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 2r4b_1_B DATA FIRST_RESID 694 DATA SEQUENCE LVEPLTPSGT APNQAQLRIL KETELKRVKV LGSGAFGTVY KGIWVPEGET DATA SEQUENCE VKIPVAIKIL XXXXXXXANV EFMDEALIMA SMDHPHLVRL LGVCLSPTIQ DATA SEQUENCE LVTQLMPHGC LLEYVHEHKD NIGSQLLLNW CVQIAKGMMY LEERRLVHRD DATA SEQUENCE LAARNVLVKS PNHVKITDFG LARLLEGDEK EYNADGGKMP IKWMALECIH DATA SEQUENCE YRKFTHQSDV WSYGVTIWEL MTFGGKPYDG IPTREIPDLL EKGERLPQPP DATA SEQUENCE ICTIDVYMVM VKCWMIDADS RPKFKELAAE FSRMARDPQR YLVIQGDD 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 694 L HA 0.000 nan 4.340 nan 0.000 0.249 694 L C 0.000 176.871 176.870 0.002 0.000 1.165 694 L CA 0.000 54.841 54.840 0.002 0.000 0.813 694 L CB 0.000 42.060 42.059 0.002 0.000 0.961 695 V N -0.044 119.871 119.914 0.002 0.000 2.630 695 V HA 0.401 4.519 4.120 -0.002 0.000 0.305 695 V C -0.176 175.919 176.094 0.002 0.000 1.046 695 V CA -0.587 61.714 62.300 0.002 0.000 0.934 695 V CB 1.704 33.529 31.823 0.002 0.000 1.003 695 V HN 0.691 nan 8.190 nan 0.000 0.451 696 E N 4.100 124.301 120.200 0.002 0.000 2.344 696 E HA 0.290 4.639 4.350 -0.002 0.000 0.270 696 E C -2.400 174.202 176.600 0.002 0.000 1.021 696 E CA -1.390 55.012 56.400 0.002 0.000 0.887 696 E CB 0.571 30.273 29.700 0.002 0.000 0.997 696 E HN 0.464 nan 8.360 nan 0.000 0.429 697 P HA -0.016 nan 4.420 nan 0.000 0.261 697 P C -0.987 176.314 177.300 0.001 0.000 1.203 697 P CA -0.165 62.936 63.100 0.002 0.000 0.767 697 P CB 0.253 31.954 31.700 0.001 0.000 0.785 698 L N 4.252 125.476 121.223 0.001 0.000 2.380 698 L HA 0.296 4.634 4.340 -0.002 0.000 0.273 698 L C 0.403 177.274 176.870 0.001 0.000 1.138 698 L CA 1.145 55.986 54.840 0.001 0.000 0.832 698 L CB 0.561 42.621 42.059 0.002 0.000 1.124 698 L HN 0.356 nan 8.230 nan 0.000 0.454 699 T N 4.568 119.123 114.554 0.001 0.000 3.201 699 T HA 0.282 4.631 4.350 -0.002 0.000 0.338 699 T C -2.407 172.294 174.700 0.001 0.000 1.095 699 T CA -0.749 61.351 62.100 0.001 0.000 1.426 699 T CB 0.413 69.282 68.868 0.001 0.000 0.956 699 T HN 0.458 nan 8.240 nan 0.000 0.551 700 P HA 0.356 nan 4.420 nan 0.000 0.271 700 P C -0.398 176.902 177.300 -0.000 0.000 1.226 700 P CA -0.319 62.781 63.100 0.000 0.000 0.765 700 P CB 0.743 32.443 31.700 0.001 0.000 0.835 701 S N 0.704 116.403 115.700 -0.001 0.000 2.451 701 S HA 0.458 4.927 4.470 -0.002 0.000 0.301 701 S C 1.165 175.764 174.600 -0.002 0.000 1.116 701 S CA -0.394 57.805 58.200 -0.002 0.000 1.093 701 S CB 1.513 64.712 63.200 -0.002 0.000 1.017 701 S HN 0.538 nan 8.310 nan 0.000 0.482 702 G N 2.052 110.851 108.800 -0.002 0.000 2.916 702 G HA2 0.131 4.090 3.960 -0.002 0.000 0.205 702 G HA3 0.131 4.090 3.960 -0.002 0.000 0.205 702 G C 0.314 175.212 174.900 -0.003 0.000 1.163 702 G CA -0.234 44.865 45.100 -0.002 0.000 0.821 702 G HN 0.732 nan 8.290 nan 0.000 0.515 703 T N 1.713 116.264 114.554 -0.004 0.000 2.853 703 T HA 0.446 4.794 4.350 -0.002 0.000 0.298 703 T C 0.819 175.517 174.700 -0.002 0.000 0.978 703 T CA 0.015 62.112 62.100 -0.006 0.000 1.152 703 T CB 1.272 70.135 68.868 -0.008 0.000 0.914 703 T HN 0.377 nan 8.240 nan 0.000 0.539 704 A N 5.982 128.801 122.820 -0.001 0.000 2.445 704 A HA 0.469 4.787 4.320 -0.002 0.000 0.242 704 A C -1.437 176.150 177.584 0.005 0.000 1.075 704 A CA -1.297 50.742 52.037 0.003 0.000 0.777 704 A CB -0.437 18.566 19.000 0.006 0.000 1.013 704 A HN 0.656 nan 8.150 nan 0.000 0.493 705 P HA 0.023 nan 4.420 nan 0.000 0.266 705 P C -0.721 176.587 177.300 0.012 0.000 1.195 705 P CA -0.257 62.849 63.100 0.009 0.000 0.768 705 P CB 0.332 32.038 31.700 0.010 0.000 0.838 706 N N 2.430 121.138 118.700 0.012 0.000 2.482 706 N HA 0.018 4.756 4.740 -0.002 0.000 0.242 706 N C 0.298 175.820 175.510 0.020 0.000 1.100 706 N CA 0.171 53.231 53.050 0.017 0.000 0.946 706 N CB 0.092 38.587 38.487 0.014 0.000 1.227 706 N HN 0.305 nan 8.380 nan 0.000 0.508 707 Q N 1.349 121.163 119.800 0.023 0.000 2.222 707 Q HA 0.283 4.621 4.340 -0.002 0.000 0.206 707 Q C 0.043 176.060 176.000 0.028 0.000 0.877 707 Q CA -0.442 55.375 55.803 0.024 0.000 0.958 707 Q CB 0.449 29.201 28.738 0.022 0.000 1.075 707 Q HN 0.653 nan 8.270 nan 0.000 0.483 708 A N 1.233 124.072 122.820 0.031 0.000 2.565 708 A HA -0.027 4.292 4.320 -0.002 0.000 0.237 708 A C 0.178 177.781 177.584 0.031 0.000 1.053 708 A CA 0.220 52.278 52.037 0.035 0.000 0.755 708 A CB 0.308 19.331 19.000 0.038 0.000 0.980 708 A HN 0.181 nan 8.150 nan 0.000 0.506 709 Q N 0.240 120.060 119.800 0.035 0.000 2.243 709 Q HA 0.505 4.844 4.340 -0.002 0.000 0.252 709 Q C -1.162 174.856 176.000 0.030 0.000 0.909 709 Q CA -0.481 55.344 55.803 0.036 0.000 0.922 709 Q CB 1.681 30.448 28.738 0.048 0.000 1.215 709 Q HN 0.566 nan 8.270 nan 0.000 0.427 710 L N 2.954 124.192 121.223 0.025 0.000 2.376 710 L HA 0.401 4.739 4.340 -0.002 0.000 0.275 710 L C -0.797 176.084 176.870 0.019 0.000 0.987 710 L CA -0.167 54.680 54.840 0.012 0.000 0.828 710 L CB 1.365 43.426 42.059 0.003 0.000 1.249 710 L HN 0.473 nan 8.230 nan 0.000 0.409 711 R N 6.045 126.549 120.500 0.008 0.000 2.265 711 R HA 0.530 4.868 4.340 -0.002 0.000 0.319 711 R C -0.832 175.459 176.300 -0.015 0.000 1.006 711 R CA -0.902 55.213 56.100 0.024 0.000 0.880 711 R CB 1.274 31.620 30.300 0.077 0.000 1.077 711 R HN 0.447 nan 8.270 nan 0.000 0.454 712 I N 5.765 126.342 120.570 0.012 0.000 2.322 712 I HA 0.171 4.340 4.170 -0.002 0.000 0.292 712 I C 0.293 176.416 176.117 0.010 0.000 1.060 712 I CA -0.305 60.996 61.300 0.002 0.000 1.309 712 I CB 0.237 38.247 38.000 0.017 0.000 1.415 712 I HN 0.431 nan 8.210 nan 0.000 0.492 713 L N 5.585 126.789 121.223 -0.031 0.000 2.307 713 L HA 0.448 4.786 4.340 -0.002 0.000 0.282 713 L C 0.949 177.825 176.870 0.011 0.000 1.051 713 L CA -0.862 53.976 54.840 -0.004 0.000 0.804 713 L CB 0.421 42.395 42.059 -0.142 0.000 1.197 713 L HN 0.647 nan 8.230 nan 0.000 0.431 714 K N 1.368 121.801 120.400 0.055 0.000 2.382 714 K HA 0.036 4.354 4.320 -0.002 0.000 0.275 714 K C 0.898 177.513 176.600 0.026 0.000 1.009 714 K CA 0.013 56.322 56.287 0.037 0.000 0.970 714 K CB 0.238 32.768 32.500 0.051 0.000 0.934 714 K HN 0.863 nan 8.250 nan 0.000 0.479 715 E N 0.552 120.753 120.200 0.002 0.000 2.219 715 E HA -0.192 4.157 4.350 -0.002 0.000 0.198 715 E C 1.613 178.214 176.600 0.002 0.000 0.998 715 E CA 2.055 58.446 56.400 -0.014 0.000 0.818 715 E CB 0.017 29.703 29.700 -0.023 0.000 0.741 715 E HN 0.852 nan 8.360 nan 0.000 0.477 716 T N -2.921 111.646 114.554 0.021 0.000 3.100 716 T HA 0.086 4.434 4.350 -0.002 0.000 0.253 716 T C 1.233 175.970 174.700 0.062 0.000 1.118 716 T CA 0.154 62.272 62.100 0.029 0.000 1.058 716 T CB 0.121 69.001 68.868 0.021 0.000 0.953 716 T HN 0.132 nan 8.240 nan 0.000 0.515 717 E N 0.470 120.734 120.200 0.107 0.000 2.427 717 E HA 0.213 4.562 4.350 -0.002 0.000 0.196 717 E C -0.062 176.695 176.600 0.262 0.000 1.028 717 E CA 0.242 56.766 56.400 0.208 0.000 0.864 717 E CB 0.059 29.974 29.700 0.357 0.000 0.813 717 E HN 0.544 nan 8.360 nan 0.000 0.514 718 L N 0.244 121.550 121.223 0.139 0.000 2.346 718 L HA 0.376 4.715 4.340 -0.002 0.000 0.276 718 L C -0.409 176.484 176.870 0.038 0.000 1.006 718 L CA -0.760 54.140 54.840 0.100 0.000 0.817 718 L CB 2.051 44.116 42.059 0.011 0.000 1.272 718 L HN -0.326 nan 8.230 nan 0.000 0.421 719 K N 2.702 123.126 120.400 0.040 0.000 2.443 719 K HA 0.581 4.900 4.320 -0.002 0.000 0.252 719 K C -0.653 175.945 176.600 -0.003 0.000 0.933 719 K CA -0.719 55.573 56.287 0.008 0.000 0.792 719 K CB 2.012 34.525 32.500 0.023 0.000 1.185 719 K HN 0.642 nan 8.250 nan 0.000 0.425 720 R N 1.731 122.204 120.500 -0.045 0.000 2.500 720 R HA 0.506 4.845 4.340 -0.002 0.000 0.275 720 R C 0.592 176.907 176.300 0.025 0.000 1.051 720 R CA -0.469 55.612 56.100 -0.032 0.000 1.088 720 R CB 1.323 31.521 30.300 -0.170 0.000 1.063 720 R HN 0.423 nan 8.270 nan 0.000 0.511 721 V N 0.302 120.260 119.914 0.074 0.000 3.054 721 V HA 0.251 4.370 4.120 -0.002 0.000 0.227 721 V C 0.344 176.490 176.094 0.086 0.000 1.252 721 V CA 1.457 63.797 62.300 0.066 0.000 1.279 721 V CB 0.533 32.389 31.823 0.055 0.000 1.118 721 V HN 0.827 nan 8.190 nan 0.000 0.504 722 K N -0.761 119.709 120.400 0.118 0.000 2.507 722 K HA 0.779 5.097 4.320 -0.002 0.000 0.284 722 K C -1.266 175.405 176.600 0.118 0.000 1.038 722 K CA -0.182 56.168 56.287 0.105 0.000 0.903 722 K CB 1.309 33.840 32.500 0.052 0.000 1.531 722 K HN -0.106 nan 8.250 nan 0.000 0.430 723 V N 2.366 122.286 119.914 0.009 0.000 2.407 723 V HA 0.310 4.429 4.120 -0.002 0.000 0.278 723 V C 1.165 177.195 176.094 -0.108 0.000 1.037 723 V CA -0.381 61.823 62.300 -0.160 0.000 0.900 723 V CB 1.006 32.693 31.823 -0.226 0.000 0.983 723 V HN 0.749 nan 8.190 nan 0.000 0.459 724 L N 4.002 125.153 121.223 -0.120 0.000 2.418 724 L HA 0.437 4.776 4.340 -0.002 0.000 0.218 724 L C 1.044 177.865 176.870 -0.081 0.000 1.125 724 L CA 0.991 55.789 54.840 -0.071 0.000 0.835 724 L CB 0.012 42.042 42.059 -0.047 0.000 0.953 724 L HN 0.895 nan 8.230 nan 0.000 0.454 725 G N -1.197 107.528 108.800 -0.126 0.000 2.347 725 G HA2 0.339 4.298 3.960 -0.002 0.000 0.303 725 G HA3 0.339 4.298 3.960 -0.002 0.000 0.303 725 G C -1.389 173.433 174.900 -0.130 0.000 1.481 725 G CA -0.083 44.956 45.100 -0.102 0.000 0.914 725 G HN 0.027 nan 8.290 nan 0.000 0.638 726 S N -1.196 114.451 115.700 -0.087 0.000 2.638 726 S HA 1.060 5.529 4.470 -0.002 0.000 0.274 726 S C 0.155 174.742 174.600 -0.021 0.000 1.157 726 S CA 0.368 58.525 58.200 -0.072 0.000 0.826 726 S CB 1.811 64.953 63.200 -0.096 0.000 1.139 726 S HN 2.827 nan 8.310 nan 0.000 0.474 727 G N -0.196 108.601 108.800 -0.005 0.000 2.367 727 G HA2 0.580 4.538 3.960 -0.002 0.000 0.272 727 G HA3 0.580 4.538 3.960 -0.002 0.000 0.272 727 G C 0.570 175.451 174.900 -0.032 0.000 1.271 727 G CA 0.044 45.147 45.100 0.005 0.000 0.893 727 G HN 1.593 nan 8.290 nan 0.000 0.485 728 A N -0.910 121.841 122.820 -0.115 0.000 2.084 728 A HA 0.177 4.495 4.320 -0.002 0.000 0.221 728 A C 1.815 179.080 177.584 -0.531 0.000 1.161 728 A CA 2.512 54.315 52.037 -0.390 0.000 0.653 728 A CB -0.572 18.048 19.000 -0.634 0.000 0.802 728 A HN 0.759 nan 8.150 nan 0.000 0.457 729 F N -1.615 118.315 119.950 -0.033 0.000 2.717 729 F HA 0.451 4.977 4.527 -0.002 0.000 0.295 729 F C 1.380 177.165 175.800 -0.026 0.000 1.117 729 F CA 0.647 58.629 58.000 -0.030 0.000 1.361 729 F CB 0.351 39.328 39.000 -0.039 0.000 1.112 729 F HN 0.439 nan 8.300 nan 0.000 0.594 730 G N -0.349 108.509 108.800 0.097 0.000 2.361 730 G HA2 0.164 4.123 3.960 -0.002 0.000 0.331 730 G HA3 0.164 4.123 3.960 -0.002 0.000 0.331 730 G C -1.213 173.696 174.900 0.015 0.000 1.324 730 G CA -1.115 44.014 45.100 0.050 0.000 0.984 730 G HN -0.166 nan 8.290 nan 0.000 0.586 731 T N 0.302 114.851 114.554 -0.008 0.000 2.795 731 T HA 0.578 4.927 4.350 -0.002 0.000 0.282 731 T C 0.121 174.729 174.700 -0.153 0.000 0.980 731 T CA -0.385 61.635 62.100 -0.134 0.000 1.012 731 T CB 1.684 70.424 68.868 -0.214 0.000 0.936 731 T HN 0.823 nan 8.240 nan 0.000 0.457 732 V N 4.386 124.165 119.914 -0.225 0.000 2.370 732 V HA 0.396 4.514 4.120 -0.002 0.000 0.279 732 V C -0.974 174.967 176.094 -0.254 0.000 1.029 732 V CA -0.839 61.382 62.300 -0.132 0.000 0.870 732 V CB 0.312 32.089 31.823 -0.075 0.000 0.984 732 V HN 0.795 nan 8.190 nan 0.000 0.451 733 Y N 2.769 123.062 120.300 -0.011 0.000 2.377 733 Y HA 0.426 4.975 4.550 -0.002 0.000 0.339 733 Y C 0.494 176.391 175.900 -0.005 0.000 1.011 733 Y CA -0.753 57.343 58.100 -0.007 0.000 1.093 733 Y CB 1.466 39.922 38.460 -0.007 0.000 1.201 733 Y HN 0.455 nan 8.280 nan 0.000 0.455 734 K N 2.009 122.491 120.400 0.138 0.000 2.368 734 K HA 0.483 4.802 4.320 -0.002 0.000 0.282 734 K C -0.105 176.561 176.600 0.111 0.000 1.035 734 K CA 0.100 56.444 56.287 0.094 0.000 0.973 734 K CB 0.213 32.749 32.500 0.060 0.000 0.957 734 K HN 0.989 nan 8.250 nan 0.000 0.474 735 G N 3.119 111.971 108.800 0.086 0.000 2.708 735 G HA2 0.589 4.548 3.960 -0.002 0.000 0.289 735 G HA3 0.589 4.548 3.960 -0.002 0.000 0.289 735 G C -1.457 173.492 174.900 0.081 0.000 1.416 735 G CA -0.824 44.322 45.100 0.076 0.000 0.829 735 G HN 0.546 nan 8.290 nan 0.000 0.480 736 I N -0.041 120.582 120.570 0.088 0.000 2.465 736 I HA 0.386 4.554 4.170 -0.002 0.000 0.291 736 I C -1.344 174.887 176.117 0.191 0.000 1.014 736 I CA -0.565 60.802 61.300 0.112 0.000 1.093 736 I CB 2.436 40.475 38.000 0.066 0.000 1.267 736 I HN 0.525 nan 8.210 nan 0.000 0.431 737 W N 7.838 129.134 121.300 -0.005 0.000 2.329 737 W HA 0.626 5.285 4.660 -0.002 0.000 0.312 737 W C -1.458 175.058 176.519 -0.006 0.000 1.054 737 W CA -1.116 56.225 57.345 -0.006 0.000 1.245 737 W CB 1.208 30.666 29.460 -0.004 0.000 1.255 737 W HN 0.099 nan 8.180 nan 0.000 0.436 738 V N 10.072 129.955 119.914 -0.051 0.000 2.294 738 V HA 0.249 4.367 4.120 -0.002 0.000 0.272 738 V C -1.745 174.115 176.094 -0.390 0.000 1.027 738 V CA -1.936 60.217 62.300 -0.246 0.000 0.823 738 V CB 0.557 32.333 31.823 -0.079 0.000 1.030 738 V HN 0.413 nan 8.190 nan 0.000 0.457 739 P HA -0.039 nan 4.420 nan 0.000 0.269 739 P C 0.148 177.350 177.300 -0.162 0.000 1.205 739 P CA 0.198 62.966 63.100 -0.552 0.000 0.780 739 P CB 0.434 31.738 31.700 -0.660 0.000 0.858 740 E N 1.368 121.559 120.200 -0.014 0.000 2.238 740 E HA 0.320 4.669 4.350 -0.002 0.000 0.264 740 E C 1.304 177.891 176.600 -0.021 0.000 1.136 740 E CA 0.788 57.196 56.400 0.013 0.000 0.929 740 E CB -1.456 28.279 29.700 0.058 0.000 1.010 740 E HN 0.831 nan 8.360 nan 0.000 0.440 741 G N 3.741 112.523 108.800 -0.031 0.000 2.141 741 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.231 741 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.231 741 G C 0.033 174.901 174.900 -0.054 0.000 0.984 741 G CA 0.278 45.358 45.100 -0.033 0.000 0.660 741 G HN 0.582 nan 8.290 nan 0.000 0.525 742 E N -0.580 119.569 120.200 -0.085 0.000 2.277 742 E HA 0.631 4.979 4.350 -0.002 0.000 0.266 742 E C -0.009 176.530 176.600 -0.102 0.000 0.901 742 E CA -0.560 55.778 56.400 -0.104 0.000 0.782 742 E CB 1.382 30.989 29.700 -0.155 0.000 1.228 742 E HN 0.052 nan 8.360 nan 0.000 0.424 743 T N 0.543 115.045 114.554 -0.087 0.000 3.242 743 T HA 0.163 4.512 4.350 -0.002 0.000 0.253 743 T C -0.204 174.446 174.700 -0.084 0.000 0.946 743 T CA -0.333 61.723 62.100 -0.074 0.000 0.944 743 T CB -0.555 68.283 68.868 -0.050 0.000 1.122 743 T HN 0.278 nan 8.240 nan 0.000 0.546 744 V N -2.023 117.818 119.914 -0.123 0.000 2.347 744 V HA 0.862 4.981 4.120 -0.002 0.000 0.280 744 V C 0.025 176.036 176.094 -0.139 0.000 1.021 744 V CA -1.279 60.945 62.300 -0.126 0.000 0.847 744 V CB 0.382 32.118 31.823 -0.145 0.000 0.990 744 V HN 0.240 nan 8.190 nan 0.000 0.444 745 K N 6.086 126.436 120.400 -0.083 0.000 2.222 745 K HA 0.565 4.883 4.320 -0.002 0.000 0.243 745 K C -0.104 176.479 176.600 -0.028 0.000 1.160 745 K CA -0.307 55.949 56.287 -0.053 0.000 1.090 745 K CB -0.472 32.013 32.500 -0.025 0.000 1.694 745 K HN 0.882 nan 8.250 nan 0.000 0.361 746 I N 3.853 124.398 120.570 -0.041 0.000 2.587 746 I HA 0.079 4.248 4.170 -0.002 0.000 0.284 746 I C -1.887 174.288 176.117 0.096 0.000 1.134 746 I CA -1.787 59.529 61.300 0.027 0.000 1.410 746 I CB 1.032 39.062 38.000 0.050 0.000 1.392 746 I HN 0.395 nan 8.210 nan 0.000 0.545 747 P HA 0.121 nan 4.420 nan 0.000 0.271 747 P C -0.564 176.791 177.300 0.092 0.000 1.233 747 P CA 0.075 63.218 63.100 0.071 0.000 0.764 747 P CB 0.942 32.665 31.700 0.038 0.000 0.825 748 V N 0.551 120.524 119.914 0.098 0.000 3.141 748 V HA 0.955 5.074 4.120 -0.002 0.000 0.312 748 V C -0.684 175.442 176.094 0.052 0.000 1.157 748 V CA -1.616 60.734 62.300 0.084 0.000 1.041 748 V CB 1.738 33.625 31.823 0.106 0.000 1.071 748 V HN 0.565 nan 8.190 nan 0.000 0.441 749 A N 2.051 124.888 122.820 0.028 0.000 2.330 749 A HA 0.929 5.248 4.320 -0.002 0.000 0.327 749 A C -0.669 176.928 177.584 0.022 0.000 1.155 749 A CA -0.716 51.338 52.037 0.028 0.000 0.803 749 A CB 0.737 19.739 19.000 0.004 0.000 1.208 749 A HN 0.913 nan 8.150 nan 0.000 0.477 750 I N 1.408 122.018 120.570 0.068 0.000 2.406 750 I HA 0.416 4.585 4.170 -0.002 0.000 0.290 750 I C -0.038 176.157 176.117 0.129 0.000 0.999 750 I CA -0.408 60.930 61.300 0.064 0.000 1.124 750 I CB 2.008 40.038 38.000 0.048 0.000 1.289 750 I HN 0.657 nan 8.210 nan 0.000 0.441 751 K N 6.333 126.777 120.400 0.073 0.000 2.358 751 K HA 0.656 4.975 4.320 -0.002 0.000 0.260 751 K C -1.413 175.239 176.600 0.087 0.000 0.956 751 K CA -0.570 55.767 56.287 0.084 0.000 0.834 751 K CB 1.246 33.766 32.500 0.033 0.000 1.102 751 K HN 0.472 nan 8.250 nan 0.000 0.431 752 I N 5.488 126.134 120.570 0.126 0.000 2.354 752 I HA 0.261 4.429 4.170 -0.002 0.000 0.292 752 I C -0.104 176.048 176.117 0.058 0.000 0.989 752 I CA -0.442 60.907 61.300 0.083 0.000 1.188 752 I CB 1.428 39.502 38.000 0.123 0.000 1.342 752 I HN 0.524 nan 8.210 nan 0.000 0.457 762 N N 0.919 119.652 118.700 0.055 0.000 2.453 762 N HA 0.002 4.741 4.740 -0.002 0.000 0.183 762 N C 1.422 177.010 175.510 0.129 0.000 1.041 762 N CA 1.390 54.490 53.050 0.084 0.000 0.900 762 N CB -0.091 38.402 38.487 0.010 0.000 0.961 762 N HN 0.343 nan 8.380 nan 0.000 0.443 763 V N 1.049 121.013 119.914 0.084 0.000 2.261 763 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 763 V C 2.640 178.780 176.094 0.076 0.000 1.047 763 V CA 2.454 64.795 62.300 0.069 0.000 1.015 763 V CB -1.157 30.692 31.823 0.042 0.000 0.642 763 V HN 0.533 nan 8.190 nan 0.000 0.446 764 E N -0.646 119.601 120.200 0.078 0.000 2.204 764 E HA -0.285 4.064 4.350 -0.002 0.000 0.195 764 E C 1.881 178.523 176.600 0.069 0.000 0.990 764 E CA 1.563 57.999 56.400 0.061 0.000 0.821 764 E CB -0.772 28.962 29.700 0.057 0.000 0.750 764 E HN 0.676 nan 8.360 nan 0.000 0.477 765 F N 0.354 120.302 119.950 -0.003 0.000 2.098 765 F HA -0.062 4.463 4.527 -0.002 0.000 0.294 765 F C 2.251 178.047 175.800 -0.007 0.000 1.107 765 F CA 1.811 59.806 58.000 -0.007 0.000 1.234 765 F CB -0.007 38.986 39.000 -0.011 0.000 1.002 765 F HN 0.085 nan 8.300 nan 0.000 0.472 766 M N 0.428 120.107 119.600 0.132 0.000 2.213 766 M HA -0.189 4.290 4.480 -0.002 0.000 0.263 766 M C 1.613 177.863 176.300 -0.084 0.000 1.062 766 M CA 1.311 56.629 55.300 0.029 0.000 1.105 766 M CB -1.443 31.218 32.600 0.101 0.000 1.385 766 M HN 0.133 nan 8.290 nan 0.000 0.417 767 D N 0.015 120.376 120.400 -0.064 0.000 2.097 767 D HA -0.153 4.485 4.640 -0.002 0.000 0.197 767 D C 2.057 178.289 176.300 -0.114 0.000 0.984 767 D CA 1.160 55.122 54.000 -0.064 0.000 0.826 767 D CB -0.132 40.650 40.800 -0.030 0.000 0.973 767 D HN 0.319 nan 8.370 nan 0.000 0.460 768 E N 0.482 120.569 120.200 -0.189 0.000 2.106 768 E HA -0.015 4.333 4.350 -0.002 0.000 0.192 768 E C 1.875 178.309 176.600 -0.276 0.000 0.984 768 E CA 1.118 57.389 56.400 -0.214 0.000 0.806 768 E CB -0.293 29.262 29.700 -0.242 0.000 0.750 768 E HN 0.163 nan 8.360 nan 0.000 0.458 769 A N 0.572 123.116 122.820 -0.460 0.000 2.019 769 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 769 A C 2.238 179.723 177.584 -0.165 0.000 1.164 769 A CA 1.287 53.096 52.037 -0.380 0.000 0.644 769 A CB -0.703 18.011 19.000 -0.478 0.000 0.805 769 A HN 0.413 nan 8.150 nan 0.000 0.449 770 L N -0.605 120.546 121.223 -0.120 0.000 2.027 770 L HA -0.142 4.197 4.340 -0.002 0.000 0.206 770 L C 2.211 179.068 176.870 -0.021 0.000 1.074 770 L CA 1.299 56.108 54.840 -0.051 0.000 0.745 770 L CB -0.201 41.836 42.059 -0.037 0.000 0.898 770 L HN 0.272 nan 8.230 nan 0.000 0.433 771 I N -0.013 120.544 120.570 -0.021 0.000 2.179 771 I HA -0.310 3.859 4.170 -0.002 0.000 0.242 771 I C 2.604 178.778 176.117 0.094 0.000 1.088 771 I CA 1.732 63.049 61.300 0.028 0.000 1.357 771 I CB -1.024 36.991 38.000 0.025 0.000 1.051 771 I HN 0.391 nan 8.210 nan 0.000 0.409 772 M N 0.232 119.877 119.600 0.074 0.000 2.202 772 M HA -0.175 4.303 4.480 -0.002 0.000 0.262 772 M C 2.162 178.525 176.300 0.105 0.000 1.063 772 M CA 1.975 57.352 55.300 0.128 0.000 1.097 772 M CB -0.456 32.100 32.600 -0.074 0.000 1.382 772 M HN 0.229 nan 8.290 nan 0.000 0.413 773 A N -1.107 121.737 122.820 0.040 0.000 2.123 773 A HA 0.045 4.363 4.320 -0.002 0.000 0.214 773 A C 2.056 179.676 177.584 0.060 0.000 1.152 773 A CA 0.896 52.953 52.037 0.034 0.000 0.728 773 A CB -0.234 18.767 19.000 0.002 0.000 0.814 773 A HN 0.382 nan 8.150 nan 0.000 0.464 774 S N 0.097 115.843 115.700 0.077 0.000 2.575 774 S HA 0.188 4.657 4.470 -0.002 0.000 0.215 774 S C 0.433 175.113 174.600 0.133 0.000 0.966 