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 3gw6_1_C DATA FIRST_RESID 800 DATA SEQUENCE HVTIRAXXXX XIRSEVLMEG EYGFIGKSIP TDNPAGQRII FCGGEGTSST DATA SEQUENCE TGAQITLYGA NNTDSRRIVY NGDEHLFQSA DVKPYNDNVT ALGGPSNRFT DATA SEQUENCE TAYLGSNPIV TANGERKTEP VVFDDAFLDA WGDVHYIMYQ WLDAVQLKXX DATA SEQUENCE XARIHFGVIA QQIRDVFIAH GLMXXNSTNC RYAVLCYDKY PRMTDTVFSH DATA SEQUENCE NEIVEHTDEE GNVTTTEEPV YTEVVIHEEG EEWGVRPDGI FFAEAAYQRR DATA SEQUENCE KLERIEARLS ALEQ 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 800 H HA 0.000 nan 4.556 nan 0.000 0.296 800 H C 0.000 175.317 175.328 -0.019 0.000 0.993 800 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 800 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 801 V N 2.469 122.550 119.914 0.278 0.000 2.667 801 V HA 0.774 4.894 4.120 0.001 0.000 0.308 801 V C 0.423 176.660 176.094 0.239 0.000 1.048 801 V CA -0.436 61.979 62.300 0.192 0.000 0.928 801 V CB 1.673 33.544 31.823 0.079 0.000 1.004 801 V HN 0.773 nan 8.190 nan 0.000 0.444 802 T N 4.183 118.826 114.554 0.149 0.000 2.792 802 T HA 0.634 4.984 4.350 0.001 0.000 0.280 802 T C -0.557 174.176 174.700 0.055 0.000 0.990 802 T CA -0.620 61.550 62.100 0.116 0.000 0.960 802 T CB 0.884 69.817 68.868 0.108 0.000 0.939 802 T HN 0.568 nan 8.240 nan 0.000 0.439 803 I N 4.745 125.342 120.570 0.044 0.000 2.395 803 I HA 0.434 4.605 4.170 0.001 0.000 0.289 803 I C 0.936 177.066 176.117 0.021 0.000 1.023 803 I CA -0.423 60.893 61.300 0.027 0.000 1.350 803 I CB 0.871 38.885 38.000 0.024 0.000 1.409 803 I HN 0.703 nan 8.210 nan 0.000 0.507 804 R N 3.215 123.724 120.500 0.015 0.000 2.828 804 R HA 0.762 5.102 4.340 0.001 0.000 0.264 804 R C 0.081 176.386 176.300 0.008 0.000 1.022 804 R CA -0.827 55.280 56.100 0.011 0.000 1.021 804 R CB 1.466 31.770 30.300 0.006 0.000 1.163 804 R HN 0.737 nan 8.270 nan 0.000 0.494 812 R N 2.763 123.264 120.500 0.003 0.000 2.533 812 R HA 0.730 5.070 4.340 0.001 0.000 0.288 812 R C -0.744 175.559 176.300 0.005 0.000 1.039 812 R CA -0.191 55.911 56.100 0.004 0.000 0.909 812 R CB 1.843 32.145 30.300 0.003 0.000 1.195 812 R HN 0.207 nan 8.270 nan 0.000 0.438 813 S N 1.407 117.111 115.700 0.007 0.000 2.610 813 S HA 0.394 4.865 4.470 0.001 0.000 0.273 813 S C -0.315 174.291 174.600 0.009 0.000 1.274 813 S CA -0.751 57.454 58.200 0.009 0.000 1.023 813 S CB 1.475 64.683 63.200 0.012 0.000 0.962 813 S HN 0.777 nan 8.310 nan 0.000 0.523 814 E N 0.510 120.716 120.200 0.010 0.000 2.291 814 E HA 0.523 4.874 4.350 0.001 0.000 0.276 814 E C -1.996 174.611 176.600 0.011 0.000 0.896 814 E CA -0.604 55.802 56.400 0.009 0.000 0.774 814 E CB 1.885 31.590 29.700 0.007 0.000 1.227 814 E HN 0.535 nan 8.360 nan 0.000 0.413 815 V N 5.461 125.382 119.914 0.012 0.000 2.407 815 V HA 0.434 4.554 4.120 0.001 0.000 0.291 815 V C -0.507 175.595 176.094 0.013 0.000 1.018 815 V CA -0.616 61.692 62.300 0.014 0.000 0.842 815 V CB 1.276 33.110 31.823 0.018 0.000 0.996 815 V HN 0.616 nan 8.190 nan 0.000 0.426 816 L N 5.753 126.983 121.223 0.012 0.000 2.322 816 L HA 0.627 4.967 4.340 0.001 0.000 0.281 816 L C -0.255 176.623 176.870 0.013 0.000 1.014 816 L CA -0.322 54.525 54.840 0.012 0.000 0.815 816 L CB 1.836 43.901 42.059 0.010 0.000 1.247 816 L HN 0.519 nan 8.230 nan 0.000 0.421 817 M N 3.058 122.667 119.600 0.016 0.000 2.205 817 M HA 0.398 4.878 4.480 0.001 0.000 0.344 817 M C -0.190 176.115 176.300 0.009 0.000 1.085 817 M CA -0.458 54.851 55.300 0.015 0.000 1.001 817 M CB 1.759 34.375 32.600 0.027 0.000 1.626 817 M HN 0.563 nan 8.290 nan 0.000 0.442 818 E N 1.238 121.436 120.200 -0.003 0.000 3.188 818 E HA 0.707 5.058 4.350 0.001 0.000 0.262 818 E C 0.496 177.077 176.600 -0.032 0.000 1.341 818 E CA -0.233 56.161 56.400 -0.011 0.000 1.140 818 E CB 0.651 30.344 29.700 -0.012 0.000 1.306 818 E HN 0.868 nan 8.360 nan 0.000 0.694 819 G N 0.597 109.375 108.800 -0.037 0.000 2.741 819 G HA2 -0.338 3.622 3.960 0.001 0.000 0.222 819 G HA3 -0.338 3.622 3.960 0.001 0.000 0.222 819 G C 0.515 175.391 174.900 -0.040 0.000 1.364 819 G CA 0.338 45.398 45.100 -0.066 0.000 0.866 819 G HN 0.686 nan 8.290 nan 0.000 0.555 820 E N -0.988 119.181 120.200 -0.051 0.000 2.028 820 E HA 0.035 4.386 4.350 0.001 0.000 0.191 820 E C 1.062 177.741 176.600 0.132 0.000 0.988 820 E CA 1.735 58.165 56.400 0.050 0.000 0.799 820 E CB -0.049 29.720 29.700 0.116 0.000 0.755 820 E HN 0.870 nan 8.360 nan 0.000 0.447 821 Y N -2.333 117.991 120.300 0.040 0.000 2.605 821 Y HA 0.722 5.272 4.550 0.000 0.000 0.343 821 Y C -0.136 175.808 175.900 0.073 0.000 1.036 821 Y CA -1.036 57.096 58.100 0.054 0.000 1.065 821 Y CB 1.146 39.644 38.460 0.063 0.000 1.288 821 Y HN -0.098 nan 8.280 nan 0.000 0.481 822 G N 0.872 109.814 108.800 0.238 0.000 2.400 822 G HA2 0.549 4.509 3.960 0.001 0.000 0.333 822 G HA3 0.549 4.509 3.960 0.001 0.000 0.333 822 G C -2.417 172.693 174.900 0.351 0.000 1.143 822 G CA -0.747 44.457 45.100 0.173 0.000 0.914 822 G HN 0.721 nan 8.290 nan 0.000 0.480 823 F N 2.114 122.141 119.950 0.128 0.000 2.539 823 F HA 0.664 5.191 4.527 0.001 0.000 0.318 823 F C -0.829 175.030 175.800 0.098 0.000 1.135 823 F CA -1.232 56.859 58.000 0.151 0.000 0.915 823 F CB 1.595 40.710 39.000 0.191 0.000 1.176 823 F HN 0.261 nan 8.300 nan 0.000 0.440 824 I N 6.493 126.716 120.570 -0.578 0.000 2.437 824 I HA 0.518 4.688 4.170 0.001 0.000 0.279 824 I C 0.184 175.888 176.117 -0.687 0.000 1.028 824 I CA -0.480 60.566 61.300 -0.422 0.000 1.142 824 I CB 1.111 39.048 38.000 -0.105 0.000 1.266 824 I HN 0.762 nan 8.210 nan 0.000 0.461 825 G N 4.264 112.688 108.800 -0.626 0.000 2.788 825 G HA2 0.636 4.596 3.960 0.001 0.000 0.293 825 G HA3 0.636 4.596 3.960 0.001 0.000 0.293 825 G C -1.378 173.474 174.900 -0.081 0.000 1.305 825 G CA -0.532 44.341 45.100 -0.378 0.000 1.005 825 G HN 0.341 nan 8.290 nan 0.000 0.496 826 K N 0.477 120.869 120.400 -0.012 0.000 2.394 826 K HA 0.504 4.824 4.320 0.001 0.000 0.260 826 K C 0.610 177.224 176.600 0.024 0.000 0.967 826 K CA -0.457 55.816 56.287 -0.024 0.000 