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 2itn_1_A DATA FIRST_RESID 696 DATA SEQUENCE GEAPNQALLR ILKETEFKKI KVLSSGAFGT VYKGLWIPEG EKVKIPVAIK DATA SEQUENCE ELREATSPKA NKEILDEAYV MASVDNPHVC RLLGICLTST VQLITQLMPF DATA SEQUENCE GCLLDYVREH KDNIGSQYLL NWCVQIAKGM NYLEDRRLVH RDLAARNVLV DATA SEQUENCE KTPQHVKITD FGLAKLLGAE EXXXXXXXXX VPIKWMALES ILHRIYTHQS DATA SEQUENCE DVWSYGVTVW ELMTFGSKPY DGIPASEISS ILEKGERLPQ PPICTIDVYM DATA SEQUENCE IMVKCWMIDA DSRPKFRELI IEFSKMARDP QRYLVIQGDE RMHLXXXXXX DATA SEQUENCE XXXXXLMDEE DMDDVVDADE YLIP 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 3.960 3.960 0.001 0.000 0.244 696 G C 0.000 174.909 174.900 0.015 0.000 0.946 696 G CA 0.000 45.109 45.100 0.014 0.000 0.502 697 E N 1.569 121.779 120.200 0.016 0.000 2.115 697 E HA 0.694 5.044 4.350 0.001 0.000 0.282 697 E C 0.413 177.024 176.600 0.017 0.000 0.987 697 E CA 0.093 56.505 56.400 0.019 0.000 0.797 697 E CB 1.142 30.856 29.700 0.024 0.000 1.086 697 E HN 0.683 nan 8.360 nan 0.000 0.397 698 A N 5.448 128.276 122.820 0.014 0.000 2.445 698 A HA 0.368 4.688 4.320 0.001 0.000 0.242 698 A C -1.801 175.793 177.584 0.016 0.000 1.075 698 A CA -1.034 51.010 52.037 0.011 0.000 0.777 698 A CB -0.432 18.572 19.000 0.005 0.000 1.013 698 A HN 0.585 nan 8.150 nan 0.000 0.493 699 P HA 0.070 nan 4.420 nan 0.000 0.268 699 P C -0.703 176.605 177.300 0.013 0.000 1.205 699 P CA -0.160 62.951 63.100 0.019 0.000 0.771 699 P CB 0.263 31.972 31.700 0.014 0.000 0.858 700 N N 1.916 120.628 118.700 0.021 0.000 2.558 700 N HA 0.065 4.805 4.740 0.001 0.000 0.233 700 N C 0.291 175.788 175.510 -0.022 0.000 1.038 700 N CA -0.309 52.737 53.050 -0.006 0.000 0.934 700 N CB 0.275 38.761 38.487 -0.003 0.000 1.175 700 N HN 0.300 nan 8.380 nan 0.000 0.512 701 Q N 1.858 121.642 119.800 -0.026 0.000 2.212 701 Q HA 0.192 4.533 4.340 0.001 0.000 0.213 701 Q C 0.177 176.153 176.000 -0.039 0.000 0.874 701 Q CA -0.448 55.340 55.803 -0.023 0.000 0.965 701 Q CB 0.791 29.521 28.738 -0.012 0.000 1.074 701 Q HN 0.578 nan 8.270 nan 0.000 0.473 702 A N 1.145 123.924 122.820 -0.070 0.000 2.531 702 A HA 0.139 4.460 4.320 0.001 0.000 0.236 702 A C -0.083 177.462 177.584 -0.066 0.000 1.062 702 A CA 0.018 52.005 52.037 -0.084 0.000 0.760 702 A CB 0.192 19.104 19.000 -0.146 0.000 0.995 702 A HN 0.412 nan 8.150 nan 0.000 0.501 703 L N 2.281 123.476 121.223 -0.047 0.000 2.290 703 L HA 0.331 4.671 4.340 0.001 0.000 0.284 703 L C -0.178 176.673 176.870 -0.033 0.000 1.078 703 L CA -0.596 54.228 54.840 -0.027 0.000 0.815 703 L CB 1.022 43.076 42.059 -0.009 0.000 1.162 703 L HN 0.681 nan 8.230 nan 0.000 0.435 704 L N 4.843 126.052 121.223 -0.023 0.000 2.264 704 L HA 0.403 4.743 4.340 0.001 0.000 0.289 704 L C -0.029 176.839 176.870 -0.002 0.000 1.044 704 L CA 0.010 54.836 54.840 -0.022 0.000 0.807 704 L CB 1.064 43.115 42.059 -0.012 0.000 1.192 704 L HN 0.507 nan 8.230 nan 0.000 0.425 705 R N 5.454 125.950 120.500 -0.006 0.000 2.265 705 R HA 0.540 4.880 4.340 0.001 0.000 0.319 705 R C -1.042 175.255 176.300 -0.005 0.000 1.006 705 R CA -0.634 55.476 56.100 0.016 0.000 0.880 705 R CB 0.684 31.009 30.300 0.041 0.000 1.077 705 R HN 0.608 nan 8.270 nan 0.000 0.454 706 I N 6.795 127.380 120.570 0.025 0.000 2.336 706 I HA 0.268 4.438 4.170 0.001 0.000 0.292 706 I C -0.264 175.887 176.117 0.057 0.000 0.991 706 I CA -0.616 60.699 61.300 0.025 0.000 1.227 706 I CB 1.302 39.323 38.000 0.036 0.000 1.366 706 I HN 0.550 nan 8.210 nan 0.000 0.466 707 L N 5.677 126.929 121.223 0.049 0.000 2.322 707 L HA 0.464 4.804 4.340 0.001 0.000 0.281 707 L C 0.363 177.354 176.870 0.202 0.000 1.014 707 L CA -0.978 53.944 54.840 0.135 0.000 0.815 707 L CB 1.376 43.434 42.059 -0.001 0.000 1.247 707 L HN 0.443 nan 8.230 nan 0.000 0.421 708 K N 1.639 122.153 120.400 0.190 0.000 2.451 708 K HA -0.069 4.252 4.320 0.001 0.000 0.280 708 K C 0.934 177.528 176.600 -0.010 0.000 1.020 708 K CA 0.141 56.485 56.287 0.094 0.000 1.008 708 K CB 0.890 33.433 32.500 0.072 0.000 0.917 708 K HN 0.568 nan 8.250 nan 0.000 0.478 709 E N 1.818 121.924 120.200 -0.158 0.000 2.219 709 E HA -0.229 4.121 4.350 0.001 0.000 0.198 709 E C 1.209 177.402 176.600 -0.680 0.000 0.998 709 E CA 1.973 58.054 56.400 -0.533 0.000 0.818 709 E CB 0.180 29.714 29.700 -0.276 0.000 0.741 709 E HN 0.750 nan 8.360 nan 0.000 0.477 710 T N -2.692 111.671 114.554 -0.318 0.000 3.088 710 T HA 0.039 4.389 4.350 0.001 0.000 0.259 710 T C 1.278 175.890 174.700 -0.146 0.000 1.122 710 T CA 0.566 62.534 62.100 -0.219 0.000 1.095 710 T CB -0.003 68.801 68.868 -0.107 0.000 0.930 710 T HN 0.185 nan 8.240 nan 0.000 0.508 711 E N 0.744 120.906 120.200 -0.063 0.000 2.482 711 E HA 0.199 4.549 4.350 0.001 0.000 0.196 711 E C -0.367 176.450 176.600 0.363 0.000 1.047 711 E CA 0.108 56.627 56.400 0.198 0.000 0.869 711 E CB -0.028 29.969 29.700 0.494 0.000 0.836 711 E HN 0.844 nan 8.360 nan 0.000 0.520 712 F N -0.201 119.845 119.950 0.160 0.000 2.581 712 F HA 0.420 4.947 4.527 0.000 0.000 0.311 712 F C -1.006 174.819 175.800 0.041 0.000 1.113 712 F CA -1.638 56.445 58.000 0.138 0.000 0.935 712 F CB 1.007 40.096 39.000 0.147 0.000 1.232 712 F HN -0.358 nan 8.300 nan 0.000 0.445 713 K N 2.967 123.482 120.400 0.193 0.000 2.213 713 K HA 0.462 4.782 4.320 0.001 0.000 0.270 713 K C -0.873 175.800 176.600 0.121 0.000 1.002 713 K CA -0.743 55.599 56.287 0.092 0.000 0.868 713 K CB 2.025 34.544 32.500 0.030 0.000 1.093 713 K HN 0.781 nan 8.250 nan 0.000 0.454 714 K N 2.309 122.739 120.400 0.049 0.000 2.276 714 K HA 0.148 4.469 4.320 0.001 0.000 0.259 714 K C 0.590 177.195 176.600 0.008 0.000 1.001 714 K CA 0.087 56.358 56.287 -0.026 0.000 0.927 714 K CB 0.557 32.864 32.500 -0.322 0.000 0.969 714 K HN 0.623 nan 8.250 nan 0.000 0.490 715 I N -0.343 120.266 120.570 0.064 0.000 5.080 715 I HA 0.045 4.215 4.170 0.001 0.000 0.356 715 I C -0.425 175.750 176.117 0.096 0.000 1.231 715 I CA -0.079 61.262 61.300 0.068 0.000 1.458 715 I CB 0.800 38.836 38.000 0.059 0.000 1.672 715 I HN 0.562 nan 8.210 nan 0.000 0.568 716 K N 0.764 121.268 120.400 0.173 0.000 2.774 716 K HA 0.354 4.674 4.320 0.001 0.000 0.283 716 K C -1.753 174.979 176.600 0.220 0.000 1.050 716 K CA -0.477 55.902 56.287 0.153 0.000 0.872 716 K CB 2.168 34.716 32.500 0.080 0.000 1.434 716 K HN -0.231 nan 8.250 nan 0.000 0.372 717 V N 5.204 125.177 119.914 0.100 0.000 2.509 717 V HA 0.282 4.403 4.120 0.001 0.000 0.284 717 V C 0.899 176.943 176.094 -0.083 0.000 1.047 717 V CA -0.295 61.946 62.300 -0.099 0.000 0.952 717 V CB 1.353 33.095 31.823 -0.136 0.000 0.988 717 V HN 0.728 nan 8.190 nan 0.000 0.469 718 L N 2.653 123.797 121.223 -0.132 0.000 2.467 718 L HA 0.335 4.675 4.340 0.001 0.000 0.213 718 L C 0.814 177.634 176.870 -0.083 0.000 1.053 718 L CA 0.641 55.436 54.840 -0.076 0.000 0.847 718 L CB 0.678 42.706 42.059 -0.051 0.000 1.075 718 L HN 0.698 nan 8.230 nan 0.000 0.479 719 S N -0.967 114.657 115.700 -0.127 0.000 2.535 719 S HA 0.615 5.086 4.470 0.001 0.000 0.272 719 S C -0.653 173.871 174.600 -0.126 0.000 1.149 719 S CA -0.183 57.960 58.200 -0.095 0.000 0.888 719 S CB 1.666 64.829 63.200 -0.062 0.000 1.110 719 S HN 0.219 nan 8.310 nan 0.000 0.463 720 S N 2.946 118.595 115.700 -0.084 0.000 3.144 720 S HA 0.982 5.452 4.470 0.001 0.000 0.325 720 S C 0.894 175.475 174.600 -0.031 0.000 1.161 720 S CA -0.080 58.073 58.200 -0.078 0.000 0.920 720 S CB 0.164 63.315 63.200 -0.082 0.000 1.340 720 S HN 2.443 nan 8.310 nan 0.000 0.681 721 G N 0.854 109.642 108.800 -0.020 0.000 2.633 721 G HA2 0.208 4.168 3.960 0.001 0.000 0.263 721 G HA3 0.208 4.168 3.960 0.001 0.000 0.263 721 G C 0.846 175.764 174.900 0.030 0.000 1.310 721 G CA 1.363 46.464 45.100 0.003 0.000 0.914 721 G HN 2.367 nan 8.290 nan 0.000 0.569 722 A N -2.402 120.448 122.820 0.051 0.000 5.172 722 A HA -0.251 4.069 4.320 0.001 0.000 0.351 722 A C 1.802 179.493 177.584 0.179 0.000 1.659 722 A CA 3.571 55.672 52.037 0.107 0.000 0.696 722 A CB -1.433 17.624 19.000 0.095 0.000 1.492 722 A HN 2.064 nan 8.150 nan 0.000 0.407 723 F N -0.056 119.882 119.950 -0.020 0.000 2.317 723 F HA 0.440 4.968 4.527 0.001 0.000 0.290 723 F C 1.705 177.497 175.800 -0.014 0.000 1.075 723 F CA 1.809 59.800 58.000 -0.016 0.000 1.380 723 F CB 0.335 39.325 39.000 -0.017 0.000 1.093 723 F HN 0.935 nan 8.300 nan 0.000 0.524 724 G N -1.552 107.307 108.800 0.098 0.000 2.753 724 G HA2 0.461 4.422 3.960 0.001 0.000 0.303 724 G HA3 0.461 4.422 3.960 0.001 0.000 0.303 724 G C -1.459 173.432 174.900 -0.014 0.000 1.242 724 G CA -0.418 44.694 45.100 0.020 0.000 0.810 724 G HN -0.108 nan 8.290 nan 0.000 0.515 725 T N -0.088 114.442 114.554 -0.040 0.000 2.861 725 T HA 0.617 4.968 4.350 0.001 0.000 0.287 725 T C -0.919 173.672 174.700 -0.180 0.000 1.003 725 T CA -0.406 61.598 62.100 -0.160 0.000 0.977 725 T CB 1.993 70.729 68.868 -0.220 0.000 0.996 725 T HN 0.531 nan 8.240 nan 0.000 0.448 726 V N 3.270 123.027 119.914 -0.262 0.000 2.409 726 V HA 0.466 4.586 4.120 0.001 0.000 0.291 726 V C -1.244 174.669 176.094 -0.301 0.000 1.020 726 V CA -0.961 61.232 62.300 -0.178 0.000 0.848 726 V CB 0.629 32.401 31.823 -0.084 0.000 0.990 726 V HN 0.819 nan 8.190 nan 0.000 0.430 727 Y N 2.418 122.716 120.300 -0.003 0.000 2.457 727 Y HA 0.505 5.055 4.550 0.000 0.000 0.333 727 Y C 0.439 176.335 175.900 -0.006 0.000 1.119 727 Y CA -0.848 57.254 58.100 0.003 0.000 1.143 727 Y CB 1.358 39.830 38.460 0.021 0.000 1.230 727 Y HN 0.537 nan 8.280 nan 0.000 0.469 728 K N 1.344 121.844 120.400 0.167 0.000 2.249 728 K HA 0.655 4.975 4.320 0.001 0.000 0.280 728 K C -0.243 176.427 176.600 0.116 0.000 1.033 728 K CA -0.129 56.217 56.287 0.097 0.000 0.946 728 K CB 0.433 32.968 32.500 0.057 0.000 1.005 728 K HN 0.923 nan 8.250 nan 0.000 0.469 729 G N 2.748 111.598 108.800 0.083 0.000 2.687 729 G HA2 0.506 4.466 3.960 0.001 0.000 0.291 729 G HA3 0.506 4.466 3.960 0.001 0.000 0.291 729 G C -1.728 173.229 174.900 0.095 0.000 1.420 729 G CA -0.934 44.224 45.100 0.096 0.000 0.796 729 G HN 0.533 nan 8.290 nan 0.000 0.485 730 L N -0.324 120.977 121.223 0.129 0.000 2.346 730 L HA 0.624 4.964 4.340 0.001 0.000 0.274 730 L C -1.318 175.708 176.870 0.260 0.000 1.007 730 L CA -0.823 54.101 54.840 0.139 0.000 0.818 730 L CB 2.575 44.683 42.059 0.083 0.000 1.284 730 L HN 0.630 nan 8.230 nan 0.000 0.424 731 W N 5.121 126.429 121.300 0.013 0.000 2.532 731 W HA 0.635 5.296 4.660 0.001 0.000 0.321 731 W C -1.440 175.062 176.519 -0.029 0.000 1.037 731 W CA -1.079 56.288 57.345 0.035 0.000 1.220 731 W CB 1.038 30.474 29.460 -0.040 0.000 1.361 731 W