 V CB -0.751 31.261 31.823 0.315 0.000 0.670 802 V HN 0.316 nan 8.190 nan 0.000 0.461 803 R N 0.199 120.795 120.500 0.159 0.000 2.075 803 R HA -0.061 4.275 4.340 -0.006 0.000 0.232 803 R C 2.481 178.796 176.300 0.025 0.000 1.126 803 R CA 1.737 57.897 56.100 0.099 0.000 0.963 803 R CB -0.303 30.044 30.300 0.080 0.000 0.858 803 R HN 0.637 nan 8.270 nan 0.000 0.435 804 E N 0.552 120.745 120.200 -0.012 0.000 1.998 804 E HA -0.160 4.187 4.350 -0.006 0.000 0.196 804 E C 1.615 178.070 176.600 -0.241 0.000 1.003 804 E CA 1.545 57.841 56.400 -0.173 0.000 0.829 804 E CB -0.799 28.717 29.700 -0.306 0.000 0.777 804 E HN 0.527 nan 8.360 nan 0.000 0.460 805 H N 1.470 120.390 119.070 -0.250 0.000 2.611 805 H HA 0.059 4.611 4.556 -0.007 0.000 0.283 805 H C 1.078 176.331 175.328 -0.125 0.000 1.075 805 H CA 0.664 56.580 56.048 -0.220 0.000 1.184 805 H CB -0.761 28.782 29.762 -0.365 0.000 1.294 805 H HN 0.173 nan 8.280 nan 0.000 0.619 806 K N 0.016 120.407 120.400 -0.016 0.000 2.678 806 K HA -0.133 4.184 4.320 -0.006 0.000 0.194 806 K C -0.146 176.220 176.600 -0.390 0.000 1.031 806 K CA 1.314 57.506 56.287 -0.157 0.000 0.961 806 K CB 0.132 32.551 32.500 -0.135 0.000 0.793 806 K HN 0.176 nan 8.250 nan 0.000 0.492 807 D N -1.183 119.094 120.400 -0.205 0.000 2.516 807 D HA 0.083 4.719 4.640 -0.006 0.000 0.241 807 D C 0.052 176.294 176.300 -0.097 0.000 1.246 807 D CA 0.022 53.908 54.000 -0.190 0.000 0.808 807 D CB 0.421 41.139 40.800 -0.137 0.000 1.147 807 D HN 0.270 nan 8.370 nan 0.000 0.527 808 N N -0.361 118.319 118.700 -0.034 0.000 2.193 808 N HA 0.143 4.879 4.740 -0.006 0.000 0.210 808 N C 0.113 175.641 175.510 0.030 0.000 1.215 808 N CA -0.105 52.958 53.050 0.021 0.000 0.901 808 N CB 1.580 40.113 38.487 0.076 0.000 1.060 808 N HN -0.008 nan 8.380 nan 0.000 0.508 809 I N 1.621 122.223 120.570 0.054 0.000 2.533 809 I HA 0.223 4.390 4.170 -0.006 0.000 0.284 809 I C 1.177 177.367 176.117 0.121 0.000 1.109 809 I CA 0.194 61.556 61.300 0.104 0.000 1.412 809 I CB -0.097 38.108 38.000 0.341 0.000 1.396 809 I HN 0.025 nan 8.210 nan 0.000 0.543 810 G N 3.493 112.350 108.800 0.095 0.000 2.667 810 G HA2 0.363 4.319 3.960 -0.006 0.000 0.310 810 G HA3 0.363 4.319 3.960 -0.006 0.000 0.310 810 G C 0.760 175.710 174.900 0.083 0.000 1.259 810 G CA 0.098 45.262 45.100 0.107 0.000 1.019 810 G HN 0.605 nan 8.290 nan 0.000 0.496 811 S N -1.154 114.583 115.700 0.061 0.000 2.402 811 S HA -0.192 4.274 4.470 -0.006 0.000 0.229 811 S C 2.054 176.640 174.600 -0.024 0.000 1.021 811 S CA 1.892 60.108 58.200 0.028 0.000 0.974 811 S CB -0.252 62.972 63.200 0.040 0.000 0.800 811 S HN 0.504 nan 8.310 nan 0.000 0.484 812 Q N 0.364 120.147 119.800 -0.029 0.000 2.119 812 Q HA -0.031 4.305 4.340 -0.006 0.000 0.201 812 Q C 1.619 177.462 176.000 -0.261 0.000 0.972 812 Q CA 1.725 57.460 55.803 -0.113 0.000 0.847 812 Q CB -0.764 27.897 28.738 -0.127 0.000 0.903 812 Q HN 0.741 nan 8.270 nan 0.000 0.433 813 Y N -0.179 119.887 120.300 -0.390 0.000 2.163 813 Y HA -0.145 4.401 4.550 -0.007 0.000 0.288 813 Y C 1.983 177.153 175.900 -1.216 0.000 1.136 813 Y CA 1.448 59.045 58.100 -0.838 0.000 1.147 813 Y CB -0.116 37.823 38.460 -0.869 0.000 0.987 813 Y HN 0.081 nan 8.280 nan 0.000 0.509 814 L N -0.689 120.179 121.223 -0.591 0.000 2.012 814 L HA -0.280 4.056 4.340 -0.006 0.000 0.210 814 L C 2.242 179.009 176.870 -0.172 0.000 1.073 814 L CA 1.398 56.027 54.840 -0.352 0.000 0.748 814 L CB -0.796 41.189 42.059 -0.124 0.000 0.891 814 L HN 0.276 nan 8.230 nan 0.000 0.431 815 L N -0.533 120.623 121.223 -0.112 0.000 2.093 815 L HA -0.180 4.156 4.340 -0.006 0.000 0.208 815 L C 2.291 179.141 176.870 -0.033 0.000 1.085 815 L CA 0.829 55.679 54.840 0.017 0.000 0.755 815 L CB -0.588 41.525 42.059 0.090 0.000 0.904 815 L HN 0.322 nan 8.230 nan 0.000 0.435 816 N N -0.641 117.964 118.700 -0.157 0.000 2.120 816 N HA -0.199 4.537 4.740 -0.006 0.000 0.188 816 N C 1.543 177.063 175.510 0.017 0.000 1.024 816 N CA 1.179 54.158 53.050 -0.118 0.000 0.852 816 N CB -0.222 38.129 38.487 -0.227 0.000 1.003 816 N HN 0.310 nan 8.380 nan 0.000 0.424 817 W N 1.143 122.410 121.300 -0.054 0.000 2.355 817 W HA -0.071 4.585 4.660 -0.006 0.000 0.309 817 W C 2.421 178.842 176.519 -0.164 0.000 1.206 817 W CA -0.064 57.224 57.345 -0.095 0.000 1.284 817 W CB -1.571 27.842 29.460 -0.077 0.000 1.145 817 W HN 0.090 nan 8.180 nan 0.000 0.502 818 C N 0.029 119.326 119.300 -0.005 0.000 2.367 818 C HA -0.237 4.219 4.460 -0.006 0.000 0.276 818 C C 2.818 177.720 174.990 -0.146 0.000 1.195 818 C CA 1.220 60.063 59.018 -0.291 0.000 1.756 818 C CB -1.519 25.741 27.740 -0.800 0.000 2.046 818 C HN 0.140 nan 8.230 nan 0.000 0.453 819 V N 0.810 120.669 119.914 -0.091 0.000 2.220 819 V HA -0.371 3.746 4.120 -0.006 0.000 0.250 819 V C 2.563 178.611 176.094 -0.077 0.000 1.056 819 V CA 2.488 64.781 62.300 -0.010 0.000 1.016 819 V CB -1.085 30.750 31.823 0.020 0.000 0.639 819 V HN 0.637 nan 8.190 nan 0.000 0.446 820 Q N -0.689 119.018 119.800 -0.155 0.000 2.045 820 Q HA -0.229 4.107 4.340 -0.006 0.000 0.206 820 Q C 2.247 178.047 176.000 -0.332 0.000 0.991 820 Q CA 2.210 57.725 55.803 -0.480 0.000 0.851 820 Q CB -0.378 28.136 28.738 -0.375 0.000 0.911 820 Q HN 0.609 nan 8.270 nan 0.000 0.418 821 I N 0.535 121.041 120.570 -0.106 0.000 2.335 821 I HA -0.296 3.871 4.170 -0.006 0.000 0.251 821 I C 2.318 178.477 176.117 0.070 0.000 1.129 821 I CA 1.008 62.303 61.300 -0.008 0.000 1.402 821 I CB -0.351 37.665 38.000 0.027 0.000 1.069 821 I HN 0.196 nan 8.210 nan 0.000 0.424 822 A N 0.324 123.221 122.820 0.129 0.000 1.970 822 A HA -0.115 4.201 4.320 -0.006 0.000 0.216 822 A C 2.310 179.854 177.584 -0.068 0.000 1.170 822 A CA 0.917 52.963 52.037 0.014 0.000 0.645 822 A CB -0.249 18.745 19.000 -0.008 0.000 0.816 822 A HN 0.238 nan 8.150 nan 0.000 0.447 823 K N -0.450 119.910 120.400 -0.067 0.000 2.063 823 K HA -0.132 4.184 4.320 -0.006 0.000 0.208 823 K C 2.113 178.727 176.600 0.023 0.000 1.048 823 K CA 1.238 57.513 56.287 -0.019 0.000 0.928 823 K CB -0.430 32.039 32.500 -0.052 0.000 0.713 823 K HN 0.471 nan 8.250 nan 0.000 0.442 824 G N 1.255 110.041 108.800 -0.023 0.000 2.421 824 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.216 824 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.216 824 G C 1.496 176.374 174.900 -0.036 0.000 1.171 824 G CA 0.492 45.610 45.100 0.029 0.000 0.775 824 G HN 0.079 nan 8.290 nan 0.000 0.543 825 M N 0.588 120.032 119.600 -0.260 0.000 2.200 825 M HA -0.022 4.454 4.480 -0.006 0.000 0.265 825 M C 2.241 178.241 176.300 -0.501 0.000 1.066 825 M CA 0.725 55.686 55.300 -0.564 0.000 1.127 825 M CB -1.075 30.738 32.600 -1.312 0.000 1.379 825 M HN 0.382 nan 8.290 nan 0.000 0.420 826 N N -0.166 118.341 118.700 -0.322 0.000 2.166 826 N HA -0.228 4.508 4.740 -0.006 0.000 0.186 826 N C 1.862 177.384 175.510 0.021 0.000 1.019 826 N CA 1.132 