774 S CA -0.045 58.205 58.200 0.083 0.000 0.911 774 S CB -0.168 63.068 63.200 0.060 0.000 0.780 774 S HN 0.386 nan 8.310 nan 0.000 0.514 775 M N 2.872 122.566 119.600 0.157 0.000 2.292 775 M HA 0.224 4.703 4.480 -0.002 0.000 0.342 775 M C -0.221 176.123 176.300 0.073 0.000 1.538 775 M CA -0.415 54.994 55.300 0.182 0.000 1.163 775 M CB -0.484 32.214 32.600 0.162 0.000 1.823 775 M HN -0.112 nan 8.290 nan 0.000 0.462 776 D N 3.397 123.826 120.400 0.048 0.000 2.456 776 D HA 0.213 4.852 4.640 -0.002 0.000 0.287 776 D C -1.175 174.955 176.300 -0.284 0.000 1.186 776 D CA 0.080 54.053 54.000 -0.044 0.000 0.916 776 D CB 0.200 41.042 40.800 0.070 0.000 1.029 776 D HN 0.523 nan 8.370 nan 0.000 0.498 777 H N 1.519 120.250 119.070 -0.565 0.000 2.806 777 H HA 0.287 4.842 4.556 -0.003 0.000 0.367 777 H C -2.104 173.020 175.328 -0.340 0.000 1.136 777 H CA -1.745 53.929 56.048 -0.623 0.000 1.178 777 H CB 2.612 31.700 29.762 -1.125 0.000 1.718 777 H HN -0.015 nan 8.280 nan 0.000 0.540 778 P HA -0.086 nan 4.420 nan 0.000 0.221 778 P C 0.351 177.408 177.300 -0.405 0.000 1.145 778 P CA 1.236 63.998 63.100 -0.562 0.000 0.795 778 P CB 0.212 31.394 31.700 -0.864 0.000 0.775 779 H N -1.879 117.274 119.070 0.138 0.000 2.512 779 H HA 0.368 4.923 4.556 -0.002 0.000 0.276 779 H C 0.292 175.731 175.328 0.185 0.000 1.126 779 H CA -0.151 56.039 56.048 0.237 0.000 1.060 779 H CB 0.306 30.224 29.762 0.260 0.000 1.646 779 H HN 0.168 nan 8.280 nan 0.000 0.571 780 L N 1.179 122.514 121.223 0.188 0.000 2.408 780 L HA 0.334 4.673 4.340 -0.002 0.000 0.268 780 L C 0.476 177.440 176.870 0.158 0.000 0.986 780 L CA -1.406 53.535 54.840 0.168 0.000 0.820 780 L CB 2.816 44.875 42.059 0.001 0.000 1.303 780 L HN -0.121 nan 8.230 nan 0.000 0.411 781 V N 0.423 120.473 119.914 0.226 0.000 3.096 781 V HA 0.406 4.525 4.120 -0.002 0.000 0.306 781 V C -0.045 176.144 176.094 0.158 0.000 1.088 781 V CA -0.429 61.939 62.300 0.114 0.000 1.129 781 V CB 1.028 32.860 31.823 0.015 0.000 1.014 781 V HN 0.903 nan 8.190 nan 0.000 0.486 782 R N 2.243 122.783 120.500 0.068 0.000 2.534 782 R HA 0.604 4.942 4.340 -0.002 0.000 0.301 782 R C -1.069 175.235 176.300 0.007 0.000 0.961 782 R CA -1.039 55.100 56.100 0.065 0.000 0.871 782 R CB 1.666 31.995 30.300 0.049 0.000 1.170 782 R HN 0.879 nan 8.270 nan 0.000 0.446 783 L N 5.526 126.742 121.223 -0.012 0.000 2.418 783 L HA 0.109 4.448 4.340 -0.002 0.000 0.274 783 L C 0.472 177.313 176.870 -0.048 0.000 1.135 783 L CA 0.480 55.287 54.840 -0.056 0.000 0.870 783 L CB 0.692 42.706 42.059 -0.075 0.000 1.154 783 L HN 0.830 nan 8.230 nan 0.000 0.462 784 L N 4.318 125.493 121.223 -0.080 0.000 2.049 784 L HA 0.244 4.583 4.340 -0.002 0.000 0.203 784 L C 1.145 177.910 176.870 -0.175 0.000 1.074 784 L CA 0.887 55.671 54.840 -0.093 0.000 0.749 784 L CB -0.496 41.498 42.059 -0.109 0.000 0.907 784 L HN 0.805 nan 8.230 nan 0.000 0.439 785 G N -1.461 107.174 108.800 -0.274 0.000 2.694 785 G HA2 0.553 4.511 3.960 -0.002 0.000 0.290 785 G HA3 0.553 4.511 3.960 -0.002 0.000 0.290 785 G C -1.935 172.859 174.900 -0.178 0.000 1.386 785 G CA -0.293 44.641 45.100 -0.277 0.000 0.872 785 G HN -0.241 nan 8.290 nan 0.000 0.475 786 V N -0.249 119.597 119.914 -0.112 0.000 2.531 786 V HA 0.479 4.598 4.120 -0.002 0.000 0.301 786 V C -0.518 175.541 176.094 -0.059 0.000 1.034 786 V CA -0.814 61.467 62.300 -0.031 0.000 0.865 786 V CB 1.476 33.347 31.823 0.080 0.000 0.995 786 V HN 0.931 nan 8.190 nan 0.000 0.424 787 C N 6.011 125.270 119.300 -0.068 0.000 2.303 787 C HA 0.550 5.009 4.460 -0.002 0.000 0.326 787 C C 1.322 176.273 174.990 -0.064 0.000 1.285 787 C CA -0.415 58.562 59.018 -0.069 0.000 1.675 787 C CB -0.082 27.606 27.740 -0.087 0.000 2.289 787 C HN 0.959 nan 8.230 nan 0.000 0.512 788 L N 3.962 125.153 121.223 -0.054 0.000 2.558 788 L HA 0.204 4.543 4.340 -0.002 0.000 0.225 788 L C 1.114 177.937 176.870 -0.077 0.000 1.128 788 L CA 0.545 55.343 54.840 -0.070 0.000 0.868 788 L CB -0.202 41.831 42.059 -0.042 0.000 1.006 788 L HN 0.680 nan 8.230 nan 0.000 0.454 789 S N -1.081 114.580 115.700 -0.065 0.000 2.536 789 S HA 0.423 4.891 4.470 -0.002 0.000 0.287 789 S C -1.874 172.689 174.600 -0.062 0.000 1.101 789 S CA -1.365 56.800 58.200 -0.058 0.000 0.950 789 S CB 1.738 64.914 63.200 -0.041 0.000 1.056 789 S HN -0.193 nan 8.310 nan 0.000 0.481 790 P HA 0.016 nan 4.420 nan 0.000 0.216 790 P C 0.737 177.996 177.300 -0.068 0.000 1.153 790 P CA 1.129 64.195 63.100 -0.056 0.000 0.844 790 P CB -0.279 31.391 31.700 -0.050 0.000 0.787 791 T N -3.225 111.280 114.554 -0.081 0.000 2.905 791 T HA 0.514 4.863 4.350 -0.002 0.000 0.283 791 T C 0.236 174.852 174.700 -0.139 0.000 1.031 791 T CA -1.018 61.017 62.100 -0.108 0.000 1.002 791 T CB 0.756 69.565 68.868 -0.098 0.000 1.200 791 T HN -0.189 nan 8.240 nan 0.000 0.560 792 I N 1.995 122.433 120.570 -0.219 0.000 2.598 792 I HA 0.130 4.298 4.170 -0.002 0.000 0.284 792 I C 0.497 176.507 176.117 -0.178 0.000 1.140 792 I CA 0.146 61.273 61.300 -0.288 0.000 1.420 792 I CB 0.458 38.048 38.000 -0.683 0.000 1.387 792 I HN 0.556 nan 8.210 nan 0.000 0.553 793 Q N 7.172 126.910 119.800 -0.103 0.000 2.331 793 Q HA 0.550 4.889 4.340 -0.002 0.000 0.267 793 Q C -1.175 174.820 176.000 -0.010 0.000 1.006 793 Q CA -0.772 55.001 55.803 -0.050 0.000 0.818 793 Q CB 2.681 31.378 28.738 -0.069 0.000 1.276 793 Q HN 0.552 nan 8.270 nan 0.000 0.450 794 L N 2.644 123.882 121.223 0.024 0.000 2.275 794 L HA 0.517 4.856 4.340 -0.002 0.000 0.288 794 L C -0.626 176.215 176.870 -0.049 0.000 1.046 794 L CA -0.888 53.964 54.840 0.020 0.000 0.805 794 L CB 1.211 43.301 42.059 0.051 0.000 1.193 794 L HN 0.311 nan 8.230 nan 0.000 0.426 795 V N 2.128 121.976 119.914 -0.110 0.000 2.444 795 V HA 0.560 4.679 4.120 -0.002 0.000 0.294 795 V C -0.042 175.959 176.094 -0.155 0.000 1.022 795 V CA -0.406 61.795 62.300 -0.165 0.000 0.850 795 V CB 1.740 33.368 31.823 -0.324 0.000 0.992 795 V HN 0.806 nan 8.190 nan 0.000 0.426 796 T N 2.746 117.242 114.554 -0.098 0.000 2.901 796 T HA 0.362 4.711 4.350 -0.002 0.000 0.293 796 T C -0.677 174.013 174.700 -0.017 0.000 1.084 796 T CA -0.429 61.632 62.100 -0.065 0.000 1.008 796 T CB 1.951 70.778 68.868 -0.068 0.000 1.170 796 T HN 0.796 nan 8.240 nan 0.000 0.509 797 Q N 2.307 122.113 119.800 0.010 0.000 2.315 797 Q HA 0.173 4.512 4.340 -0.002 0.000 0.289 797 Q C -0.542 175.464 176.000 0.011 0.000 1.044 797 Q CA -0.342 55.483 55.803 0.037 0.000 0.920 797 Q CB 0.427 29.186 28.738 0.036 0.000 1.214 797 Q HN 0.582 nan 8.270 nan 0.000 0.392 798 L N 4.379 125.616 121.223 0.022 0.000 2.416 798 L HA 0.141 4.480 4.340 -0.002 0.000 0.272 798 L C -0.478 176.386 176.870 -0.010 0.000 1.161 798 L CA 0.425 55.269 54.840 0.006 0.000 0.845 798 L CB 0.795 42.864 42.059 0.017 0.000 1.119 798 L HN 0.682 nan 8.230 nan 0.000 0.464 799 M N 7.850 127.435 119.600 -0.025 0.000 2.077 799 M HA 0.267 4.746 4.480 -0.002 0.000 0.348 799 M C -1.439 174.843 176.300 -0.029 0.000 1.252 799 M CA -2.234 53.045 55.300 -0.035 0.000 1.096 799 M CB 0.760 33.327 32.600 -0.055 0.000 1.568 799 M HN 0.437 nan 8.290 nan 0.000 0.456 800 P HA -0.139 nan 4.420 nan 0.000 0.220 800 P C 0.794 177.974 177.300 -0.200 0.000 1.148 800 P CA 1.530 64.559 63.100 -0.118 0.000 0.803 800 P CB 0.055 31.664 31.700 -0.153 0.000 0.782 801 H N -0.994 118.059 119.070 -0.028 0.000 2.529 801 H HA 0.263 4.818 4.556 -0.002 0.000 0.277 801 H C 1.486 176.817 175.328 0.005 0.000 1.004 801 H CA 0.803 56.846 56.048 -0.009 0.000 1.167 801 H CB 0.236 29.916 29.762 -0.137 0.000 1.445 801 H HN 0.174 nan 8.280 nan 0.000 0.554 802 G N 0.506 109.336 108.800 0.050 0.000 2.553 802 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.242 802 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.242 802 G C -0.206 174.691 174.900 -0.004 0.000 1.277 802 G CA -0.237 44.886 45.100 0.037 0.000 0.910 802 G HN 0.428 nan 8.290 nan 0.000 0.576 803 C N -0.318 118.990 119.300 0.014 0.000 2.405 803 C HA 0.537 4.996 4.460 -0.002 0.000 0.365 803 C C 2.090 177.074 174.990 -0.009 0.000 1.233 803 C CA 0.300 59.305 59.018 -0.023 0.000 2.230 803 C CB 0.781 28.510 27.740 -0.018 0.000 2.443 803 C HN 0.838 nan 8.230 nan 0.000 0.556 804 L N 2.517 123.685 121.223 -0.092 0.000 2.056 804 L HA -0.064 4.275 4.340 -0.002 0.000 0.207 804 L C 2.132 179.007 176.870 0.008 0.000 1.078 804 L CA 1.670 56.425 54.840 -0.143 0.000 0.749 804 L CB -0.845 41.024 42.059 -0.317 0.000 0.901 804 L HN 0.767 nan 8.230 nan 0.000 0.433 805 L N 0.261 121.500 121.223 0.026 0.000 2.013 805 L HA -0.259 4.080 4.340 -0.002 0.000 0.212 805 L C 2.544 179.493 176.870 0.132 0.000 1.073 805 L CA 2.460 57.352 54.840 0.085 0.000 0.753 805 L CB -0.837 41.263 42.059 0.069 0.000 0.890 805 L HN 0.658 nan 8.230 nan 0.000 0.432 806 E N -2.338 117.933 120.200 0.119 0.000 2.152 806 E HA -0.283 4.065 4.350 -0.002 0.000 0.192 806 E C 2.240 178.979 176.600 0.231 0.000 0.983 806 E CA 1.341 57.827 56.400 0.143 0.000 0.818 806 E CB -0.947 28.813 29.700 0.100 0.000 0.758 806 E HN 0.617 nan 8.360 nan 0.000 0.467 807 Y N 2.588 122.965 120.300 0.128 0.000 2.200 807 Y HA -0.202 4.347 4.550 -0.003 0.000 0.290 807 Y C 2.386 178.466 175.900 0.299 0.000 1.137 807 Y CA 1.806 60.035 58.100 0.214 0.000 1.163 807 Y CB -0.023 38.475 38.460 0.062 0.000 0.988 807 Y HN 0.068 nan 8.280 nan 0.000 0.518 808 V N -2.276 117.842 119.914 0.340 0.000 2.548 808 V HA -0.204 3.914 4.120 -0.002 0.000 0.249 808 V C 2.083 178.361 176.094 0.308 0.000 1.055 808 V CA 2.359 64.876 62.300 0.362 0.000 1.065 808 V CB -1.194 30.842 31.823 0.356 0.000 0.681 808 V HN 0.493 nan 8.190 nan 0.000 0.462 809 H N 0.558 119.723 119.070 0.158 0.000 2.436 809 H HA 0.050 4.605 4.556 -0.002 0.000 0.294 809 H C 2.278 177.610 175.328 0.007 0.000 1.048 809 H CA 1.877 57.982 56.048 0.095 0.000 1.353 809 H CB 0.185 29.995 29.762 0.080 0.000 1.414 809 H HN 0.545 nan 8.280 nan 0.000 0.536 810 E N -0.820 119.429 120.200 0.082 0.000 2.112 810 E HA -0.093 4.255 4.350 -0.002 0.000 0.190 810 E C 0.754 177.139 176.600 -0.358 0.000 0.979 810 E CA 0.760 57.079 56.400 -0.136 0.000 0.814 810 E CB 0.210 29.809 29.700 -0.169 0.000 0.762 810 E HN 0.689 nan 8.360 nan 0.000 0.460 811 H N 0.025 118.991 119.070 -0.173 