0.855 826 K CB 0.987 33.445 32.500 -0.070 0.000 1.101 826 K HN 0.672 nan 8.250 nan 0.000 0.433 827 S N 3.719 119.431 115.700 0.019 0.000 2.580 827 S HA 0.192 4.662 4.470 0.001 0.000 0.261 827 S C 0.623 175.228 174.600 0.009 0.000 1.366 827 S CA -0.542 57.674 58.200 0.027 0.000 0.996 827 S CB 0.096 63.305 63.200 0.016 0.000 0.902 827 S HN 0.561 nan 8.310 nan 0.000 0.566 828 I N 2.414 122.991 120.570 0.013 0.000 2.421 828 I HA 0.198 4.368 4.170 0.001 0.000 0.291 828 I C -2.072 174.041 176.117 -0.006 0.000 1.089 828 I CA -1.885 59.418 61.300 0.004 0.000 1.354 828 I CB 0.025 38.030 38.000 0.008 0.000 1.413 828 I HN 0.455 nan 8.210 nan 0.000 0.513 829 P HA 0.045 nan 4.420 nan 0.000 0.264 829 P C 0.638 177.930 177.300 -0.014 0.000 1.193 829 P CA 0.080 63.166 63.100 -0.022 0.000 0.763 829 P CB 0.669 32.349 31.700 -0.034 0.000 0.810 830 T N 0.516 115.063 114.554 -0.011 0.000 2.770 830 T HA -0.089 4.261 4.350 0.001 0.000 0.263 830 T C 0.907 175.604 174.700 -0.006 0.000 1.039 830 T CA 1.474 63.570 62.100 -0.007 0.000 1.142 830 T CB -0.269 68.596 68.868 -0.005 0.000 0.868 830 T HN 0.465 nan 8.240 nan 0.000 0.435 831 D N 0.224 120.619 120.400 -0.008 0.000 2.338 831 D HA 0.077 4.717 4.640 0.001 0.000 0.208 831 D C 0.865 177.160 176.300 -0.008 0.000 0.997 831 D CA 0.432 54.428 54.000 -0.006 0.000 0.880 831 D CB 0.131 40.928 40.800 -0.004 0.000 0.980 831 D HN 0.183 nan 8.370 nan 0.000 0.509 832 N N 0.474 119.165 118.700 -0.015 0.000 2.672 832 N HA 0.140 4.881 4.740 0.001 0.000 0.295 832 N C -2.145 173.350 175.510 -0.025 0.000 1.924 832 N CA -1.256 51.783 53.050 -0.019 0.000 0.851 832 N CB 1.556 40.028 38.487 -0.025 0.000 1.281 832 N HN -0.185 nan 8.380 nan 0.000 0.494 833 P HA -0.047 nan 4.420 nan 0.000 0.219 833 P C 1.105 178.397 177.300 -0.013 0.000 1.146 833 P CA 0.815 63.907 63.100 -0.015 0.000 0.808 833 P CB 0.326 32.022 31.700 -0.006 0.000 0.779 834 A N -0.382 122.433 122.820 -0.009 0.000 2.121 834 A HA 0.045 4.365 4.320 0.001 0.000 0.218 834 A C 2.129 179.710 177.584 -0.006 0.000 1.154 834 A CA 1.598 53.636 52.037 0.001 0.000 0.679 834 A CB -1.401 17.602 19.000 0.005 0.000 0.795 834 A HN 0.319 nan 8.150 nan 0.000 0.458 835 G N -1.432 107.344 108.800 -0.039 0.000 3.233 835 G HA2 0.190 4.150 3.960 0.001 0.000 0.234 835 G HA3 0.190 4.150 3.960 0.001 0.000 0.234 835 G C 0.499 175.320 174.900 -0.131 0.000 1.137 835 G CA -0.054 44.993 45.100 -0.089 0.000 0.763 835 G HN 0.544 nan 8.290 nan 0.000 0.549 836 Q N 1.446 121.196 119.800 -0.084 0.000 2.264 836 Q HA 0.153 4.493 4.340 0.001 0.000 0.296 836 Q C 0.320 176.236 176.000 -0.140 0.000 1.103 836 Q CA 0.417 56.165 55.803 -0.092 0.000 0.967 836 Q CB 0.123 28.837 28.738 -0.040 0.000 1.090 836 Q HN 0.633 nan 8.270 nan 0.000 0.379 837 R N 2.930 123.306 120.500 -0.207 0.000 2.774 837 R HA 0.511 4.852 4.340 0.001 0.000 0.279 837 R C -1.636 174.484 176.300 -0.301 0.000 1.022 837 R CA -0.897 55.031 56.100 -0.287 0.000 0.855 837 R CB 0.790 30.778 30.300 -0.521 0.000 1.279 837 R HN 0.463 nan 8.270 nan 0.000 0.485 838 I N 1.911 122.281 120.570 -0.334 0.000 2.466 838 I HA 0.414 4.584 4.170 0.001 0.000 0.289 838 I C -0.488 175.292 176.117 -0.561 0.000 1.026 838 I CA -1.098 59.921 61.300 -0.467 0.000 1.078 838 I CB 2.165 39.839 38.000 -0.544 0.000 1.249 838 I HN 0.434 nan 8.210 nan 0.000 0.429 839 I N 6.305 126.544 120.570 -0.551 0.000 2.312 839 I HA 0.299 4.469 4.170 0.001 0.000 0.290 839 I C -0.865 174.963 176.117 -0.483 0.000 1.008 839 I CA -0.376 60.681 61.300 -0.406 0.000 1.226 839 I CB 0.703 38.554 38.000 -0.248 0.000 1.371 839 I HN 0.294 nan 8.210 nan 0.000 0.468 840 F N 5.692 125.593 119.950 -0.082 0.000 2.410 840 F HA 0.451 4.978 4.527 0.000 0.000 0.349 840 F C 0.314 176.087 175.800 -0.046 0.000 1.117 840 F CA -0.531 57.432 58.000 -0.061 0.000 1.104 840 F CB 1.257 40.228 39.000 -0.049 0.000 1.122 840 F HN 0.379 nan 8.300 nan 0.000 0.483 841 C N 2.117 121.478 119.300 0.102 0.000 2.626 841 C HA 0.679 5.139 4.460 0.001 0.000 0.310 841 C C 1.276 176.289 174.990 0.038 0.000 1.191 841 C CA -0.392 58.653 59.018 0.045 0.000 1.517 841 C CB 0.921 28.652 27.740 -0.015 0.000 2.102 841 C HN 1.021 nan 8.230 nan 0.000 0.479 842 G N 2.464 111.280 108.800 0.026 0.000 2.920 842 G HA2 0.447 4.408 3.960 0.001 0.000 0.208 842 G HA3 0.447 4.408 3.960 0.001 0.000 0.208 842 G C 0.562 175.462 174.900 -0.000 0.000 1.159 842 G CA 0.774 45.882 45.100 0.013 0.000 0.784 842 G HN 1.185 nan 8.290 nan 0.000 0.535 843 G N -0.471 108.323 108.800 -0.009 0.000 3.015 843 G HA2 0.470 4.430 3.960 0.001 0.000 0.281 843 G HA3 0.470 4.430 3.960 0.001 0.000 0.281 843 G C 0.597 175.479 174.900 -0.031 0.000 1.386 843 G CA 0.085 45.173 45.100 -0.020 0.000 0.959 843 G HN 0.187 nan 8.290 nan 0.000 0.522 844 E N -1.253 118.927 120.200 -0.034 0.000 2.208 844 E HA 0.191 4.541 4.350 0.001 0.000 0.193 844 E C 1.121 177.684 176.600 -0.062 0.000 0.988 844 E CA 0.673 57.051 56.400 -0.036 0.000 0.828 844 E CB 0.120 29.806 29.700 -0.023 0.000 0.763 844 E HN 0.506 nan 8.360 nan 0.000 0.478 845 G N -0.406 108.340 108.800 -0.091 0.000 3.042 845 G HA2 0.234 4.194 3.960 0.001 0.000 0.278 845 G HA3 0.234 4.194 3.960 0.001 0.000 0.278 845 G C 0.104 174.890 174.900 -0.190 0.000 1.371 845 G CA -0.010 45.008 45.100 -0.138 0.000 1.009 845 G HN -0.041 nan 8.290 nan 0.000 0.523 846 T N -0.623 113.768 114.554 -0.272 0.000 2.951 846 T HA 0.041 4.391 4.350 0.001 0.000 0.268 846 T C 1.530 175.962 174.700 -0.447 0.000 1.073 846 T CA 1.349 63.281 62.100 -0.279 0.000 1.134 846 T CB -0.365 68.387 68.868 -0.193 0.000 0.884 846 T HN 0.467 nan 8.240 nan 0.000 0.479 847 S N 0.864 116.117 115.700 -0.745 0.000 2.531 847 S HA 0.174 4.644 4.470 0.001 0.000 0.279 847 S C 1.568 176.039 174.600 -0.215 0.000 1.305 847 S CA 0.040 57.836 58.200 -0.673 0.000 1.058 847 S CB 0.839 63.632 63.200 -0.679 0.000 0.899 847 S HN 0.542 nan 8.310 nan 0.000 0.493 848 S N 3.011 118.669 115.700 -0.070 0.000 2.507 848 S HA -0.114 4.356 4.470 0.001 0.000 0.235 848 S C 1.825 176.425 174.600 -0.000 0.000 0.988 848 S CA 1.132 59.328 58.200 -0.005 0.000 0.944 848 S CB -1.096 62.134 63.200 0.051 0.000 0.762 848 S HN 0.941 nan 8.310 nan 0.000 0.526 849 T N -1.407 113.149 114.554 0.003 0.000 2.929 849 T HA -0.076 4.274 4.350 0.001 0.000 0.271 849 T C 1.646 176.339 174.700 -0.010 0.000 1.085 849 T CA 1.723 63.829 62.100 0.011 0.000 1.125 849 T CB -1.005 67.883 68.868 0.034 0.000 0.874 849 T HN 0.385 nan 8.240 nan 0.000 0.494 850 T N 0.754 115.287 114.554 -0.036 0.000 2.978 850 T HA 0.467 4.817 4.350 0.001 0.000 0.262 850 T C 0.826 175.511 174.700 -0.026 0.000 1.063 850 T CA 0.854 62.931 62.100 -0.038 0.000 1.140 850 T CB -0.216 68.612 68.868 -0.065 0.000 0.886 850 T HN 0.789 nan 8.240 nan 0.000 0.470 851 G N -0.226 108.561 108.800 -0.022 0.000 2.466 851 G HA2 0.555 4.516 3.960 0.001 0.000 0.291 851 G HA3 0.555 4.516 3.960 0.001 0.000 0.291 851 G C -1.364 173.536 174.900 0.001 0.000 1.460 851 G CA -0.400 44.694 45.100 -0.011 0.000 0.791 851 G HN 0.261 nan 8.290 nan 0.000 0.505 852 A N -0.136 122.687 122.820 0.004 0.000 2.511 852 A HA 0.581 4.901 4.320 0.001 0.000 0.242 852 A C 0.370 177.983 177.584 0.049 0.000 1.069 852 A CA 0.532 52.581 52.037 0.021 0.000 0.763 852 A CB 0.178 19.181 19.000 0.004 0.000 1.001 852 A HN 0.647 nan 8.150 nan 0.000 0.498 853 Q N 0.379 120.227 119.800 0.080 0.000 2.423 853 Q HA 0.701 5.041 4.340 0.001 0.000 0.278 853 Q C -1.426 174.653 176.000 0.131 0.000 1.097 853 Q CA -0.512 55.348 55.803 0.095 0.000 0.809 853 Q CB 2.587 31.366 28.738 0.068 0.000 1.391 853 Q HN 0.713 nan 8.270 nan 0.000 0.428 854 I N 1.150 121.806 120.570 0.143 0.000 2.478 854 I HA 0.334 4.504 4.170 0.001 0.000 0.287 854 I C -0.894 175.303 176.117 0.134 0.000 1.042 854 I CA -0.438 60.925 61.300 0.105 0.000 1.067 854 I CB 2.376 40.437 38.000 0.102 0.000 1.233 854 I HN 0.472 nan 8.210 nan 0.000 0.431 855 T N 7.099 121.672 114.554 0.031 0.000 2.786 855 T HA 0.535 4.886 4.350 0.001 0.000 0.283 855 T C -0.250 174.469 174.700 0.032 0.000 0.992 855 T CA -0.466 61.623 62.100 -0.019 0.000 0.954 855 T CB 0.973 69.774 68.868 -0.112 0.000 0.934 855 T HN 0.264 nan 8.240 nan 0.000 0.440 856 L N 4.174 125.409 121.223 0.020 0.000 2.255 856 L HA 0.447 4.787 4.340 0.001 0.000 0.289 856 L C -0.587 176.293 176.870 0.016 0.000 1.046 856 L CA -0.955 53.937 54.840 0.087 0.000 0.816 856 L CB 0.289 42.427 42.059 0.132 0.000 1.197 856 L HN 0.651 nan 8.230 nan 0.000 0.427 857 Y N 1.502 121.777 120.300 -0.043 0.000 2.316 857 Y HA 0.341 4.891 4.550 0.000 0.000 0.331 857 Y C 1.354 177.238 175.900 -0.027 0.000 1.083 857 Y CA -0.429 57.644 58.100 -0.045 0.000 1.206 857 Y CB 1.284 39.719 38.460 -0.041 0.000 1.195 857 Y HN 0.677 nan 8.280 nan 0.000 0.497 858 G N 0.847 109.696 108.800 0.082 0.000 2.683 858 G HA2 0.261 4.222 3.960 0.001 0.000 0.260 858 G HA3 0.261 4.222 3.960 0.001 0.000 0.260 858 G C 0.759 175.702 174.900 0.073 0.000 1.238 858 G CA -0.014 45.121 45.100 0.059 0.000 0.934 858 G HN 0.821 nan 8.290 nan 0.000 0.534 859 A N -0.571 122.280 122.820 0.050 0.000 2.021 859 A HA 0.049 4.369 4.320 0.001 0.000 0.216 859 A C 2.020 179.622 177.584 0.031 0.000 1.163 859 A CA 1.172 53.232 52.037 0.039 0.000 0.676 859 A CB -0.202 18.817 19.000 0.031 0.000 0.818 859 A HN 0.571 nan 8.150 nan 0.000 0.453 860 N N 0.784 119.500 118.700 0.028 0.000 2.515 860 N HA -0.038 4.702 4.740 0.001 0.000 0.185 860 N C 0.536 176.061 175.510 0.024 0.000 1.109 860 N CA 0.106 53.168 53.050 0.020 0.000 0.903 860 N CB -0.164 38.330 38.487 0.012 0.000 0.969 860 N HN 0.411 nan 8.380 nan 0.000 0.450 861 N N 0.578 119.304 118.700 0.043 0.000 2.518 861 N HA 0.014 4.755 4.740 0.001 0.000 0.266 861 N C 0.690 176.237 175.510 0.062 0.000 1.196 861 N CA 0.325 53.415 53.050 0.067 0.000 0.947 861 N CB 0.780 39.351 38.487 0.141 0.000 1.098 861 N HN -0.012 nan 8.380 nan 0.000 0.450 862 T N 1.264 115.851 114.554 0.056 0.000 2.653 862 T HA -0.194 4.156 4.350 0.001 0.000 0.267 862 T C -0.055 174.655 174.700 0.017 0.000 1.037 862 T CA 1.424 63.545 62.100 0.034 0.000 1.159 862 T CB -0.168 68.722 68.868 0.038 0.000 0.859 862 T HN 0.566 nan 8.240 nan 0.000 0.449 863 D N 2.069 122.483 120.400 0.023 0.000 2.557 863 D HA 0.282 4.923 4.640 0.001 0.000 0.236 863 D C -0.313 175.941 176.300 -0.076 0.000 1.154 863 D CA 0.013 53.965 54.000 -0.079 0.000 0.985 863 D CB 0.543 41.209 40.800 -0.223 0.000 1.010 863 D HN 0.130 nan 8.370 nan 0.000 0.516 864 S N 1.092 116.777 115.700 -0.025 0.000 2.563 864 S HA -0.094 4.377 4.470 0.001 0.000 0.294 864 S C 1.068 175.661 174.600 -0.011 0.000 1.279 864 S CA 0.121 58.323 58.200 0.004 0.000 1.069 864 S CB 0.198 63.399 63.200 0.002 0.000 0.828 864 S HN 0.462 nan 8.310 nan 0.000 0.497 865 R N 0.539 121.061 120.500 0.036 0.000 3.610 865 R HA -0.205 4.136 4.340 0.001 0.000 0.274 865 R C 0.258 176.557 176.300 -0.002 0.000 1.123 865 R CA 0.942 57.063 56.100 0.036 0.000 0.747 865 R CB -1.460 28.850 30.300 0.017 0.000 1.149 865 R HN 0.717 nan 8.270 nan 0.000 0.471 866 R N 1.348 121.803 120.500 -0.074 0.000 2.490 866 R HA 0.430 4.771 4.340 0.001 0.000 0.278 866 R C -0.202 176.058 176.300 -0.067 0.000 1.069 866 R CA -0.181 55.767 56.100 -0.253 0.000 1.080 866 R CB 0.652 30.485 30.300 -0.778 0.000 1.030 866 R HN 0.169 nan 8.270 nan 0.000 0.491 867 I N 3.880 124.404 120.570 -0.078 0.000 2.498 867 I HA 0.298 4.468 4.170 0.001 0.000 0.290 867 I C -0.861 175.158 176.117 -0.163 0.000 1.032 867 I CA -1.194 60.054 61.300 -0.085 0.000 1.073 867 I CB 2.233 40.109 38.000 -0.206 0.000 1.251 867 I HN 0.308 nan 8.210 nan 0.000 0.426 868 V N 6.339 126.191 119.914 -0.103 0.000 2.448 868 V HA 0.361 4.481 4.120 0.001 0.000 0.295 868 V C -1.010 175.003 176.094 -0.135 0.000 1.025 868 V CA -0.655 61.627 62.300 -0.031 0.000 0.859 868 V CB 1.368 33.278 31.823 0.145 0.000 0.988 868 V HN 0.429 nan 8.190 nan 0.000 0.431 869 Y N 3.277 123.654 120.300 0.128 0.000 2.353 869 Y HA 0.490 5.040 4.550 0.000 0.000 0.340 869 Y C 0.507 176.577 175.900 0.284 0.000 0.972 869 Y CA -0.490 57.709 58.100 