54.153 53.050 -0.050 0.000 0.856 826 N CB -0.034 38.493 38.487 0.066 0.000 0.993 826 N HN 0.247 nan 8.380 nan 0.000 0.426 827 Y N 1.957 122.219 120.300 -0.063 0.000 2.070 827 Y HA -0.169 4.377 4.550 -0.006 0.000 0.280 827 Y C 2.215 178.089 175.900 -0.042 0.000 1.148 827 Y CA 1.590 59.673 58.100 -0.027 0.000 1.125 827 Y CB -0.597 37.858 38.460 -0.009 0.000 0.975 827 Y HN 0.041 nan 8.280 nan 0.000 0.492 828 L N 0.455 121.712 121.223 0.056 0.000 2.351 828 L HA -0.239 4.098 4.340 -0.006 0.000 0.220 828 L C 2.340 179.120 176.870 -0.149 0.000 1.127 828 L CA 1.906 56.711 54.840 -0.058 0.000 0.786 828 L CB -0.605 41.463 42.059 0.015 0.000 0.914 828 L HN 0.477 nan 8.230 nan 0.000 0.443 829 E N 0.207 120.343 120.200 -0.108 0.000 2.102 829 E HA -0.161 4.185 4.350 -0.006 0.000 0.190 829 E C 1.137 177.791 176.600 0.089 0.000 0.971 829 E CA 0.621 57.043 56.400 0.038 0.000 0.821 829 E CB 0.217 30.055 29.700 0.230 0.000 0.777 829 E HN 0.300 nan 8.360 nan 0.000 0.460 830 D N 0.413 120.791 120.400 -0.037 0.000 2.390 830 D HA -0.046 4.590 4.640 -0.006 0.000 0.235 830 D C 0.753 176.966 176.300 -0.145 0.000 1.040 830 D CA 0.514 54.465 54.000 -0.081 0.000 0.923 830 D CB 0.072 40.798 40.800 -0.124 0.000 0.886 830 D HN 0.138 nan 8.370 nan 0.000 0.532 831 R N -0.017 120.398 120.500 -0.142 0.000 2.572 831 R HA 0.158 4.494 4.340 -0.006 0.000 0.370 831 R C 0.169 176.450 176.300 -0.032 0.000 1.005 831 R CA -0.325 55.691 56.100 -0.139 0.000 1.146 831 R CB 0.873 31.021 30.300 -0.253 0.000 1.390 831 R HN -0.098 nan 8.270 nan 0.000 0.553 832 R N -0.299 120.244 120.500 0.071 0.000 4.000 832 R HA -0.194 4.142 4.340 -0.006 0.000 0.362 832 R C -0.236 176.142 176.300 0.131 0.000 1.183 832 R CA 0.794 56.992 56.100 0.163 0.000 1.011 832 R CB -2.436 27.913 30.300 0.082 0.000 1.501 832 R HN 0.238 nan 8.270 nan 0.000 0.553 833 L N 1.260 122.478 121.223 -0.008 0.000 2.349 833 L HA 0.315 4.651 4.340 -0.006 0.000 0.275 833 L C 0.579 177.343 176.870 -0.176 0.000 1.115 833 L CA -0.443 54.346 54.840 -0.086 0.000 0.820 833 L CB 1.555 43.547 42.059 -0.113 0.000 1.135 833 L HN -0.215 nan 8.230 nan 0.000 0.445 834 V N 3.580 123.436 119.914 -0.097 0.000 2.325 834 V HA 0.110 4.226 4.120 -0.006 0.000 0.280 834 V C 0.956 177.070 176.094 0.033 0.000 1.016 834 V CA -0.480 61.794 62.300 -0.045 0.000 0.818 834 V CB 0.826 32.681 31.823 0.053 0.000 1.019 834 V HN 0.790 nan 8.190 nan 0.000 0.434 835 H N 4.837 123.922 119.070 0.025 0.000 2.252 835 H HA -0.167 4.385 4.556 -0.006 0.000 0.292 835 H C 1.644 177.007 175.328 0.058 0.000 1.082 835 H CA 2.656 58.758 56.048 0.090 0.000 1.229 835 H CB 0.360 30.179 29.762 0.094 0.000 1.353 835 H HN 0.689 nan 8.280 nan 0.000 0.488 836 R N -1.104 119.530 120.500 0.225 0.000 3.426 836 R HA -0.159 4.177 4.340 -0.006 0.000 0.478 836 R C -0.518 175.896 176.300 0.189 0.000 0.673 836 R CA 1.129 57.344 56.100 0.191 0.000 1.455 836 R CB -1.255 28.996 30.300 -0.081 0.000 2.122 836 R HN 0.361 nan 8.270 nan 0.000 0.418 837 D N 0.428 120.984 120.400 0.261 0.000 2.968 837 D HA 0.171 4.807 4.640 -0.006 0.000 0.301 837 D C -1.458 175.003 176.300 0.270 0.000 1.226 837 D CA -0.404 53.706 54.000 0.183 0.000 0.746 837 D CB 0.468 41.227 40.800 -0.067 0.000 1.278 837 D HN 0.013 nan 8.370 nan 0.000 0.544 838 L N 1.813 123.191 121.223 0.259 0.000 2.281 838 L HA 0.808 5.144 4.340 -0.006 0.000 0.285 838 L C -0.630 176.301 176.870 0.102 0.000 1.074 838 L CA -0.051 54.840 54.840 0.086 0.000 0.817 838 L CB 0.641 42.781 42.059 0.135 0.000 1.168 838 L HN 0.298 nan 8.230 nan 0.000 0.434 839 A N 3.783 126.578 122.820 -0.042 0.000 2.601 839 A HA 0.715 5.032 4.320 -0.006 0.000 0.291 839 A C 0.443 178.005 177.584 -0.037 0.000 1.075 839 A CA -0.097 51.910 52.037 -0.050 0.000 0.671 839 A CB 0.523 19.143 19.000 -0.634 0.000 1.277 839 A HN 0.941 nan 8.150 nan 0.000 0.417 840 A N 0.400 123.259 122.820 0.065 0.000 2.019 840 A HA -0.107 4.209 4.320 -0.006 0.000 0.219 840 A C 1.962 179.509 177.584 -0.062 0.000 1.164 840 A CA 1.915 53.955 52.037 0.005 0.000 0.644 840 A CB -0.586 18.459 19.000 0.075 0.000 0.805 840 A HN 1.063 nan 8.150 nan 0.000 0.449 841 R N -0.547 119.896 120.500 -0.094 0.000 2.152 841 R HA -0.066 4.270 4.340 -0.006 0.000 0.232 841 R C 0.326 176.540 176.300 -0.145 0.000 1.117 841 R CA 1.692 57.719 56.100 -0.122 0.000 0.981 841 R CB -0.405 29.790 30.300 -0.175 0.000 0.870 841 R HN 0.344 nan 8.270 nan 0.000 0.451 842 N N 0.670 119.270 118.700 -0.166 0.000 2.251 842 N HA 0.121 4.857 4.740 -0.006 0.000 0.217 842 N C -1.055 174.347 175.510 -0.180 0.000 1.124 842 N CA 0.085 53.032 53.050 -0.172 0.000 0.843 842 N CB 1.395 39.788 38.487 -0.157 0.000 1.024 842 N HN -0.016 nan 8.380 nan 0.000 0.501 843 V N 2.053 121.866 119.914 -0.167 0.000 2.378 843 V HA 0.413 4.529 4.120 -0.006 0.000 0.288 843 V C 0.088 176.065 176.094 -0.195 0.000 1.016 843 V CA -0.660 61.527 62.300 -0.188 0.000 0.840 843 V CB 1.864 33.570 31.823 -0.194 0.000 0.994 843 V HN -0.002 nan 8.190 nan 0.000 0.431 844 L N 4.716 125.824 121.223 -0.190 0.000 2.334 844 L HA 0.648 4.984 4.340 -0.006 0.000 0.272 844 L C -0.446 176.295 176.870 -0.216 0.000 1.020 844 L CA -0.994 53.745 54.840 -0.168 0.000 0.812 844 L CB 2.139 44.125 42.059 -0.123 0.000 1.264 844 L HN 0.329 nan 8.230 nan 0.000 0.439 845 V N 2.079 121.880 119.914 -0.188 0.000 2.333 845 V HA 0.142 4.258 4.120 -0.006 0.000 0.274 845 V C 0.811 176.861 176.094 -0.073 0.000 1.028 845 V CA -0.472 61.677 62.300 -0.252 0.000 0.851 845 V CB 0.955 32.531 31.823 -0.412 0.000 1.000 845 V HN 0.777 nan 8.190 nan 0.000 0.456 846 K N 3.863 124.193 120.400 -0.116 0.000 1.980 846 K HA -0.011 4.305 4.320 -0.006 0.000 0.208 846 K C 0.827 177.513 176.600 0.144 0.000 1.043 846 K CA 1.626 57.926 56.287 0.021 0.000 0.938 846 K CB 0.187 32.669 32.500 -0.031 0.000 0.724 846 K HN 0.804 nan 8.250 nan 0.000 0.438 847 T N -2.965 111.595 114.554 0.009 0.000 2.906 847 T HA 0.344 4.690 4.350 -0.006 0.000 0.295 847 T C -2.462 172.081 174.700 -0.262 0.000 1.075 847 T CA -2.008 60.031 62.100 -0.102 0.000 1.005 847 T CB 1.777 70.690 68.868 0.075 0.000 1.136 847 T HN -0.131 nan 8.240 nan 0.000 0.498 848 P HA -0.071 nan 4.420 nan 0.000 0.220 848 P C 0.865 178.370 177.300 0.342 0.000 1.144 848 P CA 1.053 64.001 63.100 -0.252 0.000 0.800 848 P CB -0.015 31.570 31.700 -0.192 0.000 0.772 849 Q N -2.676 117.280 119.800 0.259 0.000 2.360 849 Q HA 0.073 4.409 4.340 -0.006 0.000 0.202 849 Q C 0.435 176.603 176.000 0.280 0.000 0.915 849 Q CA 0.371 56.321 55.803 0.245 0.000 0.943 849 Q CB -0.182 28.618 28.738 0.103 0.000 1.064 849 Q HN 0.416 nan 8.270 nan 0.000 0.511 850 H N 0.066 119.194 119.070 0.097 0.000 3.108 850 H HA 0.453 5.005 4.556 -0.007 0.000 0.329 850 H C -1.258 174.079 175.328 0.015 0.000 0.978 850 H CA -0.898 55.199 56.048 0.083 0.000 1.413 850 H CB 1.127 30.911 29.762 0.037 0.000 1.670 850 H HN 0.029 nan 8.280 