HN 0.181 nan 8.180 nan 0.000 0.468 732 I N 9.331 129.770 120.570 -0.218 0.000 2.405 732 I HA 0.251 4.422 4.170 0.001 0.000 0.280 732 I C -1.888 173.852 176.117 -0.630 0.000 1.027 732 I CA -2.167 58.883 61.300 -0.415 0.000 1.161 732 I CB 1.348 39.249 38.000 -0.165 0.000 1.300 732 I HN 0.137 nan 8.210 nan 0.000 0.463 733 P HA 0.015 nan 4.420 nan 0.000 0.267 733 P C 0.707 177.852 177.300 -0.257 0.000 1.209 733 P CA 0.095 62.780 63.100 -0.691 0.000 0.763 733 P CB 0.508 31.714 31.700 -0.824 0.000 0.816 734 E N 3.765 123.917 120.200 -0.079 0.000 3.220 734 E HA -0.286 4.065 4.350 0.001 0.000 0.340 734 E C 0.305 176.876 176.600 -0.049 0.000 1.110 734 E CA 2.353 58.738 56.400 -0.026 0.000 1.358 734 E CB -1.852 27.857 29.700 0.016 0.000 1.382 734 E HN 0.502 nan 8.360 nan 0.000 0.404 735 G N 0.657 109.434 108.800 -0.038 0.000 3.205 735 G HA2 0.443 4.404 3.960 0.001 0.000 0.343 735 G HA3 0.443 4.404 3.960 0.001 0.000 0.343 735 G C 0.090 174.964 174.900 -0.042 0.000 1.305 735 G CA 0.023 45.100 45.100 -0.038 0.000 1.120 735 G HN 0.361 nan 8.290 nan 0.000 0.472 736 E N 1.025 121.182 120.200 -0.071 0.000 2.633 736 E HA 0.089 4.440 4.350 0.001 0.000 0.222 736 E C 0.627 177.188 176.600 -0.065 0.000 0.899 736 E CA -0.271 56.093 56.400 -0.060 0.000 1.292 736 E CB 0.583 30.240 29.700 -0.072 0.000 1.257 736 E HN 0.544 nan 8.360 nan 0.000 0.626 737 K N 1.167 121.518 120.400 -0.082 0.000 3.125 737 K HA -0.152 4.168 4.320 0.001 0.000 0.268 737 K C -0.949 175.603 176.600 -0.079 0.000 1.078 737 K CA 0.658 56.904 56.287 -0.068 0.000 0.775 737 K CB -1.459 31.017 32.500 -0.040 0.000 1.253 737 K HN 0.135 nan 8.250 nan 0.000 0.486 738 V N -2.302 117.531 119.914 -0.135 0.000 2.925 738 V HA 0.691 4.811 4.120 0.001 0.000 0.311 738 V C -0.885 175.082 176.094 -0.212 0.000 1.104 738 V CA -1.002 61.204 62.300 -0.157 0.000 0.954 738 V CB 2.014 33.732 31.823 -0.176 0.000 1.022 738 V HN 0.161 nan 8.190 nan 0.000 0.427 739 K N 4.630 124.938 120.400 -0.153 0.000 2.376 739 K HA 0.713 5.034 4.320 0.001 0.000 0.257 739 K C -1.391 175.147 176.600 -0.104 0.000 0.939 739 K CA -0.537 55.673 56.287 -0.129 0.000 0.809 739 K CB 2.517 34.981 32.500 -0.060 0.000 1.121 739 K HN 0.732 nan 8.250 nan 0.000 0.425 740 I N 4.489 125.007 120.570 -0.087 0.000 2.382 740 I HA 0.268 4.439 4.170 0.001 0.000 0.286 740 I C -2.386 173.772 176.117 0.070 0.000 1.002 740 I CA -2.660 58.631 61.300 -0.016 0.000 1.135 740 I CB 1.843 39.827 38.000 -0.026 0.000 1.288 740 I HN 0.238 nan 8.210 nan 0.000 0.448 741 P HA 0.144 nan 4.420 nan 0.000 0.271 741 P C -0.858 176.468 177.300 0.043 0.000 1.220 741 P CA -0.089 63.036 63.100 0.043 0.000 0.768 741 P CB 0.817 32.530 31.700 0.021 0.000 0.848 742 V N -0.165 119.768 119.914 0.032 0.000 3.159 742 V HA 0.940 5.061 4.120 0.001 0.000 0.308 742 V C -1.021 175.062 176.094 -0.018 0.000 1.190 742 V CA -1.556 60.738 62.300 -0.009 0.000 1.037 742 V CB 1.831 33.618 31.823 -0.060 0.000 1.060 742 V HN 0.533 nan 8.190 nan 0.000 0.437 743 A N 2.515 125.310 122.820 -0.042 0.000 2.337 743 A HA 0.951 5.272 4.320 0.001 0.000 0.329 743 A C -0.728 176.818 177.584 -0.064 0.000 1.146 743 A CA -0.746 51.276 52.037 -0.025 0.000 0.800 743 A CB 1.014 20.002 19.000 -0.019 0.000 1.220 743 A HN 0.984 nan 8.150 nan 0.000 0.472 744 I N 1.556 122.121 120.570 -0.008 0.000 2.439 744 I HA 0.298 4.468 4.170 0.001 0.000 0.283 744 I C -0.073 176.080 176.117 0.061 0.000 1.023 744 I CA -0.229 61.056 61.300 -0.025 0.000 1.100 744 I CB 1.983 39.989 38.000 0.010 0.000 1.238 744 I HN 0.708 nan 8.210 nan 0.000 0.445 745 K N 6.812 127.219 120.400 0.011 0.000 2.356 745 K HA 0.242 4.563 4.320 0.001 0.000 0.243 745 K C -0.242 176.391 176.600 0.055 0.000 1.072 745 K CA -0.361 55.947 56.287 0.034 0.000 1.014 745 K CB 0.559 33.068 32.500 0.015 0.000 1.523 745 K HN 0.538 nan 8.250 nan 0.000 0.455 746 E N 5.114 125.378 120.200 0.107 0.000 2.089 746 E HA 0.091 4.441 4.350 0.001 0.000 0.284 746 E C -0.719 175.927 176.600 0.077 0.000 1.023 746 E CA -0.673 55.791 56.400 0.107 0.000 0.819 746 E CB 0.644 30.447 29.700 0.171 0.000 1.076 746 E HN 0.480 nan 8.360 nan 0.000 0.396 747 L N 3.998 125.249 121.223 0.046 0.000 2.476 747 L HA 0.162 4.503 4.340 0.001 0.000 0.264 747 L C 0.796 177.650 176.870 -0.026 0.000 1.224 747 L CA 0.349 55.196 54.840 0.012 0.000 0.821 747 L CB 0.448 42.512 42.059 0.008 0.000 1.101 747 L HN 0.616 nan 8.230 nan 0.000 0.488 748 R N 1.679 122.128 120.500 -0.086 0.000 2.478 748 R HA -0.169 4.171 4.340 0.001 0.000 0.277 748 R C 0.895 177.151 176.300 -0.073 0.000 0.913 748 R CA 0.105 56.144 56.100 -0.101 0.000 1.125 748 R CB 0.325 30.505 30.300 -0.199 0.000 0.863 748 R HN 0.611 nan 8.270 nan 0.000 0.426 749 E N 2.782 122.958 120.200 -0.040 0.000 2.187 749 E HA -0.171 4.179 4.350 0.001 0.000 0.199 749 E C 0.280 176.856 176.600 -0.041 0.000 1.004 749 E CA 1.474 57.858 56.400 -0.026 0.000 0.813 749 E CB -0.346 29.348 29.700 -0.011 0.000 0.736 749 E HN 0.665 nan 8.360 nan 0.000 0.468 750 A N 1.192 123.974 122.820 -0.064 0.000 2.553 750 A HA 0.014 4.335 4.320 0.001 0.000 0.258 750 A C 0.657 178.198 177.584 -0.071 0.000 1.069 750 A CA 0.629 52.624 52.037 -0.071 0.000 0.767 750 A CB -0.112 18.829 19.000 -0.098 0.000 0.997 750 A HN 0.027 nan 8.150 nan 0.000 0.512 751 T N 2.354 116.881 114.554 -0.046 0.000 3.264 751 T HA 0.156 4.507 4.350 0.001 0.000 0.257 751 T C 0.812 175.495 174.700 -0.029 0.000 0.976 751 T CA 0.503 62.583 62.100 -0.033 0.000 0.908 751 T CB -0.732 68.125 68.868 -0.018 0.000 1.082 751 T HN 0.962 nan 8.240 nan 0.000 0.567 752 S N 2.246 117.922 115.700 -0.040 0.000 2.571 752 S HA 0.083 4.554 4.470 0.001 0.000 0.297 752 S C -1.329 173.265 174.600 -0.010 0.000 1.234 752 S CA -0.974 57.211 58.200 -0.025 0.000 1.120 752 S CB 0.751 63.932 63.200 -0.032 0.000 0.923 752 S HN 0.037 nan 8.310 nan 0.000 0.504 753 P HA -0.267 nan 4.420 nan 0.000 0.225 753 P C 1.455 178.765 177.300 0.017 0.000 1.154 753 P CA 1.691 64.795 63.100 0.007 0.000 0.885 753 P CB -0.001 31.702 31.700 0.005 0.000 0.785 754 K N 0.017 120.431 120.400 0.024 0.000 2.044 754 K HA -0.157 4.163 4.320 0.001 0.000 0.210 754 K C 1.959 178.604 176.600 0.075 0.000 1.049 754 K CA 2.148 58.463 56.287 0.046 0.000 0.927 754 K CB -1.293 31.242 32.500 0.058 0.000 0.713 754 K HN 0.073 nan 8.250 nan 0.000 0.443 755 A N 0.872 123.736 122.820 0.073 0.000 1.898 755 A HA -0.146 4.174 4.320 0.001 0.000 0.216 755 A C 1.995 179.627 177.584 0.080 0.000 1.181 755 A CA 1.726 53.829 52.037 0.110 0.000 0.620 755 A CB -0.696 18.305 19.000 0.002 0.000 0.819 755 A HN 0.509 nan 8.150 nan 0.000 0.442 756 N N -0.076 118.649 118.700 0.041 0.000 2.149 756 N HA -0.193 4.548 4.740 0.001 0.000 0.188 756 N C 1.818 177.349 175.510 0.035 0.000 1.019 756 N CA 1.511 54.581 53.050 0.033 0.000 0.857 756 N CB -0.182 38.316 38.487 0.019 0.000 0.997 756 N HN 0.537 nan 8.380 nan 0.000 0.426 757 K N 2.098 122.517 120.400 0.032 0.000 2.211 757 K HA -0.109 4.211 4.320 0.001 0.000 0.203 757 K C 1.166 177.782 176.600 0.026 0.000 1.050 757 K CA 1.197 57.497 56.287 0.021 0.000 0.945 757 K CB 0.106 32.613 32.500 0.011 0.000 0.732 757 K HN 0.223 nan 8.250 nan 0.000 0.451 758 E N 0.532 120.760 120.200 0.048 0.000 2.112 758 E HA -0.048 4.302 4.350 0.001 0.000 0.190 758 E C 1.975 178.605 176.600 0.049 0.000 0.979 758 E CA 0.801 57.228 56.400 0.045 0.000 0.814 758 E CB -0.066 29.674 29.700 0.068 0.000 0.762 758 E HN 0.294 nan 8.360 nan 0.000 0.460 759 I N 0.563 121.171 120.570 0.063 0.000 2.439 759 I HA -0.202 3.969 4.170 0.001 0.000 0.251 759 I C 1.650 177.796 176.117 0.049 0.000 1.139 759 I CA 0.875 62.209 61.300 0.058 0.000 1.438 759 I CB 0.241 38.277 38.000 0.061 0.000 1.085 759 I HN 0.074 nan 8.210 nan 0.000 0.427 760 L N 0.168 121.419 121.223 0.046 0.000 2.156 760 L HA -0.143 4.197 4.340 0.001 0.000 0.208 760 L C 1.955 178.870 176.870 0.076 0.000 1.095 760 L CA 0.793 55.664 54.840 0.053 0.000 0.770 760 L CB -0.697 41.386 42.059 0.040 0.000 0.914 760 L HN 0.184 nan 8.230 nan 0.000 0.439 761 D N 0.163 120.594 120.400 0.052 0.000 2.117 761 D HA -0.189 4.451 4.640 0.001 0.000 0.197 761 D C 2.101 178.467 176.300 0.109 0.000 0.987 761 D CA 1.086 55.121 54.000 0.058 0.000 0.829 761 D CB 0.006 40.812 40.800 0.010 0.000 0.961 761 D HN 0.318 nan 8.370 nan 0.000 0.460 762 E N 0.273 120.524 120.200 0.085 0.000 2.038 762 E HA -0.175 4.175 4.350 0.001 0.000 0.195 762 E C 2.091 178.739 176.600 0.081 0.000 1.000 762 E CA 1.064 57.523 56.400 0.099 0.000 0.803 762 E CB -0.078 29.671 29.700 0.082 0.000 0.750 762 E HN 0.201 nan 8.360 nan 0.000 0.448 763 A N 0.616 123.474 122.820 0.064 0.000 1.908 763 A HA -0.237 4.083 4.320 0.001 0.000 0.218 763 A C 2.027 179.627 177.584 0.027 0.000 1.181 763 A CA 1.604 53.658 52.037 0.028 0.000 0.627 763 A CB -0.852 18.163 19.000 0.026 0.000 0.818 763 A HN 0.460 nan 8.150 nan 0.000 0.445 764 Y N 0.658 120.941 120.300 -0.029 0.000 2.145 764 Y HA -0.193 4.358 4.550 0.001 0.000 0.286 764 Y C 2.323 178.190 175.900 -0.056 0.000 1.145 764 Y CA 2.094 60.174 58.100 -0.033 0.000 1.148 764 Y CB -0.324 38.123 38.460 -0.021 0.000 0.981 764 Y HN 0.071 nan 8.280 nan 0.000 0.507 765 V N 0.483 120.457 119.914 0.100 0.000 2.307 765 V HA -0.344 3.776 4.120 0.001 0.000 0.245 765 V C 2.395 178.327 176.094 -0.271 0.000 1.045 765 V CA 2.288 64.557 62.300 -0.052 0.000 1.024 765 V CB -0.632 31.210 31.823 0.031 0.000 0.651 765 V HN 0.468 nan 8.190 nan 0.000 0.449 766 M N -0.223 119.235 119.600 -0.237 0.000 2.254 766 M HA -0.064 4.416 4.480 0.001 0.000 0.265 766 M C 2.330 178.508 176.300 -0.204 0.000 1.066 766 M CA 1.672 56.805 55.300 -0.279 0.000 1.123 766 M CB -0.495 32.023 32.600 -0.137 0.000 1.388 766 M HN 0.411 nan 8.290 nan 0.000 0.425 767 A N -0.276 122.436 122.820 -0.179 0.000 2.019 767 A HA -0.100 4.220 4.320 0.001 0.000 0.219 767 A C 2.089 179.558 177.584 -0.192 0.000 1.164 767 A CA 1.789 53.725 52.037 -0.169 0.000 0.644 767 A CB -0.491 18.409 19.000 -0.168 0.000 0.805 767 A HN 0.466 nan 8.150 nan 0.000 0.449 768 S N -0.964 114.584 115.700 -0.253 0.000 2.575 768 S HA 0.270 4.740 4.470 0.001 0.000 0.215 768 S C 0.470 175.002 174.600 -0.112 0.000 0.966 768 S CA 0.319 58.386 58.200 -0.220 0.000 0.911 768 S CB -0.289 62.725 63.200 -0.309 0.000 0.780 768 S HN 0.614 nan 8.310 nan 0.000 0.514 769 V N -0.117 119.731 119.914 -0.109 0.000 2.667 769 V HA 0.816 4.937 4.120 0.001 0.000 0.308 769 V C -1.181 174.902 176.094 -0.018 0.000 1.048 769 V CA -0.927 61.389 62.300 0.026 0.000 0.928 769 V CB 1.907 33.703 31.823 -0.044 0.000 1.004 769 V HN 0.004 nan 8.190 