0.165 0.000 1.157 869 Y CB 0.999 39.478 38.460 0.033 0.000 1.157 869 Y HN 0.556 nan 8.280 nan 0.000 0.495 870 N N 2.656 121.581 118.700 0.375 0.000 2.626 870 N HA 0.533 5.273 4.740 0.001 0.000 0.249 870 N C -0.691 174.914 175.510 0.159 0.000 1.021 870 N CA -0.198 53.016 53.050 0.273 0.000 0.886 870 N CB 1.111 39.702 38.487 0.173 0.000 1.149 870 N HN 0.903 nan 8.380 nan 0.000 0.517 871 G N 0.644 109.456 108.800 0.020 0.000 2.695 871 G HA2 0.230 4.190 3.960 0.001 0.000 0.290 871 G HA3 0.230 4.190 3.960 0.001 0.000 0.290 871 G C -0.417 174.343 174.900 -0.234 0.000 1.410 871 G CA -0.481 44.517 45.100 -0.170 0.000 0.844 871 G HN 0.305 nan 8.290 nan 0.000 0.478 872 D N -0.232 120.068 120.400 -0.166 0.000 2.339 872 D HA 0.158 4.798 4.640 0.001 0.000 0.217 872 D C 0.170 176.380 176.300 -0.149 0.000 1.050 872 D CA 0.811 54.741 54.000 -0.117 0.000 0.856 872 D CB 0.780 41.543 40.800 -0.061 0.000 0.922 872 D HN 0.471 nan 8.370 nan 0.000 0.518 873 E N -0.027 120.021 120.200 -0.253 0.000 2.311 873 E HA 0.170 4.520 4.350 0.001 0.000 0.281 873 E C -1.009 175.384 176.600 -0.346 0.000 0.905 873 E CA -0.566 55.706 56.400 -0.214 0.000 0.778 873 E CB 1.817 31.443 29.700 -0.123 0.000 1.240 873 E HN 0.062 nan 8.360 nan 0.000 0.410 874 H N 3.440 122.492 119.070 -0.030 0.000 2.638 874 H HA 0.348 4.904 4.556 0.001 0.000 0.303 874 H C -0.660 174.587 175.328 -0.135 0.000 1.034 874 H CA -0.368 55.620 56.048 -0.102 0.000 1.225 874 H CB 0.597 30.359 29.762 0.000 0.000 1.394 874 H HN 0.310 nan 8.280 nan 0.000 0.477 875 L N 4.461 125.588 121.223 -0.160 0.000 2.316 875 L HA 0.330 4.671 4.340 0.001 0.000 0.280 875 L C -0.503 176.218 176.870 -0.247 0.000 1.006 875 L CA -0.619 54.152 54.840 -0.115 0.000 0.836 875 L CB 0.827 42.839 42.059 -0.078 0.000 1.221 875 L HN 0.328 nan 8.230 nan 0.000 0.418 876 F N 2.205 122.154 119.950 -0.001 0.000 2.371 876 F HA 0.370 4.897 4.527 0.000 0.000 0.363 876 F C 0.569 176.362 175.800 -0.012 0.000 1.122 876 F CA -0.156 57.837 58.000 -0.013 0.000 1.129 876 F CB 1.200 40.181 39.000 -0.032 0.000 1.173 876 F HN 0.487 nan 8.300 nan 0.000 0.489 877 Q N 1.521 121.386 119.800 0.107 0.000 2.266 877 Q HA 0.416 4.757 4.340 0.001 0.000 0.261 877 Q C 0.545 176.583 176.000 0.064 0.000 0.985 877 Q CA -0.189 55.651 55.803 0.061 0.000 0.873 877 Q CB 1.499 30.247 28.738 0.018 0.000 1.306 877 Q HN 0.808 nan 8.270 nan 0.000 0.447 878 S N -0.560 115.167 115.700 0.044 0.000 2.769 878 S HA -0.242 4.229 4.470 0.001 0.000 0.264 878 S C -0.510 174.110 174.600 0.033 0.000 1.288 878 S CA 1.053 59.272 58.200 0.033 0.000 1.378 878 S CB -1.476 61.740 63.200 0.028 0.000 1.702 878 S HN 0.993 nan 8.310 nan 0.000 0.656 879 A N 0.430 123.277 122.820 0.045 0.000 2.589 879 A HA 0.591 4.911 4.320 0.001 0.000 0.296 879 A C -1.143 176.451 177.584 0.016 0.000 1.062 879 A CA -0.714 51.340 52.037 0.028 0.000 0.686 879 A CB 0.894 19.912 19.000 0.029 0.000 1.282 879 A HN 0.074 nan 8.150 nan 0.000 0.404 880 D N 0.510 120.902 120.400 -0.012 0.000 2.443 880 D HA 0.229 4.869 4.640 0.001 0.000 0.234 880 D C 0.124 176.372 176.300 -0.087 0.000 1.172 880 D CA 0.499 54.474 54.000 -0.042 0.000 0.878 880 D CB 0.676 41.450 40.800 -0.043 0.000 1.204 880 D HN 0.204 nan 8.370 nan 0.000 0.453 881 V N 2.844 122.666 119.914 -0.154 0.000 2.353 881 V HA 0.157 4.277 4.120 0.001 0.000 0.264 881 V C 0.641 176.618 176.094 -0.195 0.000 1.049 881 V CA -0.099 62.029 62.300 -0.286 0.000 0.896 881 V CB 0.156 31.697 31.823 -0.469 0.000 1.025 881 V HN 0.282 nan 8.190 nan 0.000 0.475 882 K N 4.583 124.893 120.400 -0.150 0.000 2.281 882 K HA 0.699 5.019 4.320 0.001 0.000 0.242 882 K C -2.462 174.102 176.600 -0.060 0.000 0.971 882 K CA -1.691 54.542 56.287 -0.091 0.000 0.834 882 K CB 1.801 34.258 32.500 -0.070 0.000 1.181 882 K HN 0.424 nan 8.250 nan 0.000 0.435 883 P HA 0.109 nan 4.420 nan 0.000 0.277 883 P C -0.260 177.072 177.300 0.054 0.000 1.240 883 P CA -0.358 62.755 63.100 0.023 0.000 0.798 883 P CB 0.446 32.160 31.700 0.022 0.000 0.979 884 Y N 1.848 122.138 120.300 -0.016 0.000 2.133 884 Y HA -0.139 4.411 4.550 0.000 0.000 0.287 884 Y C 0.691 176.586 175.900 -0.008 0.000 1.134 884 Y CA 1.402 59.496 58.100 -0.009 0.000 1.133 884 Y CB -0.084 38.376 38.460 -0.001 0.000 0.987 884 Y HN 0.406 nan 8.280 nan 0.000 0.502 885 N N 0.070 118.914 118.700 0.240 0.000 2.447 885 N HA 0.093 4.833 4.740 0.001 0.000 0.271 885 N C -1.468 174.070 175.510 0.047 0.000 1.226 885 N CA -0.541 52.587 53.050 0.130 0.000 0.980 885 N CB 0.349 38.931 38.487 0.159 0.000 1.206 885 N HN 0.050 nan 8.380 nan 0.000 0.558 886 D N 0.292 120.708 120.400 0.027 0.000 2.280 886 D HA 0.133 4.773 4.640 0.001 0.000 0.243 886 D C -0.679 175.632 176.300 0.018 0.000 1.129 886 D CA -0.114 53.892 54.000 0.011 0.000 0.848 886 D CB -0.008 40.792 40.800 0.000 0.000 1.107 886 D HN 0.548 nan 8.370 nan 0.000 0.471 887 N N 2.860 121.570 118.700 0.017 0.000 2.696 887 N HA -0.228 4.512 4.740 0.001 0.000 0.256 887 N C 0.151 175.674 175.510 0.022 0.000 1.031 887 N CA 1.272 54.333 53.050 0.018 0.000 0.730 887 N CB -0.832 37.663 38.487 0.014 0.000 0.894 887 N HN 0.260 nan 8.380 nan 0.000 0.544 888 V N -3.528 116.402 119.914 0.027 0.000 3.332 888 V HA 0.414 4.534 4.120 0.001 0.000 0.263 888 V C 0.615 176.725 176.094 0.027 0.000 1.562 888 V CA 0.965 63.282 62.300 0.027 0.000 1.040 888 V CB 0.542 32.384 31.823 0.032 0.000 0.857 888 V HN 0.519 nan 8.190 nan 0.000 0.428 889 T N -0.304 114.268 114.554 0.030 0.000 2.908 889 T HA 0.911 5.261 4.350 0.001 0.000 0.290 889 T C -0.247 174.470 174.700 0.029 0.000 1.034 889 T CA 0.059 62.176 62.100 0.029 0.000 1.010 889 T CB 2.049 70.937 68.868 0.033 0.000 1.068 889 T HN 1.119 nan 8.240 nan 0.000 0.481 890 A N 1.893 124.731 122.820 0.030 0.000 2.299 890 A HA 0.790 5.110 4.320 0.001 0.000 0.332 890 A C -0.383 177.236 177.584 0.059 0.000 1.131 890 A CA -1.103 50.958 52.037 0.039 0.000 0.844 890 A CB 0.835 19.855 19.000 0.033 0.000 1.251 890 A HN 0.918 nan 8.150 nan 0.000 0.486 891 L N 2.217 123.491 121.223 0.084 