0.000 2.507 811 H HA 0.165 4.720 4.556 -0.002 0.000 0.294 811 H C 1.230 176.501 175.328 -0.096 0.000 1.064 811 H CA -0.107 55.828 56.048 -0.188 0.000 1.138 811 H CB 0.352 29.885 29.762 -0.382 0.000 1.515 811 H HN -0.027 nan 8.280 nan 0.000 0.547 812 K N 0.829 121.194 120.400 -0.058 0.000 2.049 812 K HA -0.232 4.087 4.320 -0.002 0.000 0.219 812 K C 0.720 177.134 176.600 -0.310 0.000 1.056 812 K CA 2.173 58.329 56.287 -0.218 0.000 0.946 812 K CB 0.044 32.316 32.500 -0.379 0.000 0.723 812 K HN 0.372 nan 8.250 nan 0.000 0.453 813 D N -0.076 120.183 120.400 -0.235 0.000 2.378 813 D HA -0.061 4.578 4.640 -0.002 0.000 0.227 813 D C 0.516 176.763 176.300 -0.088 0.000 1.012 813 D CA 0.585 54.470 54.000 -0.191 0.000 0.905 813 D CB -0.031 40.672 40.800 -0.160 0.000 0.895 813 D HN 0.285 nan 8.370 nan 0.000 0.532 814 N N 0.172 118.858 118.700 -0.024 0.000 2.187 814 N HA 0.068 4.807 4.740 -0.002 0.000 0.212 814 N C -0.003 175.548 175.510 0.067 0.000 1.152 814 N CA -0.146 52.923 53.050 0.031 0.000 0.872 814 N CB 1.329 39.860 38.487 0.073 0.000 1.025 814 N HN 0.086 nan 8.380 nan 0.000 0.514 815 I N 0.989 121.623 120.570 0.106 0.000 2.331 815 I HA 0.409 4.578 4.170 -0.002 0.000 0.292 815 I C 1.107 177.306 176.117 0.136 0.000 0.998 815 I CA -0.720 60.680 61.300 0.167 0.000 1.267 815 I CB 0.761 38.987 38.000 0.378 0.000 1.386 815 I HN -0.102 nan 8.210 nan 0.000 0.476 816 G N 3.112 111.925 108.800 0.023 0.000 2.552 816 G HA2 0.408 4.367 3.960 -0.002 0.000 0.324 816 G HA3 0.408 4.367 3.960 -0.002 0.000 0.324 816 G C 0.774 175.645 174.900 -0.047 0.000 1.217 816 G CA 0.049 45.152 45.100 0.006 0.000 0.989 816 G HN 0.604 nan 8.290 nan 0.000 0.490 817 S N -1.079 114.607 115.700 -0.022 0.000 2.399 817 S HA -0.239 4.229 4.470 -0.002 0.000 0.231 817 S C 2.025 176.579 174.600 -0.077 0.000 1.022 817 S CA 1.840 60.021 58.200 -0.032 0.000 0.983 817 S CB -0.447 62.764 63.200 0.019 0.000 0.803 817 S HN 0.679 nan 8.310 nan 0.000 0.480 818 Q N 0.139 119.887 119.800 -0.087 0.000 2.050 818 Q HA -0.100 4.238 4.340 -0.002 0.000 0.202 818 Q C 2.178 178.039 176.000 -0.232 0.000 0.980 818 Q CA 1.417 57.154 55.803 -0.110 0.000 0.840 818 Q CB -0.275 28.414 28.738 -0.082 0.000 0.898 818 Q HN 0.507 nan 8.270 nan 0.000 0.424 819 L N 0.688 121.706 121.223 -0.343 0.000 1.994 819 L HA -0.167 4.171 4.340 -0.002 0.000 0.208 819 L C 2.151 178.421 176.870 -1.000 0.000 1.071 819 L CA 1.676 56.092 54.840 -0.706 0.000 0.745 819 L CB -0.860 40.774 42.059 -0.709 0.000 0.892 819 L HN 0.348 nan 8.230 nan 0.000 0.431 820 L N -1.383 119.455 121.223 -0.640 0.000 2.042 820 L HA -0.264 4.075 4.340 -0.002 0.000 0.210 820 L C 2.497 179.230 176.870 -0.229 0.000 1.076 820 L CA 1.303 55.920 54.840 -0.372 0.000 0.749 820 L CB -0.527 41.407 42.059 -0.208 0.000 0.893 820 L HN 0.279 nan 8.230 nan 0.000 0.432 821 L N -0.667 120.442 121.223 -0.189 0.000 2.141 821 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 821 L C 2.288 179.096 176.870 -0.104 0.000 1.094 821 L CA 0.853 55.628 54.840 -0.108 0.000 0.763 821 L CB -0.545 41.527 42.059 0.022 0.000 0.908 821 L HN 0.375 nan 8.230 nan 0.000 0.437 822 N N -0.752 117.858 118.700 -0.151 0.000 2.270 822 N HA -0.167 4.571 4.740 -0.002 0.000 0.181 822 N C 1.654 177.158 175.510 -0.010 0.000 1.016 822 N CA 1.078 54.068 53.050 -0.101 0.000 0.870 822 N CB -0.034 38.365 38.487 -0.146 0.000 0.979 822 N HN 0.391 nan 8.380 nan 0.000 0.431 823 W N 1.515 122.751 121.300 -0.106 0.000 2.381 823 W HA -0.039 4.620 4.660 -0.002 0.000 0.301 823 W C 2.464 178.894 176.519 -0.148 0.000 1.205 823 W CA -0.259 57.015 57.345 -0.119 0.000 1.285 823 W CB -1.470 27.931 29.460 -0.097 0.000 1.133 823 W HN 0.068 nan 8.180 nan 0.000 0.521 824 C N -0.318 118.967 119.300 -0.025 0.000 2.401 824 C HA -0.187 4.271 4.460 -0.002 0.000 0.276 824 C C 2.831 177.827 174.990 0.011 0.000 1.233 824 C CA 1.079 59.951 59.018 -0.244 0.000 1.753 824 C CB -1.403 25.726 27.740 -1.019 0.000 2.029 824 C HN 0.098 nan 8.230 nan 0.000 0.478 825 V N 0.328 120.257 119.914 0.024 0.000 2.270 825 V HA -0.257 3.862 4.120 -0.002 0.000 0.245 825 V C 2.489 178.604 176.094 0.035 0.000 1.043 825 V CA 1.971 64.327 62.300 0.092 0.000 1.014 825 V CB -0.837 31.027 31.823 0.069 0.000 0.645 825 V HN 0.611 nan 8.190 nan 0.000 0.447 826 Q N -0.455 119.298 119.800 -0.078 0.000 2.084 826 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 826 Q C 2.265 178.203 176.000 -0.103 0.000 0.978 826 Q CA 1.872 57.461 55.803 -0.357 0.000 0.844 826 Q CB -0.272 28.104 28.738 -0.605 0.000 0.898 826 Q HN 0.585 nan 8.270 nan 0.000 0.426 827 I N 0.775 121.370 120.570 0.041 0.000 2.127 827 I HA -0.297 3.871 4.170 -0.002 0.000 0.241 827 I C 2.493 178.689 176.117 0.132 0.000 1.075 827 I CA 1.106 62.488 61.300 0.137 0.000 1.334 827 I CB -0.531 37.592 38.000 0.205 0.000 1.040 827 I HN 0.166 nan 8.210 nan 0.000 0.405 828 A N 0.693 123.628 122.820 0.192 0.000 1.933 828 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 828 A C 2.326 179.866 177.584 -0.073 0.000 1.175 828 A CA 1.699 53.722 52.037 -0.023 0.000 0.628 828 A CB -0.479 18.535 19.000 0.024 0.000 0.814 828 A HN 0.337 nan 8.150 nan 0.000 0.444 829 K N -0.892 119.523 120.400 0.026 0.000 2.057 829 K HA -0.101 4.218 4.320 -0.002 0.000 0.207 829 K C 2.163 178.698 176.600 -0.108 0.000 1.049 829 K CA 1.107 57.431 56.287 0.061 0.000 0.931 829 K CB -0.465 32.184 32.500 0.249 0.000 0.714 829 K HN 0.473 nan 8.250 nan 0.000 0.440 830 G N 1.146 109.906 108.800 -0.067 0.000 2.418 830 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.217 830 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.217 830 G C 1.429 176.157 174.900 -0.287 0.000 1.158 830 G CA 0.681 45.642 45.100 -0.233 0.000 0.771 830 G HN 0.065 nan 8.290 nan 0.000 0.545 831 M N 0.007 119.390 119.600 -0.362 0.000 2.117 831 M HA 0.077 4.555 4.480 -0.002 0.000 0.262 831 M C 2.537 178.506 176.300 -0.552 0.000 1.065 831 M CA 1.013 55.913 55.300 -0.667 0.000 1.114 831 M CB -1.097 30.568 32.600 -1.558 0.000 1.361 831 M HN 0.287 nan 8.290 nan 0.000 0.408 832 M N -1.414 117.958 119.600 -0.380 0.000 2.106 832 M HA -0.291 4.188 4.480 -0.002 0.000 0.259 832 M C 2.293 178.503 176.300 -0.151 0.000 1.068 832 M CA 1.906 57.116 55.300 -0.151 0.000 1.100 832 M CB -0.457 32.113 32.600 -0.051 0.000 1.351 832 M HN 0.242 nan 8.290 nan 0.000 0.404 833 Y N 0.657 120.746 120.300 -0.352 0.000 2.224 833 Y HA -0.229 4.319 4.550 -0.003 0.000 0.289 833 Y C 1.785 177.522 175.900 -0.271 0.000 1.146 833 Y CA 1.699 59.593 58.100 -0.342 0.000 1.182 833 Y CB -0.125 37.976 38.460 -0.599 0.000 0.983 833 Y HN 0.175 nan 8.280 nan 0.000 0.524 834 L N 0.018 121.155 121.223 -0.142 0.000 2.027 834 L HA -0.200 4.139 4.340 -0.002 0.000 0.206 834 L C 2.523 179.307 176.870 -0.143 0.000 1.074 834 L CA 1.922 56.662 54.840 -0.168 0.000 0.745 834 L CB -0.703 41.257 42.059 -0.165 0.000 0.898 834 L HN 0.267 nan 8.230 nan 0.000 0.433 835 E N 0.688 120.778 120.200 -0.183 0.000 2.085 835 E HA -0.309 4.040 4.350 -0.002 0.000 0.194 835 E C 2.033 178.426 176.600 -0.345 0.000 0.994 835 E CA 1.594 57.742 56.400 -0.421 0.000 0.801 835 E CB -0.040 29.424 29.700 -0.393 0.000 0.743 835 E HN 0.406 nan 8.360 nan 0.000 0.453 836 E N -0.331 119.716 120.200 -0.255 0.000 2.114 836 E HA -0.219 4.130 4.350 -0.002 0.000 0.199 836 E C 1.605 178.081 176.600 -0.206 0.000 1.008 836 E CA 1.170 57.434 56.400 -0.227 0.000 0.810 836 E CB 0.122 29.652 29.700 -0.282 0.000 0.739 836 E HN 0.110 nan 8.360 nan 0.000 0.456 837 R N 0.301 120.664 120.500 -0.229 0.000 2.319 837 R HA 0.106 4.444 4.340 -0.002 0.000 0.204 837 R C 0.139 176.409 176.300 -0.049 0.000 0.954 837 R CA -0.002 56.000 56.100 -0.165 0.000 1.066 837 R CB -0.125 30.052 30.300 -0.206 0.000 0.991 837 R HN 0.118 nan 8.270 nan 0.000 0.486 838 R N 0.471 120.977 120.500 0.009 0.000 3.416 838 R HA -0.159 4.180 4.340 -0.002 0.000 0.263 838 R C -0.752 175.670 176.300 0.204 0.000 1.053 838 R CA 0.577 56.783 56.100 0.177 0.000 0.705 838 R CB -2.410 27.962 30.300 0.121 0.000 1.124 838 R HN 0.241 nan 8.270 nan 0.000 0.444 839 L N 0.019 121.383 121.223 0.235 0.000 2.322 839 L HA 0.541 4.879 4.340 -0.002 0.000 0.281 839 L C 0.519 177.518 176.870 0.214 0.000 1.014 839 L CA -1.062 53.863 54.840 0.141 0.000 0.815 839 L CB 2.170 44.243 42.059 0.023 0.000 1.247 839 L HN -0.270 nan 8.230 nan 0.000 0.421 840 V N 1.855 121.825 119.914 0.094 0.000 2.483 840 V HA 0.192 4.311 4.120 -0.002 0.000 0.295 840 V C 0.716 176.904 176.094 0.157 0.000 1.035 840 V CA -0.533 61.836 62.300 0.115 0.000 0.896 840 V CB 1.574 33.414 31.823 0.028 0.000 0.986 840 V HN 0.746 nan 8.190 nan 0.000 0.447 841 H N 4.131 123.281 119.070 0.134 0.000 2.317 841 H HA 0.076 4.630 4.556 -0.002 0.000 0.304 841 H C 1.623 176.983 175.328 0.052 0.000 1.067 841 H CA 1.999 58.123 56.048 0.126 0.000 1.352 841 H CB 0.382 30.236 29.762 0.153 0.000 1.398 841 H HN 0.741 nan 8.280 nan 0.000 0.510 842 R N -1.153 119.535 120.500 0.314 0.000 3.590 842 R HA -0.177 4.162 4.340 -0.002 0.000 0.463 842 R C -0.283 176.124 176.300 0.179 0.000 0.657 842 R CA 1.433 57.597 56.100 0.106 0.000 1.512 842 R CB -1.473 28.605 30.300 -0.370 0.000 2.154 842 R HN 0.353 nan 8.270 nan 0.000 0.409 843 D N 0.303 120.845 120.400 0.238 0.000 2.865 843 D HA 0.153 4.791 4.640 -0.002 0.000 0.347 843 D C -1.024 175.073 176.300 -0.338 0.000 1.498 843 D CA -0.412 53.599 54.000 0.019 0.000 0.787 843 D CB 0.390 41.151 40.800 -0.066 0.000 1.190 843 D HN 0.047 nan 8.370 nan 0.000 0.445 844 L N 1.637 122.593 121.223 -0.446 0.000 2.462 844 L HA 0.593 4.932 4.340 -0.002 0.000 0.272 844 L C -0.476 176.338 176.870 -0.093 0.000 1.166 844 L CA 0.310 54.886 54.840 -0.440 0.000 0.880 844 L CB 0.281 42.267 42.059 -0.122 0.000 1.142 844 L HN 0.200 nan 8.230 nan 0.000 0.473 845 A N 3.964 126.698 122.820 -0.143 0.000 2.608 845 A HA 0.702 5.021 4.320 -0.002 0.000 0.292 845 A C 0.485 178.047 177.584 -0.036 0.000 1.066 845 A CA -0.169 51.803 52.037 -0.108 0.000 0.676 845 A CB 0.538 19.145 19.000 -0.655 0.000 1.277 845 A HN 1.056 nan 8.150 nan 0.000 0.413 846 A N 0.478 123.353 122.820 0.091 0.000 1.978 846 A HA -0.137 4.181 4.320 -0.002 0.000 0.220 846 A C 1.980 179.548 177.584 -0.028 0.000 1.170 846 A CA 