nan 0.000 0.444 770 D N 2.781 123.175 120.400 -0.011 0.000 2.319 770 D HA 0.366 5.007 4.640 0.001 0.000 0.237 770 D C -1.346 174.675 176.300 -0.465 0.000 1.353 770 D CA -0.043 53.859 54.000 -0.163 0.000 0.992 770 D CB 0.836 41.602 40.800 -0.057 0.000 1.368 770 D HN 0.900 nan 8.370 nan 0.000 0.564 771 N N 3.733 122.128 118.700 -0.508 0.000 2.446 771 N HA 0.229 4.969 4.740 0.001 0.000 0.272 771 N C -2.335 172.987 175.510 -0.312 0.000 1.127 771 N CA -1.379 51.312 53.050 -0.597 0.000 0.896 771 N CB 2.475 40.260 38.487 -1.170 0.000 1.658 771 N HN -0.042 nan 8.380 nan 0.000 0.483 772 P HA -0.065 nan 4.420 nan 0.000 0.220 772 P C 0.033 177.118 177.300 -0.359 0.000 1.144 772 P CA 1.293 64.208 63.100 -0.308 0.000 0.800 772 P CB 0.020 31.454 31.700 -0.443 0.000 0.772 773 H N -2.124 116.964 119.070 0.030 0.000 2.469 773 H HA 0.358 4.915 4.556 0.001 0.000 0.286 773 H C -0.199 175.169 175.328 0.067 0.000 1.106 773 H CA -0.110 55.988 56.048 0.083 0.000 1.055 773 H CB 0.514 30.312 29.762 0.060 0.000 1.618 773 H HN -0.036 nan 8.280 nan 0.000 0.559 774 V N 1.000 120.962 119.914 0.079 0.000 2.709 774 V HA 0.055 4.175 4.120 0.001 0.000 0.308 774 V C 0.504 176.649 176.094 0.084 0.000 1.062 774 V CA -1.064 61.320 62.300 0.141 0.000 0.901 774 V CB 2.686 34.579 31.823 0.117 0.000 1.003 774 V HN 0.425 nan 8.190 nan 0.000 0.425 775 C N 4.765 124.166 119.300 0.168 0.000 2.465 775 C HA 0.153 4.613 4.460 0.001 0.000 0.402 775 C C 0.949 175.957 174.990 0.029 0.000 1.448 775 C CA 0.080 59.162 59.018 0.107 0.000 1.589 775 C CB -0.524 27.332 27.740 0.192 0.000 2.535 775 C HN 0.931 nan 8.230 nan 0.000 0.600 776 R N 4.614 125.111 120.500 -0.004 0.000 2.216 776 R HA 0.493 4.833 4.340 0.001 0.000 0.332 776 R C -0.592 175.692 176.300 -0.027 0.000 1.056 776 R CA -0.358 55.728 56.100 -0.023 0.000 0.901 776 R CB 0.270 30.563 30.300 -0.012 0.000 1.039 776 R HN 0.735 nan 8.270 nan 0.000 0.456 777 L N 5.794 126.988 121.223 -0.049 0.000 2.418 777 L HA 0.186 4.526 4.340 0.001 0.000 0.274 777 L C -0.004 176.820 176.870 -0.076 0.000 1.135 777 L CA 0.503 55.300 54.840 -0.070 0.000 0.870 777 L CB 0.647 42.657 42.059 -0.081 0.000 1.154 777 L HN 0.914 nan 8.230 nan 0.000 0.462 778 L N 4.759 125.902 121.223 -0.134 0.000 2.202 778 L HA 0.459 4.800 4.340 0.001 0.000 0.205 778 L C 1.125 177.842 176.870 -0.255 0.000 1.083 778 L CA 0.810 55.546 54.840 -0.174 0.000 0.790 778 L CB -0.413 41.458 42.059 -0.315 0.000 0.942 778 L HN 0.872 nan 8.230 nan 0.000 0.452 779 G N -0.585 108.039 108.800 -0.294 0.000 2.321 779 G HA2 0.368 4.329 3.960 0.001 0.000 0.296 779 G HA3 0.368 4.329 3.960 0.001 0.000 0.296 779 G C -1.834 172.937 174.900 -0.215 0.000 1.287 779 G CA -0.437 44.525 45.100 -0.230 0.000 0.846 779 G HN 0.022 nan 8.290 nan 0.000 0.508 780 I N -2.557 117.930 120.570 -0.139 0.000 2.693 780 I HA 0.821 4.991 4.170 0.001 0.000 0.303 780 I C -0.495 175.586 176.117 -0.060 0.000 1.025 780 I CA -1.151 60.089 61.300 -0.101 0.000 1.086 780 I CB 2.178 40.151 38.000 -0.045 0.000 1.268 780 I HN 0.631 nan 8.210 nan 0.000 0.440 781 C N 5.928 125.215 119.300 -0.022 0.000 2.345 781 C HA 0.538 4.998 4.460 0.001 0.000 0.323 781 C C 0.366 175.392 174.990 0.059 0.000 1.276 781 C CA -0.586 58.476 59.018 0.074 0.000 1.543 781 C CB 0.506 28.387 27.740 0.236 0.000 2.211 781 C HN 0.825 nan 8.230 nan 0.000 0.493 782 L N 6.797 128.051 121.223 0.052 0.000 2.923 782 L HA 0.214 4.555 4.340 0.001 0.000 0.231 782 L C 1.192 178.081 176.870 0.032 0.000 1.300 782 L CA -0.023 54.839 54.840 0.036 0.000 1.184 782 L CB -0.641 41.435 42.059 0.028 0.000 1.511 782 L HN 0.877 nan 8.230 nan 0.000 0.448 783 T N -4.454 110.123 114.554 0.038 0.000 2.865 783 T HA 0.167 4.517 4.350 0.001 0.000 0.302 783 T C 1.512 176.223 174.700 0.019 0.000 1.078 783 T CA -0.369 61.746 62.100 0.025 0.000 0.942 783 T CB 0.876 69.762 68.868 0.030 0.000 1.387 783 T HN 0.190 nan 8.240 nan 0.000 0.557 784 S N -0.006 115.701 115.700 0.012 0.000 2.392 784 S HA -0.050 4.420 4.470 0.001 0.000 0.232 784 S C 1.085 175.691 174.600 0.009 0.000 1.041 784 S CA 1.506 59.710 58.200 0.007 0.000 1.026 784 S CB -0.466 62.735 63.200 0.002 0.000 0.845 784 S HN 0.830 nan 8.310 nan 0.000 0.465 785 T N 1.106 115.669 114.554 0.015 0.000 2.908 785 T HA 0.499 4.849 4.350 0.001 0.000 0.290 785 T C -0.657 174.060 174.700 0.028 0.000 1.034 785 T CA -0.620 61.490 62.100 0.016 0.000 1.010 785 T CB 1.577 70.452 68.868 0.011 0.000 1.068 785 T HN -0.100 nan 8.240 nan 0.000 0.481 786 V N 4.546 124.476 119.914 0.026 0.000 2.470 786 V HA 0.249 4.370 4.120 0.001 0.000 0.276 786 V C 0.349 176.461 176.094 0.029 0.000 1.040 786 V CA -0.280 62.036 62.300 0.027 0.000 1.008 786 V CB 0.679 32.516 31.823 0.023 0.000 0.990 786 V HN 0.782 nan 8.190 nan 0.000 0.477 787 Q N 3.673 123.490 119.800 0.029 0.000 2.256 787 Q HA 0.524 4.865 4.340 0.001 0.000 0.254 787 Q C -0.822 175.148 176.000 -0.049 0.000 0.916 787 Q CA -0.745 55.064 55.803 0.010 0.000 0.932 787 Q CB 2.230 30.991 28.738 0.038 0.000 1.207 787 Q HN 0.588 nan 8.270 nan 0.000 0.426 788 L N 3.789 124.979 121.223 -0.056 0.000 2.272 788 L HA 0.411 4.752 4.340 0.001 0.000 0.289 788 L C -1.283 175.491 176.870 -0.159 0.000 1.032 788 L CA -0.174 54.613 54.840 -0.088 0.000 0.810 788 L CB 0.904 42.941 42.059 -0.036 0.000 1.205 788 L HN 0.535 nan 8.230 nan 0.000 0.422 789 I N 4.670 125.092 120.570 -0.247 0.000 2.354 789 I HA 0.413 4.583 4.170 0.001 0.000 0.286 789 I C 0.239 176.205 176.117 -0.251 0.000 1.007 789 I CA 0.011 61.104 61.300 -0.345 0.000 1.167 789 I CB 1.544 39.161 38.000 -0.637 0.000 1.320 789 I HN 0.698 nan 8.210 nan 0.000 0.458 790 T N 1.663 116.118 114.554 -0.165 0.000 2.940 790 T HA 0.418 4.768 4.350 0.001 0.000 0.288 790 T C -0.301 174.358 174.700 -0.069 0.000 1.045 790 T CA -0.927 61.116 62.100 -0.095 0.000 1.018 790 T CB 1.422 70.263 68.868 -0.046 0.000 1.151 790 T HN 0.530 nan 8.240 nan 0.000 0.529 791 Q N 0.882 120.663 119.800 -0.032 0.000 2.274 791 Q HA 0.167 4.507 4.340 0.001 0.000 0.280 791 Q C -0.488 175.502 176.000 -0.017 0.000 1.047 791 Q CA -0.638 55.158 55.803 -0.010 0.000 0.907 791 Q CB 0.287 29.021 28.738 -0.006 0.000 1.171 791 Q HN 0.651 nan 8.270 nan 0.000 0.381 792 L N 5.179 126.396 121.223 -0.010 0.000 2.559 792 L HA 0.024 4.364 4.340 0.001 0.000 0.274 792 L C -0.600 176.261 176.870 -0.015 0.000 1.205 792 L CA 1.026 55.859 54.840 -0.012 0.000 0.907 792 L CB 0.523 42.578 42.059 -0.007 0.000 1.153 792 L HN 0.718 nan 8.230 nan 0.000 0.490 793 M N 7.934 127.525 119.600 -0.015 0.000 2.268 793 M HA 0.278 4.759 4.480 0.001 0.000 0.340 793 M C -1.711 174.588 176.300 -0.001 0.000 1.099 793 M CA -1.870 53.427 55.300 -0.005 0.000 1.053 793 M CB 0.677 33.270 32.600 -0.011 0.000 1.284 793 M HN 0.363 nan 8.290 nan 0.000 0.410 794 P HA -0.091 nan 4.420 nan 0.000 0.218 794 P C 0.845 177.977 177.300 -0.280 0.000 1.148 794 P CA 1.506 64.490 63.100 -0.193 0.000 0.822 794 P CB 0.009 31.514 31.700 -0.326 0.000 0.784 795 F N -1.224 118.734 119.950 0.013 0.000 2.773 795 F HA 0.315 4.842 4.527 0.001 0.000 0.304 795 F C 1.827 177.670 175.800 0.073 0.000 1.129 795 F CA 0.601 58.641 58.000 0.066 0.000 1.378 795 F CB -0.716 38.275 39.000 -0.016 0.000 1.095 795 F HN -0.014 nan 8.300 nan 0.000 0.565 796 G N -0.066 108.806 108.800 0.121 0.000 2.598 796 G HA2 -0.329 3.631 3.960 0.001 0.000 0.244 796 G HA3 -0.329 3.631 3.960 0.001 0.000 0.244 796 G C -0.270 174.658 174.900 0.048 0.000 1.302 796 G CA -0.776 44.371 45.100 0.078 0.000 0.903 796 G HN 0.413 nan 8.290 nan 0.000 0.575 797 C N -0.120 119.202 119.300 0.036 0.000 2.644 797 C HA 0.517 4.977 4.460 0.001 0.000 0.417 797 C C 2.317 177.309 174.990 0.005 0.000 1.304 797 C CA 0.311 59.328 59.018 -0.000 0.000 2.035 797 C CB 0.173 27.914 27.740 0.003 0.000 2.673 797 C HN 1.267 nan 8.230 nan 0.000 0.602 798 L N 4.840 126.015 121.223 -0.081 0.000 2.131 798 L HA 0.005 4.345 4.340 0.001 0.000 0.210 798 L C 1.894 178.759 176.870 -0.010 0.000 1.092 798 L CA 1.718 56.470 54.840 -0.147 0.000 0.759 798 L CB -1.035 40.840 42.059 -0.307 0.000 0.903 798 L HN 0.877 nan 8.230 nan 0.000 0.435 799 L N -0.532 120.705 121.223 0.023 0.000 2.017 799 L HA -0.194 4.146 4.340 0.001 0.000 0.208 799 L C 1.983 178.912 176.870 0.098 0.000 1.073 799 L CA 1.929 56.813 54.840 0.075 0.000 0.745 799 L CB -0.886 41.218 42.059 0.075 0.000 0.894 799 L HN 0.288 nan 8.230 nan 0.000 0.432 800 D N -1.912 118.543 120.400 0.093 0.000 2.183 800 D HA -0.208 4.432 4.640 0.001 0.000 0.203 800 D C 1.934 178.309 176.300 0.125 0.000 0.969 800 D CA 1.228 55.281 54.000 0.089 0.000 0.842 800 D CB -0.175 40.671 40.800 0.077 0.000 0.957 800 D HN 0.485 nan 8.370 nan 0.000 0.484 801 Y N 1.559 121.891 120.300 0.054 0.000 2.220 801 Y HA -0.184 4.366 4.550 0.001 0.000 0.291 801 Y C 2.255 178.263 175.900 0.180 0.000 1.129 801 Y CA 1.275 59.457 58.100 0.136 0.000 1.161 801 Y CB -0.153 38.346 38.460 0.065 0.000 0.997 801 Y HN -0.089 nan 8.280 nan 0.000 0.522 802 V N -0.866 119.212 119.914 0.273 0.000 2.343 802 V HA -0.232 3.889 4.120 0.001 0.000 0.247 802 V C 2.235 178.442 176.094 0.188 0.000 1.051 802 V CA 2.028 64.503 62.300 0.291 0.000 1.036 802 V CB -0.900 31.117 31.823 0.324 0.000 0.654 802 V HN 0.289 nan 8.190 nan 0.000 0.451 803 R N 0.584 121.154 120.500 0.118 0.000 2.105 803 R HA -0.205 4.135 4.340 0.001 0.000 0.239 803 R C 2.498 178.778 176.300 -0.035 0.000 1.135 803 R CA 2.199 58.334 56.100 0.059 0.000 0.967 803 R CB -0.333 29.997 30.300 0.050 0.000 0.861 803 R HN 0.830 nan 8.270 nan 0.000 0.442 804 E N -0.592 119.538 120.200 -0.118 0.000 2.170 804 E HA -0.114 4.237 4.350 0.001 0.000 0.191 804 E C 0.831 177.169 176.600 -0.436 0.000 0.981 804 E CA 0.841 57.057 56.400 -0.307 0.000 0.830 804 E CB 0.312 29.753 29.700 -0.431 0.000 0.775 804 E HN 0.435 nan 8.360 nan 0.000 0.470 805 H N -0.184 118.759 119.070 -0.212 0.000 2.528 805 H HA 0.228 4.785 4.556 0.001 0.000 0.282 805 H C 0.894 176.137 175.328 -0.143 0.000 1.097 805 H CA -0.103 55.806 56.048 -0.232 0.000 1.121 805 H CB 0.545 30.046 29.762 -0.435 0.000 1.590 805 H HN 0.120 nan 8.280 nan 0.000 0.553 806 K N 0.717 121.081 120.400 -0.061 0.000 2.128 806 K HA -0.237 4.083 4.320 0.001 0.000 0.220 806 K C 0.674 177.051 176.600 -0.371 0.000 1.049 806 K CA 2.241 58.345 56.287 -0.305 0.000 0.948 806 K CB 0.040 32.304 32.500 -0.393 0.000 0.742 806 K HN 0.256 nan 8.250 nan 0.000 0.465 807 D N -0.818 119.455 120.400 -0.212 0.000 2.340 807 D HA -0.000 4.640 4.640 0.001 0.000 0.220 807 D C 0.569 176.811 176.300 -0.096 0.000 1.039 807 D CA 0.604 54.499 54.000 -0.175 