0.000 2.268 891 L HA 0.532 4.872 4.340 0.001 0.000 0.289 891 L C 0.982 177.977 176.870 0.209 0.000 1.064 891 L CA 0.913 55.855 54.840 0.169 0.000 0.824 891 L CB 0.054 42.193 42.059 0.134 0.000 1.202 891 L HN 1.313 nan 8.230 nan 0.000 0.433 892 G N 2.698 111.591 108.800 0.155 0.000 2.587 892 G HA2 0.186 4.146 3.960 0.001 0.000 0.212 892 G HA3 0.186 4.146 3.960 0.001 0.000 0.212 892 G C -0.356 174.495 174.900 -0.082 0.000 1.327 892 G CA -0.489 44.573 45.100 -0.064 0.000 0.898 892 G HN 1.027 nan 8.290 nan 0.000 0.551 893 G N -2.222 106.497 108.800 -0.136 0.000 2.506 893 G HA2 0.752 4.713 3.960 0.001 0.000 0.292 893 G HA3 0.752 4.713 3.960 0.001 0.000 0.292 893 G C -1.896 172.899 174.900 -0.174 0.000 1.425 893 G CA 0.556 45.580 45.100 -0.126 0.000 0.788 893 G HN 0.644 nan 8.290 nan 0.000 0.490 894 P HA -0.103 nan 4.420 nan 0.000 0.214 894 P C 1.539 178.592 177.300 -0.412 0.000 1.169 894 P CA 2.181 65.163 63.100 -0.197 0.000 0.908 894 P CB 0.330 31.980 31.700 -0.085 0.000 0.791 895 S N -1.819 113.454 115.700 -0.711 0.000 2.574 895 S HA 0.184 4.654 4.470 0.001 0.000 0.242 895 S C 0.345 174.568 174.600 -0.628 0.000 0.982 895 S CA -0.477 57.139 58.200 -0.974 0.000 0.977 895 S CB -1.193 60.869 63.200 -1.897 0.000 0.814 895 S HN 0.017 nan 8.310 nan 0.000 0.464 896 N N 1.921 120.375 118.700 -0.410 0.000 2.664 896 N HA 0.181 4.921 4.740 0.001 0.000 0.287 896 N C -1.130 174.155 175.510 -0.375 0.000 1.869 896 N CA -0.211 52.635 53.050 -0.340 0.000 0.832 896 N CB 0.995 39.322 38.487 -0.266 0.000 1.293 896 N HN 0.283 nan 8.380 nan 0.000 0.498 897 R N 0.124 120.436 120.500 -0.314 0.000 2.490 897 R HA 0.315 4.655 4.340 0.001 0.000 0.280 897 R C -0.328 175.811 176.300 -0.267 0.000 1.077 897 R CA -0.082 55.877 56.100 -0.236 0.000 1.065 897 R CB 0.760 30.977 30.300 -0.139 0.000 1.003 897 R HN 0.024 nan 8.270 nan 0.000 0.470 898 F N 0.693 120.626 119.950 -0.027 0.000 2.396 898 F HA 0.058 4.585 4.527 0.000 0.000 0.343 898 F C 1.998 177.797 175.800 -0.003 0.000 1.104 898 F CA -0.278 57.720 58.000 -0.003 0.000 1.161 898 F CB 1.375 40.384 39.000 0.014 0.000 1.146 898 F HN 0.651 nan 8.300 nan 0.000 0.522 899 T N -1.612 113.065 114.554 0.204 0.000 2.759 899 T HA -0.021 4.329 4.350 0.001 0.000 0.269 899 T C 0.550 175.316 174.700 0.111 0.000 1.042 899 T CA 1.676 63.840 62.100 0.107 0.000 1.140 899 T CB -0.550 68.376 68.868 0.097 0.000 0.864 899 T HN 0.720 nan 8.240 nan 0.000 0.455 900 T N -1.706 112.936 114.554 0.145 0.000 2.654 900 T HA 0.645 4.995 4.350 0.001 0.000 0.303 900 T C -1.669 173.064 174.700 0.055 0.000 1.656 900 T CA -0.753 61.386 62.100 0.065 0.000 0.971 900 T CB 1.132 69.969 68.868 -0.052 0.000 1.811 900 T HN 0.640 nan 8.240 nan 0.000 0.483 901 A N 0.028 122.834 122.820 -0.023 0.000 2.365 901 A HA 0.796 5.116 4.320 0.001 0.000 0.318 901 A C -1.767 175.782 177.584 -0.057 0.000 1.091 901 A CA -0.846 51.188 52.037 -0.004 0.000 0.763 901 A CB 0.885 19.868 19.000 -0.029 0.000 1.248 901 A HN 0.751 nan 8.150 nan 0.000 0.442 902 Y N 1.558 121.843 120.300 -0.025 0.000 2.335 902 Y HA 0.597 5.147 4.550 0.000 0.000 0.339 902 Y C -0.071 175.822 175.900 -0.013 0.000 0.987 902 Y CA -0.171 57.924 58.100 -0.009 0.000 1.140 902 Y CB 1.435 39.892 38.460 -0.006 0.000 1.173 902 Y HN 0.518 nan 8.280 nan 0.000 0.486 903 L N 1.358 122.634 121.223 0.088 0.000 2.371 903 L HA 0.568 4.909 4.340 0.001 0.000 0.262 903 L C 0.994 177.894 176.870 0.050 0.000 1.006 903 L CA -0.799 54.073 54.840 0.054 0.000 0.818 903 L CB 2.173 44.245 42.059 0.022 0.000 1.354 903 L HN 0.784 nan 8.230 nan 0.000 0.415 904 G N -0.062 108.762 108.800 0.040 0.000 2.777 904 G HA2 0.166 4.126 3.960 0.001 0.000 0.211 904 G HA3 0.166 4.126 3.960 0.001 0.000 0.211 904 G C 0.373 175.286 174.900 0.022 0.000 1.149 904 G CA 0.769 45.888 45.100 0.032 0.000 0.785 904 G HN 0.610 nan 8.290 nan 0.000 0.536 905 S N -0.883 114.829 115.700 0.019 0.000 2.643 905 S HA 0.441 4.912 4.470 0.001 0.000 0.270 905 S C -1.312 173.297 174.600 0.015 0.000 1.166 905 S CA -1.010 57.199 58.200 0.015 0.000 0.815 905 S CB 1.271 64.480 63.200 0.014 0.000 1.139 905 S HN -0.049 nan 8.310 nan 0.000 0.472 906 N N 2.083 120.792 118.700 0.015 0.000 2.518 906 N HA 0.428 5.169 4.740 0.001 0.000 0.266 906 N C -2.547 172.979 175.510 0.026 0.000 1.196 906 N CA -0.861 52.201 53.050 0.019 0.000 0.947 906 N CB -0.406 38.092 38.487 0.018 0.000 1.098 906 N HN 0.508 nan 8.380 nan 0.000 0.450 907 P HA 0.077 nan 4.420 nan 0.000 0.264 907 P C -0.222 177.105 177.300 0.046 0.000 1.179 907 P CA 0.354 63.477 63.100 0.038 0.000 0.763 907 P CB 0.538 32.267 31.700 0.049 0.000 0.806 908 I N 1.939 122.534 120.570 0.041 0.000 2.377 908 I HA 0.290 4.460 4.170 0.001 0.000 0.293 908 I C -0.308 175.842 176.117 0.054 0.000 0.987 908 I CA -0.880 60.448 61.300 0.046 0.000 1.185 908 I CB 1.677 39.696 38.000 0.032 0.000 1.341 908 I HN -0.029 nan 8.210 nan 0.000 0.455 909 V N 4.508 124.463 119.914 0.069 0.000 2.495 909 V HA 0.657 4.777 4.120 0.001 0.000 0.298 909 V C -0.125 176.000 176.094 0.053 0.000 1.031 909 V CA -0.382 61.960 62.300 0.070 0.000 0.871 909 V CB 1.842 33.729 31.823 0.107 0.000 0.988 909 V HN 0.837 nan 8.190 nan 0.000 0.432 910 T N 2.441 117.017 114.554 0.036 0.000 2.932 910 T HA 0.626 4.977 4.350 0.001 0.000 0.318 910 T C 0.459 175.167 174.700 0.014 0.000 1.265 910 T CA 0.383 62.497 62.100 0.023 0.000 1.036 910 T CB 2.013 70.891 68.868 0.018 0.000 1.209 910 T HN 0.797 nan 8.240 nan 0.000 0.484 911 A N 2.925 125.748 122.820 0.005 0.000 2.147 911 A HA 0.338 4.658 4.320 0.001 0.000 0.211 911 A C 1.144 178.727 177.584 -0.001 0.000 1.160 911 A CA 0.957 52.993 52.037 -0.001 0.000 0.781 911 A CB -0.821 18.173 19.000 -0.009 0.000 0.842 911 A HN 1.225 nan 8.150 nan 0.000 0.475 912 N N -1.294 117.406 118.700 0.000 0.000 2.725 912 N HA -0.237 4.504 4.740 0.001 0.000 0.251 912 N C 0.832 176.340 175.510 -0.004 0.000 1.031 912 N CA 0.752 53.800 53.050 -0.002 0.000 0.720 912 N CB -1.285 37.200 38.487 -0.002 0.000 0.930 912 N HN 1.401 nan 8.380 nan 