2.043 54.106 52.037 0.045 0.000 0.636 846 A CB -0.529 18.541 19.000 0.116 0.000 0.810 846 A HN 0.959 nan 8.150 nan 0.000 0.448 847 R N -0.212 120.244 120.500 -0.073 0.000 2.127 847 R HA -0.135 4.203 4.340 -0.002 0.000 0.238 847 R C 0.254 176.485 176.300 -0.116 0.000 1.134 847 R CA 1.713 57.747 56.100 -0.109 0.000 0.975 847 R CB -0.234 29.953 30.300 -0.187 0.000 0.865 847 R HN 0.422 nan 8.270 nan 0.000 0.447 848 N N 0.365 118.988 118.700 -0.128 0.000 2.279 848 N HA 0.108 4.847 4.740 -0.002 0.000 0.226 848 N C -1.181 174.306 175.510 -0.039 0.000 1.126 848 N CA 0.080 53.074 53.050 -0.092 0.000 0.846 848 N CB 1.297 39.727 38.487 -0.095 0.000 1.050 848 N HN -0.047 nan 8.380 nan 0.000 0.502 849 V N 1.690 121.568 119.914 -0.060 0.000 2.417 849 V HA 0.463 4.581 4.120 -0.002 0.000 0.291 849 V C 0.168 176.195 176.094 -0.113 0.000 1.024 849 V CA -0.768 61.490 62.300 -0.070 0.000 0.861 849 V CB 2.061 33.827 31.823 -0.095 0.000 0.985 849 V HN -0.023 nan 8.190 nan 0.000 0.436 850 L N 4.344 125.502 121.223 -0.109 0.000 2.334 850 L HA 0.695 5.033 4.340 -0.002 0.000 0.272 850 L C -0.573 176.180 176.870 -0.196 0.000 1.020 850 L CA -1.030 53.733 54.840 -0.129 0.000 0.812 850 L CB 2.046 44.052 42.059 -0.088 0.000 1.264 850 L HN 0.328 nan 8.230 nan 0.000 0.439 851 V N 1.778 121.559 119.914 -0.223 0.000 2.328 851 V HA 0.179 4.298 4.120 -0.002 0.000 0.278 851 V C 0.793 176.793 176.094 -0.156 0.000 1.021 851 V CA -0.466 61.653 62.300 -0.302 0.000 0.838 851 V CB 1.179 32.656 31.823 -0.576 0.000 0.999 851 V HN 0.782 nan 8.190 nan 0.000 0.447 852 K N 3.207 123.504 120.400 -0.173 0.000 2.067 852 K HA 0.068 4.387 4.320 -0.002 0.000 0.203 852 K C 0.658 177.274 176.600 0.027 0.000 1.048 852 K CA 1.213 57.432 56.287 -0.112 0.000 0.954 852 K CB 0.362 32.673 32.500 -0.315 0.000 0.737 852 K HN 0.802 nan 8.250 nan 0.000 0.444 853 S N -1.118 114.542 115.700 -0.066 0.000 2.579 853 S HA 0.305 4.774 4.470 -0.002 0.000 0.272 853 S C -2.473 171.999 174.600 -0.214 0.000 1.141 853 S CA -1.356 56.745 58.200 -0.166 0.000 0.843 853 S CB 1.803 65.005 63.200 0.003 0.000 1.122 853 S HN -0.133 nan 8.310 nan 0.000 0.468 854 P HA -0.192 nan 4.420 nan 0.000 0.219 854 P C 0.604 178.051 177.300 0.245 0.000 1.153 854 P CA 1.531 64.602 63.100 -0.050 0.000 0.865 854 P CB -0.238 31.479 31.700 0.029 0.000 0.788 855 N N -2.183 116.614 118.700 0.162 0.000 2.398 855 N HA -0.069 4.670 4.740 -0.002 0.000 0.188 855 N C 0.314 176.011 175.510 0.312 0.000 1.122 855 N CA 0.450 53.615 53.050 0.190 0.000 0.866 855 N CB -0.126 38.415 38.487 0.089 0.000 0.970 855 N HN 0.431 nan 8.380 nan 0.000 0.462 856 H N 0.500 119.677 119.070 0.177 0.000 3.177 856 H HA 0.277 4.832 4.556 -0.002 0.000 0.314 856 H C -0.939 174.438 175.328 0.081 0.000 1.059 856 H CA -0.667 55.481 56.048 0.165 0.000 1.515 856 H CB 1.085 30.909 29.762 0.103 0.000 1.672 856 H HN -0.172 nan 8.280 nan 0.000 0.514 857 V N 1.976 122.057 119.914 0.279 0.000 2.966 857 V HA 0.655 4.774 4.120 -0.002 0.000 0.317 857 V C -0.578 175.616 176.094 0.167 0.000 1.070 857 V CA -0.782 61.521 62.300 0.005 0.000 1.008 857 V CB 2.054 33.724 31.823 -0.254 0.000 1.070 857 V HN 0.654 nan 8.190 nan 0.000 0.457 858 K N 2.461 122.878 120.400 0.029 0.000 2.501 858 K HA 0.624 4.943 4.320 -0.002 0.000 0.252 858 K C -1.295 175.352 176.600 0.078 0.000 0.934 858 K CA -0.660 55.683 56.287 0.094 0.000 0.797 858 K CB 2.612 35.117 32.500 0.009 0.000 1.270 858 K HN 0.686 nan 8.250 nan 0.000 0.431 859 I N 1.324 121.986 120.570 0.155 0.000 2.519 859 I HA 0.149 4.318 4.170 -0.002 0.000 0.287 859 I C 0.654 176.920 176.117 0.249 0.000 1.047 859 I CA 0.157 61.575 61.300 0.196 0.000 1.381 859 I CB 1.414 39.566 38.000 0.253 0.000 1.417 859 I HN 0.550 nan 8.210 nan 0.000 0.540 860 T N 2.031 116.682 114.554 0.163 0.000 2.888 860 T HA 0.302 4.650 4.350 -0.002 0.000 0.288 860 T C -0.133 174.494 174.700 -0.123 0.000 1.063 860 T CA -0.111 61.965 62.100 -0.039 0.000 1.010 860 T CB 1.251 70.060 68.868 -0.100 0.000 1.214 860 T HN 0.764 nan 8.240 nan 0.000 0.533 861 D N -0.622 119.508 120.400 -0.449 0.000 3.077 861 D HA -0.141 4.498 4.640 -0.002 0.000 0.212 861 D C -0.228 175.725 176.300 -0.577 0.000 1.125 861 D CA 1.265 55.009 54.000 -0.426 0.000 0.970 861 D CB -1.885 38.759 40.800 -0.260 0.000 1.110 861 D HN 0.491 nan 8.370 nan 0.000 0.419 862 F N -1.764 117.859 119.950 -0.546 0.000 2.518 862 F HA 0.478 5.004 4.527 -0.002 0.000 0.359 862 F C 1.909 177.499 175.800 -0.350 0.000 1.118 862 F CA 0.242 57.791 58.000 -0.751 0.000 1.287 862 F CB 0.538 39.207 39.000 -0.553 0.000 1.132 862 F HN 0.017 nan 8.300 nan 0.000 0.587 863 G N 2.231 110.984 108.800 -0.078 0.000 2.383 863 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.229 863 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.229 863 G C 0.877 175.741 174.900 -0.059 0.000 1.089 863 G CA 0.238 45.319 45.100 -0.032 0.000 0.640 863 G HN 0.714 nan 8.290 nan 0.000 0.510 864 L N 0.964 122.133 121.223 -0.091 0.000 2.127 864 L HA 0.019 4.357 4.340 -0.002 0.000 0.211 864 L C 3.383 180.312 176.870 0.098 0.000 1.089 864 L CA 2.039 56.882 54.840 0.003 0.000 0.757 864 L CB -0.585 41.480 42.059 0.010 0.000 0.899 864 L HN 0.562 nan 8.230 nan 0.000 0.434 865 A N 0.045 122.917 122.820 0.087 0.000 1.877 865 A HA -0.267 4.052 4.320 -0.002 0.000 0.216 865 A C 2.389 179.990 177.584 0.028 0.000 1.186 865 A CA 1.842 53.967 52.037 0.146 0.000 0.620 865 A CB -0.561 18.485 19.000 0.077 0.000 0.822 865 A HN 0.358 nan 8.150 nan 0.000 0.443 866 R N -0.947 119.535 120.500 -0.030 0.000 2.096 866 R HA -0.107 4.231 4.340 -0.002 0.000 0.235 866 R C 1.988 178.291 176.300 0.006 0.000 1.127 866 R CA 1.536 57.616 56.100 -0.033 0.000 0.968 866 R CB -0.367 29.912 30.300 -0.035 0.000 0.861 866 R HN 0.422 nan 8.270 nan 0.000 0.440 867 L N 0.694 121.930 121.223 0.021 0.000 2.093 867 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 867 L C 1.788 178.691 176.870 0.055 0.000 1.085 867 L CA 1.612 56.477 54.840 0.043 0.000 0.755 867 L CB -0.091 41.999 42.059 0.052 0.000 0.904 867 L HN 0.233 nan 8.230 nan 0.000 0.435 868 L N -1.686 119.570 121.223 0.055 0.000 2.202 868 L HA -0.000 4.339 4.340 -0.002 0.000 0.205 868 L C 2.347 179.227 176.870 0.017 0.000 1.083 868 L CA 0.610 55.470 54.840 0.033 0.000 0.790 868 L CB -0.350 41.719 42.059 0.017 0.000 0.942 868 L HN 0.247 nan 8.230 nan 0.000 0.452 869 E N -0.044 120.169 120.200 0.023 0.000 2.057 869 E HA 0.176 4.524 4.350 -0.002 0.000 0.190 869 E C 0.918 177.538 176.600 0.034 0.000 0.969 869 E CA 0.678 57.098 56.400 0.033 0.000 0.812 869 E CB 0.339 30.068 29.700 0.049 0.000 0.777 869 E HN 0.368 nan 8.360 nan 0.000 0.455 870 G N 1.053 109.868 108.800 0.025 0.000 2.549 870 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.404 870 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.404 870 G C -0.644 174.275 174.900 0.031 0.000 1.292 870 G CA -0.147 44.968 45.100 0.025 0.000 0.935 870 G HN 0.134 nan 8.290 nan 0.000 0.512 871 D N 0.265 120.683 120.400 0.031 0.000 2.398 871 D HA 0.116 4.755 4.640 -0.002 0.000 0.210 871 D C 0.925 177.240 176.300 0.026 0.000 1.094 871 D CA 0.183 54.209 54.000 0.043 0.000 0.839 871 D CB 0.537 41.358 40.800 0.035 0.000 0.963 871 D HN 0.583 nan 8.370 nan 0.000 0.506 872 E N 1.880 122.084 120.200 0.006 0.000 2.480 872 E HA -0.087 4.262 4.350 -0.002 0.000 0.258 872 E C 1.305 177.869 176.600 -0.060 0.000 0.984 872 E CA 0.100 56.489 56.400 -0.018 0.000 0.930 872 E CB 0.807 30.498 29.700 -0.015 0.000 0.936 872 E HN -0.066 nan 8.360 nan 0.000 0.466 873 K N 3.143 123.518 120.400 -0.041 0.000 2.097 873 K HA -0.137 4.182 4.320 -0.002 0.000 0.205 873 K C -0.328 176.251 176.600 -0.034 0.000 1.050 873 K CA 1.154 57.420 56.287 -0.035 0.000 0.938 873 K CB 0.213 32.694 32.500 -0.032 0.000 0.718 873 K HN 0.443 nan 8.250 nan 0.000 0.442 874 E N 0.277 120.464 120.200 -0.021 0.000 2.156 874 E HA 0.151 4.500 4.350 -0.002 0.000 0.279 874 E C -1.237 175.302 176.600 -0.101 0.000 0.965 874 E CA -0.517 55.889 56.400 0.010 0.000 0.789 874 E CB 0.733 30.491 29.700 0.095 0.000 1.098 874 E HN 0.029 nan 8.360 nan 0.000 0.397 875 Y N 2.408 122.732 120.300 0.040 0.000 2.511 875 Y HA 0.055 4.604 4.550 -0.003 0.000 0.332 875 Y C 0.966 176.870 175.900 0.006 0.000 1.177 875 Y CA -0.285 57.824 58.100 0.015 0.000 1.422 875 Y CB 0.201 38.647 38.460 -0.023 0.000 1.271 875 Y HN 0.546 nan 8.280 nan 0.000 0.550 876 N N 0.884 119.682 118.700 0.164 0.000 2.495 876 N HA 0.382 5.121 4.740 -0.002 0.000 0.294 876 N C 0.790 176.346 175.510 0.076 0.000 1.276 876 N CA -0.180 52.926 53.050 0.094 0.000 0.973 876 N CB 0.042 38.565 38.487 0.060 0.000 1.143 876 N HN 0.549 nan 8.380 nan 0.000 0.589 877 A N -1.259 121.584 122.820 0.039 0.000 2.125 877 A HA -0.170 4.148 4.320 -0.002 0.000 0.219 877 A C 1.526 179.112 177.584 0.004 0.000 1.156 877 A CA 1.689 53.734 52.037 0.014 0.000 0.671 877 A CB -1.085 17.919 19.000 0.006 0.000 0.794 877 A HN 0.802 nan 8.150 nan 0.000 0.459 878 D N -1.549 118.862 120.400 0.018 0.000 2.183 878 D HA 0.267 4.906 4.640 -0.002 0.000 0.203 878 D C 1.279 177.577 176.300 -0.003 0.000 0.969 878 D CA 1.584 55.588 54.000 0.007 0.000 0.842 878 D CB -0.066 40.745 40.800 0.018 0.000 0.957 878 D HN 0.695 nan 8.370 nan 0.000 0.484 879 G N -1.214 107.601 108.800 0.025 0.000 2.642 879 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.231 879 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.231 879 G C 0.453 175.359 174.900 0.010 0.000 1.338 879 G CA -0.425 44.642 45.100 -0.054 0.000 0.883 879 G HN 0.604 nan 8.290 nan 0.000 0.570 880 G N -1.581 107.128 108.800 -0.151 0.000 2.599 880 G HA2 0.657 4.616 3.960 -0.002 0.000 0.264 880 G HA3 0.657 4.616 3.960 -0.002 0.000 0.264 880 G C 0.949 175.851 174.900 0.004 0.000 1.200 880 G CA 1.084 46.200 45.100 0.026 0.000 0.896 880 G HN 1.827 nan 8.290 nan 0.000 0.536 881 K N -0.496 119.919 120.400 0.025 0.000 2.348 881 K HA 0.399 4.718 4.320 -0.002 0.000 0.194 881 K C 1.100 177.721 176.600 0.034 0.000 1.052 881 K CA 0.477 56.707 56.287 -0.096 0.000 1.004 881 K CB -0.209 32.113 32.500 -0.296 0.000 0.873 881 K HN 0.456 nan 8.250 nan 0.000 0.523 882 M N 2.060 121.777 119.600 0.195 0.000 2.242 882 M HA 0.251 4.730 4.480 -0.002 0.000 