0.000 0.866 807 D CB 0.079 40.801 40.800 -0.130 0.000 0.913 807 D HN 0.227 nan 8.370 nan 0.000 0.523 808 N N -0.564 118.099 118.700 -0.061 0.000 2.171 808 N HA 0.226 4.966 4.740 0.001 0.000 0.212 808 N C -0.326 175.151 175.510 -0.055 0.000 1.184 808 N CA -0.079 52.942 53.050 -0.049 0.000 0.888 808 N CB 1.344 39.805 38.487 -0.043 0.000 1.038 808 N HN 0.004 nan 8.380 nan 0.000 0.517 809 I N 1.020 121.603 120.570 0.022 0.000 2.297 809 I HA 0.330 4.501 4.170 0.001 0.000 0.291 809 I C 0.921 177.103 176.117 0.108 0.000 1.033 809 I CA -0.686 60.664 61.300 0.084 0.000 1.253 809 I CB 1.049 39.247 38.000 0.331 0.000 1.396 809 I HN -0.008 nan 8.210 nan 0.000 0.476 810 G N 2.948 111.777 108.800 0.048 0.000 2.502 810 G HA2 0.250 4.210 3.960 0.001 0.000 0.305 810 G HA3 0.250 4.210 3.960 0.001 0.000 0.305 810 G C 1.003 175.944 174.900 0.067 0.000 1.190 810 G CA -0.082 45.072 45.100 0.090 0.000 0.933 810 G HN 0.674 nan 8.290 nan 0.000 0.503 811 S N -0.410 115.321 115.700 0.052 0.000 2.387 811 S HA -0.284 4.186 4.470 0.001 0.000 0.230 811 S C 2.084 176.664 174.600 -0.034 0.000 1.035 811 S CA 1.958 60.169 58.200 0.019 0.000 1.014 811 S CB -0.445 62.781 63.200 0.042 0.000 0.836 811 S HN 0.560 nan 8.310 nan 0.000 0.466 812 Q N 0.594 120.373 119.800 -0.035 0.000 2.096 812 Q HA -0.096 4.245 4.340 0.001 0.000 0.204 812 Q C 1.738 177.542 176.000 -0.327 0.000 0.982 812 Q CA 1.977 57.696 55.803 -0.140 0.000 0.850 812 Q CB -0.696 27.956 28.738 -0.142 0.000 0.901 812 Q HN 0.801 nan 8.270 nan 0.000 0.422 813 Y N -0.571 119.473 120.300 -0.428 0.000 2.220 813 Y HA -0.097 4.454 4.550 0.001 0.000 0.291 813 Y C 1.979 177.106 175.900 -1.288 0.000 1.129 813 Y CA 1.005 58.571 58.100 -0.889 0.000 1.161 813 Y CB -0.058 37.857 38.460 -0.909 0.000 0.997 813 Y HN 0.067 nan 8.280 nan 0.000 0.522 814 L N -0.570 120.291 121.223 -0.603 0.000 2.042 814 L HA -0.281 4.059 4.340 0.001 0.000 0.210 814 L C 2.128 178.873 176.870 -0.209 0.000 1.076 814 L CA 1.418 56.047 54.840 -0.352 0.000 0.749 814 L CB -0.585 41.388 42.059 -0.143 0.000 0.893 814 L HN 0.293 nan 8.230 nan 0.000 0.432 815 L N -1.019 120.103 121.223 -0.168 0.000 2.095 815 L HA -0.114 4.226 4.340 0.001 0.000 0.204 815 L C 2.318 179.130 176.870 -0.096 0.000 1.080 815 L CA 0.582 55.395 54.840 -0.046 0.000 0.759 815 L CB -0.557 41.532 42.059 0.051 0.000 0.914 815 L HN 0.285 nan 8.230 nan 0.000 0.439 816 N N -0.336 118.244 118.700 -0.200 0.000 2.104 816 N HA -0.217 4.523 4.740 0.001 0.000 0.190 816 N C 1.569 177.042 175.510 -0.063 0.000 1.024 816 N CA 1.309 54.251 53.050 -0.180 0.000 0.853 816 N CB -0.322 37.992 38.487 -0.287 0.000 1.008 816 N HN 0.335 nan 8.380 nan 0.000 0.424 817 W N 1.183 122.436 121.300 -0.078 0.000 2.338 817 W HA -0.070 4.590 4.660 0.001 0.000 0.304 817 W C 2.469 178.898 176.519 -0.150 0.000 1.212 817 W CA -0.151 57.142 57.345 -0.087 0.000 1.264 817 W CB -1.555 27.875 29.460 -0.049 0.000 1.142 817 W HN 0.096 nan 8.180 nan 0.000 0.512 818 C N -0.331 118.949 119.300 -0.034 0.000 2.429 818 C HA -0.159 4.302 4.460 0.001 0.000 0.277 818 C C 2.852 177.769 174.990 -0.123 0.000 1.262 818 C CA 1.020 59.858 59.018 -0.299 0.000 1.733 818 C CB -1.343 25.810 27.740 -0.979 0.000 2.010 818 C HN 0.108 nan 8.230 nan 0.000 0.483 819 V N 0.459 120.329 119.914 -0.072 0.000 2.295 819 V HA -0.283 3.838 4.120 0.001 0.000 0.246 819 V C 2.479 178.517 176.094 -0.094 0.000 1.049 819 V CA 1.962 64.254 62.300 -0.013 0.000 1.024 819 V CB -0.849 30.968 31.823 -0.011 0.000 0.648 819 V HN 0.617 nan 8.190 nan 0.000 0.447 820 Q N -0.642 119.054 119.800 -0.172 0.000 2.079 820 Q HA -0.117 4.224 4.340 0.001 0.000 0.200 820 Q C 2.278 178.120 176.000 -0.264 0.000 0.974 820 Q CA 1.640 57.162 55.803 -0.469 0.000 0.840 820 Q CB -0.186 28.351 28.738 -0.335 0.000 0.898 820 Q HN 0.592 nan 8.270 nan 0.000 0.430 821 I N 0.461 121.012 120.570 -0.032 0.000 2.315 821 I HA -0.224 3.947 4.170 0.001 0.000 0.248 821 I C 2.381 178.552 176.117 0.089 0.000 1.117 821 I CA 0.794 62.137 61.300 0.071 0.000 1.404 821 I CB -0.345 37.728 38.000 0.122 0.000 1.071 821 I HN 0.134 nan 8.210 nan 0.000 0.419 822 A N 0.920 123.818 122.820 0.131 0.000 1.933 822 A HA -0.198 4.122 4.320 0.001 0.000 0.218 822 A C 2.317 179.855 177.584 -0.077 0.000 1.175 822 A CA 1.476 53.501 52.037 -0.020 0.000 0.628 822 A CB -0.373 18.631 19.000 0.006 0.000 0.814 822 A HN 0.306 nan 8.150 nan 0.000 0.444 823 K N -0.776 119.590 120.400 -0.056 0.000 2.026 823 K HA -0.092 4.229 4.320 0.001 0.000 0.208 823 K C 2.174 178.801 176.600 0.045 0.000 1.048 823 K CA 1.087 57.367 56.287 -0.012 0.000 0.929 823 K CB -0.478 32.000 32.500 -0.037 0.000 0.713 823 K HN 0.459 nan 8.250 nan 0.000 0.439 824 G N 1.323 110.153 108.800 0.050 0.000 2.440 824 G HA2 -0.244 3.717 3.960 0.001 0.000 0.218 824 G HA3 -0.244 3.717 3.960 0.001 0.000 0.218 824 G C 1.458 176.384 174.900 0.043 0.000 1.154 824 G CA 0.708 45.881 45.100 0.122 0.000 0.767 824 G HN 0.074 nan 8.290 nan 0.000 0.552 825 M N 0.545 120.018 119.600 -0.212 0.000 2.254 825 M HA 0.033 4.513 4.480 0.001 0.000 0.265 825 M C 2.139 178.147 176.300 -0.487 0.000 1.066 825 M CA 0.847 55.802 55.300 -0.574 0.000 1.123 825 M CB -1.165 30.516 32.600 -1.532 0.000 1.388 825 M HN 0.327 nan 8.290 nan 0.000 0.425 826 N N -0.001 118.539 118.700 -0.267 0.000 2.188 826 N HA -0.201 4.539 4.740 0.001 0.000 0.184 826 N C 1.700 177.213 175.510 0.004 0.000 1.018 826 N CA 1.082 54.106 53.050 -0.043 0.000 0.858 826 N CB -0.233 38.285 38.487 0.052 0.000 0.989 826 N HN 0.318 nan 8.380 nan 0.000 0.426 827 Y N 0.774 121.044 120.300 -0.049 0.000 2.200 827 Y HA -0.055 4.496 4.550 0.001 0.000 0.290 827 Y C 1.770 177.663 175.900 -0.013 0.000 1.137 827 Y CA 1.444 59.535 58.100 -0.015 0.000 1.163 827 Y CB -0.283 38.186 38.460 0.014 0.000 0.988 827 Y HN 0.078 nan 8.280 nan 0.000 0.518 828 L N 0.333 121.571 121.223 0.026 0.000 2.042 828 L HA -0.239 4.101 4.340 0.001 0.000 0.210 828 L C 2.562 179.375 176.870 -0.095 0.000 1.076 828 L CA 2.039 56.877 54.840 -0.004 0.000 0.749 828 L CB -0.698 41.473 42.059 0.186 0.000 0.893 828 L HN 0.329 nan 8.230 nan 0.000 0.432 829 E N 0.328 120.424 120.200 -0.172 0.000 2.077 829 E HA -0.262 4.088 4.350 0.001 0.000 0.193 829 E C 1.677 178.105 176.600 -0.287 0.000 0.989 829 E CA 1.575 57.711 56.400 -0.440 0.000 0.800 829 E CB 0.070 29.508 29.700 -0.437 0.000 0.746 829 E HN 0.386 nan 8.360 nan 0.000 0.452 830 D N 0.121 120.385 120.400 -0.227 0.000 2.149 830 D HA -0.137 4.503 4.640 0.001 0.000 0.198 830 D C 1.507 177.685 176.300 -0.204 0.000 0.990 830 D CA 0.840 54.723 54.000 -0.196 0.000 0.839 830 D CB -0.054 40.624 40.800 -0.204 0.000 0.948 830 D HN 0.138 nan 8.370 nan 0.000 0.460 831 R N 0.385 120.708 120.500 -0.295 0.000 2.335 831 R HA 0.194 4.534 4.340 0.001 0.000 0.223 831 R C 0.291 176.559 176.300 -0.052 0.000 0.940 831 R CA -0.155 55.818 56.100 -0.212 0.000 1.086 831 R CB 0.074 30.173 30.300 -0.335 0.000 1.073 831 R HN 0.206 nan 8.270 nan 0.000 0.504 832 R N 0.073 120.584 120.500 0.018 0.000 3.758 832 R HA -0.167 4.173 4.340 0.001 0.000 0.299 832 R C -0.536 175.917 176.300 0.255 0.000 1.182 832 R CA 0.500 56.724 56.100 0.205 0.000 0.809 832 R CB -2.117 28.268 30.300 0.142 0.000 1.249 832 R HN 0.150 nan 8.270 nan 0.000 0.497 833 L N 0.489 121.858 121.223 0.243 0.000 2.307 833 L HA 0.438 4.778 4.340 0.001 0.000 0.282 833 L C 0.383 177.464 176.870 0.350 0.000 1.051 833 L CA -0.811 54.168 54.840 0.233 0.000 0.804 833 L CB 1.732 43.898 42.059 0.177 0.000 1.197 833 L HN -0.187 nan 8.230 nan 0.000 0.431 834 V N 2.642 122.687 119.914 0.218 0.000 2.398 834 V HA 0.144 4.264 4.120 0.001 0.000 0.286 834 V C 0.684 176.903 176.094 0.208 0.000 1.026 834 V CA -0.498 61.932 62.300 0.217 0.000 0.868 834 V CB 1.211 33.071 31.823 0.062 0.000 0.982 834 V HN 0.769 nan 8.190 nan 0.000 0.443 835 H N 5.280 124.453 119.070 0.172 0.000 2.384 835 H HA 0.047 4.603 4.556 0.001 0.000 0.300 835 H C 1.506 176.850 175.328 0.026 0.000 1.057 835 H CA 1.712 57.826 56.048 0.109 0.000 1.370 835 H CB 0.386 30.193 29.762 0.074 0.000 1.417 835 H HN 0.730 nan 8.280 nan 0.000 0.527 836 R N -0.565 120.121 120.500 0.309 0.000 3.922 836 R HA -0.182 4.158 4.340 0.001 0.000 0.447 836 R C -0.447 175.991 176.300 0.230 0.000 1.035 836 R CA 1.257 57.469 56.100 0.187 0.000 1.289 836 R CB -1.588 28.619 30.300 -0.154 0.000 1.906 836 R HN 0.331 nan 8.270 nan 0.000 0.540 837 D N -0.023 120.654 120.400 0.461 0.000 2.940 837 D HA 0.143 4.784 4.640 0.001 0.000 0.366 837 D C -1.036 175.272 176.300 0.014 0.000 1.446 837 D CA -0.462 53.664 54.000 0.210 0.000 0.780 837 D CB 0.393 41.250 40.800 0.095 0.000 1.206 837 D HN 0.039 nan 8.370 nan 0.000 0.454 838 L N 1.562 122.699 121.223 -0.143 0.000 2.410 838 L HA 0.630 4.970 4.340 0.001 0.000 0.273 838 L C -0.361 176.469 176.870 -0.067 0.000 1.152 838 L CA 0.351 55.025 54.840 -0.278 0.000 0.855 838 L CB 0.405 42.405 42.059 -0.098 0.000 1.129 838 L HN 0.206 nan 8.230 nan 0.000 0.463 839 A N 3.788 126.531 122.820 -0.128 0.000 2.566 839 A HA 0.684 5.004 4.320 0.001 0.000 0.290 839 A C 0.266 177.829 177.584 -0.036 0.000 1.071 839 A CA -0.142 51.836 52.037 -0.099 0.000 0.658 839 A CB 0.170 18.720 19.000 -0.750 0.000 1.285 839 A HN 1.043 nan 8.150 nan 0.000 0.427 840 A N 0.120 122.994 122.820 0.090 0.000 2.066 840 A HA -0.022 4.298 4.320 0.001 0.000 0.218 840 A C 1.860 179.431 177.584 -0.022 0.000 1.157 840 A CA 1.658 53.721 52.037 0.043 0.000 0.670 840 A CB -0.533 18.535 19.000 0.115 0.000 0.804 840 A HN 1.019 nan 8.150 nan 0.000 0.453 841 R N -0.793 119.673 120.500 -0.057 0.000 2.189 841 R HA 0.023 4.363 4.340 0.001 0.000 0.218 841 R C 0.035 176.276 176.300 -0.098 0.000 1.074 841 R CA 1.362 57.415 56.100 -0.079 0.000 0.991 841 R CB -0.346 29.882 30.300 -0.120 0.000 0.883 841 R HN 0.251 nan 8.270 nan 0.000 0.457 842 N N 0.808 119.433 118.700 -0.125 0.000 2.279 842 N HA 0.152 4.893 4.740 0.001 0.000 0.226 842 N C -1.203 174.244 175.510 -0.105 0.000 1.126 842 N CA 0.024 53.003 53.050 -0.118 0.000 0.846 842 N CB 1.323 39.727 38.487 -0.138 0.000 1.050 842 N HN -0.029 nan 8.380 nan 0.000 0.502 843 V N 1.318 121.177 119.914 -0.091 0.000 2.604 843 V HA 0.487 4.608 4.120 0.001 0.000 0.305 843 V C 0.019 176.057 176.094 -0.093 0.000 1.043 843 V CA -0.776 61.471 62.300 -0.089 0.000 0.888 843 V CB 2.415 34.173 31.823 -0.107 0.000 0.995 843 V HN -0.017 nan 8.190 nan 0.000 0.429 844 L N 3.955 125.133 121.223 -0.074 0.000 2.313 844 L HA 0.750 5.091 4.340 0.001 0.000 0.268 844 L C -0.850 175.953 176.870 -0.112 0.000 1.010 844 L CA -1.087 53.708 54.840 -0.075 0.000 0.814 844 L CB 2.198 44.236 42.059 -0.035 0.000 1.304 844 L HN 0.314 nan 8.230 nan 0.000 0.441 845 V N 1.071 120.924 119.914 -0.103 0.000 2.349 845 V HA 0.204 4.325 4.120 0.001 0.000 0.284 845 V C 0.655 176.756 176.094 0.012 0.000 1.014 845 V CA -0.549 61.665 62.300 -0.143 0.000 0.826 845 V CB 1.188 32.826 31.823 -0.307 0.000 1.009 845 V HN 0.749 nan 8.190 nan 0.000 0.431 846 K N 2.794 123.181 120.400 -0.022 0.000 2.116 846 K HA 0.048 4.368 4.320 0.001 0.000 0.203 846 K C 0.740 177.457 176.600 0.195 0.000 1.052 846 K CA 1.638 57.938 56.287 0.022 0.000 0.952 846 K CB 0.425 32.808 32.500 -0.195 0.000 0.729 846 K HN 0.844 nan 8.250 nan 0.000 0.446 847 T N -4.360 110.232 114.554 0.065 0.000 2.769 847 T HA 0.270 4.621 4.350 0.001 0.000 0.306 847 T C -2.656 171.903 174.700 -0.236 0.000 1.400 847 T CA -1.408 60.634 62.100 -0.096 0.000 1.007 847 T CB 1.705 70.612 68.868 0.065 0.000 1.392 847 T HN -0.281 nan 8.240 nan 0.000 0.500 848 P HA -0.038 nan 4.420 nan 0.000 0.222 848 P C 1.153 178.758 177.300 0.510 0.000 1.147 848 P CA 0.988 64.076 63.100 -0.019 0.000 0.790 848 P CB 0.052 31.745 31.700 -0.012 0.000 0.780 849 Q N -2.081 117.906 119.800 0.312 0.000 2.282 849 Q HA 0.066 4.406 4.340 0.001 0.000 0.206 849 Q C 0.055 176.224 176.000 0.281 0.000 0.878 849 Q CA 0.288 56.234 55.803 0.238 0.000 0.944 849 Q CB -0.051 28.735 28.738 0.080 0.000 1.100 849 Q HN 0.421 nan 8.270 nan 0.000 0.509 850 H N 0.567 119.734 119.070 0.162 0.000 3.172 850 H HA 0.415 4.972 4.556 0.001 0.000 0.322 850 H C -1.135 174.242 175.328 0.082 0.000 1.003 850 H CA -0.813 55.320 56.048 0.141 0.000 1.466 850 H CB 1.468 31.285 29.762 0.091 0.000 1.673 850 H HN 0.078 nan 8.280 nan 0.000 0.512 851 V N 1.941 122.085 119.914 0.384 0.000 2.994 851 V HA 0.696 4.816 4.120 0.001 0.000 0.318 851 V C -0.798 175.448 176.094 0.253 0.000 1.085 851 V CA -0.777 61.600 62.300 0.129 0.000 0.998 851 V CB 2.151 33.907 31.823 -0.112 0.000 1.063 851 V HN 0.679 nan 8.190 nan 0.000 0.447 852 K N 2.428 122.889 120.400 0.100 0.000 2.523 852 K HA 0.596 4.916 4.320 0.001 0.000 0.257 852 K C -1.328 175.321 176.600 0.081 0.000 0.932 852 K CA -0.714 55.651 56.287 0.129 0.000 0.812 852 K CB 2.682 35.225 32.500 0.071 0.000 1.326 852 K HN 0.698 nan 8.250 nan 0.000 0.433 853 I N 1.556 122.197 120.570 0.119 0.000 2.588 853 I HA 0.063 4.234 4.170 0.001 0.000 0.283 853 I C 0.726 176.918 176.117 0.126 0.000 1.119 853 I CA 0.460 61.806 61.300 0.077 0.000 1.419 853 I CB 1.083 39.138 38.000 0.091 0.000 1.394 853 I HN 0.587 nan 8.210 nan 0.000 0.562 854 T N 3.068 117.611 114.554 -0.018 0.000 2.724 854 T HA 0.230 4.580 4.350 0.001 0.000 0.274 854 T C -0.839 173.687 174.700 -0.289 0.000 0.984 854 T CA -0.255 61.831 62.100 -0.023 0.000 1.024 854 T CB 1.025 69.906 68.868 0.022 0.000 1.320 854 T HN 0.755 nan 8.240 nan 0.000 0.555 855 D N 0.272 120.562 120.400 -0.183 0.000 3.437 855 D HA -0.139 4.502 4.640 0.001 0.000 0.243 855 D C -0.352 175.640 176.300 -0.512 0.000 1.104 855 D CA 0.388 54.261 54.000 -0.212 0.000 1.009 855 D CB -1.115 39.603 40.800 -0.137 0.000 0.937 855 D HN 0.456 nan 8.370 nan 0.000 0.417 856 F N -0.426 119.458 119.950 -0.111 0.000 2.660 856 F HA 0.272 4.800 4.527 0.001 0.000 0.302 856 F C 2.388 178.090 175.800 -0.163 0.000 1.103 856 F CA 0.285 58.167 58.000 -0.197 0.000 1.340 856 F CB 0.744 39.686 39.000 -0.096 0.000 1.048 856 F HN 0.334 nan 8.300 nan 0.000 0.551 857 G N 0.009 108.782 108.800 -0.045 0.000 3.262 857 G HA2 0.188 4.148 3.960 0.001 0.000 0.222 857 G HA3 0.188 4.148 3.960 0.001 0.000 0.222 857 G C 0.708 175.546 174.900 -0.103 0.000 1.269 857 G CA 0.476 45.546 45.100 -0.050 0.000 1.032 857 G HN 0.426 nan 8.290 nan 0.000 0.502 858 L N -0.939 120.197 121.223 -0.144 0.000 3.888 858 L HA 0.367 4.707 4.340 0.001 0.000 0.369 858 L C 1.319 178.094 176.870 -0.159 0.000 1.200 858 L CA -0.129 54.616 54.840 -0.159 0.000 1.268 858 L CB 0.401 42.355 42.059 -0.175 0.000 1.573 858 L HN 0.126 nan 8.230 nan 0.000 0.632 859 A N 0.903 123.646 122.820 -0.129 0.000 2.498 859 A HA 0.509 4.829 4.320 0.001 0.000 0.239 859 A C 0.087 177.664 177.584 -0.011 0.000 1.068 859 A CA 0.597 52.607 52.037 -0.045 0.000 0.766 859 A CB 0.220 19.285 19.000 0.108 0.000 1.003 859 A HN 0.157 nan 8.150 nan 0.000 0.497 860 K N 1.276 121.677 120.400 0.002 0.000 2.533 860 K HA 0.467 4.787 4.320 0.001 0.000 0.272 860 K C -1.163 175.457 176.600 0.033 0.000 0.985 860 K CA -0.760 55.527 56.287 0.000 0.000 0.876 860 K CB 1.655 34.126 32.500 -0.048 0.000 1.452 860 K HN 0.622 nan 8.250 nan 0.000 0.439 861 L N 1.468 122.710 121.223 0.032 0.000 2.436 861 L HA 0.203 4.543 4.340 0.001 0.000 0.265 861 L C 0.344 177.221 176.870 0.013 0.000 1.168 861 L CA -0.801 54.064 54.840 0.042 0.000 0.815 861 L CB 0.134 42.220 42.059 0.044 0.000 1.109 861 L HN 0.392 nan 8.230 nan 0.000 0.462 862 L N 2.622 123.847 121.223 0.003 0.000 2.562 862 L HA 0.295 4.636 4.340 0.001 0.000 0.271 862 L C 0.762 177.630 176.870 -0.004 0.000 1.167 862 L CA 1.670 56.480 54.840 -0.051 0.000 0.917 862 L CB -0.042 41.972 42.059 -0.075 0.000 1.187 862 L HN 0.843 nan 8.230 nan 0.000 0.482 863 G N 3.023 111.822 108.800 -0.002 0.000 2.792 863 G HA2 -0.168 3.792 3.960 0.001 0.000 0.201 863 G HA3 -0.168 3.792 3.960 0.001 0.000 0.201 863 G C 0.484 175.391 174.900 0.013 0.000 1.322 863 G CA 0.017 45.123 45.100 0.011 0.000 0.910 863 G HN 1.260 nan 8.290 nan 0.000 0.535 864 A N 0.652 123.477 122.820 0.008 0.000 2.609 864 A HA 0.426 4.746 4.320 0.001 0.000 0.232 864 A C 1.060 178.646 177.584 0.003 0.000 1.041 864 A CA 1.678 53.715 52.037 0.001 0.000 0.753 864 A CB 0.142 19.137 19.000 -0.007 0.000 0.966 864 A HN 0.469 nan 8.150 nan 0.000 0.510 865 E N 0.236 120.436 120.200 -0.000 0.000 2.511 865 E HA 0.083 4.434 4.350 0.001 0.000 0.209 865 E C 0.511 177.107 176.600 -0.008 0.000 0.986 865 E CA 0.480 56.883 56.400 0.006 0.000 0.974 865 E CB 0.115 29.823 29.700 0.013 0.000 1.030 865 E HN 0.922 nan 8.360 nan 0.000 0.490 877 P HA 0.384 nan 4.420 nan 0.000 0.268 877 P C 0.924 178.379 177.300 0.259 0.000 1.541 877 P CA -0.139 63.044 63.100 0.138 0.000 1.093 877 P CB 0.935 32.658 31.700 0.038 0.000 1.551 878 I N 2.344 123.039 120.570 0.209 0.000 2.286 878 I HA -0.141 4.030 4.170 0.001 0.000 0.245 878 I C 1.763 177.942 176.117 0.104 0.000 1.104 878 I CA 1.205 62.566 61.300 0.101 0.000 1.397 878 I CB -0.548 37.464 38.000 0.019 0.000 1.072 878 I HN 0.297 nan 8.210 nan 0.000 0.417 879 K N -0.676 119.850 120.400 0.209 0.000 2.574 879 K HA -0.129 4.191 4.320 0.001 0.000 0.193 879 K C 1.439 177.999 176.600 -0.067 0.000 1.035 879 K CA 0.695 56.988 56.287 0.010 0.000 0.982 879 K CB 0.058 32.508 32.500 -0.084 0.000 0.795 879 K HN 0.435 nan 8.250 nan 0.000 0.491 880 W N 0.064 121.439 121.300 0.126 0.000 3.008 880 W HA 0.277 4.937 4.660 0.000 0.000 0.355 880 W C 0.067 176.689 176.519 0.173 0.000 1.095 880 W CA -0.493 56.971 57.345 0.199 0.000 1.738 880 W CB 0.355 29.918 29.460 0.171 0.000 1.091 880 W HN -0.021 nan 8.180 nan 0.000 0.574 881 M N 0.584 120.275 119.600 0.153 0.000 2.264 881 M HA 0.422 4.903 4.480 0.001 0.000 0.352 881 M C 0.605 176.460 176.300 -0.743 0.000 1.173 881 M CA -0.277 54.955 55.300 -0.113 0.000 1.075 881 M CB 1.521 34.071 32.600 -0.084 0.000 1.621 881 M HN -0.247 nan 8.290 nan 0.000 0.457 882 A N 2.218 124.512 122.820 -0.877 0.000 2.483 882 A HA 0.112 4.433 4.320 0.001 0.000 0.238 882 A C 0.817 177.773 177.584 -1.048 0.000 1.070 882 A CA -0.363 50.822 52.037 -1.420 0.000 0.770 882 A CB 0.177 18.867 19.000 -0.516 0.000 1.008 882 A HN 1.004 nan 8.150 nan 0.000 0.497 883 L N 1.203 121.745 121.223 -1.135 0.000 2.083 883 L HA -0.133 4.207 4.340 0.001 0.000 0.209 883 L C 2.110 178.683 176.870 -0.495 0.000 1.083 883 L CA 2.616 57.059 54.840 -0.661 0.000 0.752 883 L CB -0.618 41.177 42.059 -0.440 0.000 0.899 883 L HN 0.853 nan 8.230 nan 0.000 0.433 884 E N -1.074 118.860 120.200 -0.443 0.000 2.265 884 E HA -0.125 4.226 4.350 0.001 0.000 0.196 884 E C 1.923 178.276 176.600 -0.412 0.000 0.996 884 E CA 1.234 57.394 56.400 -0.400 0.000 0.832 884 E CB -0.409 29.146 29.700 -0.241 0.000 0.756 884 E HN 0.457 nan 8.360 nan 0.000 0.491 885 S N 0.182 115.588 115.700 -0.489 0.000 2.458 885 S HA 0.148 4.618 4.470 0.001 0.000 0.223 885 S C 1.862 176.222 174.600 -0.400 0.000 1.019 885 S CA 0.198 58.026 58.200 -0.621 0.000 0.937 885 S CB 0.001 62.698 63.200 -0.838 0.000 0.788 885 S HN 0.173 nan 8.310 nan 0.000 0.511 886 I N 1.061 121.420 120.570 -0.351 0.000 2.546 886 I HA -0.025 4.146 4.170 0.001 0.000 0.255 886 I C 1.768 177.770 176.117 -0.192 0.000 1.163 886 I CA 0.965 62.123 61.300 -0.238 0.000 1.457 886 I CB -0.060 37.790 38.000 -0.250 0.000 1.092 886 I HN 0.233 nan 8.210 nan 0.000 0.434 887 L N -1.026 120.039 121.223 -0.264 0.000 2.286 887 L HA 0.033 4.373 4.340 0.001 0.000 0.203 887 L C 1.469 178.376 176.870 0.062 0.000 1.068 887 L CA 0.901 55.611 54.840 -0.218 0.000 0.811 887 L CB -0.052 41.660 42.059 -0.577 0.000 0.989 887 L HN 0.292 nan 8.230 nan 0.000 0.467 888 H N -1.441 117.552 119.070 -0.128 0.000 3.078 888 H HA 0.258 4.814 4.556 0.001 0.000 0.263 888 H C -0.037 175.231 175.328 -0.100 0.000 1.177 888 H CA -0.496 55.493 56.048 -0.098 0.000 1.128 888 H CB 0.804 30.510 29.762 -0.093 0.000 1.623 888 H HN -0.010 nan 8.280 nan 0.000 0.592 889 R N 1.128 121.602 120.500 -0.043 0.000 3.502 889 R HA -0.160 4.181 4.340 0.001 0.000 0.266 889 R C -0.794 175.437 176.300 -0.115 0.000 1.077 889 R CA 0.402 56.457 56.100 -0.076 0.000 0.718 889 R CB -1.979 28.383 30.300 0.103 0.000 1.120 889 R HN 0.401 nan 8.270 nan 0.000 0.457 890 I N 0.714 121.140 120.570 -0.241 0.000 2.395 890 I HA 0.178 4.348 4.170 0.001 0.000 0.289 890 I C 0.030 175.907 176.117 -0.400 0.000 1.023 890 I CA -0.274 60.925 61.300 -0.168 0.000 1.350 890 I CB 0.637 38.593 38.000 -0.074 0.000 1.409 890 I HN -0.028 nan 8.210 nan 0.000 0.507 891 Y N 3.871 124.168 120.300 -0.005 0.000 2.327 891 Y HA 0.390 4.940 4.550 0.001 0.000 0.325 891 Y C 0.299 176.188 175.900 -0.018 0.000 0.999 891 Y CA -0.570 57.531 58.100 0.000 0.000 1.195 891 Y CB 2.086 40.550 38.460 0.007 0.000 1.132 891 Y HN 0.499 nan 8.280 nan 0.000 0.455 892 T N -0.268 114.359 114.554 0.123 0.000 2.858 892 T HA 0.283 4.634 4.350 0.001 0.000 0.285 892 T C 0.895 175.641 174.700 0.077 0.000 1.052 892 T CA -0.471 61.645 62.100 0.027 0.000 1.009 892 T CB 0.915 69.803 68.868 0.034 0.000 1.241 892 T HN 0.712 nan 8.240 nan 0.000 0.542 893 H N 0.661 119.841 119.070 0.183 0.000 2.387 893 H HA -0.041 4.516 4.556 0.001 0.000 0.299 893 H C 2.049 