0.000 0.543 913 G N -0.591 108.206 108.800 -0.006 0.000 2.179 913 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 913 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 913 G C -0.074 174.820 174.900 -0.009 0.000 0.977 913 G CA 0.630 45.726 45.100 -0.007 0.000 0.641 913 G HN 0.667 nan 8.290 nan 0.000 0.533 914 E N 0.250 120.444 120.200 -0.009 0.000 2.398 914 E HA 0.388 4.738 4.350 0.001 0.000 0.263 914 E C 0.646 177.236 176.600 -0.017 0.000 1.046 914 E CA -0.100 56.293 56.400 -0.012 0.000 0.908 914 E CB 0.431 30.125 29.700 -0.011 0.000 0.963 914 E HN 0.365 nan 8.360 nan 0.000 0.431 915 R N 2.388 122.876 120.500 -0.019 0.000 2.229 915 R HA 0.226 4.567 4.340 0.001 0.000 0.328 915 R C -0.358 175.924 176.300 -0.031 0.000 1.009 915 R CA -0.337 55.749 56.100 -0.024 0.000 0.864 915 R CB 0.937 31.224 30.300 -0.022 0.000 1.085 915 R HN 0.279 nan 8.270 nan 0.000 0.453 916 K N 1.131 121.508 120.400 -0.037 0.000 2.098 916 K HA 0.210 4.530 4.320 0.001 0.000 0.258 916 K C 0.329 176.899 176.600 -0.051 0.000 0.973 916 K CA -0.726 55.532 56.287 -0.049 0.000 0.898 916 K CB 1.213 33.678 32.500 -0.058 0.000 1.057 916 K HN 0.558 nan 8.250 nan 0.000 0.447 917 T N -1.505 113.013 114.554 -0.060 0.000 2.791 917 T HA -0.076 4.274 4.350 0.001 0.000 0.323 917 T C 0.357 175.021 174.700 -0.061 0.000 1.082 917 T CA -0.576 61.488 62.100 -0.060 0.000 1.084 917 T CB 0.479 69.304 68.868 -0.072 0.000 0.992 917 T HN 0.638 nan 8.240 nan 0.000 0.547 918 E N 1.946 122.114 120.200 -0.054 0.000 2.415 918 E HA 0.116 4.467 4.350 0.001 0.000 0.260 918 E C -2.057 174.506 176.600 -0.063 0.000 1.016 918 E CA -1.545 54.825 56.400 -0.050 0.000 0.924 918 E CB -0.151 29.525 29.700 -0.040 0.000 0.961 918 E HN 0.414 nan 8.360 nan 0.000 0.459 919 P HA -0.097 nan 4.420 nan 0.000 0.260 919 P C -1.092 176.165 177.300 -0.072 0.000 1.172 919 P CA 0.142 63.197 63.100 -0.075 0.000 0.760 919 P CB 0.607 32.274 31.700 -0.056 0.000 0.773 920 V N 4.366 124.217 119.914 -0.104 0.000 2.769 920 V HA 0.297 4.418 4.120 0.001 0.000 0.312 920 V C 0.514 176.548 176.094 -0.101 0.000 1.058 920 V CA -0.859 61.383 62.300 -0.098 0.000 0.952 920 V CB 2.311 34.061 31.823 -0.122 0.000 1.019 920 V HN 0.468 nan 8.190 nan 0.000 0.445 921 V N 1.610 121.498 119.914 -0.043 0.000 3.376 921 V HA 0.353 4.473 4.120 0.001 0.000 0.303 921 V C -0.098 175.988 176.094 -0.015 0.000 1.100 921 V CA -0.308 62.010 62.300 0.029 0.000 1.126 921 V CB 0.118 31.981 31.823 0.067 0.000 1.085 921 V HN 0.541 nan 8.190 nan 0.000 0.480 922 F N 2.671 122.611 119.950 -0.016 0.000 2.471 922 F HA 0.234 4.762 4.527 0.001 0.000 0.365 922 F C 1.184 177.022 175.800 0.063 0.000 1.095 922 F CA -0.267 57.733 58.000 -0.000 0.000 1.174 922 F CB 0.159 39.190 39.000 0.050 0.000 1.105 922 F HN 0.769 nan 8.300 nan 0.000 0.535 923 D N 2.803 123.301 120.400 0.162 0.000 2.368 923 D HA -0.066 4.574 4.640 0.001 0.000 0.240 923 D C 0.408 176.848 176.300 0.234 0.000 1.169 923 D CA -0.306 53.791 54.000 0.162 0.000 0.906 923 D CB 0.996 41.864 40.800 0.113 0.000 1.187 923 D HN 0.436 nan 8.370 nan 0.000 0.435 924 D N 0.889 121.390 120.400 0.169 0.000 2.144 924 D HA -0.123 4.517 4.640 0.001 0.000 0.199 924 D C 1.988 178.394 176.300 0.177 0.000 0.984 924 D CA 1.674 55.770 54.000 0.159 0.000 0.834 924 D CB -0.339 40.528 40.800 0.111 0.000 0.955 924 D HN 0.611 nan 8.370 nan 0.000 0.465 925 A N 0.282 123.209 122.820 0.177 0.000 1.902 925 A HA -0.169 4.152 4.320 0.001 0.000 0.217 925 A C 2.098 179.803 177.584 0.203 0.000 1.181 925 A CA 0.983 53.129 52.037 0.181 0.000 0.623 925 A CB -0.911 18.189 19.000 0.166 0.000 0.818 925 A HN 0.285 nan 8.150 nan 0.000 0.443 926 F N -0.211 119.799 119.950 0.100 0.000 2.163 926 F HA -0.042 4.485 4.527 0.000 0.000 0.297 926 F C 1.691 177.578 175.800 0.145 0.000 1.094 926 F CA 1.151 59.194 58.000 0.071 0.000 1.290 926 F CB -0.087 38.935 39.000 0.036 0.000 1.017 926 F HN 0.127 nan 8.300 nan 0.000 0.483 927 L N 0.564 121.957 121.223 0.282 0.000 2.265 927 L HA -0.176 4.164 4.340 0.001 0.000 0.215 927 L C 1.714 178.724 176.870 0.232 0.000 1.117 927 L CA 1.458 56.465 54.840 0.279 0.000 0.782 927 L CB -1.173 41.072 42.059 0.311 0.000 0.914 927 L HN 0.114 nan 8.230 nan 0.000 0.441 928 D N -1.015 119.465 120.400 0.133 0.000 2.224 928 D HA -0.018 4.623 4.640 0.001 0.000 0.205 928 D C 2.142 178.431 176.300 -0.018 0.000 0.965 928 D CA 1.174 55.249 54.000 0.125 0.000 0.852 928 D CB 0.219 41.112 40.800 0.156 0.000 0.947 928 D HN 0.313 nan 8.370 nan 0.000 0.494 929 A N -0.106 122.538 122.820 -0.294 0.000 2.030 929 A HA -0.065 4.255 4.320 0.001 0.000 0.215 929 A C 2.005 179.333 177.584 -0.426 0.000 1.164 929 A CA 0.123 51.697 52.037 -0.771 0.000 0.697 929 A CB -0.940 17.492 19.000 -0.947 0.000 0.827 929 A HN 0.353 nan 8.150 nan 0.000 0.457 930 W N 1.071 122.042 121.300 -0.548 0.000 2.421 930 W HA -0.125 4.535 4.660 0.001 0.000 0.270 930 W C 1.814 177.955 176.519 -0.629 0.000 1.233 930 W CA 1.055 58.065 57.345 -0.559 0.000 1.226 930 W CB -0.051 29.118 29.460 -0.485 0.000 1.121 930 W HN 0.421 nan 8.180 nan 0.000 0.579 931 G N -0.054 108.498 108.800 -0.413 0.000 2.509 931 G HA2 -0.269 3.692 3.960 0.001 0.000 0.218 931 G HA3 -0.269 3.692 3.960 0.001 0.000 0.218 931 G C 0.868 175.515 174.900 -0.421 0.000 1.124 931 G CA 0.983 45.840 45.100 -0.404 0.000 0.776 931 G HN 0.137 nan 8.290 nan 0.000 0.547 932 D N -0.356 119.764 120.400 -0.466 0.000 2.347 932 D HA 0.071 4.711 4.640 0.001 0.000 0.213 932 D C 1.107 176.853 176.300 -0.923 0.000 0.985 932 D CA -0.089 53.592 54.000 -0.531 0.000 0.879 932 D CB 0.318 40.935 40.800 -0.305 0.000 0.919 932 D HN 0.054 nan 8.370 nan 0.000 0.526 933 V N 1.426 120.734 119.914 -1.009 0.000 2.521 933 V HA 0.001 4.122 4.120 0.001 0.000 0.286 933 V C -0.044 175.396 176.094 -1.091 0.000 1.034 933 V CA 0.205 61.800 62.300 -1.174 0.000 1.045 933 V CB 0.302 31.130 31.823 -1.658 0.000 0.974 933 V HN 0.184 nan 8.190 nan 0.000 0.480 934 H N 4.236 122.911 119.070 -0.657 0.000 2.459 934 H HA 0.477 5.033 4.556 0.001 0.000 