0.344 882 M C -2.247 174.163 176.300 0.182 0.000 1.140 882 M CA -2.722 52.744 55.300 0.276 0.000 1.160 882 M CB 1.060 33.831 32.600 0.285 0.000 1.491 882 M HN 0.009 nan 8.290 nan 0.000 0.459 883 P HA 0.036 nan 4.420 nan 0.000 0.267 883 P C 0.482 177.952 177.300 0.284 0.000 1.209 883 P CA -0.122 63.109 63.100 0.217 0.000 0.763 883 P CB 0.337 32.169 31.700 0.221 0.000 0.816 884 I N 2.792 123.457 120.570 0.159 0.000 2.315 884 I HA -0.225 3.943 4.170 -0.002 0.000 0.251 884 I C 1.746 177.918 176.117 0.091 0.000 1.125 884 I CA 1.692 63.026 61.300 0.055 0.000 1.392 884 I CB -1.277 36.686 38.000 -0.062 0.000 1.065 884 I HN 0.453 nan 8.210 nan 0.000 0.424 885 K N -0.802 119.731 120.400 0.222 0.000 2.432 885 K HA -0.086 4.233 4.320 -0.002 0.000 0.196 885 K C 1.697 178.328 176.600 0.052 0.000 1.038 885 K CA 0.561 56.905 56.287 0.096 0.000 0.986 885 K CB 0.052 32.577 32.500 0.042 0.000 0.782 885 K HN 0.430 nan 8.250 nan 0.000 0.485 886 W N 0.327 121.724 121.300 0.162 0.000 3.220 886 W HA 0.243 4.902 4.660 -0.002 0.000 0.328 886 W C 0.395 177.040 176.519 0.211 0.000 1.205 886 W CA -0.561 56.922 57.345 0.230 0.000 1.773 886 W CB 0.276 29.850 29.460 0.190 0.000 1.086 886 W HN 0.024 nan 8.180 nan 0.000 0.622 887 M N 1.162 120.892 119.600 0.216 0.000 2.180 887 M HA 0.435 4.914 4.480 -0.002 0.000 0.358 887 M C 0.559 176.518 176.300 -0.569 0.000 1.233 887 M CA -0.011 55.281 55.300 -0.013 0.000 1.114 887 M CB 1.028 33.620 32.600 -0.012 0.000 1.594 887 M HN -0.159 nan 8.290 nan 0.000 0.467 888 A N 3.871 126.294 122.820 -0.662 0.000 2.498 888 A HA 0.079 4.398 4.320 -0.002 0.000 0.239 888 A C 0.773 177.777 177.584 -0.967 0.000 1.068 888 A CA -0.426 50.882 52.037 -1.214 0.000 0.766 888 A CB 0.182 18.959 19.000 -0.372 0.000 1.003 888 A HN 1.039 nan 8.150 nan 0.000 0.497 889 L N 1.480 121.982 121.223 -1.201 0.000 2.013 889 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 889 L C 2.600 179.337 176.870 -0.222 0.000 1.073 889 L CA 2.886 57.391 54.840 -0.558 0.000 0.753 889 L CB -0.701 41.179 42.059 -0.298 0.000 0.890 889 L HN 0.900 nan 8.230 nan 0.000 0.432 890 E N -1.368 118.736 120.200 -0.161 0.000 2.150 890 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 890 E C 2.045 178.614 176.600 -0.052 0.000 0.985 890 E CA 1.697 58.086 56.400 -0.018 0.000 0.814 890 E CB -1.242 28.448 29.700 -0.016 0.000 0.752 890 E HN 0.586 nan 8.360 nan 0.000 0.466 891 C N 0.802 119.963 119.300 -0.231 0.000 2.500 891 C HA 0.233 4.691 4.460 -0.002 0.000 0.273 891 C C 2.633 177.539 174.990 -0.140 0.000 1.428 891 C CA -0.300 58.513 59.018 -0.342 0.000 1.766 891 C CB -1.058 26.236 27.740 -0.742 0.000 1.817 891 C HN 0.376 nan 8.230 nan 0.000 0.543 892 I N 0.351 120.793 120.570 -0.213 0.000 2.202 892 I HA -0.193 3.975 4.170 -0.002 0.000 0.242 892 I C 2.583 178.527 176.117 -0.288 0.000 1.091 892 I CA 1.404 62.512 61.300 -0.320 0.000 1.368 892 I CB -0.521 37.192 38.000 -0.479 0.000 1.058 892 I HN 0.489 nan 8.210 nan 0.000 0.410 893 H N -0.817 118.199 119.070 -0.091 0.000 2.403 893 H HA 0.080 4.634 4.556 -0.002 0.000 0.298 893 H C -0.187 174.883 175.328 -0.431 0.000 1.059 893 H CA 1.055 56.949 56.048 -0.256 0.000 1.363 893 H CB 0.218 29.827 29.762 -0.254 0.000 1.410 893 H HN 0.224 nan 8.280 nan 0.000 0.528 894 Y N -0.661 119.768 120.300 0.216 0.000 2.644 894 Y HA 0.352 4.901 4.550 -0.003 0.000 0.338 894 Y C 0.236 176.039 175.900 -0.162 0.000 1.119 894 Y CA -1.137 56.948 58.100 -0.026 0.000 1.060 894 Y CB 1.276 39.707 38.460 -0.050 0.000 1.294 894 Y HN -0.296 nan 8.280 nan 0.000 0.472 895 R N 1.660 122.057 120.500 -0.172 0.000 2.351 895 R HA 0.213 4.552 4.340 -0.002 0.000 0.321 895 R C -0.679 175.589 176.300 -0.053 0.000 1.182 895 R CA -0.026 56.020 56.100 -0.089 0.000 1.011 895 R CB -0.003 30.334 30.300 0.062 0.000 1.048 895 R HN 0.533 nan 8.270 nan 0.000 0.490 896 K N 3.007 123.275 120.400 -0.219 0.000 3.167 896 K HA 0.176 4.494 4.320 -0.002 0.000 0.208 896 K C -0.838 175.679 176.600 -0.138 0.000 1.159 896 K CA -0.264 55.953 56.287 -0.116 0.000 1.018 896 K CB 0.506 32.959 32.500 -0.079 0.000 0.927 896 K HN 0.284 nan 8.250 nan 0.000 0.476 897 F N 1.884 121.860 119.950 0.043 0.000 2.506 897 F HA 0.040 4.565 4.527 -0.002 0.000 0.371 897 F C 1.318 177.117 175.800 -0.002 0.000 1.078 897 F CA 0.310 58.338 58.000 0.047 0.000 1.195 897 F CB 0.606 39.646 39.000 0.066 0.000 1.099 897 F HN 0.117 nan 8.300 nan 0.000 0.548 898 T N -1.121 113.524 114.554 0.152 0.000 2.841 898 T HA 0.270 4.619 4.350 -0.002 0.000 0.296 898 T C 0.842 175.572 174.700 0.051 0.000 1.166 898 T CA -0.868 61.233 62.100 0.002 0.000 1.007 898 T CB 1.191 70.074 68.868 0.025 0.000 1.253 898 T HN 0.508 nan 8.240 nan 0.000 0.511 899 H N 0.389 119.578 119.070 0.199 0.000 2.394 899 H HA -0.095 4.460 4.556 -0.002 0.000 0.297 899 H C 2.036 177.473 175.328 0.181 0.000 1.113 899 H CA 1.971 58.169 56.048 0.249 0.000 1.277 899 H CB -0.063 29.823 29.762 0.207 0.000 1.370 899 H HN 0.515 nan 8.280 nan 0.000 0.506 900 Q N 0.495 120.417 119.800 0.203 0.000 2.224 900 Q HA -0.061 4.278 4.340 -0.002 0.000 0.203 900 Q C 2.408 178.519 176.000 0.185 0.000 0.970 900 Q CA 1.179 57.051 55.803 0.114 0.000 0.865 900 Q CB -0.237 28.553 28.738 0.086 0.000 0.922 900 Q HN 0.582 nan 8.270 nan 0.000 0.445 901 S N 0.129 115.955 115.700 0.211 0.000 2.461 901 S HA -0.068 4.401 4.470 -0.002 0.000 0.228 901 S C 1.242 176.068 174.600 0.376 0.000 1.005 901 S CA 0.719 59.069 58.200 0.249 0.000 0.942 901 S CB 0.068 63.343 63.200 0.124 0.000 0.776 901 S HN 0.096 nan 8.310 nan 0.000 0.514 902 D N 1.394 122.039 120.400 0.409 0.000 2.269 902 D HA 0.073 4.711 4.640 -0.002 0.000 0.208 902 D C 1.890 178.547 176.300 0.594 0.000 0.963 902 D CA 0.399 54.719 54.000 0.533 0.000 0.864 902 D CB -0.103 41.081 40.800 0.640 0.000 0.936 902 D HN 0.313 nan 8.370 nan 0.000 0.505 903 V N 0.453 120.552 119.914 0.308 0.000 2.379 903 V HA -0.152 3.967 4.120 -0.002 0.000 0.245 903 V C 2.160 178.466 176.094 0.353 0.000 1.044 903 V CA 0.922 63.263 62.300 0.068 0.000 1.036 903 V CB -0.341 31.302 31.823 -0.301 0.000 0.664 903 V HN 0.372 nan 8.190 nan 0.000 0.453 904 W N 1.438 122.884 121.300 0.244 0.000 2.301 904 W HA -0.270 4.391 4.660 0.001 0.000 0.325 904 W C 2.579 179.386 176.519 0.480 0.000 1.250 904 W CA 2.561 60.140 57.345 0.389 0.000 1.261 904 W CB -0.808 28.846 29.460 0.323 0.000 1.157 904 W HN 0.332 nan 8.180 nan 0.000 0.473 905 S N -0.326 115.854 115.700 0.801 0.000 2.383 905 S HA -0.278 4.191 4.470 -0.002 0.000 0.229 905 S C 1.483 176.439 174.600 0.594 0.000 1.030 905 S CA 1.658 60.271 58.200 0.688 0.000 1.002 905 S CB -1.138 62.392 63.200 0.550 0.000 0.829 905 S HN 0.435 nan 8.310 nan 0.000 0.467 906 Y N 2.546 123.118 120.300 0.452 0.000 2.128 906 Y HA -0.146 4.402 4.550 -0.003 0.000 0.284 906 Y C 2.414 178.505 175.900 0.318 0.000 1.154 906 Y CA 1.398 59.727 58.100 0.382 0.000 1.149 906 Y CB -0.994 37.752 38.460 0.478 0.000 0.976 906 Y HN 0.218 nan 8.280 nan 0.000 0.505 907 G N -0.452 108.561 108.800 0.354 0.000 2.446 907 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 907 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 907 G C 1.674 176.873 174.900 0.498 0.000 1.168 907 G CA 1.617 46.817 45.100 0.166 0.000 0.771 907 G HN 0.376 nan 8.290 nan 0.000 0.551 908 V N 0.938 121.214 119.914 0.603 0.000 2.407 908 V HA -0.177 3.941 4.120 -0.002 0.000 0.248 908 V C 3.118 179.408 176.094 0.327 0.000 1.055 908 V CA 2.301 64.786 62.300 0.307 0.000 1.049 908 V CB -0.972 30.833 31.823 -0.030 0.000 0.662 908 V HN 0.388 nan 8.190 nan 0.000 0.455 909 T N 1.459 116.217 114.554 0.339 0.000 2.737 909 T HA -0.123 4.225 4.350 -0.002 0.000 0.265 909 T C 1.863 176.625 174.700 0.103 0.000 1.038 909 T CA 2.036 64.297 62.100 0.270 0.000 1.144 909 T CB -0.344 68.629 68.868 0.175 0.000 0.866 909 T HN 0.692 nan 8.240 nan 0.000 0.434 910 I N -1.680 118.850 120.570 -0.066 0.000 2.493 910 I HA -0.009 4.160 4.170 -0.002 0.000 0.254 910 I C 2.393 178.542 176.117 0.053 0.000 1.160 910 I CA 0.950 62.170 61.300 -0.133 0.000 1.445 910 I CB -0.519 37.255 38.000 -0.377 0.000 1.086 910 I HN 0.239 nan 8.210 nan 0.000 0.433 911 W N 2.575 123.895 121.300 0.032 0.000 2.355 911 W HA -0.162 4.496 4.660 -0.004 0.000 0.309 911 W C 2.359 178.893 176.519 0.025 0.000 1.206 911 W CA 2.000 59.392 57.345 0.079 0.000 1.284 911 W CB -0.096 29.474 29.460 0.184 0.000 1.145 911 W HN 0.120 nan 8.180 nan 0.000 0.502 912 E N 0.056 120.433 120.200 0.294 0.000 2.097 912 E HA -0.292 4.057 4.350 -0.002 0.000 0.196 912 E C 2.137 178.707 176.600 -0.050 0.000 1.000 912 E CA 2.055 58.544 56.400 0.148 0.000 0.804 912 E CB -0.653 29.231 29.700 0.308 0.000 0.740 912 E HN 0.388 nan 8.360 nan 0.000 0.454 913 L N -0.083 121.112 121.223 -0.048 0.000 2.072 913 L HA -0.148 4.190 4.340 -0.002 0.000 0.205 913 L C 2.459 179.129 176.870 -0.333 0.000 1.079 913 L CA 0.557 55.342 54.840 -0.093 0.000 0.752 913 L CB -0.355 41.703 42.059 -0.002 0.000 0.906 913 L HN 0.209 nan 8.230 nan 0.000 0.436 914 M N -0.174 119.211 119.600 -0.358 0.000 2.279 914 M HA -0.095 4.384 4.480 -0.002 0.000 0.264 914 M C 2.149 178.081 176.300 -0.613 0.000 1.062 914 M CA 1.701 56.710 55.300 -0.484 0.000 1.099 914 M CB -1.574 30.852 32.600 -0.290 0.000 1.394 914 M HN 0.381 nan 8.290 nan 0.000 0.426 915 T N -3.627 110.576 114.554 -0.585 0.000 3.188 915 T HA 0.160 4.509 4.350 -0.002 0.000 0.250 915 T C 0.292 174.950 174.700 -0.070 0.000 1.077 915 T CA -0.462 61.382 62.100 -0.426 0.000 0.967 915 T CB -0.946 67.445 68.868 -0.795 0.000 1.006 915 T HN 0.237 nan 8.240 nan 0.000 0.552 916 F N 1.608 121.499 119.950 -0.097 0.000 2.891 916 F HA -0.040 4.486 4.527 -0.002 0.000 0.272 916 F C 1.306 177.143 175.800 0.061 0.000 1.004 916 F CA 0.792 58.791 58.000 -0.001 0.000 0.938 916 F CB -2.223 36.757 39.000 -0.032 0.000 0.939 916 F HN 0.617 nan 8.300 nan 0.000 0.833 917 G N -0.123 108.776 108.800 0.164 0.000 2.212 917 G HA2 0.084 4.043 3.960 -0.002 0.000 0.255 917 G HA3 0.084 4.043 3.960 -0.002 0.000 0.255 917 G C 0.549 175.561 174.900 0.186 0.000 1.062 917 G CA -0.007 45.218 45.100 0.209 0.000 0.815 917 G HN 1.441 nan 8.290 nan 0.000 0.497 918 G N -0.389 108.440 108.800 0.049 0.000 2.483 918 G HA2 0.517 4.476 3.960 -0.002 0.000 0.248 918 G HA3 0.517 4.476 3.960 -0.002 0.000 0.248 918 G C 0.206 175.258 174.900 0.253 0.000 1.248 918 G CA -0.531 44.596 45.100 0.046 0.000 0.838 918 G HN 0.491 nan 8.290 nan 0.000 0.566 919 K N 2.870 123.440 120.400 0.283 0.000 2.248 919 K HA 0.253 4.572 4.320 -0.002 0.000 0.281 919 K C -2.453 174.301 176.600 0.258 0.000 1.054 919 K CA -1.408 55.053 56.287 0.291 0.000 0.903 919 K CB 1.508 34.134 32.500 0.210 0.000 1.077 919 K HN 0.247 nan 8.250 nan 0.000 0.474 920 P HA -0.083 nan 4.420 nan 0.000 0.266 920 P C -0.971 176.116 177.300 -0.356 0.000 1.195 920 P CA -0.004 62.747 63.100 -0.583 0.000 0.768 920 P CB 0.016 31.167 31.700 -0.915 0.000 0.838 921 Y N -0.644 119.447 120.300 -0.347 0.000 2.967 921 Y HA -0.280 4.269 4.550 -0.002 0.000 0.208 921 Y C 0.835 176.685 175.900 -0.082 0.000 1.214 921 Y CA 0.172 58.150 58.100 -0.204 0.000 0.915 921 Y CB -2.181 36.145 38.460 -0.223 0.000 1.218 921 Y HN 0.363 nan 8.280 nan 0.000 0.472 922 D N 0.767 121.204 120.400 0.061 0.000 2.450 922 D HA 0.318 4.957 4.640 -0.002 0.000 0.247 922 D C 1.330 177.676 176.300 0.077 0.000 1.162 922 D CA 1.777 55.830 54.000 0.088 0.000 0.879 922 D CB 0.848 41.711 40.800 0.106 0.000 1.163 922 D HN 0.647 nan 8.370 nan 0.000 0.472 923 G N 3.765 112.608 108.800 0.072 0.000 2.363 923 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.238 923 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.238 923 G C 0.768 175.694 174.900 0.043 0.000 1.062 923 G CA 0.209 45.342 45.100 0.054 0.000 0.629 923 G HN 0.608 nan 8.290 nan 0.000 0.514 924 I N 3.950 124.548 120.570 0.047 0.000 2.668 924 I HA 0.202 4.371 4.170 -0.002 0.000 0.285 924 I C -1.603 174.517 176.117 0.006 0.000 1.168 924 I CA -1.361 59.953 61.300 0.023 0.000 1.424 924 I CB 0.568 38.583 38.000 0.026 0.000 1.377 924 I HN 0.008 nan 8.210 nan 0.000 0.560 925 P HA -0.004 nan 4.420 nan 0.000 0.268 925 P C 0.930 178.203 177.300 -0.045 0.000 1.205 925 P CA -0.160 62.929 63.100 -0.018 0.000 0.771 925 P CB 0.484 32.170 31.700 -0.022 0.000 0.858 926 T N -0.504 114.027 114.554 -0.039 0.000 2.977 926 T HA -0.189 4.160 4.350 -0.002 0.000 0.271 926 T C 1.877 176.517 174.700 -0.100 0.000 1.105 926 T CA 1.463 63.524 62.100 -0.065 0.000 1.116 926 T CB -0.817 68.030 68.868 -0.036 0.000 0.878 926 T HN 0.368 nan 8.240 nan 0.000 0.509 927 R N 1.687 122.137 120.500 -0.083 0.000 2.090 927 R HA 0.128 4.467 4.340 -0.002 0.000 0.228 927 R C 2.222 178.461 176.300 -0.101 0.000 1.110 927 R CA 1.533 57.578 56.100 -0.091 0.000 0.973 927 R CB -1.310 28.951 30.300 -0.066 0.000 0.869 927 R HN 0.752 nan 8.270 nan 0.000 0.440 928 E N 0.234 120.377 120.200 -0.095 0.000 2.274 928 E HA -0.018 4.330 4.350 -0.002 0.000 0.194 928 E C 1.939 178.455 176.600 -0.140 0.000 0.996 928 E CA 0.618 56.961 56.400 -0.096 0.000 0.840 928 E CB -0.013 29.642 29.700 -0.075 0.000 0.772 928 E HN 0.418 nan 8.360 nan 0.000 0.491 929 I N 1.285 121.739 120.570 -0.193 0.000 2.091 929 I HA -0.218 3.951 4.170 -0.002 0.000 0.239 929 I C -0.620 175.346 176.117 -0.252 0.000 1.061 929 I CA 1.560 62.684 61.300 -0.293 0.000 1.317 929 I CB -2.376 35.407 38.000 -0.363 0.000 1.031 929 I HN 0.022 nan 8.210 nan 0.000 0.401 930 P HA -0.201 nan 4.420 nan 0.000 0.216 930 P C 1.355 178.593 177.300 -0.102 0.000 1.154 930 P CA 1.890 64.865 63.100 -0.208 0.000 0.865 930 P CB -0.039 31.505 31.700 -0.260 0.000 0.789 931 D N -1.050 119.298 120.400 -0.086 0.000 2.097 931 D HA -0.130 4.509 4.640 -0.002 0.000 0.195 931 D C 1.906 178.179 176.300 -0.047 0.000 0.989 931 D CA 0.961 54.934 54.000 -0.045 0.000 0.827 931 D CB -0.678 40.097 40.800 -0.043 0.000 0.966 931 D HN 0.004 nan 8.370 nan 0.000 0.456 932 L N -0.042 121.131 121.223 -0.084 0.000 2.012 932 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 932 L C 2.594 179.433 176.870 -0.051 0.000 1.073 932 L CA 0.794 55.588 54.840 -0.077 0.000 0.748 932 L CB -0.444 41.537 42.059 -0.131 0.000 0.891 932 L HN 0.209 nan 8.230 nan 0.000 0.431 933 L N -0.651 120.528 121.223 -0.072 0.000 2.083 933 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 933 L C 2.390 179.297 176.870 0.061 0.000 1.083 933 L CA 1.282 56.127 54.840 0.009 0.000 0.752 933 L CB -0.445 41.614 42.059 0.001 0.000 0.899 933 L HN 0.289 nan 8.230 nan 0.000 0.433 934 E N -0.293 119.930 120.200 0.038 0.000 2.208 934 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 934 E C 1.985 178.609 176.600 0.040 0.000 0.988 934 E CA 0.501 56.932 56.400 0.052 0.000 0.828 934 E CB 0.211 29.940 29.700 0.049 0.000 0.763 934 E HN 0.272 nan 8.360 nan 0.000 0.478 935 K N -0.776 119.640 120.400 0.026 0.000 2.366 935 K HA 0.027 4.345 4.320 -0.002 0.000 0.198 935 K C 1.254 177.875 176.600 0.035 0.000 1.044 935 K CA 0.973 57.274 56.287 0.024 0.000 0.973 935 K CB 0.782 33.289 32.500 0.012 0.000 0.767 935 K HN 0.293 nan 8.250 nan 0.000 0.475 936 G N 1.782 110.610 108.800 0.046 0.000 2.205 936 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.180 936 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.180 936 G C -0.113 174.824 174.900 0.062 0.000 1.004 936 G CA -0.026 45.110 45.100 0.060 0.000 0.670 936 G HN 0.312 nan 8.290 nan 0.000 0.496 937 E N 1.325 121.554 120.200 0.048 0.000 2.529 937 E HA 0.442 4.791 4.350 -0.002 0.000 0.259 937 E C 0.755 177.395 176.600 0.066 0.000 0.966 937 E CA 0.432 56.864 56.400 0.052 0.000 0.937 937 E CB 0.351 30.067 29.700 0.027 0.000 0.923 937 E HN 0.310 nan 8.360 nan 0.000 0.468 938 R N 3.106 123.640 120.500 0.057 0.000 2.855 938 R HA 0.433 4.771 4.340 -0.002 0.000 0.266 938 R C -0.615 175.586 176.300 -0.164 0.000 1.034 938 R CA -1.127 54.946 56.100 -0.045 0.000 0.944 938 R CB 0.563 30.900 30.300 0.062 0.000 1.219 938 R HN 0.600 nan 8.270 nan 0.000 0.474 939 L N 3.931 124.790 121.223 -0.606 0.000 2.485 939 L HA 0.144 4.482 4.340 -0.002 0.000 0.275 939 L C -1.520 175.327 176.870 -0.038 0.000 1.207 939 L CA -1.087 53.295 54.840 -0.764 0.000 0.855 939 L CB 0.193 41.249 42.059 -1.671 0.000 1.114 939 L HN 0.253 nan 8.230 nan 0.000 0.485 940 P HA -0.022 nan 4.420 nan 0.000 0.274 940 P C -1.127 176.251 177.300 0.131 0.000 1.246 940 P CA -0.588 62.606 63.100 0.158 0.000 0.795 940 P CB 0.578 32.357 31.700 0.131 0.000 1.006 941 Q N 1.680 121.218 119.800 -0.436 0.000 2.281 941 Q HA 0.169 4.508 4.340 -0.002 0.000 0.267 941 Q C -1.991 173.869 176.000 -0.232 0.000 1.053 941 Q CA -1.582 53.722 55.803 -0.831 0.000 0.905 941 Q CB -0.268 27.869 28.738 -1.001 0.000 1.195 941 Q HN 0.260 nan 8.270 nan 0.000 0.398 942 P HA 0.016 nan 4.420 nan 0.000 0.268 942 P C -2.252 174.994 177.300 -0.090 0.000 1.204 942 P CA -1.005 62.017 63.100 -0.130 0.000 0.768 942 P CB 0.517 32.081 31.700 -0.226 0.000 0.842 943 P HA -0.176 nan 4.420 nan 0.000 0.217 943 P C 1.244 178.540 177.300 -0.006 0.000 1.148 943 P CA 1.287 64.372 63.100 -0.025 0.000 0.828 943 P CB -0.414 31.285 31.700 -0.003 0.000 0.783 944 I N -4.910 115.663 120.570 0.006 0.000 3.251 944 I HA 0.053 4.222 4.170 -0.002 0.000 0.277 944 I C 0.315 176.445 176.117 0.023 0.000 1.268 944 I CA 0.274 61.592 61.300 0.029 0.000 1.449 944 I CB -0.744 37.294 38.000 0.064 0.000 1.083 944 I HN -0.230 nan 8.210 nan 0.000 0.464 945 C N 3.378 122.684 119.300 0.010 0.000 2.514 945 C HA 0.367 4.825 4.460 -0.002 0.000 0.392 945 C C 1.321 176.352 174.990 0.069 0.000 1.294 945 C CA -0.344 58.707 59.018 0.055 0.000 1.957 945 C CB 0.053 27.838 27.740 0.074 0.000 2.541 945 C HN 0.566 nan 8.230 nan 0.000 0.569 946 T N 1.316 115.935 114.554 0.108 0.000 2.899 946 T HA 0.182 4.530 4.350 -0.002 0.000 0.295 946 T C 1.317 176.106 174.700 0.149 0.000 1.033 946 T CA -0.550 61.614 62.100 0.107 0.000 1.084 946 T CB 0.564 69.501 68.868 0.115 0.000 0.979 946 T HN 0.625 nan 8.240 nan 0.000 0.532 947 I N 0.695 121.344 120.570 0.131 0.000 2.399 947 I HA -0.251 3.917 4.170 -0.002 0.000 0.254 947 I C 1.479 177.684 176.117 0.147 0.000 1.146 947 I CA 1.765 63.165 61.300 0.167 0.000 1.412 947 I CB -0.275 37.798 38.000 0.121 0.000 1.076 947 I HN 0.747 nan 8.210 nan 0.000 0.432 948 D N -0.232 120.255 120.400 0.145 0.000 2.084 948 D HA -0.197 4.441 4.640 -0.002 0.000 0.194 948 D C 2.193 178.531 176.300 0.063 0.000 0.990 948 D CA 1.654 55.731 54.000 0.127 0.000 0.826 948 D CB -0.126 40.852 40.800 0.296 0.000 0.971 948 D HN 0.192 nan 8.370 nan 0.000 0.453 949 V N 0.084 120.081 119.914 0.138 0.000 2.453 949 V HA -0.224 3.895 4.120 -0.002 0.000 0.247 949 V C 1.930 178.117 176.094 0.155 0.000 1.048 949 V CA 1.196 63.577 62.300 0.136 0.000 1.049 949 V CB -0.570 31.391 31.823 0.230 0.000 0.672 949 V HN 0.246 nan 8.190 nan 0.000 0.457 950 Y N 0.248 120.574 120.300 0.042 0.000 2.181 950 Y HA -0.215 4.333 4.550 -0.003 0.000 0.288 950 Y C 2.482 178.352 175.900 -0.050 0.000 1.146 950 Y CA 1.495 59.612 58.100 0.029 0.000 1.164 950 Y CB -0.254 38.245 38.460 0.065 0.000 0.982 950 Y HN 0.125 nan 8.280 nan 0.000 0.515 951 M N -0.843 118.679 119.600 -0.131 0.000 2.279 951 M HA -0.171 4.307 4.480 -0.002 0.000 0.264 951 M C 2.128 178.251 176.300 -0.296 0.000 1.062 951 M CA 0.948 56.097 55.300 -0.252 0.000 1.099 951 M CB -1.468 31.057 32.600 -0.124 0.000 1.394 951 M HN 0.174 nan 8.290 nan 0.000 0.426 952 V N 0.227 119.994 119.914 -0.244 0.000 2.237 952 V HA -0.297 3.822 4.120 -0.002 0.000 0.245 952 V C 2.474 178.357 176.094 -0.353 0.000 1.046 952 V CA 1.722 63.862 62.300 -0.265 0.000 1.007 952 V CB -0.647 31.002 31.823 -0.290 0.000 0.638 952 V HN 0.395 nan 8.190 nan 0.000 0.445 953 M N -0.399 118.969 119.600 -0.387 0.000 2.088 953 M HA -0.230 4.249 4.480 -0.002 0.000 0.256 953 M C 2.202 177.594 176.300 -1.514 0.000 1.071 953 M CA 1.982 56.777 55.300 -0.841 0.000 1.097 953 M CB -0.705 31.536 32.600 -0.597 0.000 1.315 953 M HN 0.239 nan 8.290 nan 0.000 0.406 954 V N 0.268 119.541 119.914 -1.069 0.000 2.343 954 V HA -0.288 3.831 4.120 -0.002 0.000 0.247 954 V C 2.153 177.916 176.094 -0.552 0.000 1.051 954 V CA 1.889 63.731 62.300 -0.763 0.000 1.036 954 V CB -0.703 30.775 31.823 -0.575 0.000 0.654 954 V HN 0.451 nan 8.190 nan 0.000 0.451 955 K N -0.753 119.371 120.400 -0.459 0.000 2.152 955 K HA -0.204 4.115 4.320 -0.002 0.000 0.206 955 K C 2.074 178.478 176.600 -0.327 0.000 1.048 955 K CA 1.714 57.815 56.287 -0.309 0.000 