nan 0.000 0.512 851 V N 2.029 121.853 119.914 -0.149 0.000 3.096 851 V HA 0.700 4.816 4.120 -0.006 0.000 0.319 851 V C -0.635 175.303 176.094 -0.259 0.000 1.103 851 V CA -0.858 61.264 62.300 -0.297 0.000 1.016 851 V CB 2.277 33.900 31.823 -0.333 0.000 1.090 851 V HN 0.661 nan 8.190 nan 0.000 0.449 852 K N 1.538 121.795 120.400 -0.238 0.000 2.508 852 K HA 0.653 4.969 4.320 -0.006 0.000 0.260 852 K C -1.410 175.111 176.600 -0.132 0.000 0.949 852 K CA -0.725 55.473 56.287 -0.148 0.000 0.834 852 K CB 2.708 35.099 32.500 -0.182 0.000 1.365 852 K HN 0.676 nan 8.250 nan 0.000 0.437 853 I N 0.823 121.338 120.570 -0.091 0.000 2.532 853 I HA 0.248 4.414 4.170 -0.006 0.000 0.292 853 I C 0.566 176.572 176.117 -0.185 0.000 1.014 853 I CA 0.164 61.373 61.300 -0.152 0.000 1.340 853 I CB 1.647 39.561 38.000 -0.143 0.000 1.422 853 I HN 0.565 nan 8.210 nan 0.000 0.528 854 T N 2.073 116.435 114.554 -0.319 0.000 2.754 854 T HA 0.330 4.676 4.350 -0.006 0.000 0.296 854 T C -1.665 172.639 174.700 -0.659 0.000 1.205 854 T CA -0.343 61.489 62.100 -0.448 0.000 1.009 854 T CB 1.127 69.853 68.868 -0.237 0.000 1.368 854 T HN 0.724 nan 8.240 nan 0.000 0.509 855 D N 0.222 120.244 120.400 -0.629 0.000 4.044 855 D HA -0.135 4.501 4.640 -0.006 0.000 0.242 855 D C -0.561 175.371 176.300 -0.614 0.000 1.076 855 D CA 0.614 54.347 54.000 -0.446 0.000 1.171 855 D CB -0.943 39.682 40.800 -0.291 0.000 0.866 855 D HN 0.416 nan 8.370 nan 0.000 0.413 856 F N 0.746 120.585 119.950 -0.185 0.000 2.684 856 F HA 0.362 4.885 4.527 -0.007 0.000 0.298 856 F C 2.264 177.910 175.800 -0.256 0.000 1.120 856 F CA -0.109 57.704 58.000 -0.313 0.000 1.332 856 F CB 0.427 39.310 39.000 -0.196 0.000 0.986 856 F HN 0.400 nan 8.300 nan 0.000 0.524 857 G N 0.783 109.516 108.800 -0.111 0.000 2.717 857 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.224 857 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.224 857 G C 1.380 176.211 174.900 -0.114 0.000 1.088 857 G CA 1.247 46.285 45.100 -0.104 0.000 0.734 857 G HN 0.479 nan 8.290 nan 0.000 0.616 858 L N 0.056 121.176 121.223 -0.172 0.000 2.766 858 L HA 0.445 4.781 4.340 -0.006 0.000 0.242 858 L C 1.500 178.237 176.870 -0.221 0.000 1.136 858 L CA -0.356 54.369 54.840 -0.191 0.000 0.933 858 L CB 0.360 42.286 42.059 -0.221 0.000 1.241 858 L HN 0.201 nan 8.230 nan 0.000 0.522 859 A N 1.227 123.948 122.820 -0.164 0.000 2.511 859 A HA 0.498 4.814 4.320 -0.006 0.000 0.242 859 A C 0.368 177.813 177.584 -0.232 0.000 1.069 859 A CA 0.505 52.449 52.037 -0.155 0.000 0.763 859 A CB -0.041 18.936 19.000 -0.039 0.000 1.001 859 A HN 0.244 nan 8.150 nan 0.000 0.498 860 K N 3.022 123.231 120.400 -0.317 0.000 2.601 860 K HA 0.595 4.911 4.320 -0.006 0.000 0.249 860 K C -0.601 175.840 176.600 -0.264 0.000 0.966 860 K CA -0.512 55.508 56.287 -0.445 0.000 0.827 860 K CB 0.812 32.595 32.500 -1.195 0.000 1.178 860 K HN 0.773 nan 8.250 nan 0.000 0.437 861 L N 1.691 122.836 121.223 -0.129 0.000 2.499 861 L HA 0.341 4.677 4.340 -0.006 0.000 0.281 861 L C 0.101 176.983 176.870 0.019 0.000 1.234 861 L CA -0.336 54.485 54.840 -0.032 0.000 0.839 861 L CB 0.597 42.659 42.059 0.005 0.000 1.104 861 L HN 0.649 nan 8.230 nan 0.000 0.500 862 L N 2.275 123.533 121.223 0.059 0.000 2.313 862 L HA 0.438 4.774 4.340 -0.006 0.000 0.283 862 L C 0.632 177.543 176.870 0.068 0.000 1.013 862 L CA -0.573 54.323 54.840 0.092 0.000 0.816 862 L CB 1.528 43.655 42.059 0.113 0.000 1.236 862 L HN 0.626 nan 8.230 nan 0.000 0.419 863 G N 1.287 110.130 108.800 0.071 0.000 2.594 863 G HA2 0.326 4.282 3.960 -0.006 0.000 0.243 863 G HA3 0.326 4.282 3.960 -0.006 0.000 0.243 863 G C 1.030 175.952 174.900 0.038 0.000 1.229 863 G CA 0.253 45.382 45.100 0.049 0.000 0.843 863 G HN 0.897 nan 8.290 nan 0.000 0.578 864 A N 0.584 123.420 122.820 0.027 0.000 1.883 864 A HA -0.206 4.111 4.320 -0.006 0.000 0.232 864 A C 1.350 178.946 177.584 0.018 0.000 1.671 864 A CA 1.827 53.875 52.037 0.019 0.000 0.748 864 A CB -0.476 18.533 19.000 0.015 0.000 0.850 864 A HN 0.549 nan 8.150 nan 0.000 0.488 865 E N 0.982 121.194 120.200 0.021 0.000 2.079 865 E HA 0.423 4.770 4.350 -0.006 0.000 0.252 865 E C -0.972 175.646 176.600 0.030 0.000 0.992 865 E CA 0.048 56.461 56.400 0.020 0.000 0.829 865 E CB 0.387 30.097 29.700 0.018 0.000 1.158 865 E HN 0.616 nan 8.360 nan 0.000 0.435 866 E N 1.647 121.865 120.200 0.030 0.000 2.343 866 E HA 0.114 4.460 4.350 -0.006 0.000 0.288 866 E C -0.209 176.406 176.600 0.025 0.000 0.907 866 E CA -0.293 56.133 56.400 0.043 0.000 0.792 866 E CB 1.482 31.224 29.700 0.070 0.000 1.275 866 E HN -0.026 nan 8.360 nan 0.000 0.402 867 K N 2.503 122.915 120.400 0.019 0.000 2.373 867 K HA 0.101 4.417 4.320 -0.006 0.000 0.202 867 K C -0.390 176.216 176.600 0.011 0.000 1.025 867 K CA 0.369 56.652 56.287 -0.006 0.000 1.115 867 K CB 0.477 32.974 32.500 -0.005 0.000 0.858 867 K HN 0.567 nan 8.250 nan 0.000 0.525 868 E N -2.517 117.703 120.200 0.035 0.000 2.435 868 E HA 0.166 4.512 4.350 -0.006 0.000 0.277 868 E C -1.564 175.071 176.600 0.057 0.000 1.106 868 E CA -1.096 55.322 56.400 0.030 0.000 0.868 868 E CB 0.650 30.312 29.700 -0.063 0.000 1.454 868 E HN -0.082 nan 8.360 nan 0.000 0.452 869 Y N 0.808 121.023 120.300 -0.141 0.000 2.433 869 Y HA 0.355 4.901 4.550 -0.006 0.000 0.337 869 Y C -1.337 174.463 175.900 -0.167 0.000 1.026 869 Y CA -0.554 57.475 58.100 -0.119 0.000 1.037 869 Y CB 1.675 40.149 38.460 0.024 0.000 1.245 869 Y HN 0.517 nan 8.280 nan 0.000 0.443 870 H N 4.328 123.207 119.070 -0.318 0.000 2.459 870 H HA 0.756 5.308 4.556 -0.007 0.000 0.332 870 H C -0.497 174.653 175.328 -0.298 0.000 1.094 870 H CA -0.524 55.431 56.048 -0.156 0.000 1.224 870 H CB 1.647 31.334 29.762 -0.124 0.000 1.449 870 H HN 0.793 nan 8.280 nan 0.000 0.484 871 A N 2.245 125.125 122.820 0.100 0.000 2.269 871 A HA 0.569 4.885 4.320 -0.006 0.000 0.327 871 A C 0.949 178.571 177.584 0.062 0.000 1.112 871 A CA 0.080 52.157 52.037 0.066 0.000 0.865 871 A CB 0.403 19.458 19.000 0.092 0.000 1.227 871 A HN 0.871 nan 8.150 nan 0.000 0.498 872 E N -0.133 120.097 120.200 0.049 0.000 3.400 872 E HA 0.458 4.804 4.350 -0.006 0.000 0.525 872 E C 0.875 177.509 176.600 0.058 0.000 0.243 872 E CA 0.153 56.579 56.400 0.042 0.000 3.036 872 E CB -0.505 29.216 29.700 0.034 0.000 2.308 872 E HN 1.959 nan 8.360 nan 0.000 0.376 873 G N -0.387 108.443 108.800 0.051 0.000 4.184 873 G HA2 0.531 4.487 3.960 -0.006 0.000 0.282 873 G HA3 0.531 4.487 3.960 -0.006 0.000 0.282 873 G C 0.290 175.222 174.900 0.054 0.000 1.223 873 G CA 0.579 45.713 45.100 0.056 0.000 0.773 873 G HN 0.742 nan 8.290 nan 0.000 0.519 874 G N 0.533 109.368 108.800 0.058 0.000 2.582 874 G HA2 0.520 4.476 3.960 -0.006 0.000 0.232 874 G HA3 0.520 4.476 3.960 -0.006 0.000 0.232 874 G C -0.259 174.690 174.900 0.082 0.000 1.458 874 G CA -0.503 44.636 45.100 0.065 0.000 1.062 874 G HN 0.345 nan 