0.332 934 H C -1.154 173.849 175.328 -0.541 0.000 1.094 934 H CA -0.481 55.286 56.048 -0.469 0.000 1.224 934 H CB 0.907 30.501 29.762 -0.280 0.000 1.449 934 H HN 0.582 nan 8.280 nan 0.000 0.484 935 Y N 3.872 124.145 120.300 -0.046 0.000 2.326 935 Y HA 0.268 4.818 4.550 0.000 0.000 0.337 935 Y C 0.568 176.460 175.900 -0.013 0.000 1.023 935 Y CA -0.732 57.346 58.100 -0.037 0.000 1.143 935 Y CB 0.585 39.021 38.460 -0.040 0.000 1.183 935 Y HN 0.444 nan 8.280 nan 0.000 0.485 936 I N -0.029 120.633 120.570 0.153 0.000 3.108 936 I HA 0.670 4.840 4.170 0.001 0.000 0.312 936 I C -1.053 175.206 176.117 0.238 0.000 1.095 936 I CA -1.425 59.951 61.300 0.126 0.000 1.000 936 I CB 2.571 40.611 38.000 0.068 0.000 1.229 936 I HN 0.452 nan 8.210 nan 0.000 0.454 937 M N 2.839 122.567 119.600 0.214 0.000 2.472 937 M HA 0.570 5.050 4.480 0.001 0.000 0.331 937 M C -1.111 175.339 176.300 0.250 0.000 1.170 937 M CA -0.623 54.849 55.300 0.285 0.000 1.009 937 M CB 2.047 34.780 32.600 0.220 0.000 1.672 937 M HN 0.746 nan 8.290 nan 0.000 0.453 938 Y N -0.632 119.685 120.300 0.029 0.000 2.788 938 Y HA 0.680 5.231 4.550 0.001 0.000 0.335 938 Y C -1.993 173.848 175.900 -0.098 0.000 1.287 938 Y CA -1.142 56.913 58.100 -0.076 0.000 1.068 938 Y CB 1.347 39.704 38.460 -0.172 0.000 1.340 938 Y HN 0.683 nan 8.280 nan 0.000 0.449 939 Q N -0.072 119.709 119.800 -0.033 0.000 2.553 939 Q HA 0.395 4.736 4.340 0.001 0.000 0.293 939 Q C -2.106 173.864 176.000 -0.051 0.000 1.038 939 Q CA -0.804 54.934 55.803 -0.108 0.000 0.777 939 Q CB 2.769 31.507 28.738 0.000 0.000 1.487 939 Q HN 0.696 nan 8.270 nan 0.000 0.426 940 W N 1.430 122.859 121.300 0.215 0.000 2.365 940 W HA 0.335 4.995 4.660 0.000 0.000 0.316 940 W C 0.964 177.548 176.519 0.108 0.000 1.164 940 W CA -0.510 56.932 57.345 0.163 0.000 1.204 940 W CB 0.487 30.017 29.460 0.117 0.000 1.213 940 W HN 0.567 nan 8.180 nan 0.000 0.539 941 L N 1.565 122.974 121.223 0.310 0.000 2.042 941 L HA -0.238 4.103 4.340 0.001 0.000 0.210 941 L C 1.535 178.508 176.870 0.172 0.000 1.076 941 L CA 1.363 56.317 54.840 0.189 0.000 0.749 941 L CB -0.426 41.721 42.059 0.146 0.000 0.893 941 L HN 0.480 nan 8.230 nan 0.000 0.432 942 D N 0.098 120.614 120.400 0.193 0.000 2.117 942 D HA -0.126 4.514 4.640 0.001 0.000 0.198 942 D C 2.235 178.612 176.300 0.130 0.000 0.982 942 D CA 1.387 55.464 54.000 0.127 0.000 0.828 942 D CB -0.055 40.795 40.800 0.084 0.000 0.967 942 D HN 0.279 nan 8.370 nan 0.000 0.464 943 A N 0.356 123.294 122.820 0.197 0.000 1.877 943 A HA -0.154 4.166 4.320 0.001 0.000 0.216 943 A C 2.437 180.103 177.584 0.136 0.000 1.186 943 A CA 1.336 53.482 52.037 0.181 0.000 0.620 943 A CB -0.847 18.331 19.000 0.297 0.000 0.822 943 A HN 0.150 nan 8.150 nan 0.000 0.443 944 V N 0.053 120.053 119.914 0.143 0.000 2.407 944 V HA -0.313 3.808 4.120 0.001 0.000 0.248 944 V C 2.666 178.804 176.094 0.074 0.000 1.055 944 V CA 2.231 64.589 62.300 0.096 0.000 1.049 944 V CB -0.831 31.046 31.823 0.090 0.000 0.662 944 V HN 0.755 nan 8.190 nan 0.000 0.455 945 Q N -0.383 119.464 119.800 0.078 0.000 2.234 945 Q HA -0.118 4.222 4.340 0.001 0.000 0.206 945 Q C 1.061 177.090 176.000 0.049 0.000 0.980 945 Q CA 1.184 57.023 55.803 0.059 0.000 0.869 945 Q CB 0.051 28.825 28.738 0.059 0.000 0.912 945 Q HN 0.585 nan 8.270 nan 0.000 0.436 946 L N 1.576 122.831 121.223 0.054 0.000 3.100 946 L HA 0.266 4.606 4.340 0.001 0.000 0.259 946 L C 0.036 176.933 176.870 0.044 0.000 1.316 946 L CA -0.620 54.246 54.840 0.044 0.000 0.992 946 L CB 0.358 42.442 42.059 0.042 0.000 1.390 946 L HN -0.046 nan 8.230 nan 0.000 0.550 952 R N 1.075 121.552 120.500 -0.037 0.000 2.577 952 R HA 0.670 5.010 4.340 0.001 0.000 0.269 952 R C -0.550 175.537 176.300 -0.354 0.000 1.084 952 R CA -0.361 55.615 56.100 -0.207 0.000 1.163 952 R CB 0.877 30.998 30.300 -0.297 0.000 1.100 952 R HN 0.612 nan 8.270 nan 0.000 0.547 953 I N 1.835 122.126 120.570 -0.466 0.000 2.354 953 I HA 0.237 4.407 4.170 0.001 0.000 0.292 953 I C -0.453 175.160 176.117 -0.840 0.000 0.989 953 I CA -0.683 60.317 61.300 -0.500 0.000 1.188 953 I CB 1.241 39.090 38.000 -0.252 0.000 1.342 953 I HN 0.464 nan 8.210 nan 0.000 0.457 954 H N 5.113 123.738 119.070 -0.741 0.000 2.573 954 H HA 0.606 5.162 4.556 0.001 0.000 0.351 954 H C -0.864 174.146 175.328 -0.530 0.000 1.163 954 H CA -0.624 54.977 56.048 -0.745 0.000 1.205 954 H CB 1.117 30.503 29.762 -0.627 0.000 1.605 954 H HN 0.235 nan 8.280 nan 0.000 0.525 955 F N 0.051 120.027 119.950 0.042 0.000 2.457 955 F HA 0.747 5.274 4.527 0.000 0.000 0.330 955 F C 1.189 177.148 175.800 0.266 0.000 1.069 955 F CA -0.149 57.935 58.000 0.141 0.000 1.009 955 F CB 1.082 40.155 39.000 0.121 0.000 1.276 955 F HN 0.829 nan 8.300 nan 0.000 0.492 956 G N -0.615 108.476 108.800 0.486 0.000 2.334 956 G HA2 0.405 4.365 3.960 0.001 0.000 0.249 956 G HA3 0.405 4.365 3.960 0.001 0.000 0.249 956 G C -2.081 172.934 174.900 0.193 0.000 1.327 956 G CA -0.103 45.199 45.100 0.337 0.000 0.979 956 G HN 1.310 nan 8.290 nan 0.000 0.471 957 V N -0.021 119.913 119.914 0.034 0.000 2.851 957 V HA 0.665 4.785 4.120 0.001 0.000 0.307 957 V C -0.647 175.353 176.094 -0.157 0.000 1.129 957 V CA -1.151 61.072 62.300 -0.127 0.000 0.932 957 V CB 1.549 33.180 31.823 -0.321 0.000 1.024 957 V HN 1.030 nan 8.190 nan 0.000 0.426 958 I N 5.320 125.773 120.570 -0.196 0.000 2.683 958 I HA 0.212 4.382 4.170 0.001 0.000 0.286 958 I C 1.752 177.763 176.117 -0.177 0.000 1.175 958 I CA 1.096 62.277 61.300 -0.199 0.000 1.429 958 I CB 0.475 38.354 38.000 -0.202 0.000 1.371 958 I HN 0.942 nan 8.210 nan 0.000 0.569 959 A N 5.572 128.325 122.820 -0.112 0.000 1.902 959 A HA -0.233 4.088 4.320 0.001 0.000 0.217 959 A C 2.031 179.504 177.584 -0.184 0.000 1.181 959 A CA 1.564 53.557 52.037 -0.074 0.000 0.623 959 A CB -0.466 18.585 19.000 0.085 0.000 0.818 959 A HN 0.754 nan 8.150 nan 0.000 0.443 960 Q N 0.150 119.822 119.800 -0.213 0.000 2.226 960 Q HA -0.234 4.107 4.340 0.001 0.000 0.204 960 Q C 2.032 177.854 176.000 -0.298 