177.489 175.328 0.186 0.000 1.099 893 H CA 1.517 57.707 56.048 0.237 0.000 1.315 893 H CB 0.133 30.023 29.762 0.213 0.000 1.380 893 H HN 0.479 nan 8.280 nan 0.000 0.513 894 Q N 0.413 120.336 119.800 0.206 0.000 2.291 894 Q HA -0.057 4.283 4.340 0.001 0.000 0.205 894 Q C 2.335 178.443 176.000 0.181 0.000 0.970 894 Q CA 1.114 56.988 55.803 0.119 0.000 0.876 894 Q CB -0.225 28.564 28.738 0.085 0.000 0.935 894 Q HN 0.569 nan 8.270 nan 0.000 0.455 895 S N 0.084 115.901 115.700 0.195 0.000 2.461 895 S HA -0.065 4.406 4.470 0.001 0.000 0.228 895 S C 1.312 176.116 174.600 0.341 0.000 1.005 895 S CA 0.629 58.956 58.200 0.212 0.000 0.942 895 S CB 0.072 63.327 63.200 0.091 0.000 0.776 895 S HN 0.090 nan 8.310 nan 0.000 0.514 896 D N 1.734 122.367 120.400 0.387 0.000 2.178 896 D HA 0.007 4.647 4.640 0.001 0.000 0.202 896 D C 2.020 178.664 176.300 0.573 0.000 0.974 896 D CA 0.671 54.979 54.000 0.513 0.000 0.841 896 D CB -0.350 40.827 40.800 0.628 0.000 0.953 896 D HN 0.296 nan 8.370 nan 0.000 0.478 897 V N 0.754 120.839 119.914 0.284 0.000 2.343 897 V HA -0.200 3.920 4.120 0.001 0.000 0.247 897 V C 2.199 178.492 176.094 0.332 0.000 1.051 897 V CA 1.218 63.536 62.300 0.030 0.000 1.036 897 V CB -0.450 31.187 31.823 -0.311 0.000 0.654 897 V HN 0.393 nan 8.190 nan 0.000 0.451 898 W N 1.225 122.660 121.300 0.226 0.000 2.304 898 W HA -0.249 4.411 4.660 0.000 0.000 0.315 898 W C 2.502 179.295 176.519 0.457 0.000 1.233 898 W CA 2.412 59.978 57.345 0.369 0.000 1.261 898 W CB -0.621 29.007 29.460 0.280 0.000 1.150 898 W HN 0.344 nan 8.180 nan 0.000 0.494 899 S N -0.532 115.626 115.700 0.762 0.000 2.406 899 S HA -0.224 4.247 4.470 0.001 0.000 0.228 899 S C 1.447 176.393 174.600 0.576 0.000 1.020 899 S CA 1.300 59.907 58.200 0.678 0.000 0.965 899 S CB -1.017 62.514 63.200 0.552 0.000 0.798 899 S HN 0.408 nan 8.310 nan 0.000 0.488 900 Y N 2.771 123.322 120.300 0.418 0.000 2.114 900 Y HA -0.199 4.351 4.550 0.001 0.000 0.282 900 Y C 2.411 178.470 175.900 0.265 0.000 1.165 900 Y CA 1.501 59.802 58.100 0.336 0.000 1.148 900 Y CB -1.029 37.686 38.460 0.425 0.000 0.972 900 Y HN 0.226 nan 8.280 nan 0.000 0.504 901 G N -0.236 108.770 108.800 0.342 0.000 2.553 901 G HA2 -0.318 3.642 3.960 0.001 0.000 0.218 901 G HA3 -0.318 3.642 3.960 0.001 0.000 0.218 901 G C 1.691 176.821 174.900 0.382 0.000 1.195 901 G CA 2.044 47.204 45.100 0.100 0.000 0.779 901 G HN 0.387 nan 8.290 nan 0.000 0.577 902 V N 0.946 121.210 119.914 0.584 0.000 2.332 902 V HA -0.212 3.908 4.120 0.001 0.000 0.248 902 V C 3.135 179.436 176.094 0.346 0.000 1.055 902 V CA 2.415 64.926 62.300 0.351 0.000 1.038 902 V CB -1.138 30.679 31.823 -0.011 0.000 0.651 902 V HN 0.422 nan 8.190 nan 0.000 0.450 903 T N -0.007 114.739 114.554 0.320 0.000 2.777 903 T HA -0.140 4.211 4.350 0.001 0.000 0.266 903 T C 1.966 176.728 174.700 0.104 0.000 1.040 903 T CA 1.553 63.802 62.100 0.249 0.000 1.141 903 T CB -0.223 68.718 68.868 0.122 0.000 0.868 903 T HN 0.305 nan 8.240 nan 0.000 0.444 904 V N 0.026 119.917 119.914 -0.040 0.000 2.343 904 V HA -0.170 3.951 4.120 0.001 0.000 0.247 904 V C 2.005 178.158 176.094 0.098 0.000 1.051 904 V CA 1.551 63.798 62.300 -0.088 0.000 1.036 904 V CB -0.691 31.017 31.823 -0.191 0.000 0.654 904 V HN 0.644 nan 8.190 nan 0.000 0.451 905 W N 1.232 122.555 121.300 0.038 0.000 2.338 905 W HA -0.189 4.471 4.660 0.000 0.000 0.304 905 W C 2.402 178.935 176.519 0.024 0.000 1.212 905 W CA 2.056 59.447 57.345 0.077 0.000 1.264 905 W CB -0.074 29.502 29.460 0.195 0.000 1.142 905 W HN 0.289 nan 8.180 nan 0.000 0.512 906 E N 0.202 120.645 120.200 0.405 0.000 2.085 906 E HA -0.283 4.067 4.350 0.001 0.000 0.194 906 E C 2.144 178.737 176.600 -0.012 0.000 0.994 906 E CA 1.990 58.514 56.400 0.208 0.000 0.801 906 E CB -0.734 29.167 29.700 0.336 0.000 0.743 906 E HN 0.387 nan 8.360 nan 0.000 0.453 907 L N 0.081 121.304 121.223 -0.000 0.000 2.083 907 L HA -0.160 4.180 4.340 0.001 0.000 0.209 907 L C 2.446 179.138 176.870 -0.296 0.000 1.083 907 L CA 0.647 55.457 54.840 -0.049 0.000 0.752 907 L CB -0.367 41.722 42.059 0.051 0.000 0.899 907 L HN 0.215 nan 8.230 nan 0.000 0.433 908 M N -0.417 118.986 119.600 -0.329 0.000 2.419 908 M HA -0.044 4.437 4.480 0.001 0.000 0.264 908 M C 2.006 177.920 176.300 -0.644 0.000 1.082 908 M CA 1.398 56.423 55.300 -0.459 0.000 1.119 908 M CB -1.273 31.169 32.600 -0.263 0.000 1.398 908 M HN 0.363 nan 8.290 nan 0.000 0.453 909 T N -3.792 110.385 114.554 -0.629 0.000 3.186 909 T HA 0.193 4.543 4.350 0.001 0.000 0.257 909 T C 0.338 174.943 174.700 -0.158 0.000 1.029 909 T CA -0.468 61.336 62.100 -0.493 0.000 0.916 909 T CB -0.856 67.525 68.868 -0.812 0.000 1.041 909 T HN 0.220 nan 8.240 nan 0.000 0.562 910 F N 1.345 121.232 119.950 -0.105 0.000 3.090 910 F HA -0.111 4.417 4.527 0.001 0.000 0.282 910 F C 1.420 177.215 175.800 -0.008 0.000 0.923 910 F CA 0.930 58.921 58.000 -0.016 0.000 0.977 910 F CB -2.148 36.843 39.000 -0.014 0.000 0.954 910 F HN 0.662 nan 8.300 nan 0.000 0.695 911 G N -1.216 107.635 108.800 0.085 0.000 2.143 911 G HA2 -0.114 3.846 3.960 0.001 0.000 0.175 911 G HA3 -0.114 3.846 3.960 0.001 0.000 0.175 911 G C 0.236 175.204 174.900 0.113 0.000 1.004 911 G CA -0.174 44.995 45.100 0.114 0.000 0.671 911 G HN 0.568 nan 8.290 nan 0.000 0.512 912 S N 0.350 116.071 115.700 0.034 0.000 2.584 912 S HA 0.420 4.890 4.470 0.001 0.000 0.270 912 S C 0.622 175.405 174.600 0.305 0.000 1.346 912 S CA 0.098 58.358 58.200 0.100 0.000 1.018 912 S CB 0.751 63.927 63.200 -0.040 0.000 0.899 912 S HN 0.433 nan 8.310 nan 0.000 0.542 913 K N 2.580 123.153 120.400 0.289 0.000 2.183 913 K HA 0.359 4.679 4.320 0.001 0.000 0.274 913 K C -2.609 174.103 176.600 0.187 0.000 1.009 913 K CA -1.826 54.617 56.287 0.261 0.000 0.888 913 K CB 0.637 33.254 32.500 0.195 0.000 1.078 913 K HN 0.328 nan 8.250 nan 0.000 0.459 914 P HA 0.044 nan 4.420 nan 0.000 0.280 914 P C -1.055 176.020 177.300 -0.374 0.000 1.244 914 P CA -0.244 62.457 63.100 -0.665 0.000 0.784 914 P CB 0.130 31.202 31.700 -1.045 0.000 0.913 915 Y N -0.792 119.323 120.300 -0.308 0.000 3.168 915 Y HA -0.261 4.290 4.550 0.000 0.000 0.207 915 Y C 0.670 176.524 175.900 -0.076 0.000 1.280 915 Y CA 0.201 58.191 58.100 -0.183 0.000 1.235 915 Y CB -2.813 35.520 38.460 -0.212 0.000 1.370 915 Y HN 0.364 nan 8.280 nan 0.000 0.537 916 D N 1.581 122.020 120.400 0.065 0.000 2.531 916 D HA 0.314 4.954 4.640 0.001 0.000 0.239 916 D C 1.074 177.422 176.300 0.079 0.000 1.144 916 D CA 1.776 55.829 54.000 0.088 0.000 0.869 916 D CB 0.581 41.440 40.800 0.099 0.000 1.160 916 D HN 0.812 nan 8.370 nan 0.000 0.484 917 G N 4.367 113.211 108.800 0.074 0.000 2.325 917 G HA2 -0.160 3.801 3.960 0.001 0.000 0.274 917 G HA3 -0.160 3.801 3.960 0.001 0.000 0.274 917 G C -0.142 174.787 174.900 0.049 0.000 0.921 917 G CA 0.076 45.210 45.100 0.056 0.000 1.340 917 G HN 0.507 nan 8.290 nan 0.000 0.447 918 I N 2.844 123.441 120.570 0.045 0.000 2.599 918 I HA 0.205 4.375 4.170 0.001 0.000 0.285 918 I C -2.141 173.973 176.117 -0.005 0.000 1.168 918 I CA -1.825 59.486 61.300 0.018 0.000 1.060 918 I CB 2.282 40.294 38.000 0.020 0.000 1.249 918 I HN 0.128 nan 8.210 nan 0.000 0.442 919 P HA 0.097 nan 4.420 nan 0.000 0.268 919 P C 0.824 178.100 177.300 -0.039 0.000 1.205 919 P CA -0.046 63.047 63.100 -0.012 0.000 0.771 919 P CB 1.237 32.931 31.700 -0.010 0.000 0.858 920 A N 3.565 126.367 122.820 -0.030 0.000 1.971 920 A HA -0.249 4.071 4.320 0.001 0.000 0.222 920 A C 2.211 179.750 177.584 -0.074 0.000 1.182 920 A CA 2.563 54.569 52.037 -0.052 0.000 0.649 920 A CB -1.717 17.272 19.000 -0.018 0.000 0.818 920 A HN 0.642 nan 8.150 nan 0.000 0.458 921 S N 0.006 115.674 115.700 -0.054 0.000 2.400 921 S HA -0.191 4.280 4.470 0.001 0.000 0.232 921 S C 1.657 176.215 174.600 -0.072 0.000 1.025 921 S CA 1.415 59.582 58.200 -0.054 0.000 0.993 921 S CB -0.375 62.803 63.200 -0.036 0.000 0.808 921 S HN 0.753 nan 8.310 nan 0.000 0.478 922 E N 0.937 121.090 120.200 -0.079 0.000 2.107 922 E HA -0.038 4.313 4.350 0.001 0.000 0.191 922 E C 1.923 178.440 176.600 -0.138 0.000 0.982 922 E CA 0.607 56.953 56.400 -0.091 0.000 0.809 922 E CB -0.257 29.396 29.700 -0.077 0.000 0.756 922 E HN 0.364 nan 8.360 nan 0.000 0.459 923 I N 1.909 122.364 120.570 -0.193 0.000 2.143 923 I HA -0.338 3.832 4.170 0.001 0.000 0.245 923 I C 2.689 178.654 176.117 -0.253 0.000 1.068 923 I CA 1.920 63.037 61.300 -0.306 0.000 1.326 923 I CB -1.667 36.112 38.000 -0.369 0.000 1.028 923 I HN 0.117 nan 8.210 nan 0.000 0.412 924 S N -0.904 114.681 115.700 -0.192 0.000 2.447 924 S HA -0.106 4.364 4.470 0.001 0.000 0.233 924 S C 2.097 176.619 174.600 -0.131 0.000 1.006 924 S CA 1.322 59.418 58.200 -0.172 0.000 0.957 924 S CB -0.259 62.851 63.200 -0.150 0.000 0.773 924 S HN 0.384 nan 8.310 nan 0.000 0.507 925 S N 1.372 117.004 115.700 -0.114 0.000 2.341 925 S HA 0.205 4.675 4.470 0.001 0.000 0.216 925 S C 1.721 176.278 174.600 -0.072 0.000 1.034 925 S CA 0.600 58.752 58.200 -0.080 0.000 0.964 925 S CB -0.584 62.578 63.200 -0.064 0.000 0.882 925 S HN 0.531 nan 8.310 nan 0.000 0.469 926 I N 1.953 122.471 120.570 -0.086 0.000 2.141 926 I HA -0.334 3.837 4.170 0.001 0.000 0.243 926 I C 2.057 178.137 176.117 -0.061 0.000 1.035 926 I CA 1.652 62.905 61.300 -0.079 0.000 1.302 926 I CB -0.504 37.421 38.000 -0.126 0.000 1.006 926 I HN 0.341 nan 8.210 nan 0.000 0.413 927 L N -0.343 120.829 121.223 -0.086 0.000 2.201 927 L HA -0.202 4.138 4.340 0.001 0.000 0.212 927 L C 2.405 179.276 176.870 0.001 0.000 1.105 927 L CA 1.194 56.022 54.840 -0.020 0.000 0.775 927 L CB -0.483 41.564 42.059 -0.019 0.000 0.913 927 L HN 0.300 nan 8.230 nan 0.000 0.440 928 E N 0.260 120.441 120.200 -0.032 0.000 2.122 928 E HA -0.151 4.200 4.350 0.001 0.000 0.190 928 E C 2.053 178.650 176.600 -0.006 0.000 0.977 928 E CA 0.448 56.835 56.400 -0.021 0.000 0.820 928 E CB 0.232 29.908 29.700 -0.040 0.000 0.770 928 E HN 0.279 nan 8.360 nan 0.000 0.462 929 K N -0.889 119.505 120.400 -0.010 0.000 2.228 929 K HA -0.172 4.148 4.320 0.001 0.000 0.205 929 K C 1.236 177.844 176.600 0.013 0.000 1.045 929 K CA 1.017 57.304 56.287 -0.001 0.000 0.931 929 K CB -0.086 32.411 32.500 -0.005 0.000 0.727 929 K HN 0.350 nan 8.250 nan 0.000 0.458 930 G N 1.240 110.054 108.800 0.022 0.000 2.179 930 G HA2 -0.289 3.671 3.960 0.001 0.000 0.220 930 G HA3 -0.289 3.671 3.960 0.001 0.000 0.220 930 G C -0.135 174.789 174.900 0.040 0.000 0.990 930 G CA 0.143 45.265 45.100 0.037 0.000 0.646 930 G HN 0.428 nan 8.290 nan 0.000 0.517 931 E N 0.645 120.863 120.200 