8.290 nan 0.000 0.566 875 K N -0.884 119.582 120.400 0.110 0.000 2.110 875 K HA 0.587 4.904 4.320 -0.006 0.000 0.263 875 K C -0.413 176.234 176.600 0.079 0.000 0.975 875 K CA -0.202 56.162 56.287 0.129 0.000 0.895 875 K CB 1.783 34.431 32.500 0.247 0.000 1.060 875 K HN 0.502 nan 8.250 nan 0.000 0.448 876 V N -0.251 119.713 119.914 0.082 0.000 3.000 876 V HA 0.529 4.646 4.120 -0.006 0.000 0.300 876 V C -2.650 173.499 176.094 0.091 0.000 1.251 876 V CA -1.821 60.525 62.300 0.077 0.000 0.972 876 V CB 1.724 33.627 31.823 0.132 0.000 1.065 876 V HN 0.685 nan 8.190 nan 0.000 0.431 877 P HA 0.536 nan 4.420 nan 0.000 0.226 877 P C 0.866 178.320 177.300 0.257 0.000 1.832 877 P CA -0.261 62.940 63.100 0.168 0.000 1.092 877 P CB 0.763 32.513 31.700 0.083 0.000 1.873 878 I N 1.325 121.987 120.570 0.153 0.000 2.227 878 I HA -0.324 3.842 4.170 -0.006 0.000 0.250 878 I C 2.008 178.160 176.117 0.060 0.000 1.087 878 I CA 1.802 63.142 61.300 0.067 0.000 1.352 878 I CB -0.536 37.465 38.000 0.002 0.000 1.043 878 I HN 0.183 nan 8.210 nan 0.000 0.425 879 K N -0.934 119.560 120.400 0.156 0.000 2.574 879 K HA -0.127 4.189 4.320 -0.006 0.000 0.193 879 K C 1.176 177.777 176.600 0.002 0.000 1.035 879 K CA 0.550 56.858 56.287 0.035 0.000 0.982 879 K CB -0.054 32.472 32.500 0.043 0.000 0.795 879 K HN 0.477 nan 8.250 nan 0.000 0.491 880 W N -0.180 121.175 121.300 0.092 0.000 2.714 880 W HA 0.265 4.921 4.660 -0.006 0.000 0.353 880 W C -0.127 176.462 176.519 0.117 0.000 0.999 880 W CA -0.375 57.070 57.345 0.167 0.000 1.629 880 W CB 0.464 30.016 29.460 0.152 0.000 1.106 880 W HN -0.023 nan 8.180 nan 0.000 0.545 881 M N 0.241 119.883 119.600 0.070 0.000 2.478 881 M HA 0.484 4.960 4.480 -0.006 0.000 0.327 881 M C 0.573 176.380 176.300 -0.822 0.000 1.187 881 M CA -0.293 54.886 55.300 -0.202 0.000 1.022 881 M CB 1.545 34.051 32.600 -0.156 0.000 1.629 881 M HN -0.248 nan 8.290 nan 0.000 0.461 882 A N 1.320 123.561 122.820 -0.964 0.000 2.366 882 A HA 0.249 4.565 4.320 -0.006 0.000 0.249 882 A C 0.791 177.787 177.584 -0.980 0.000 1.084 882 A CA -0.478 50.678 52.037 -1.468 0.000 0.794 882 A CB 0.215 18.836 19.000 -0.631 0.000 1.034 882 A HN 0.964 nan 8.150 nan 0.000 0.491 883 L N 0.651 121.309 121.223 -0.942 0.000 2.012 883 L HA -0.181 4.155 4.340 -0.006 0.000 0.210 883 L C 2.218 178.844 176.870 -0.407 0.000 1.073 883 L CA 2.770 57.300 54.840 -0.517 0.000 0.748 883 L CB -0.818 41.058 42.059 -0.305 0.000 0.891 883 L HN 0.857 nan 8.230 nan 0.000 0.431 884 E N -0.697 119.290 120.200 -0.356 0.000 2.085 884 E HA -0.186 4.160 4.350 -0.006 0.000 0.194 884 E C 2.126 178.503 176.600 -0.372 0.000 0.994 884 E CA 1.577 57.778 56.400 -0.330 0.000 0.801 884 E CB -0.790 28.802 29.700 -0.179 0.000 0.743 884 E HN 0.474 nan 8.360 nan 0.000 0.453 885 S N 0.613 116.049 115.700 -0.440 0.000 2.368 885 S HA -0.107 4.359 4.470 -0.006 0.000 0.225 885 S C 1.831 176.237 174.600 -0.324 0.000 1.030 885 S CA 1.118 58.999 58.200 -0.531 0.000 0.999 885 S CB -0.195 62.587 63.200 -0.695 0.000 0.844 885 S HN 0.184 nan 8.310 nan 0.000 0.459 886 I N 0.798 121.182 120.570 -0.311 0.000 2.353 886 I HA -0.022 4.144 4.170 -0.006 0.000 0.248 886 I C 2.061 178.052 176.117 -0.209 0.000 1.119 886 I CA 0.775 61.945 61.300 -0.216 0.000 1.417 886 I CB -1.498 36.365 38.000 -0.229 0.000 1.078 886 I HN 0.216 nan 8.210 nan 0.000 0.421 887 L N 0.928 121.952 121.223 -0.331 0.000 1.938 887 L HA -0.138 4.198 4.340 -0.006 0.000 0.212 887 L C 1.606 178.266 176.870 -0.350 0.000 1.085 887 L CA 1.881 56.440 54.840 -0.468 0.000 0.760 887 L CB -0.907 40.621 42.059 -0.885 0.000 0.888 887 L HN 0.341 nan 8.230 nan 0.000 0.433 888 H N -0.614 118.433 119.070 -0.038 0.000 2.505 888 H HA 0.375 4.927 4.556 -0.006 0.000 0.260 888 H C -0.231 175.120 175.328 0.039 0.000 1.232 888 H CA -0.631 55.421 56.048 0.007 0.000 0.991 888 H CB -0.177 29.598 29.762 0.021 0.000 1.729 888 H HN 0.061 nan 8.280 nan 0.000 0.561 889 R N 0.825 121.366 120.500 0.069 0.000 3.118 889 R HA -0.148 4.188 4.340 -0.006 0.000 0.238 889 R C -0.349 176.068 176.300 0.196 0.000 0.884 889 R CA 0.360 56.558 56.100 0.164 0.000 0.601 889 R CB -1.720 28.743 30.300 0.272 0.000 1.009 889 R HN 0.440 nan 8.270 nan 0.000 0.478 890 I N 0.744 121.277 120.570 -0.061 0.000 2.392 890 I HA 0.264 4.430 4.170 -0.006 0.000 0.295 890 I C 0.139 176.120 176.117 -0.227 0.000 0.985 890 I CA -0.556 60.734 61.300 -0.017 0.000 1.221 890 I CB 1.238 39.235 38.000 -0.005 0.000 1.366 890 I HN 0.101 nan 8.210 nan 0.000 0.467 891 Y N 3.569 123.913 120.300 0.074 0.000 2.333 891 Y HA 0.358 4.904 4.550 -0.006 0.000 0.324 891 Y C 0.599 176.587 175.900 0.147 0.000 1.033 891 Y CA -0.679 57.495 58.100 0.123 0.000 1.224 891 Y CB 1.993 40.550 38.460 0.163 0.000 1.120 891 Y HN 0.646 nan 8.280 nan 0.000 0.457 892 T N -3.316 111.393 114.554 0.258 0.000 2.762 892 T HA 0.288 4.635 4.350 -0.006 0.000 0.272 892 T C 0.537 175.481 174.700 0.407 0.000 0.982 892 T CA -0.535 61.742 62.100 0.296 0.000 1.013 892 T CB 0.938 69.906 68.868 0.166 0.000 1.309 892 T HN 0.532 nan 8.240 nan 0.000 0.572 893 H N 0.003 119.174 119.070 0.169 0.000 2.457 893 H HA 0.089 4.641 4.556 -0.006 0.000 0.294 893 H C 2.186 177.644 175.328 0.218 0.000 1.064 893 H CA 1.342 57.530 56.048 0.234 0.000 1.330 893 H CB -0.152 29.739 29.762 0.215 0.000 1.395 893 H HN 0.410 nan 8.280 nan 0.000 0.541 894 Q N -0.467 119.489 119.800 0.261 0.000 2.311 894 Q HA 0.007 4.343 4.340 -0.006 0.000 0.203 894 Q C 2.366 178.483 176.000 0.195 0.000 0.954 894 Q CA 0.647 56.543 55.803 0.154 0.000 0.885 894 Q CB -0.053 28.747 28.738 0.103 0.000 0.963 894 Q HN 0.329 nan 8.270 nan 0.000 0.471 895 S N 0.839 116.662 115.700 0.204 0.000 2.387 895 S HA -0.111 4.355 4.470 -0.006 0.000 0.226 895 S C 1.176 175.947 174.600 0.286 0.000 1.026 895 S CA 0.916 59.218 58.200 0.170 0.000 0.972 895 S CB 0.095 63.341 63.200 0.075 0.000 0.814 895 S HN 0.215 nan 8.310 nan 0.000 0.477 896 D N 0.868 121.475 120.400 0.346 0.000 2.144 896 D HA -0.042 4.594 4.640 -0.006 0.000 0.200 896 D C 2.008 178.618 176.300 0.516 0.000 0.978 896 D CA 0.816 55.081 54.000 0.441 0.000 0.833 896 D CB -0.456 40.618 40.800 0.458 0.000 0.961 896 D HN 0.263 nan 8.370 nan 0.000 0.470 897 V N 0.822 120.934 119.914 0.330 0.000 2.392 897 V HA -0.207 3.909 4.120 -0.006 0.000 0.249 897 V C 2.144 178.428 176.094 0.316 0.000 1.059 897 V CA 1.235 63.575 62.300 0.067 0.000 1.051 897 V CB -0.470 31.215 31.823 -0.230 0.000 0.658 897 V HN 0.405 nan 8.190 nan 0.000 0.455 898 W N 1.009 122.432 121.300 0.205 0.000 2.363 898 W HA -0.166 4.490 4.660 -0.007 0.000 0.296 898 W C 2.439 179.219 176.519 0.434 0.000 1.212 898 W CA 1.912 59.456 57.345 0.332 0.000 1.260 898 W CB -0.511 29.117 29.460 0.280 0.000 1.131 898 W HN 0.316 nan 8.180 nan 0.000 0.530 899 S N -0.078 116.076 115.700 0.757 0.000 2.368 899 S HA -0.240 4.226 4.470 -0.006 0.000 0.224 899 S