0.933 955 K CB -0.493 31.860 32.500 -0.245 0.000 0.721 955 K HN 0.471 nan 8.250 nan 0.000 0.447 956 C N -0.251 118.739 119.300 -0.517 0.000 2.437 956 C HA -0.072 4.386 4.460 -0.002 0.000 0.283 956 C C 0.944 175.663 174.990 -0.451 0.000 1.424 956 C CA 0.054 58.793 59.018 -0.464 0.000 1.782 956 C CB -0.796 26.619 27.740 -0.543 0.000 1.833 956 C HN 0.560 nan 8.230 nan 0.000 0.532 957 W N -0.750 120.222 121.300 -0.547 0.000 2.693 957 W HA 0.423 5.085 4.660 0.002 0.000 0.415 957 W C 0.102 176.347 176.519 -0.457 0.000 0.932 957 W CA -1.332 55.374 57.345 -1.066 0.000 2.200 957 W CB -1.024 27.724 29.460 -1.187 0.000 1.188 957 W HN 0.126 nan 8.180 nan 0.000 0.665 958 M N 0.780 120.370 119.600 -0.017 0.000 2.245 958 M HA 0.034 4.513 4.480 -0.002 0.000 0.330 958 M C 1.559 178.006 176.300 0.244 0.000 1.098 958 M CA -0.024 55.325 55.300 0.082 0.000 1.172 958 M CB 0.618 33.237 32.600 0.033 0.000 1.467 958 M HN -0.129 nan 8.290 nan 0.000 0.454 959 I N 0.243 120.936 120.570 0.205 0.000 2.133 959 I HA -0.163 4.006 4.170 -0.002 0.000 0.238 959 I C 0.744 176.967 176.117 0.176 0.000 1.074 959 I CA 0.986 62.421 61.300 0.225 0.000 1.342 959 I CB -0.923 37.163 38.000 0.143 0.000 1.053 959 I HN 0.595 nan 8.210 nan 0.000 0.404 960 D N 1.586 122.054 120.400 0.114 0.000 2.363 960 D HA 0.182 4.821 4.640 -0.002 0.000 0.263 960 D C 1.159 177.516 176.300 0.096 0.000 1.258 960 D CA 0.423 54.473 54.000 0.083 0.000 0.907 960 D CB 1.256 42.086 40.800 0.050 0.000 1.107 960 D HN 0.220 nan 8.370 nan 0.000 0.495 961 A N 4.369 127.248 122.820 0.098 0.000 1.940 961 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 961 A C 1.700 179.321 177.584 0.062 0.000 1.176 961 A CA 1.352 53.450 52.037 0.102 0.000 0.631 961 A CB -0.155 18.897 19.000 0.087 0.000 0.814 961 A HN 0.636 nan 8.150 nan 0.000 0.446 962 D N -0.507 119.917 120.400 0.041 0.000 2.347 962 D HA 0.015 4.653 4.640 -0.002 0.000 0.215 962 D C 1.614 177.917 176.300 0.005 0.000 0.976 962 D CA 0.850 54.862 54.000 0.020 0.000 0.884 962 D CB -0.004 40.806 40.800 0.017 0.000 0.915 962 D HN 0.344 nan 8.370 nan 0.000 0.526 963 S N 0.035 115.742 115.700 0.011 0.000 2.562 963 S HA 0.064 4.532 4.470 -0.002 0.000 0.221 963 S C 0.843 175.426 174.600 -0.028 0.000 0.975 963 S CA -0.065 58.131 58.200 -0.006 0.000 0.918 963 S CB 0.478 63.681 63.200 0.004 0.000 0.772 963 S HN 0.205 nan 8.310 nan 0.000 0.531 964 R N 2.190 122.676 120.500 -0.024 0.000 2.539 964 R HA 0.265 4.603 4.340 -0.002 0.000 0.275 964 R C -2.578 173.660 176.300 -0.104 0.000 1.077 964 R CA -1.778 54.285 56.100 -0.062 0.000 1.097 964 R CB -0.187 30.097 30.300 -0.027 0.000 1.018 964 R HN 0.094 nan 8.270 nan 0.000 0.483 965 P HA -0.039 nan 4.420 nan 0.000 0.269 965 P C -0.830 176.342 177.300 -0.213 0.000 1.217 965 P CA 0.206 63.211 63.100 -0.159 0.000 0.783 965 P CB 0.552 32.150 31.700 -0.170 0.000 0.898 966 K N 1.381 121.671 120.400 -0.183 0.000 2.087 966 K HA 0.233 4.552 4.320 -0.002 0.000 0.255 966 K C 1.373 177.839 176.600 -0.224 0.000 0.988 966 K CA -0.573 55.586 56.287 -0.213 0.000 0.915 966 K CB 0.218 32.659 32.500 -0.100 0.000 1.043 966 K HN 0.376 nan 8.250 nan 0.000 0.457 967 F N 1.464 121.354 119.950 -0.100 0.000 2.192 967 F HA -0.271 4.255 4.527 -0.002 0.000 0.301 967 F C 2.299 178.031 175.800 -0.113 0.000 1.079 967 F CA 1.459 59.367 58.000 -0.154 0.000 1.303 967 F CB -0.127 38.789 39.000 -0.140 0.000 1.024 967 F HN 0.578 nan 8.300 nan 0.000 0.494 968 K N 0.498 120.949 120.400 0.085 0.000 2.217 968 K HA -0.141 4.178 4.320 -0.002 0.000 0.202 968 K C 1.472 178.078 176.600 0.010 0.000 1.051 968 K CA 1.688 58.000 56.287 0.042 0.000 0.952 968 K CB -0.398 32.114 32.500 0.020 0.000 0.736 968 K HN 0.261 nan 8.250 nan 0.000 0.453 969 E N 1.094 121.279 120.200 -0.025 0.000 2.112 969 E HA -0.026 4.322 4.350 -0.002 0.000 0.190 969 E C 2.000 178.565 176.600 -0.059 0.000 0.979 969 E CA 0.759 57.127 56.400 -0.054 0.000 0.814 969 E CB -0.047 29.604 29.700 -0.082 0.000 0.762 969 E HN 0.222 nan 8.360 nan 0.000 0.460 970 L N 0.621 121.819 121.223 -0.041 0.000 2.046 970 L HA -0.166 4.172 4.340 -0.002 0.000 0.208 970 L C 2.558 179.532 176.870 0.173 0.000 1.077 970 L CA 1.090 55.946 54.840 0.027 0.000 0.747 970 L CB -0.446 41.604 42.059 -0.015 0.000 0.896 970 L HN 0.147 nan 8.230 nan 0.000 0.432 971 A N 0.003 122.903 122.820 0.132 0.000 1.908 971 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 971 A C 2.495 180.142 177.584 0.105 0.000 1.181 971 A CA 1.938 54.063 52.037 0.147 0.000 0.627 971 A CB -0.738 18.322 19.000 0.101 0.000 0.818 971 A HN 0.417 nan 8.150 nan 0.000 0.445 972 A N -0.530 122.315 122.820 0.040 0.000 1.929 972 A HA -0.049 4.270 4.320 -0.002 0.000 0.216 972 A C 1.974 179.534 177.584 -0.039 0.000 1.176 972 A CA 1.926 53.965 52.037 0.004 0.000 0.628 972 A CB -0.378 18.613 19.000 -0.015 0.000 0.816 972 A HN 0.582 nan 8.150 nan 0.000 0.444 973 E N -0.897 119.241 120.200 -0.104 0.000 2.072 973 E HA -0.087 4.261 4.350 -0.002 0.000 0.190 973 E C 1.411 177.850 176.600 -0.268 0.000 0.982 973 E CA 1.156 57.412 56.400 -0.239 0.000 0.803 973 E CB -0.391 29.089 29.700 -0.367 0.000 0.755 973 E HN 0.497 nan 8.360 nan 0.000 0.453 974 F N 0.335 120.246 119.950 -0.065 0.000 2.325 974 F HA 0.027 4.556 4.527 0.005 0.000 0.299 974 F C 2.495 178.261 175.800 -0.056 0.000 1.090 974 F CA 0.867 58.832 58.000 -0.059 0.000 1.392 974 F CB -0.463 38.551 39.000 0.024 0.000 1.053 974 F HN 0.000 nan 8.300 nan 0.000 0.521 975 S N 0.314 116.090 115.700 0.127 0.000 2.356 975 S HA -0.220 4.249 4.470 -0.002 0.000 0.223 975 S C 2.157 176.770 174.600 0.021 0.000 1.032 975 S CA 1.682 59.921 58.200 0.064 0.000 1.005 975 S CB -0.264 62.965 63.200 0.049 0.000 0.867 975 S HN 0.472 nan 8.310 nan 0.000 0.449 976 R N 0.826 121.312 120.500 -0.024 0.000 2.115 976 R HA 0.115 4.454 4.340 -0.002 0.000 0.226 976 R C 2.201 178.470 176.300 -0.052 0.000 1.100 976 R CA 1.258 57.337 56.100 -0.034 0.000 0.980 976 R CB -0.487 29.784 30.300 -0.048 0.000 0.875 976 R HN 0.330 nan 8.270 nan 0.000 0.445 977 M N 1.235 120.730 119.600 -0.175 0.000 2.159 977 M HA -0.044 4.435 4.480 -0.002 0.000 0.263 977 M C 2.379 178.715 176.300 0.061 0.000 1.063 977 M CA 1.870 57.013 55.300 -0.261 0.000 1.110 977 M CB -0.264 32.078 32.600 -0.431 0.000 1.374 977 M HN 0.431 nan 8.290 nan 0.000 0.411 978 A N -0.050 122.804 122.820 0.057 0.000 2.209 978 A HA -0.065 4.254 4.320 -0.002 0.000 0.212 978 A C 1.997 179.612 177.584 0.053 0.000 1.158 978 A CA 0.966 53.038 52.037 0.059 0.000 0.742 978 A CB -0.512 18.511 19.000 0.038 0.000 0.790 978 A HN 0.438 nan 8.150 nan 0.000 0.472 979 R N -1.000 119.537 120.500 0.062 0.000 2.240 979 R HA 0.018 4.357 4.340 -0.002 0.000 0.203 979 R C -0.185 176.160 176.300 0.076 0.000 1.011 979 R CA 0.973 57.107 56.100 0.056 0.000 1.007 979 R CB 0.207 30.536 30.300 0.048 0.000 0.911 979 R HN 0.325 nan 8.270 nan 0.000 0.468 980 D N -0.594 119.884 120.400 0.130 0.000 2.849 980 D HA 0.114 4.753 4.640 -0.002 0.000 0.314 980 D C -2.000 174.409 176.300 0.181 0.000 1.210 980 D CA -1.848 52.230 54.000 0.130 0.000 0.756 980 D CB 0.982 41.862 40.800 0.133 0.000 1.222 980 D HN -0.124 nan 8.370 nan 0.000 0.521 981 P HA -0.129 nan 4.420 nan 0.000 0.222 981 P C 1.157 178.519 177.300 0.103 0.000 1.147 981 P CA 0.841 64.026 63.100 0.141 0.000 0.790 981 P CB 0.529 32.264 31.700 0.060 0.000 0.780 982 Q N -0.860 118.963 119.800 0.038 0.000 2.432 982 Q HA 0.039 4.377 4.340 -0.002 0.000 0.205 982 Q C 2.339 178.298 176.000 -0.069 0.000 0.945 982 Q CA 0.290 56.091 55.803 -0.004 0.000 0.924 982 Q CB -0.228 28.502 28.738 -0.013 0.000 1.016 982 Q HN 0.134 nan 8.270 nan 0.000 0.503 983 R N -0.706 119.702 120.500 -0.153 0.000 2.280 983 R HA -0.092 4.246 4.340 -0.002 0.000 0.207 983 R C 0.465 176.385 176.300 -0.633 0.000 1.043 983 R CA 1.058 56.903 56.100 -0.426 0.000 1.006 983 R CB 0.313 30.249 30.300 -0.607 0.000 0.885 983 R HN 0.348 nan 8.270 nan 0.000 0.467 984 Y N -1.302 119.009 120.300 0.020 0.000 2.512 984 Y HA 0.296 4.840 4.550 -0.010 0.000 0.268 984 Y C 0.168 176.090 175.900 0.037 0.000 1.102 984 Y CA -0.362 57.757 58.100 0.032 0.000 1.261 984 Y CB 1.003 39.490 38.460 0.046 0.000 1.250 984 Y HN -0.164 nan 8.280 nan 0.000 0.506 985 L N 1.129 122.436 121.223 0.140 0.000 2.381 985 L HA 0.550 4.889 4.340 -0.002 0.000 0.274 985 L C -1.300 175.599 176.870 0.048 0.000 0.988 985 L CA -0.992 53.899 54.840 0.085 0.000 0.824 985 L CB 2.507 44.606 42.059 0.067 0.000 1.263 985 L HN -0.324 nan 8.230 nan 0.000 0.410 986 V N 4.813 124.752 119.914 0.040 0.000 2.294 986 V HA 0.454 4.573 4.120 -0.002 0.000 0.272 986 V C 0.002 176.123 176.094 0.046 0.000 1.027 986 V CA -0.177 62.140 62.300 0.028 0.000 0.823 986 V CB 1.068 32.898 31.823 0.012 0.000 1.030 986 V HN 0.501 nan 8.190 nan 0.000 0.457 987 I N 4.919 125.519 120.570 0.050 0.000 2.433 987 I HA 0.410 4.579 4.170 -0.002 0.000 0.292 987 I C 0.308 176.439 176.117 0.024 0.000 1.001 987 I CA -0.683 60.656 61.300 0.065 0.000 1.119 987 I CB 2.119 40.185 38.000 0.110 0.000 1.289 987 I HN 0.683 nan 8.210 nan 0.000 0.438 988 Q N 4.489 124.292 119.800 0.004 0.000 2.327 988 Q HA 0.454 4.792 4.340 -0.002 0.000 0.254 988 Q C 0.746 176.735 176.000 -0.018 0.000 0.952 988 Q CA 0.015 55.812 55.803 -0.011 0.000 0.884 988 Q CB 1.048 29.774 28.738 -0.020 0.000 1.224 988 Q HN 0.967 nan 8.270 nan 0.000 0.422 989 G N 2.124 110.915 108.800 -0.015 0.000 2.143 989 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.249 989 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.249 989 G C -0.182 174.712 174.900 -0.010 0.000 0.981 989 G CA 0.213 45.304 45.100 -0.016 0.000 0.665 989 G HN 0.769 nan 8.290 nan 0.000 0.528 990 D N 1.322 121.719 120.400 -0.004 0.000 3.168 990 D HA 0.369 5.008 4.640 -0.002 0.000 0.255 990 D C 0.323 176.621 176.300 -0.004 0.000 1.314 990 D CA -0.287 53.713 54.000 0.000 0.000 0.900 990 D CB 0.015 40.821 40.800 0.011 0.000 1.072 990 D HN 0.376 nan 8.370 nan 0.000 0.487 991 D N 0.000 120.396 120.400 -0.006 0.000 6.856 991 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 991 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 991 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 991 D HN 0.000 nan 8.370 nan 0.000 0.683