0.030 0.000 2.415 931 E HA 0.498 4.849 4.350 0.001 0.000 0.262 931 E C 0.571 177.187 176.600 0.026 0.000 1.038 931 E CA -0.063 56.357 56.400 0.034 0.000 0.921 931 E CB 0.379 30.095 29.700 0.027 0.000 0.950 931 E HN 0.249 nan 8.360 nan 0.000 0.438 932 R N 2.260 122.770 120.500 0.016 0.000 2.831 932 R HA 0.399 4.739 4.340 0.001 0.000 0.266 932 R C -0.761 175.441 176.300 -0.163 0.000 1.051 932 R CA -0.989 55.050 56.100 -0.102 0.000 0.943 932 R CB 0.323 30.616 30.300 -0.010 0.000 1.228 932 R HN 0.561 nan 8.270 nan 0.000 0.467 933 L N 3.406 124.314 121.223 -0.526 0.000 2.483 933 L HA 0.197 4.537 4.340 0.001 0.000 0.276 933 L C -1.576 175.335 176.870 0.068 0.000 1.213 933 L CA -1.128 53.359 54.840 -0.588 0.000 0.843 933 L CB 0.142 41.364 42.059 -1.396 0.000 1.107 933 L HN 0.281 nan 8.230 nan 0.000 0.487 934 P HA 0.040 nan 4.420 nan 0.000 0.279 934 P C -1.247 176.188 177.300 0.225 0.000 1.252 934 P CA -0.745 62.490 63.100 0.224 0.000 0.811 934 P CB 0.699 32.483 31.700 0.141 0.000 1.035 935 Q N 2.137 121.706 119.800 -0.384 0.000 2.239 935 Q HA 0.103 4.444 4.340 0.001 0.000 0.286 935 Q C -1.908 173.926 176.000 -0.277 0.000 1.102 935 Q CA -1.269 54.020 55.803 -0.858 0.000 0.936 935 Q CB -0.359 27.713 28.738 -1.111 0.000 1.127 935 Q HN 0.263 nan 8.270 nan 0.000 0.380 936 P HA 0.038 nan 4.420 nan 0.000 0.271 936 P C -2.197 175.022 177.300 -0.134 0.000 1.216 936 P CA -1.167 61.817 63.100 -0.194 0.000 0.776 936 P CB 0.458 31.977 31.700 -0.303 0.000 0.881 937 P HA -0.182 nan 4.420 nan 0.000 0.217 937 P C 1.314 178.600 177.300 -0.024 0.000 1.151 937 P CA 1.502 64.575 63.100 -0.045 0.000 0.849 937 P CB -0.452 31.240 31.700 -0.014 0.000 0.787 938 I N -4.168 116.394 120.570 -0.013 0.000 3.291 938 I HA 0.033 4.204 4.170 0.001 0.000 0.279 938 I C 0.312 176.429 176.117 -0.000 0.000 1.294 938 I CA 0.252 61.559 61.300 0.012 0.000 1.428 938 I CB -0.913 37.114 38.000 0.045 0.000 1.070 938 I HN -0.227 nan 8.210 nan 0.000 0.478 939 C N 3.284 122.572 119.300 -0.019 0.000 2.415 939 C HA 0.394 4.855 4.460 0.001 0.000 0.369 939 C C 1.379 176.388 174.990 0.031 0.000 1.279 939 C CA -0.439 58.591 59.018 0.020 0.000 1.886 939 C CB -0.003 27.758 27.740 0.034 0.000 2.468 939 C HN 0.579 nan 8.230 nan 0.000 0.553 940 T N 0.927 115.519 114.554 0.064 0.000 2.856 940 T HA 0.124 4.474 4.350 0.001 0.000 0.306 940 T C 1.299 176.058 174.700 0.100 0.000 1.062 940 T CA -0.430 61.709 62.100 0.065 0.000 1.083 940 T CB 0.520 69.435 68.868 0.077 0.000 0.984 940 T HN 0.625 nan 8.240 nan 0.000 0.542 941 I N 0.568 121.192 120.570 0.090 0.000 2.335 941 I HA -0.211 3.960 4.170 0.001 0.000 0.251 941 I C 1.562 177.740 176.117 0.101 0.000 1.129 941 I CA 1.860 63.233 61.300 0.122 0.000 1.402 941 I CB -0.338 37.714 38.000 0.086 0.000 1.069 941 I HN 0.736 nan 8.210 nan 0.000 0.424 942 D N 0.036 120.491 120.400 0.092 0.000 2.104 942 D HA -0.213 4.427 4.640 0.001 0.000 0.194 942 D C 2.218 178.505 176.300 -0.021 0.000 0.994 942 D CA 1.711 55.744 54.000 0.056 0.000 0.830 942 D CB -0.282 40.625 40.800 0.178 0.000 0.959 942 D HN 0.237 nan 8.370 nan 0.000 0.452 943 V N -0.148 119.788 119.914 0.037 0.000 2.323 943 V HA -0.238 3.882 4.120 0.001 0.000 0.244 943 V C 1.958 178.081 176.094 0.048 0.000 1.041 943 V CA 1.365 63.667 62.300 0.002 0.000 1.025 943 V CB -0.651 31.237 31.823 0.108 0.000 0.656 943 V HN 0.292 nan 8.190 nan 0.000 0.451 944 Y N -0.373 119.913 120.300 -0.023 0.000 2.256 944 Y HA -0.315 4.236 4.550 0.001 0.000 0.288 944 Y C 2.469 178.314 175.900 -0.093 0.000 1.155 944 Y CA 1.960 60.044 58.100 -0.028 0.000 1.203 944 Y CB -0.011 38.462 38.460 0.021 0.000 0.980 944 Y HN 0.222 nan 8.280 nan 0.000 0.530 945 M N -0.301 119.209 119.600 -0.151 0.000 2.319 945 M HA -0.149 4.331 4.480 0.001 0.000 0.265 945 M C 1.686 177.808 176.300 -0.297 0.000 1.068 945 M CA 1.403 56.558 55.300 -0.243 0.000 1.118 945 M CB -0.147 32.379 32.600 -0.123 0.000 1.395 945 M HN 0.323 nan 8.290 nan 0.000 0.435 946 I N -0.862 119.549 120.570 -0.266 0.000 2.286 946 I HA -0.284 3.886 4.170 0.001 0.000 0.245 946 I C 2.147 178.052 176.117 -0.354 0.000 1.104 946 I CA 1.139 62.279 61.300 -0.266 0.000 1.397 946 I CB -0.429 37.407 38.000 -0.273 0.000 1.072 946 I HN 0.333 nan 8.210 nan 0.000 0.417 947 M N 0.122 119.459 119.600 -0.439 0.000 2.082 947 M HA -0.207 4.273 4.480 0.001 0.000 0.258 947 M C 2.395 177.824 176.300 -1.452 0.000 1.069 947 M CA 1.659 56.424 55.300 -0.892 0.000 1.102 947 M CB -0.576 31.540 32.600 -0.806 0.000 1.336 947 M HN 0.080 nan 8.290 nan 0.000 0.404 948 V N 0.404 119.714 119.914 -1.006 0.000 2.427 948 V HA -0.228 3.893 4.120 0.001 0.000 0.248 948 V C 2.211 178.029 176.094 -0.461 0.000 1.051 948 V CA 1.674 63.567 62.300 -0.678 0.000 1.048 948 V CB -0.595 30.911 31.823 -0.528 0.000 0.666 948 V HN 0.436 nan 8.190 nan 0.000 0.456 949 K N -0.785 119.369 120.400 -0.409 0.000 2.103 949 K HA -0.202 4.118 4.320 0.001 0.000 0.207 949 K C 2.056 178.489 176.600 -0.279 0.000 1.048 949 K CA 1.740 57.865 56.287 -0.270 0.000 0.930 949 K CB -0.425 31.942 32.500 -0.221 0.000 0.716 949 K HN 0.451 nan 8.250 nan 0.000 0.444 950 C N -0.302 118.725 119.300 -0.455 0.000 2.449 950 C HA -0.046 4.414 4.460 0.001 0.000 0.283 950 C C 1.078 175.882 174.990 -0.310 0.000 1.453 950 C CA -0.048 58.752 59.018 -0.364 0.000 1.779 950 C CB -0.850 26.637 27.740 -0.421 0.000 1.779 950 C HN 0.564 nan 8.230 nan 0.000 0.546 951 W N -0.753 120.245 121.300 -0.503 0.000 2.966 951 W HA 0.403 5.064 4.660 0.001 0.000 0.406 951 W C 0.192 176.448 176.519 -0.439 0.000 1.027 951 W CA -1.134 55.617 57.345 -0.990 0.000 1.930 951 W CB -0.942 27.845 29.460 -1.121 0.000 1.144 951 W HN 0.141 nan 8.180 nan 0.000 0.626 952 M N 1.272 120.881 119.600 0.014 0.000 2.252 952 M HA -0.039 4.441 4.480 0.001 0.000 0.348 952 M C 1.489 177.925 176.300 0.226 0.000 1.334 952 M CA 0.173 55.529 55.300 0.093 0.000 1.071 952 M CB 0.684 33.309 32.600 0.043 0.000 1.763 952 M HN -0.165 nan 8.290 nan 0.000 0.452 953 I N 1.585 122.280 120.570 0.207 0.000 2.113 953 I HA -0.276 3.894 4.170 0.001 0.000 0.242 953 I C 0.974 177.163 176.117 0.120 0.000 1.057 953 I CA 1.596 63.001 61.300 0.175 0.000 1.314 953 I CB -1.069 36.991 38.000 0.099 0.000 1.022 953 I HN 0.687 nan 8.210 nan 0.000 0.408 954 D N 1.024 121.475 120.400 0.085 0.000 2.346 954 D HA 0.246 4.886 4.640 0.001 0.000 0.267 954 D C 1.273 177.615 176.300 0.072 0.000 1.320 954 D CA 0.606 54.642 54.000 0.061 0.000 0.951 954 D CB 0.880 41.703 40.800 0.039 0.000 1.079 954 D HN 0.246 nan 8.370 nan 0.000 0.509 955 A N 4.339 127.203 122.820 0.075 0.000 1.927 955 A HA -0.243 4.077 4.320 0.001 0.000 0.220 955 A C 1.751 179.367 177.584 0.054 0.000 1.185 955 A CA 1.597 53.683 52.037 0.082 0.000 0.639 955 A CB -0.277 18.762 19.000 0.064 0.000 0.820 955 A HN 0.642 nan 8.150 nan 0.000 0.451 956 D N -0.525 119.898 120.400 0.038 0.000 2.371 956 D HA 0.018 4.658 4.640 0.001 0.000 0.221 956 D C 1.602 177.906 176.300 0.008 0.000 0.986 956 D CA 0.883 54.897 54.000 0.022 0.000 0.899 956 D CB -0.020 40.792 40.800 0.021 0.000 0.902 956 D HN 0.365 nan 8.370 nan 0.000 0.530 957 S N -0.063 115.644 115.700 0.012 0.000 2.528 957 S HA 0.078 4.549 4.470 0.001 0.000 0.219 957 S C 0.942 175.528 174.600 -0.024 0.000 0.985 957 S CA -0.191 58.006 58.200 -0.005 0.000 0.914 957 S CB 0.644 63.846 63.200 0.004 0.000 0.776 957 S HN 0.123 nan 8.310 nan 0.000 0.526 958 R N 1.941 122.431 120.500 -0.016 0.000 2.679 958 R HA 0.268 4.609 4.340 0.001 0.000 0.269 958 R C -2.615 173.630 176.300 -0.092 0.000 1.076 958 R CA -1.438 54.631 56.100 -0.051 0.000 1.160 958 R CB -0.199 30.093 30.300 -0.014 0.000 1.054 958 R HN 0.062 nan 8.270 nan 0.000 0.507 959 P HA 0.037 nan 4.420 nan 0.000 0.270 959 P C -1.008 176.160 177.300 -0.220 0.000 1.223 959 P CA -0.014 62.992 63.100 -0.157 0.000 0.785 959 P CB 0.581 32.180 31.700 -0.169 0.000 0.923 960 K N 1.440 121.734 120.400 -0.176 0.000 2.144 960 K HA 0.218 4.538 4.320 0.001 0.000 0.270 960 K C 1.096 177.565 176.600 -0.218 0.000 1.005 960 K CA -0.423 55.749 56.287 -0.192 0.000 0.932 960 K CB -0.097 32.361 32.500 -0.070 0.000 1.021 960 K HN 0.302 nan 8.250 nan 0.000 0.462 961 F N 1.653 121.545 119.950 -0.096 0.000 2.147 961 F HA -0.258 4.269 4.527 0.001 0.000 0.301 961 F C 2.277 178.014 175.800 -0.105 0.000 1.084 961 F CA 1.835 59.745 58.000 -0.150 0.000 1.268 961 F CB -0.514 38.412 39.000 -0.124 0.000 1.009 961 F HN 0.596 nan 8.300 nan 0.000 0.486 962 R N 0.424 120.987 120.500 0.104 0.000 2.148 962 R HA -0.116 4.224 4.340 0.001 0.000 0.227 962 R C 1.623 177.935 176.300 0.020 0.000 1.103 962 R CA 1.723 57.857 56.100 0.056 0.000 0.983 962 R CB -0.793 29.530 30.300 0.038 0.000 0.874 962 R HN 0.309 nan 8.270 nan 0.000 0.451 963 E N 1.252 121.446 120.200 -0.010 0.000 2.112 963 E HA -0.018 4.332 4.350 0.001 0.000 0.190 963 E C 2.052 178.639 176.600 -0.022 0.000 0.979 963 E CA 0.791 57.172 56.400 -0.032 0.000 0.814 963 E CB -0.042 29.621 29.700 -0.062 0.000 0.762 963 E HN 0.259 nan 8.360 nan 0.000 0.460 964 L N 0.866 122.083 121.223 -0.011 0.000 2.079 964 L HA -0.220 4.120 4.340 0.001 0.000 0.210 964 L C 2.363 179.341 176.870 0.180 0.000 1.081 964 L CA 1.045 55.940 54.840 0.091 0.000 0.752 964 L CB -0.434 41.609 42.059 -0.026 0.000 0.896 964 L HN 0.170 nan 8.230 nan 0.000 0.433 965 I N -0.279 120.350 120.570 0.098 0.000 2.142 965 I HA -0.324 3.846 4.170 0.001 0.000 0.240 965 I C 2.432 178.593 176.117 0.073 0.000 1.078 965 I CA 1.570 62.924 61.300 0.091 0.000 1.343 965 I CB -0.271 37.760 38.000 0.052 0.000 1.046 965 I HN 0.129 nan 8.210 nan 0.000 0.405 966 I N 0.426 121.015 120.570 0.030 0.000 2.099 966 I HA -0.294 3.877 4.170 0.001 0.000 0.239 966 I C 2.667 178.761 176.117 -0.038 0.000 1.066 966 I CA 1.400 62.697 61.300 -0.005 0.000 1.324 966 I CB -0.493 37.495 38.000 -0.021 0.000 1.037 966 I HN 0.240 nan 8.210 nan 0.000 0.401 967 E N 0.568 120.722 120.200 -0.077 0.000 2.058 967 E HA -0.219 4.131 4.350 0.001 0.000 0.194 967 E C 2.170 178.617 176.600 -0.254 0.000 0.997 967 E CA 1.650 57.928 56.400 -0.204 0.000 0.801 967 E CB -0.549 28.971 29.700 -0.299 0.000 0.746 967 E HN 0.439 nan 8.360 nan 0.000 0.450 968 F N 1.056 120.955 119.950 -0.086 0.000 2.293 968 F HA -0.124 4.403 4.527 0.001 0.000 0.300 968 F C 2.786 178.527 175.800 -0.098 0.000 1.086 968 F CA 1.162 59.111 58.000 -0.085 0.000 1.375 968 F CB -0.354 38.645 39.000 -0.002 0.000 1.045 968 F HN -0.028 nan 8.300 nan 0.000 0.516 969 S N -0.009 115.738 115.700 0.079 0.000 2.383 969 S HA -0.170 4.300 4.470 0.001 0.000 0.227 969 S C 2.098 176.681 174.600 -0.028 0.000 1.026 969 S CA 1.221 59.434 58.200 0.022 0.000 0.981 969 S CB -0.163 63.048 63.200 0.017 0.000 0.818 969 S HN 0.328 nan 8.310 nan 0.000 0.472 970 K N 0.344 120.700 120.400 -0.073 0.000 2.057 970 K HA -0.008 4.312 4.320 0.001 0.000 0.207 970 K C 2.291 178.815 176.600 -0.127 0.000 1.049 970 K CA 1.752 57.984 56.287 -0.092 0.000 0.931 970 K CB -0.268 32.156 32.500 -0.127 0.000 0.714 970 K HN 0.429 nan 8.250 nan 0.000 0.440 971 M N 0.174 119.606 119.600 -0.280 0.000 2.159 971 M HA -0.140 4.340 4.480 0.001 0.000 0.263 971 M C 2.277 178.567 176.300 -0.018 0.000 1.063 971 M CA 1.456 56.513 55.300 -0.406 0.000 1.110 971 M CB -0.249 31.977 32.600 -0.622 0.000 1.374 971 M HN 0.195 nan 8.290 nan 0.000 0.411 972 A N 0.054 122.870 122.820 -0.006 0.000 2.121 972 A HA -0.097 4.223 4.320 0.001 0.000 0.218 972 A C 2.047 179.639 177.584 0.013 0.000 1.154 972 A CA 1.139 53.184 52.037 0.014 0.000 0.679 972 A CB -0.541 18.455 19.000 -0.008 0.000 0.795 972 A HN 0.436 nan 8.150 nan 0.000 0.458 973 R N -1.009 119.505 120.500 0.023 0.000 2.193 973 R HA -0.027 4.313 4.340 0.001 0.000 0.213 973 R C -0.196 176.137 176.300 0.054 0.000 1.055 973 R CA 1.096 57.212 56.100 0.026 0.000 0.995 973 R CB 0.129 30.442 30.300 0.023 0.000 0.893 973 R HN 0.347 nan 8.270 nan 0.000 0.459 974 D N -0.768 119.700 120.400 0.114 0.000 2.735 974 D HA 0.130 4.771 4.640 0.001 0.000 0.291 974 D C -2.043 174.352 176.300 0.159 0.000 1.205 974 D CA -2.002 52.067 54.000 0.115 0.000 0.777 974 D CB 1.097 41.967 40.800 0.116 0.000 1.234 974 D HN -0.145 nan 8.370 nan 0.000 0.520 975 P HA -0.123 nan 4.420 nan 0.000 0.220 975 P C 1.263 178.617 177.300 0.090 0.000 1.148 975 P CA 0.895 64.071 63.100 0.127 0.000 0.803 975 P CB 0.534 32.265 31.700 0.051 0.000 0.782 976 Q N -0.858 118.956 119.800 0.023 0.000 2.378 976 Q HA 0.003 4.343 4.340 0.001 0.000 0.205 976 Q C 2.342 178.288 176.000 -0.090 0.000 0.954 976 Q CA 0.458 56.250 55.803 -0.018 0.000 0.901 976 Q CB -0.276 28.450 28.738 -0.021 0.000 0.981 976 Q HN 0.111 nan 8.270 nan 0.000 0.483 977 R N -0.795 119.594 120.500 -0.185 0.000 2.280 977 R HA -0.110 4.230 4.340 0.001 0.000 0.207 977 R C 0.477 176.380 176.300 -0.661 0.000 1.043 977 R CA 1.070 56.906 56.100 -0.441 0.000 1.006 977 R CB 0.281 30.227 30.300 -0.591 0.000 0.885 977 R HN 0.349 nan 8.270 nan 0.000 0.467 978 Y N -1.264 119.031 120.300 -0.008 0.000 2.526 978 Y HA 0.297 4.847 4.550 0.001 0.000 0.265 978 Y C 0.233 176.135 175.900 0.004 0.000 1.092 978 Y CA -0.369 57.726 58.100 -0.008 0.000 1.277 978 Y CB 0.930 39.382 38.460 -0.015 0.000 1.228 978 Y HN -0.152 nan 8.280 nan 0.000 0.507 979 L N 0.841 122.135 121.223 0.118 0.000 2.386 979 L HA 0.594 4.935 4.340 0.001 0.000 0.271 979 L C -1.231 175.663 176.870 0.039 0.000 0.993 979 L CA -1.018 53.866 54.840 0.073 0.000 0.819 979 L CB 2.588 44.690 42.059 0.070 0.000 1.294 979 L HN -0.340 nan 8.230 nan 0.000 0.414 980 V N 4.863 124.796 119.914 0.032 0.000 2.304 980 V HA 0.467 4.587 4.120 0.001 0.000 0.278 980 V C -0.150 175.970 176.094 0.043 0.000 1.018 980 V CA -0.170 62.143 62.300 0.021 0.000 0.814 980 V CB 1.277 33.102 31.823 0.004 0.000 1.021 980 V HN 0.495 nan 8.190 nan 0.000 0.440 981 I N 5.043 125.643 120.570 0.050 0.000 2.447 981 I HA 0.339 4.509 4.170 0.001 0.000 0.287 981 I C -0.058 176.082 176.117 0.038 0.000 1.023 981 I CA -0.880 60.464 61.300 0.074 0.000 1.083 981 I CB 2.297 40.370 38.000 0.122 0.000 1.245 981 I HN 0.565 nan 8.210 nan 0.000 0.434 982 Q N 5.547 125.360 119.800 0.022 0.000 2.275 982 Q HA 0.084 4.424 4.340 0.001 0.000 0.293 982 Q C 0.846 176.842 176.000 -0.006 0.000 1.129 982 Q CA 0.636 56.438 55.803 -0.000 0.000 0.971 982 Q CB -0.233 28.496 28.738 -0.015 0.000 1.098 982 Q HN 1.013 nan 8.270 nan 0.000 0.386 983 G N 2.952 111.750 108.800 -0.003 0.000 2.143 983 G HA2 -0.318 3.643 3.960 0.001 0.000 0.249 983 G HA3 -0.318 3.643 3.960 0.001 0.000 0.249 983 G C 0.550 175.452 174.900 0.004 0.000 0.981 983 G CA 0.232 45.329 45.100 -0.005 0.000 0.665 983 G HN 0.628 nan 8.290 nan 0.000 0.528 984 D N 1.521 121.929 120.400 0.014 0.000 2.127 984 D HA -0.174 4.466 4.640 0.001 0.000 0.190 984 D C 2.464 178.777 176.300 0.022 0.000 1.000 984 D CA 1.728 55.743 54.000 0.025 0.000 0.839 984 D CB -0.096 40.722 40.800 0.030 0.000 0.955 984 D HN 0.669 nan 8.370 nan 0.000 0.446 985 E N 0.720 120.929 120.200 0.015 0.000 2.333 985 E HA -0.233 4.117 4.350 0.001 0.000 0.200 985 E C 1.303 177.912 176.600 0.014 0.000 1.010 985 E CA 0.983 57.392 56.400 0.013 0.000 0.841 985 E CB -0.590 29.114 29.700 0.007 0.000 0.757 985 E HN 0.492 nan 8.360 nan 0.000 0.508 986 R N 0.010 120.516 120.500 0.011 0.000 2.468 986 R HA 0.383 4.723 4.340 0.001 0.000 0.280 986 R C 0.539 176.843 176.300 0.007 0.000 0.963 986 R CA -0.212 55.893 56.100 0.008 0.000 1.083 986 R CB 0.111 30.412 30.300 0.002 0.000 1.200 986 R HN 0.095 nan 8.270 nan 0.000 0.541 987 M N 1.599 121.205 119.600 0.011 0.000 2.180 987 M HA 0.237 4.718 4.480 0.001 0.000 0.358 987 M C 0.056 176.356 176.300 0.001 0.000 1.233 987 M CA 0.102 55.401 55.300 -0.002 0.000 1.114 987 M CB 1.123 33.718 32.600 -0.008 0.000 1.594 987 M HN 0.343 nan 8.290 nan 0.000 0.467 988 H N 3.065 122.121 119.070 -0.024 0.000 2.679 988 H HA 0.856 5.412 4.556 0.001 0.000 0.360 988 H C -1.660 173.616 175.328 -0.086 0.000 1.105 988 H CA -0.898 55.137 56.048 -0.022 0.000 1.196 988 H CB 1.500 31.269 29.762 0.011 0.000 1.636 988 H HN 0.797 nan 8.280 nan 0.000 0.531 1002 M N -1.734 117.871 119.600 0.008 0.000 1.705 1002 M HA 0.819 5.299 4.480 0.001 0.000 0.230 1002 M C 0.941 177.235 176.300 -0.011 0.000 2.136 1002 M CA 2.018 57.316 55.300 -0.003 0.000 0.802 1002 M CB -0.606 32.000 32.600 0.011 0.000 1.938 1002 M HN 1.565 nan 8.290 nan 0.000 0.642 1003 D N 0.079 120.478 120.400 -0.002 0.000 3.180 1003 D HA 0.634 5.274 4.640 0.001 0.000 0.226 1003 D C 1.002 177.303 176.300 0.003 0.000 1.252 1003 D CA 0.889 54.889 54.000 -0.001 0.000 1.287 1003 D CB 0.272 41.074 40.800 0.003 0.000 0.919 1003 D HN 0.794 nan 8.370 nan 0.000 0.186 1004 E N -1.921 118.282 120.200 0.005 0.000 2.762 1004 E HA 0.503 4.853 4.350 0.001 0.000 0.193 1004 E C 1.849 178.452 176.600 0.005 0.000 0.700 1004 E CA 0.418 56.822 56.400 0.006 0.000 1.196 1004 E CB 0.738 30.442 29.700 0.006 0.000 1.804 1004 E HN 0.358 nan 8.360 nan 0.000 0.381 1005 E N 0.347 120.550 120.200 0.005 0.000 2.042 1005 E HA -0.002 4.349 4.350 0.001 0.000 0.189 1005 E C 0.831 177.432 176.600 0.002 0.000 0.974 1005 E CA 1.327 57.730 56.400 0.004 0.000 0.806 1005 E CB -1.099 28.603 29.700 0.003 0.000 0.769 1005 E HN 0.553 nan 8.360 nan 0.000 0.451 1006 D N 0.603 121.003 120.400 0.001 0.000 2.608 1006 D HA 0.467 5.107 4.640 0.001 0.000 0.224 1006 D C 0.494 176.792 176.300 -0.003 0.000 1.123 1006 D CA -0.170 53.829 54.000 -0.002 0.000 1.030 1006 D CB -0.324 40.473 40.800 -0.004 0.000 1.093 1006 D HN 0.192 nan 8.370 nan 0.000 0.497 1007 M N 0.120 119.719 119.600 -0.001 0.000 2.603 1007 M HA 0.165 4.645 4.480 0.001 0.000 0.380 1007 M C 0.364 176.664 176.300 -0.001 0.000 1.158 1007 M CA -0.238 55.062 55.300 -0.001 0.000 0.921 1007 M CB 0.636 33.239 32.600 0.004 0.000 1.417 1007 M HN 0.224 nan 8.290 nan 0.000 0.523 1008 D N 1.531 121.929 120.400 -0.003 0.000 2.144 1008 D HA -0.116 4.524 4.640 0.001 0.000 0.199 1008 D C 0.968 177.265 176.300 -0.006 0.000 0.984 1008 D CA 1.388 55.386 54.000 -0.003 0.000 0.834 1008 D CB 0.364 41.161 40.800 -0.004 0.000 0.955 1008 D HN 0.273 nan 8.370 nan 0.000 0.465 1009 D N -0.315 120.077 120.400 -0.014 0.000 2.340 1009 D HA 0.039 4.680 4.640 0.001 0.000 0.217 1009 D C -0.082 176.201 176.300 -0.028 0.000 1.081 1009 D CA -0.024 53.962 54.000 -0.023 0.000 0.842 1009 D CB 0.697 41.475 40.800 -0.036 0.000 0.934 1009 D HN -0.001 nan 8.370 nan 0.000 0.511 1010 V N 1.357 121.261 119.914 -0.017 0.000 2.655 1010 V HA 0.078 4.199 4.120 0.001 0.000 0.300 1010 V C 0.475 176.566 176.094 -0.005 0.000 1.044 1010 V CA 0.054 62.345 62.300 -0.015 0.000 1.095 1010 V CB 1.572 33.393 31.823 -0.003 0.000 0.952 1010 V HN -0.163 nan 8.190 nan 0.000 0.485 1011 V N 3.846 123.755 119.914 -0.009 0.000 2.623 1011 V HA 0.282 4.403 4.120 0.001 0.000 0.304 1011 V C -0.320 175.791 176.094 0.029 0.000 1.054 1011 V CA -0.917 61.394 62.300 0.018 0.000 0.882 1011 V CB 2.029 33.868 31.823 0.028 0.000 1.002 1011 V HN 0.965 nan 8.190 nan 0.000 0.424 1012 D N 3.025 123.453 120.400 0.047 0.000 2.382 1012 D HA 0.394 5.034 4.640 0.001 0.000 0.240 1012 D C 1.289 177.641 176.300 0.087 0.000 1.146 1012 D CA 0.647 54.679 54.000 0.053 0.000 0.897 1012 D CB 1.803 42.632 40.800 0.047 0.000 1.197 1012 D HN 0.690 nan 8.370 nan 0.000 0.432 1013 A N 2.986 125.860 122.820 0.090 0.000 1.917 1013 A HA -0.233 4.087 4.320 0.001 0.000 0.219 1013 A C 1.745 179.410 177.584 0.135 0.000 1.182 1013 A CA 1.703 53.828 52.037 0.146 0.000 0.633 1013 A CB -0.520 18.550 19.000 0.117 0.000 0.819 1013 A HN 0.753 nan 8.150 nan 0.000 0.448 1014 D N -0.571 119.871 120.400 0.071 0.000 2.311 1014 D HA -0.094 4.546 4.640 0.001 0.000 0.212 1014 D C 1.117 177.450 176.300 0.055 0.000 0.972 1014 D CA 1.294 55.322 54.000 0.048 0.000 0.887 1014 D CB -0.108 40.712 40.800 0.033 0.000 0.915 1014 D HN 0.572 nan 8.370 nan 0.000 0.497 1015 E N -1.133 119.117 120.200 0.082 0.000 2.498 1015 E HA 0.048 4.398 4.350 0.001 0.000 0.203 1015 E C -0.356 176.314 176.600 0.117 0.000 1.013 1015 E CA -0.261 56.184 56.400 0.074 0.000 0.927 1015 E CB 0.191 29.930 29.700 0.066 0.000 1.012 1015 E HN 0.262 nan 8.360 nan 0.000 0.482 1016 Y N 1.059 121.368 120.300 0.015 0.000 2.595 1016 Y HA 0.391 4.941 4.550 0.001 0.000 0.336 1016 Y C -0.982 174.934 175.900 0.026 0.000 0.996 1016 Y CA -0.936 57.174 58.100 0.016 0.000 1.260 1016 Y CB 0.062 38.539 38.460 0.028 0.000 1.108 1016 Y HN -0.150 nan 8.280 nan 0.000 0.509 1017 L N 5.995 126.997 121.223 -0.368 0.000 2.343 1017 L HA 0.459 4.799 4.340 0.001 0.000 0.275 1017 L C -0.764 175.846 176.870 -0.433 0.000 1.056 1017 L CA -0.539 54.116 54.840 -0.309 0.000 0.804 1017 L CB 1.302 43.269 42.059 -0.153 0.000 1.203 1017 L HN 0.495 nan 8.230 nan 0.000 0.440 1018 I N 2.705 123.113 120.570 -0.271 0.000 2.466 1018 I HA 0.396 4.567 4.170 0.001 0.000 0.289 1018 I C -1.511 174.543 176.117 -0.106 0.000 1.026 1018 I CA -1.962 59.215 61.300 -0.204 0.000 1.078 1018 I CB 1.103 39.030 38.000 -0.122 0.000 1.249 1018 I HN 0.577 nan 8.210 nan 0.000 0.429 1019 P HA 0.000 nan 4.420 nan 0.000 0.216 1019 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 1019 P CB 0.000 31.678 31.700 -0.036 0.000 0.726