C 1.505 176.451 174.600 0.576 0.000 1.029 899 S CA 1.463 60.069 58.200 0.677 0.000 0.988 899 S CB -1.057 62.477 63.200 0.557 0.000 0.838 899 S HN 0.389 nan 8.310 nan 0.000 0.462 900 Y N 2.446 122.984 120.300 0.396 0.000 2.069 900 Y HA -0.252 4.294 4.550 -0.007 0.000 0.278 900 Y C 2.418 178.463 175.900 0.242 0.000 1.175 900 Y CA 1.651 59.932 58.100 0.301 0.000 1.134 900 Y CB -1.003 37.653 38.460 0.326 0.000 0.965 900 Y HN 0.248 nan 8.280 nan 0.000 0.498 901 G N -0.770 108.243 108.800 0.355 0.000 2.440 901 G HA2 -0.262 3.695 3.960 -0.006 0.000 0.218 901 G HA3 -0.262 3.695 3.960 -0.006 0.000 0.218 901 G C 1.670 176.848 174.900 0.464 0.000 1.154 901 G CA 1.579 46.755 45.100 0.126 0.000 0.767 901 G HN 0.389 nan 8.290 nan 0.000 0.552 902 V N 0.909 121.213 119.914 0.650 0.000 2.407 902 V HA -0.172 3.944 4.120 -0.006 0.000 0.248 902 V C 3.100 179.432 176.094 0.396 0.000 1.055 902 V CA 2.263 64.822 62.300 0.431 0.000 1.049 902 V CB -0.970 30.884 31.823 0.053 0.000 0.662 902 V HN 0.376 nan 8.190 nan 0.000 0.455 903 T N 1.011 115.768 114.554 0.338 0.000 2.708 903 T HA -0.173 4.173 4.350 -0.006 0.000 0.266 903 T C 2.019 176.772 174.700 0.088 0.000 1.037 903 T CA 1.971 64.207 62.100 0.226 0.000 1.146 903 T CB -0.358 68.553 68.868 0.073 0.000 0.865 903 T HN 0.524 nan 8.240 nan 0.000 0.435 904 V N -1.086 118.792 119.914 -0.060 0.000 2.427 904 V HA -0.104 4.012 4.120 -0.006 0.000 0.248 904 V C 2.092 178.235 176.094 0.082 0.000 1.051 904 V CA 1.297 63.542 62.300 -0.092 0.000 1.048 904 V CB -1.332 30.366 31.823 -0.209 0.000 0.666 904 V HN 0.629 nan 8.190 nan 0.000 0.456 905 W N 1.600 122.939 121.300 0.066 0.000 2.318 905 W HA -0.184 4.472 4.660 -0.007 0.000 0.313 905 W C 2.408 178.948 176.519 0.033 0.000 1.221 905 W CA 2.565 59.977 57.345 0.111 0.000 1.266 905 W CB -0.160 29.453 29.460 0.255 0.000 1.150 905 W HN 0.318 nan 8.180 nan 0.000 0.496 906 E N -0.126 120.260 120.200 0.310 0.000 2.070 906 E HA -0.287 4.059 4.350 -0.006 0.000 0.197 906 E C 2.160 178.704 176.600 -0.093 0.000 1.004 906 E CA 2.081 58.563 56.400 0.137 0.000 0.805 906 E CB -0.683 29.195 29.700 0.296 0.000 0.744 906 E HN 0.385 nan 8.360 nan 0.000 0.451 907 L N -0.216 120.969 121.223 -0.064 0.000 2.056 907 L HA -0.161 4.175 4.340 -0.006 0.000 0.207 907 L C 2.413 179.083 176.870 -0.334 0.000 1.078 907 L CA 0.572 55.353 54.840 -0.098 0.000 0.749 907 L CB -0.300 41.769 42.059 0.016 0.000 0.901 907 L HN 0.198 nan 8.230 nan 0.000 0.433 908 M N -0.121 119.266 119.600 -0.356 0.000 2.374 908 M HA -0.095 4.381 4.480 -0.006 0.000 0.264 908 M C 2.056 177.948 176.300 -0.680 0.000 1.067 908 M CA 1.557 56.572 55.300 -0.474 0.000 1.103 908 M CB -1.196 31.232 32.600 -0.287 0.000 1.402 908 M HN 0.348 nan 8.290 nan 0.000 0.444 909 T N -4.158 109.987 114.554 -0.682 0.000 3.163 909 T HA 0.172 4.519 4.350 -0.006 0.000 0.252 909 T C 0.228 174.789 174.700 -0.232 0.000 1.056 909 T CA -0.461 61.304 62.100 -0.558 0.000 0.947 909 T CB -0.760 67.594 68.868 -0.857 0.000 1.016 909 T HN 0.193 nan 8.240 nan 0.000 0.554 910 F N 1.745 121.627 119.950 -0.112 0.000 2.969 910 F HA -0.050 4.473 4.527 -0.007 0.000 0.273 910 F C 1.457 177.246 175.800 -0.019 0.000 0.986 910 F CA 0.808 58.794 58.000 -0.023 0.000 0.926 910 F CB -2.217 36.775 39.000 -0.013 0.000 0.887 910 F HN 0.599 nan 8.300 nan 0.000 0.816 911 G N -1.176 107.670 108.800 0.076 0.000 2.176 911 G HA2 -0.218 3.739 3.960 -0.006 0.000 0.232 911 G HA3 -0.218 3.739 3.960 -0.006 0.000 0.232 911 G C 0.403 175.364 174.900 0.101 0.000 0.986 911 G CA -0.070 45.092 45.100 0.103 0.000 0.643 911 G HN 0.704 nan 8.290 nan 0.000 0.522 912 S N 0.493 116.209 115.700 0.026 0.000 2.559 912 S HA 0.297 4.763 4.470 -0.006 0.000 0.282 912 S C 0.659 175.413 174.600 0.257 0.000 1.336 912 S CA 0.354 58.608 58.200 0.090 0.000 1.037 912 S CB 0.637 63.822 63.200 -0.024 0.000 0.853 912 S HN 0.471 nan 8.310 nan 0.000 0.523 913 K N 3.310 123.860 120.400 0.251 0.000 2.276 913 K HA 0.250 4.566 4.320 -0.006 0.000 0.285 913 K C -2.389 174.334 176.600 0.205 0.000 1.062 913 K CA -1.657 54.780 56.287 0.249 0.000 0.918 913 K CB 0.394 33.008 32.500 0.189 0.000 1.055 913 K HN 0.367 nan 8.250 nan 0.000 0.477 914 P HA -0.082 nan 4.420 nan 0.000 0.267 914 P C -0.949 176.178 177.300 -0.288 0.000 1.209 914 P CA 0.156 62.956 63.100 -0.499 0.000 0.763 914 P CB 0.123 31.356 31.700 -0.778 0.000 0.816 915 Y N -0.631 119.492 120.300 -0.295 0.000 3.305 915 Y HA -0.249 4.297 4.550 -0.007 0.000 0.212 915 Y C 0.801 176.654 175.900 -0.078 0.000 1.248 915 Y CA 0.408 58.395 58.100 -0.190 0.000 1.359 915 Y CB -2.881 35.445 38.460 -0.223 0.000 1.407 915 Y HN 0.371 nan 8.280 nan 0.000 0.572 916 D N 0.417 120.865 120.400 0.080 0.000 2.506 916 D HA 0.311 4.947 4.640 -0.006 0.000 0.234 916 D C 1.445 177.791 176.300 0.078 0.000 1.143 916 D CA 2.292 56.346 54.000 0.091 0.000 0.871 916 D CB 0.649 41.504 40.800 0.092 0.000 1.190 916 D HN 0.637 nan 8.370 nan 0.000 0.459 917 G N 2.930 111.772 108.800 0.071 0.000 2.435 917 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.245 917 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.245 917 G C 0.739 175.666 174.900 0.044 0.000 1.073 917 G CA 0.379 45.511 45.100 0.054 0.000 0.638 917 G HN 0.593 nan 8.290 nan 0.000 0.521 918 I N 3.758 124.356 120.570 0.048 0.000 2.421 918 I HA 0.244 4.410 4.170 -0.006 0.000 0.291 918 I C -1.788 174.332 176.117 0.005 0.000 1.089 918 I CA -1.716 59.598 61.300 0.022 0.000 1.354 918 I CB 0.862 38.873 38.000 0.019 0.000 1.413 918 I HN -0.044 nan 8.210 nan 0.000 0.513 919 P HA -0.044 nan 4.420 nan 0.000 0.265 919 P C 0.186 177.471 177.300 -0.025 0.000 1.193 919 P CA -0.074 63.026 63.100 -0.001 0.000 0.765 919 P CB 0.758 32.457 31.700 -0.001 0.000 0.823 920 A N 2.610 125.424 122.820 -0.010 0.000 2.236 920 A HA 0.012 4.328 4.320 -0.006 0.000 0.214 920 A C 1.321 178.881 177.584 -0.041 0.000 1.287 920 A CA 0.817 52.837 52.037 -0.029 0.000 0.909 920 A CB -0.940 18.072 19.000 0.020 0.000 0.839 920 A HN 0.512 nan 8.150 nan 0.000 0.486 921 S N 0.089 115.764 115.700 -0.043 0.000 2.545 921 S HA -0.013 4.454 4.470 -0.006 0.000 0.232 921 S C 1.325 175.890 174.600 -0.059 0.000 1.070 921 S CA 0.430 58.607 58.200 -0.039 0.000 0.923 921 S CB -0.061 63.126 63.200 -0.022 0.000 0.806 921 S HN 0.786 nan 8.310 nan 0.000 0.506 922 E N 1.749 121.906 120.200 -0.070 0.000 2.451 922 E HA 0.191 4.537 4.350 -0.006 0.000 0.194 922 E C 1.130 177.656 176.600 -0.123 0.000 1.027 922 E CA -0.191 56.161 56.400 -0.079 0.000 0.914 922 E CB -0.292 29.375 29.700 -0.056 0.000 1.054 922 E HN 0.276 nan 8.360 nan 0.000 0.461 923 I N 2.518 122.985 120.570 -0.171 0.000 2.118 923 I HA -0.305 3.861 4.170 -0.006 0.000 0.241 923 I C 2.567 178.551 176.117 -0.221 0.000 1.070 923 I CA 2.007 63.143 61.300 -0.273 0.000 1.327 923 I CB -1.536 36.259 38.000 -0.341 0.000 1.034 923 I HN 0.228 nan 8.210 nan 0.000 0.405 924 S N 0.110 115.706 115.700 -0.172 0.000 2.442 924 S HA -0.113 4.353 4.470 -0.006 0.000 0.236 924 S C 2.020 176.562 174.600 -0.098 0.000 1.007 924 S CA 1.274 59.388 58.200 -0.144 0.000 0.965 924 S CB -0.395 62.721 63.200 -0.141 0.000 0.773 924 S HN 0.404 nan 8.310 nan 0.000 0.504 925 S N 3.195 118.842 115.700 -0.087 0.000 2.343 925 S HA -0.001 4.465 4.470 -0.006 0.000 0.212 925 S C 1.990 176.559 174.600 -0.051 0.000 1.033 925 S CA 1.216 59.382 58.200 -0.058 0.000 1.004 925 S CB -0.892 62.278 63.200 -0.049 0.000 0.977 925 S HN 0.804 nan 8.310 nan 0.000 0.427 926 I N 0.449 120.981 120.570 -0.063 0.000 2.229 926 I HA -0.236 3.930 4.170 -0.006 0.000 0.250 926 I C 2.008 178.105 176.117 -0.032 0.000 1.096 926 I CA 1.565 62.836 61.300 -0.048 0.000 1.358 926 I CB -0.405 37.553 38.000 -0.070 0.000 1.047 926 I HN 0.121 nan 8.210 nan 0.000 0.422 927 L N 1.002 122.191 121.223 -0.055 0.000 2.005 927 L HA -0.130 4.206 4.340 -0.006 0.000 0.207 927 L C 2.683 179.574 176.870 0.034 0.000 1.072 927 L CA 1.936 56.778 54.840 0.003 0.000 0.744 927 L CB -1.105 40.940 42.059 -0.025 0.000 0.895 927 L HN 0.337 nan 8.230 nan 0.000 0.433 928 E N -0.917 119.283 120.200 -0.001 0.000 2.150 928 E HA -0.193 4.153 4.350 -0.006 0.000 0.193 928 E C 1.910 178.520 176.600 0.016 0.000 0.985 928 E CA 0.533 56.938 56.400 0.009 0.000 0.814 928 E CB 0.188 29.881 29.700 -0.012 0.000 0.752 928 E HN 0.213 nan 8.360 nan 0.000 0.466 929 K N -0.869 119.536 120.400 0.007 0.000 2.209 929 K HA -0.083 4.233 4.320 -0.006 0.000 0.204 929 K C 1.500 178.114 176.600 0.024 0.000 1.048 929 K CA 1.124 57.418 56.287 0.012 0.000 0.940 929 K CB -0.178 32.325 32.500 0.004 0.000 0.729 929 K HN 0.330 nan 8.250 nan 0.000 0.451 930 G N 1.058 109.879 108.800 0.035 0.000 2.184 930 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.206 930 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.206 930 G C 0.029 174.958 174.900 0.048 0.000 0.995 930 G CA 0.218 45.346 45.100 0.047 0.000 0.651 930 G HN 0.390 nan 8.290 nan 0.000 0.511 931 E N -0.040 120.185 120.200 0.041 0.000 2.409 931 E HA 0.669 5.015 4.350 -0.006 0.000 0.257 931 E C 0.474 177.103 176.600 0.048 0.000 1.150 931 E CA -0.124 56.303 56.400 0.046 0.000 0.942 931 E CB 0.442 30.165 29.700 0.039 0.000 0.979 931 E HN 0.300 nan 8.360 nan 0.000 0.447 932 R N 1.000 121.523 120.500 0.038 0.000 2.712 932 R HA 0.335 4.671 4.340 -0.006 0.000 0.272 932 R C -1.413 174.804 176.300 -0.138 0.000 1.032 932 R CA -0.626 55.445 56.100 -0.048 0.000 0.874 932 R CB 0.691 31.011 30.300 0.034 0.000 1.256 932 R HN 0.520 nan 8.270 nan 0.000 0.468 933 L N 3.847 124.756 121.223 -0.523 0.000 2.514 933 L HA 0.237 4.573 4.340 -0.006 0.000 0.280 933 L C -1.530 175.336 176.870 -0.005 0.000 1.223 933 L CA -1.088 53.369 54.840 -0.639 0.000 0.864 933 L CB 0.037 41.167 42.059 -1.547 0.000 1.118 933 L HN 0.470 nan 8.230 nan 0.000 0.494 934 P HA -0.039 nan 4.420 nan 0.000 0.272 934 P C -0.966 176.368 177.300 0.058 0.000 1.230 934 P CA -0.494 62.688 63.100 0.137 0.000 0.788 934 P CB 0.557 32.317 31.700 0.101 0.000 0.949 935 Q N 2.177 121.689 119.800 -0.480 0.000 2.244 935 Q HA 0.096 4.432 4.340 -0.006 0.000 0.278 935 Q C -1.908 173.904 176.000 -0.313 0.000 1.093 935 Q CA -1.451 53.790 55.803 -0.938 0.000 0.916 935 Q CB -0.312 27.879 28.738 -0.912 0.000 1.159 935 Q HN 0.263 nan 8.270 nan 0.000 0.384 936 P HA -0.025 nan 4.420 nan 0.000 0.263 936 P C -2.185 175.031 177.300 -0.140 0.000 1.195 936 P CA -0.888 62.090 63.100 -0.203 0.000 0.762 936 P CB 0.435 31.960 31.700 -0.292 0.000 0.799 937 P HA -0.229 nan 4.420 nan 0.000 0.219 937 P C 1.215 178.498 177.300 -0.028 0.000 1.158 937 P CA 1.595 64.668 63.100 -0.043 0.000 0.895 937 P CB -0.470 31.224 31.700 -0.010 0.000 0.792 938 I N -5.272 115.287 120.570 -0.018 0.000 3.564 938 I HA 0.099 4.265 4.170 -0.006 0.000 0.294 938 I C 0.368 176.480 176.117 -0.009 0.000 1.289 938 I CA 0.105 61.412 61.300 0.011 0.000 1.325 938 I CB -0.737 37.299 38.000 0.060 0.000 1.039 938 I HN -0.160 nan 8.210 nan 0.000 0.474 939 C N 1.964 121.242 119.300 -0.036 0.000 2.285 939 C HA 0.411 4.867 4.460 -0.006 0.000 0.335 939 C C 1.012 176.011 174.990 0.015 0.000 1.267 939 C CA -0.000 59.009 59.018 -0.015 0.000 1.762 939 C CB 0.178 27.890 27.740 -0.047 0.000 2.365 939 C HN 0.428 nan 8.230 nan 0.000 0.527 940 T N 4.986 119.575 114.554 0.057 0.000 2.901 940 T HA 0.057 4.403 4.350 -0.006 0.000 0.301 940 T C 1.444 176.207 174.700 0.105 0.000 1.012 940 T CA 0.045 62.189 62.100 0.074 0.000 1.135 940 T CB 0.545 69.476 68.868 0.105 0.000 0.936 940 T HN 0.685 nan 8.240 nan 0.000 0.539 941 I N 3.368 123.996 120.570 0.097 0.000 2.181 941 I HA -0.280 3.886 4.170 -0.006 0.000 0.247 941 I C 1.730 177.908 176.117 0.101 0.000 1.081 941 I CA 2.043 63.419 61.300 0.126 0.000 1.340 941 I CB -0.230 37.822 38.000 0.086 0.000 1.036 941 I HN 0.734 nan 8.210 nan 0.000 0.417 942 D N -0.665 119.789 120.400 0.090 0.000 2.123 942 D HA -0.191 4.445 4.640 -0.006 0.000 0.196 942 D C 2.228 178.506 176.300 -0.037 0.000 0.992 942 D CA 1.927 55.956 54.000 0.048 0.000 0.833 942 D CB -0.133 40.773 40.800 0.176 0.000 0.954 942 D HN 0.321 nan 8.370 nan 0.000 0.455 943 V N -0.110 119.814 119.914 0.017 0.000 2.346 943 V HA -0.200 3.916 4.120 -0.006 0.000 0.244 943 V C 1.909 178.037 176.094 0.056 0.000 1.037 943 V CA 1.077 63.363 62.300 -0.023 0.000 1.029 943 V CB -0.654 31.202 31.823 0.055 0.000 0.663 943 V HN 0.205 nan 8.190 nan 0.000 0.454 944 Y N 0.703 120.986 120.300 -0.028 0.000 2.114 944 Y HA -0.326 4.221 4.550 -0.007 0.000 0.282 944 Y C 2.494 178.338 175.900 -0.093 0.000 1.165 944 Y CA 2.200 60.283 58.100 -0.027 0.000 1.148 944 Y CB -0.526 37.946 38.460 0.019 0.000 0.972 944 Y HN 0.259 nan 8.280 nan 0.000 0.504 945 M N -0.009 119.528 119.600 -0.106 0.000 2.260 945 M HA -0.225 4.252 4.480 -0.006 0.000 0.261 945 M C 1.832 177.968 176.300 -0.274 0.000 1.066 945 M CA 1.638 56.802 55.300 -0.227 0.000 1.082 945 M CB -0.713 31.818 32.600 -0.114 0.000 1.388 945 M HN 0.376 nan 8.290 nan 0.000 0.419 946 I N -1.468 118.961 120.570 -0.234 0.000 2.286 946 I HA -0.287 3.880 4.170 -0.006 0.000 0.245 946 I C 2.214 178.124 176.117 -0.344 0.000 1.104 946 I CA 1.163 62.321 61.300 -0.236 0.000 1.397 946 I CB -0.383 37.508 38.000 -0.181 0.000 1.072 946 I HN 0.282 nan 8.210 nan 0.000 0.417 947 M N -0.008 119.342 119.600 -0.417 0.000 2.202 947 M HA -0.179 4.298 4.480 -0.006 0.000 0.262 947 M C 2.156 177.634 176.300 -1.369 0.000 1.063 947 M CA 1.464 56.234 55.300 -0.884 0.000 1.097 947 M CB -0.184 32.015 32.600 -0.667 0.000 1.382 947 M HN 0.082 nan 8.290 nan 0.000 0.413 948 V N -0.160 119.228 119.914 -0.877 0.000 2.273 948 V HA -0.230 3.886 4.120 -0.006 0.000 0.242 948 V C 2.019 177.841 176.094 -0.453 0.000 1.035 948 V CA 1.657 63.573 62.300 -0.640 0.000 1.013 948 V CB -0.653 30.830 31.823 -0.567 0.000 0.652 948 V HN 0.392 nan 8.190 nan 0.000 0.452 949 K N -0.566 119.612 120.400 -0.370 0.000 2.189 949 K HA -0.269 4.047 4.320 -0.006 0.000 0.207 949 K C 2.127 178.554 176.600 -0.288 0.000 1.046 949 K CA 1.821 57.950 56.287 -0.262 0.000 0.928 949 K CB -0.604 31.768 32.500 -0.214 0.000 0.720 949 K HN 0.448 nan 8.250 nan 0.000 0.458 950 C N -0.465 118.547 119.300 -0.479 0.000 2.432 950 C HA -0.066 4.390 4.460 -0.006 0.000 0.280 950 C C 0.932 175.649 174.990 -0.456 0.000 1.353 950 C CA 0.005 58.733 59.018 -0.483 0.000 1.766 950 C CB -0.596 26.720 27.740 -0.707 0.000 1.924 950 C HN 0.549 nan 8.230 nan 0.000 0.509 951 W N 0.155 121.114 121.300 -0.569 0.000 2.637 951 W HA 0.436 5.092 4.660 -0.007 0.000 0.420 951 W C -0.116 176.135 176.519 -0.447 0.000 0.766 951 W CA -0.884 55.810 57.345 -1.084 0.000 2.499 951 W CB -1.019 27.702 29.460 -1.232 0.000 1.395 951 W HN 0.170 nan 8.180 nan 0.000 0.802 952 M N 1.201 120.819 119.600 0.030 0.000 2.180 952 M HA 0.105 4.581 4.480 -0.006 0.000 0.358 952 M C 1.432 177.893 176.300 0.269 0.000 1.233 952 M CA -0.262 55.106 55.300 0.114 0.000 1.114 952 M CB 1.750 34.376 32.600 0.044 0.000 1.594 952 M HN -0.131 nan 8.290 nan 0.000 0.467 953 I N 0.791 121.501 120.570 0.232 0.000 2.236 953 I HA -0.229 3.937 4.170 -0.006 0.000 0.249 953 I C 0.955 177.157 176.117 0.142 0.000 1.102 953 I CA 1.418 62.839 61.300 0.201 0.000 1.365 953 I CB -0.980 37.092 38.000 0.120 0.000 1.051 953 I HN 0.641 nan 8.210 nan 0.000 0.420 954 D N 1.365 121.830 120.400 0.109 0.000 2.374 954 D HA 0.318 4.954 4.640 -0.006 0.000 0.240 954 D C 1.304 177.656 176.300 0.086 0.000 1.229 954 D CA 0.366 54.412 54.000 0.077 0.000 0.895 954 D CB 1.201 42.031 40.800 0.049 0.000 1.046 954 D HN 0.162 nan 8.370 nan 0.000 0.498 955 A N 4.112 126.986 122.820 0.090 0.000 1.954 955 A HA -0.277 4.039 4.320 -0.006 0.000 0.222 955 A C 1.837 179.453 177.584 0.054 0.000 1.199 955 A CA 1.831 53.920 52.037 0.087 0.000 0.657 955 A CB -0.319 18.722 19.000 0.069 0.000 0.823 955 A HN 0.578 nan 8.150 nan 0.000 0.463 956 D N -1.116 119.306 120.400 0.036 0.000 2.363 956 D HA 0.078 4.714 4.640 -0.006 0.000 0.226 956 D C 1.369 177.671 176.300 0.003 0.000 1.020 956 D CA 0.930 54.940 54.000 0.016 0.000 0.892 956 D CB 0.039 40.848 40.800 0.014 0.000 0.900 956 D HN 0.401 nan 8.370 nan 0.000 0.531 957 S N -0.831 114.873 115.700 0.006 0.000 2.523 957 S HA 0.205 4.671 4.470 -0.006 0.000 0.217 957 S C 0.729 175.309 174.600 -0.034 0.000 0.996 957 S CA -0.408 57.785 58.200 -0.013 0.000 0.921 957 S CB 0.889 64.086 63.200 -0.005 0.000 0.829 957 S HN 0.135 nan 8.310 nan 0.000 0.495 958 R N 2.234 122.719 120.500 -0.024 0.000 2.594 958 R HA 0.292 4.628 4.340 -0.006 0.000 0.272 958 R C -2.667 173.572 176.300 -0.102 0.000 1.074 958 R CA -1.522 54.541 56.100 -0.061 0.000 1.105 958 R CB -0.342 29.949 30.300 -0.014 0.000 1.008 958 R HN 0.081 nan 8.270 nan 0.000 0.472 959 P HA -0.027 nan 4.420 nan 0.000 0.271 959 P C -0.852 176.313 177.300 -0.224 0.000 1.238 959 P CA 0.104 63.101 63.100 -0.171 0.000 0.794 959 P CB 0.539 32.123 31.700 -0.194 0.000 0.959 960 K N 0.588 120.873 120.400 -0.191 0.000 2.221 960 K HA 0.273 4.589 4.320 -0.006 0.000 0.258 960 K C 0.801 177.290 176.600 -0.185 0.000 0.944 960 K CA -0.513 55.658 56.287 -0.193 0.000 0.823 960 K CB 0.727 33.192 32.500 -0.058 0.000 1.113 960 K HN 0.236 nan 8.250 nan 0.000 0.431 961 F N 1.852 121.760 119.950 -0.071 0.000 2.085 961 F HA -0.306 4.217 4.527 -0.006 0.000 0.299 961 F C 2.180 177.936 175.800 -0.075 0.000 1.096 961 F CA 1.667 59.591 58.000 -0.126 0.000 1.227 961 F CB -0.460 38.481 39.000 -0.098 0.000 0.983 961 F HN 0.572 nan 8.300 nan 0.000 0.482 962 R N 0.197 120.784 120.500 0.145 0.000 2.134 962 R HA -0.248 4.088 4.340 -0.006 0.000 0.248 962 R C 2.018 178.342 176.300 0.040 0.000 1.143 962 R CA 2.181 58.330 56.100 0.081 0.000 0.957 962 R CB -0.783 29.555 30.300 0.063 0.000 0.867 962 R HN 0.430 nan 8.270 nan 0.000 0.441 963 E N 0.685 120.888 120.200 0.005 0.000 2.047 963 E HA -0.135 4.212 4.350 -0.006 0.000 0.191 963 E C 2.142 178.736 176.600 -0.010 0.000 0.987 963 E CA 0.943 57.331 56.400 -0.019 0.000 0.799 963 E CB -0.155 29.515 29.700 -0.051 0.000 0.752 963 E HN 0.250 nan 8.360 nan 0.000 0.449 964 L N 0.920 122.136 121.223 -0.012 0.000 2.042 964 L HA -0.234 4.102 4.340 -0.006 0.000 0.210 964 L C 2.420 179.398 176.870 0.180 0.000 1.076 964 L CA 1.041 55.919 54.840 0.064 0.000 0.749 964 L CB -0.458 41.551 42.059 -0.082 0.000 0.893 964 L HN 0.188 nan 8.230 nan 0.000 0.432 965 I N 0.274 120.908 120.570 0.108 0.000 2.052 965 I HA -0.357 3.809 4.170 -0.006 0.000 0.235 965 I C 2.562 178.738 176.117 0.099 0.000 1.046 965 I CA 2.054 63.420 61.300 0.110 0.000 1.308 965 I CB -0.489 37.555 38.000 0.073 0.000 1.031 965 I HN 0.291 nan 8.210 nan 0.000 0.395 966 I N -0.200 120.400 120.570 0.051 0.000 2.194 966 I HA -0.309 3.857 4.170 -0.006 0.000 0.246 966 I C 2.339 178.450 176.117 -0.010 0.000 1.093 966 I CA 1.942 63.253 61.300 0.019 0.000 1.355 966 I CB -0.747 37.255 38.000 0.003 0.000 1.046 966 I HN 0.274 nan 8.210 nan 0.000 0.413 967 E N 0.539 120.720 120.200 -0.031 0.000 2.031 967 E HA -0.202 4.144 4.350 -0.006 0.000 0.193 967 E C 2.003 178.470 176.600 -0.221 0.000 0.994 967 E CA 1.765 58.073 56.400 -0.153 0.000 0.800 967 E CB -0.302 29.270 29.700 -0.214 0.000 0.752 967 E HN 0.585 nan 8.360 nan 0.000 0.447 968 F N 0.424 120.327 119.950 -0.077 0.000 2.234 968 F HA -0.130 4.393 4.527 -0.006 0.000 0.299 968 F C 2.606 178.365 175.800 -0.067 0.000 1.087 968 F CA 1.014 58.972 58.000 -0.069 0.000 1.340 968 F CB -0.009 38.996 39.000 0.010 0.000 1.031 968 F HN 0.017 nan 8.300 nan 0.000 0.500 969 S N -0.134 115.632 115.700 0.111 0.000 2.368 969 S HA -0.218 4.248 4.470 -0.006 0.000 0.224 969 S C 2.040 176.644 174.600 0.006 0.000 1.029 969 S CA 1.200 59.432 58.200 0.053 0.000 0.988 969 S CB -0.324 62.901 63.200 0.042 0.000 0.838 969 S HN 0.333 nan 8.310 nan 0.000 0.462 970 K N 1.125 121.503 120.400 -0.037 0.000 2.026 970 K HA -0.018 4.298 4.320 -0.006 0.000 0.208 970 K C 2.171 178.728 176.600 -0.070 0.000 1.048 970 K CA 1.289 57.543 56.287 -0.055 0.000 0.929 970 K CB -0.245 32.201 32.500 -0.090 0.000 0.713 970 K HN 0.296 nan 8.250 nan 0.000 0.439 971 M N 0.326 119.807 119.600 -0.198 0.000 2.279 971 M HA -0.127 4.349 4.480 -0.006 0.000 0.264 971 M C 2.187 178.498 176.300 0.018 0.000 1.062 971 M CA 1.288 56.415 55.300 -0.289 0.000 1.099 971 M CB -0.145 32.105 32.600 -0.582 0.000 1.394 971 M HN 0.334 nan 8.290 nan 0.000 0.426 972 A N 0.677 123.512 122.820 0.025 0.000 1.883 972 A HA -0.105 4.212 4.320 -0.006 0.000 0.217 972 A C 1.073 178.681 177.584 0.041 0.000 1.186 972 A CA 1.023 53.084 52.037 0.040 0.000 0.624 972 A CB -0.533 18.481 19.000 0.024 0.000 0.822 972 A HN 0.423 nan 8.150 nan 0.000 0.444 973 R N -0.028 120.496 120.500 0.040 0.000 2.570 973 R HA 0.182 4.518 4.340 -0.006 0.000 0.277 973 R C -0.266 176.086 176.300 0.086 0.000 1.039 973 R CA 0.507 56.633 56.100 0.044 0.000 1.065 973 R CB -0.061 30.260 30.300 0.035 0.000 0.964 973 R HN 0.397 nan 8.270 nan 0.000 0.428 974 D N 1.651 122.085 120.400 0.057 0.000 2.705 974 D HA -0.082 4.554 4.640 -0.006 0.000 0.240 974 D C -1.454 174.898 176.300 0.088 0.000 1.137 974 D CA 0.361 54.392 54.000 0.052 0.000 0.677 974 D CB -0.030 40.797 40.800 0.045 0.000 1.049 974 D HN 0.426 nan 8.370 nan 0.000 0.427 975 P HA -0.166 nan 4.420 nan 0.000 0.221 975 P C 1.216 178.555 177.300 0.065 0.000 1.150 975 P CA 1.007 64.183 63.100 0.126 0.000 0.800 975 P CB 0.106 31.843 31.700 0.062 0.000 0.787 976 Q N -0.573 119.226 119.800 -0.002 0.000 2.500 976 Q HA -0.043 4.293 4.340 -0.006 0.000 0.213 976 Q C 2.293 178.231 176.000 -0.105 0.000 0.974 976 Q CA 0.407 56.191 55.803 -0.032 0.000 0.918 976 Q CB -0.367 28.352 28.738 -0.031 0.000 0.980 976 Q HN 0.251 nan 8.270 nan 0.000 0.505 977 R N -0.495 119.873 120.500 -0.220 0.000 2.193 977 R HA -0.086 4.250 4.340 -0.006 0.000 0.213 977 R C 0.608 176.541 176.300 -0.612 0.000 1.055 977 R CA 1.004 56.815 56.100 -0.482 0.000 0.995 977 R CB 0.350 30.208 30.300 -0.736 0.000 0.893 977 R HN 0.285 nan 8.270 nan 0.000 0.459 978 Y N -1.149 119.140 120.300 -0.018 0.000 2.526 978 Y HA 0.311 4.857 4.550 -0.006 0.000 0.265 978 Y C 0.145 176.040 175.900 -0.009 0.000 1.092 978 Y CA -0.137 57.950 58.100 -0.022 0.000 1.277 978 Y CB 0.853 39.292 38.460 -0.035 0.000 1.228 978 Y HN -0.162 nan 8.280 nan 0.000 0.507 979 L N 0.900 122.193 121.223 0.117 0.000 2.356 979 L HA 0.558 4.894 4.340 -0.006 0.000 0.277 979 L C -1.181 175.711 176.870 0.036 0.000 0.996 979 L CA -0.859 54.023 54.840 0.069 0.000 0.822 979 L CB 2.337 44.436 42.059 0.068 0.000 1.256 979 L HN -0.341 nan 8.230 nan 0.000 0.413 980 V N 5.236 125.166 119.914 0.027 0.000 2.311 980 V HA 0.438 4.554 4.120 -0.006 0.000 0.275 980 V C -0.196 175.922 176.094 0.040 0.000 1.022 980 V CA -0.395 61.916 62.300 0.018 0.000 0.830 980 V CB 1.681 33.505 31.823 0.002 0.000 1.012 980 V HN 0.574 nan 8.190 nan 0.000 0.452 981 I N 4.641 125.240 120.570 0.048 0.000 2.466 981 I HA 0.545 4.711 4.170 -0.006 0.000 0.289 981 I C 0.219 176.355 176.117 0.031 0.000 1.026 981 I CA -0.761 60.581 61.300 0.069 0.000 1.078 981 I CB 2.031 40.113 38.000 0.137 0.000 1.249 981 I HN 0.795 nan 8.210 nan 0.000 0.429 982 Q N 5.955 125.765 119.800 0.016 0.000 2.242 982 Q HA 0.427 4.763 4.340 -0.006 0.000 0.284 982 Q C 0.703 176.695 176.000 -0.013 0.000 1.130 982 Q CA 0.436 56.237 55.803 -0.004 0.000 0.940 982 Q CB 0.238 28.969 28.738 -0.012 0.000 1.146 982 Q HN 1.173 nan 8.270 nan 0.000 0.388 983 G N 2.339 111.131 108.800 -0.014 0.000 2.154 983 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.186 983 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.186 983 G C 0.344 175.235 174.900 -0.015 0.000 1.000 983 G CA 0.001 45.089 45.100 -0.021 0.000 0.664 983 G HN 0.640 nan 8.290 nan 0.000 0.513 984 D N 0.707 121.106 120.400 -0.003 0.000 2.123 984 D HA 0.021 4.657 4.640 -0.006 0.000 0.196 984 D C 2.515 178.810 176.300 -0.008 0.000 0.992 984 D CA 2.184 56.186 54.000 0.004 0.000 0.833 984 D CB -0.195 40.611 40.800 0.011 0.000 0.954 984 D HN 0.822 nan 8.370 nan 0.000 0.455 985 E N 0.817 121.008 120.200 -0.016 0.000 2.331 985 E HA -0.196 4.150 4.350 -0.006 0.000 0.199 985 E C 2.012 178.590 176.600 -0.036 0.000 1.008 985 E CA 1.220 57.606 56.400 -0.022 0.000 0.843 985 E CB -0.585 29.102 29.700 -0.021 0.000 0.761 985 E HN 0.126 nan 8.360 nan 0.000 0.507 986 R N -0.834 119.639 120.500 -0.046 0.000 2.146 986 R HA 0.093 4.430 4.340 -0.006 0.000 0.206 986 R C 0.511 176.733 176.300 -0.130 0.000 1.049 986 R CA 0.210 56.262 56.100 -0.080 0.000 1.029 986 R CB 0.018 30.277 30.300 -0.069 0.000 0.949 986 R HN 0.349 nan 8.270 nan 0.000 0.471 987 M N 2.522 122.075 119.600 -0.078 0.000 2.245 987 M HA 0.082 4.558 4.480 -0.006 0.000 0.344 987 M C 0.088 176.363 176.300 -0.042 0.000 1.170 987 M CA 0.204 55.469 55.300 -0.059 0.000 1.135 987 M CB -0.070 32.546 32.600 0.027 0.000 1.574 987 M HN 0.051 nan 8.290 nan 0.000 0.452 988 H N 2.324 121.449 119.070 0.090 0.000 2.948 988 H HA 0.186 4.739 4.556 -0.006 0.000 0.351 988 H C -0.549 174.928 175.328 0.248 0.000 1.079 988 H CA 0.274 56.407 56.048 0.142 0.000 1.407 988 H CB 0.481 30.328 29.762 0.142 0.000 1.373 988 H HN 0.417 nan 8.280 nan 0.000 0.605 989 L N 3.683 125.080 121.223 0.290 0.000 2.330 989 L HA 0.312 4.648 4.340 -0.006 0.000 0.271 989 L C -1.862 175.039 176.870 0.052 0.000 1.013 989 L CA -1.685 53.229 54.840 0.123 0.000 0.816 989 L CB 1.320 43.397 42.059 0.031 0.000 1.287 989 L HN 0.542 nan 8.230 nan 0.000 0.435 990 P HA 0.311 nan 4.420 nan 0.000 0.274 990 P C -0.670 176.577 177.300 -0.088 0.000 1.504 990 P CA -0.428 62.576 63.100 -0.160 0.000 1.011 990 P CB 0.632 32.100 31.700 -0.387 0.000 1.366 991 S N 3.365 119.052 115.700 -0.022 0.000 2.560 991 S HA 0.522 4.988 4.470 -0.006 0.000 0.323 991 S C -0.642 173.946 174.600 -0.020 0.000 1.191 991 S CA -0.121 58.071 58.200 -0.014 0.000 1.231 991 S CB -1.319 61.887 63.200 0.009 0.000 1.224 991 S HN 0.565 nan 8.310 nan 0.000 0.545 1011 V N 1.487 121.401 119.914 -0.001 0.000 2.532 1011 V HA 0.738 4.854 4.120 -0.006 0.000 0.294 1011 V C 0.435 176.534 176.094 0.009 0.000 1.036 1011 V CA -0.099 62.200 62.300 -0.002 0.000 0.876 1011 V CB 0.732 32.545 31.823 -0.017 0.000 1.012 1011 V HN 0.577 nan 8.190 nan 0.000 0.432 1012 D N 2.873 123.284 120.400 0.019 0.000 2.406 1012 D HA 0.517 5.153 4.640 -0.006 0.000 0.234 1012 D C 1.020 177.341 176.300 0.035 0.000 1.196 1012 D CA 0.802 54.822 54.000 0.033 0.000 0.881 1012 D CB 0.838 41.659 40.800 0.036 0.000 1.205 1012 D HN 1.142 nan 8.370 nan 0.000 0.453 1013 A N -0.048 122.805 122.820 0.055 0.000 3.155 1013 A HA 0.298 4.614 4.320 -0.006 0.000 0.161 1013 A C 1.623 179.234 177.584 0.045 0.000 1.282 1013 A CA 1.534 53.612 52.037 0.068 0.000 1.112 1013 A CB -0.232 18.829 19.000 0.102 0.000 1.427 1013 A HN 1.064 nan 8.150 nan 0.000 0.696 1014 D N -1.286 119.144 120.400 0.050 0.000 2.921 1014 D HA -0.223 4.413 4.640 -0.006 0.000 0.202 1014 D C 0.496 176.810 176.300 0.023 0.000 1.082 1014 D CA 1.522 55.541 54.000 0.031 0.000 1.014 1014 D CB -1.845 38.969 40.800 0.022 0.000 1.120 1014 D HN 0.886 nan 8.370 nan 0.000 0.416 1015 E N -0.015 120.198 120.200 0.022 0.000 2.468 1015 E HA 0.314 4.660 4.350 -0.006 0.000 0.263 1015 E C 0.305 176.912 176.600 0.011 0.000 1.192 1015 E CA 0.562 56.965 56.400 0.005 0.000 1.016 1015 E CB 0.200 29.890 29.700 -0.017 0.000 0.980 1015 E HN 0.593 nan 8.360 nan 0.000 0.467 1016 Y N 0.000 120.301 120.300 0.002 0.000 2.660 1016 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 1016 Y CA 0.000 nan 58.100 nan 0.000 1.940 1016 Y CB 0.000 nan 38.460 nan 0.000 1.050 1016 Y HN 0.000 nan 8.280 nan 0.000 0.758