0.000 0.975 960 Q CA 2.277 57.889 55.803 -0.318 0.000 0.866 960 Q CB -0.415 28.173 28.738 -0.249 0.000 0.915 960 Q HN 0.827 nan 8.270 nan 0.000 0.440 961 Q N -0.474 119.169 119.800 -0.260 0.000 2.123 961 Q HA -0.065 4.276 4.340 0.001 0.000 0.199 961 Q C 1.671 177.451 176.000 -0.366 0.000 0.966 961 Q CA 1.492 57.138 55.803 -0.261 0.000 0.845 961 Q CB -0.308 28.302 28.738 -0.213 0.000 0.907 961 Q HN 0.450 nan 8.270 nan 0.000 0.439 962 I N 0.791 121.100 120.570 -0.435 0.000 2.179 962 I HA -0.246 3.924 4.170 0.001 0.000 0.242 962 I C 2.674 178.365 176.117 -0.710 0.000 1.088 962 I CA 1.771 62.685 61.300 -0.644 0.000 1.357 962 I CB -1.001 36.675 38.000 -0.540 0.000 1.051 962 I HN 0.436 nan 8.210 nan 0.000 0.409 963 R N 1.123 121.343 120.500 -0.467 0.000 2.083 963 R HA -0.201 4.139 4.340 0.001 0.000 0.237 963 R C 1.892 178.045 176.300 -0.245 0.000 1.137 963 R CA 1.973 57.863 56.100 -0.350 0.000 0.951 963 R CB -0.142 29.846 30.300 -0.520 0.000 0.851 963 R HN 0.311 nan 8.270 nan 0.000 0.434 964 D N -0.010 120.237 120.400 -0.255 0.000 2.144 964 D HA -0.131 4.510 4.640 0.001 0.000 0.199 964 D C 1.972 178.208 176.300 -0.107 0.000 0.984 964 D CA 1.135 55.040 54.000 -0.159 0.000 0.834 964 D CB -0.135 40.572 40.800 -0.155 0.000 0.955 964 D HN 0.103 nan 8.370 nan 0.000 0.465 965 V N 1.122 120.916 119.914 -0.201 0.000 2.237 965 V HA -0.253 3.867 4.120 0.001 0.000 0.245 965 V C 2.295 178.447 176.094 0.097 0.000 1.046 965 V CA 1.360 63.580 62.300 -0.134 0.000 1.007 965 V CB -0.600 30.992 31.823 -0.386 0.000 0.638 965 V HN 0.051 nan 8.190 nan 0.000 0.445 966 F N -0.178 119.759 119.950 -0.022 0.000 2.154 966 F HA -0.162 4.365 4.527 0.001 0.000 0.301 966 F C 2.247 178.107 175.800 0.101 0.000 1.087 966 F CA 1.030 59.061 58.000 0.050 0.000 1.274 966 F CB -1.064 37.990 39.000 0.089 0.000 1.009 966 F HN 0.123 nan 8.300 nan 0.000 0.485 967 I N -0.491 120.217 120.570 0.229 0.000 2.439 967 I HA -0.171 3.999 4.170 0.001 0.000 0.251 967 I C 2.173 178.355 176.117 0.107 0.000 1.139 967 I CA 1.019 62.401 61.300 0.136 0.000 1.438 967 I CB -0.585 37.445 38.000 0.051 0.000 1.085 967 I HN 0.024 nan 8.210 nan 0.000 0.427 968 A N -0.896 121.991 122.820 0.112 0.000 2.291 968 A HA -0.045 4.275 4.320 0.001 0.000 0.220 968 A C 1.039 178.601 177.584 -0.036 0.000 1.262 968 A CA 0.799 52.859 52.037 0.038 0.000 0.867 968 A CB -0.857 18.156 19.000 0.021 0.000 0.888 968 A HN 0.495 nan 8.150 nan 0.000 0.487 969 H N -2.930 116.181 119.070 0.068 0.000 3.540 969 H HA 0.326 4.882 4.556 0.001 0.000 0.259 969 H C 1.454 176.834 175.328 0.086 0.000 1.197 969 H CA 0.295 56.390 56.048 0.078 0.000 1.136 969 H CB 0.884 30.707 29.762 0.101 0.000 1.605 969 H HN 0.489 nan 8.280 nan 0.000 0.657 970 G N 0.695 109.593 108.800 0.163 0.000 2.212 970 G HA2 -0.334 3.626 3.960 0.001 0.000 0.266 970 G HA3 -0.334 3.626 3.960 0.001 0.000 0.266 970 G C 0.933 175.919 174.900 0.143 0.000 0.978 970 G CA 0.692 45.865 45.100 0.123 0.000 0.632 970 G HN 0.229 nan 8.290 nan 0.000 0.537 971 L N -0.574 120.766 121.223 0.196 0.000 2.465 971 L HA 0.575 4.915 4.340 0.001 0.000 0.224 971 L C 1.429 178.409 176.870 0.185 0.000 1.145 971 L CA 1.587 56.540 54.840 0.188 0.000 0.834 971 L CB -0.289 41.869 42.059 0.164 0.000 0.944 971 L HN 0.649 nan 8.230 nan 0.000 0.451 976 S N -0.129 115.614 115.700 0.073 0.000 2.585 976 S HA 0.131 4.602 4.470 0.001 0.000 0.273 976 S C 1.558 176.210 174.600 0.087 0.000 1.339 976 S CA 0.262 58.497 58.200 0.058 0.000 1.028 976 S CB 1.333 64.568 63.200 0.057 0.000 0.906 976 S HN 0.256 nan 8.310 nan 0.000 0.528 977 T N -2.159 112.371 114.554 -0.039 0.000 3.113 977 T HA 0.091 4.441 4.350 0.001 0.000 0.256 977 T C 0.316 174.924 174.700 -0.154 0.000 1.131 977 T CA 0.085 62.025 62.100 -0.266 0.000 1.074 977 T CB -0.592 67.886 68.868 -0.650 0.000 0.944 977 T HN 0.579 nan 8.240 nan 0.000 0.516 978 N N 0.705 119.415 118.700 0.016 0.000 2.476 978 N HA 0.314 5.055 4.740 0.001 0.000 0.257 978 N C -1.143 174.450 175.510 0.138 0.000 0.970 978 N CA -0.758 52.336 53.050 0.074 0.000 0.938 978 N CB 1.098 39.609 38.487 0.039 0.000 1.144 978 N HN 0.300 nan 8.380 nan 0.000 0.500 979 C N 3.911 123.338 119.300 0.212 0.000 2.539 979 C HA 0.350 4.810 4.460 0.001 0.000 0.392 979 C C 2.082 177.144 174.990 0.121 0.000 1.269 979 C CA -0.533 58.638 59.018 0.255 0.000 2.250 979 C CB 0.132 28.118 27.740 0.409 0.000 2.584 979 C HN 0.876 nan 8.230 nan 0.000 0.589 980 R N 1.714 122.236 120.500 0.038 0.000 2.148 980 R HA -0.010 4.330 4.340 0.001 0.000 0.227 980 R C -0.441 175.640 176.300 -0.366 0.000 1.103 980 R CA 1.255 57.219 56.100 -0.226 0.000 0.983 980 R CB -0.027 30.022 30.300 -0.417 0.000 0.874 980 R HN 0.791 nan 8.270 nan 0.000 0.451 981 Y N -1.772 118.533 120.300 0.008 0.000 2.419 981 Y HA 0.367 4.917 4.550 0.001 0.000 0.328 981 Y C 0.913 176.875 175.900 0.103 0.000 1.162 981 Y CA -0.487 57.618 58.100 0.008 0.000 1.174 981 Y CB 1.630 40.089 38.460 -0.002 0.000 1.228 981 Y HN -0.103 nan 8.280 nan 0.000 0.473 982 A N 0.966 123.923 122.820 0.229 0.000 2.132 982 A HA 0.006 4.327 4.320 0.001 0.000 0.213 982 A C 1.793 179.517 177.584 0.235 0.000 1.154 982 A CA 0.734 52.882 52.037 0.184 0.000 0.753 982 A CB -0.472 18.594 19.000 0.110 0.000 0.826 982 A HN 0.676 nan 8.150 nan 0.000 0.469 983 V N -0.748 119.343 119.914 0.295 0.000 3.241 983 V HA 0.091 4.211 4.120 0.001 0.000 0.269 983 V C 0.287 176.573 176.094 0.320 0.000 1.151 983 V CA 1.368 63.849 62.300 0.302 0.000 1.158 983 V CB -0.420 31.611 31.823 0.346 0.000 0.764 983 V HN 0.447 nan 8.190 nan 0.000 0.508 984 L N 0.674 122.116 121.223 0.365 0.000 2.446 984 L HA 0.567 4.908 4.340 0.001 0.000 0.268 984 L C -0.850 176.249 176.870 0.382 0.000 0.975 984 L CA -0.336 54.734 54.840 0.384 0.000 0.848 984 L CB 1.135 43.471 42.059 0.462 0.000 1.225 984 L HN 0.088 nan 8.230 nan 0.000 0.410 985 C N 4.085 123.574 119.300 0.314 0.000 2.345 985 C HA 0.515 4.975 4.460 0.001 0.000 0.323 985 C C -0.303 174.741 174.990 0.091 0.000 1.276 985 C CA -1.171 57.967 59.018 0.199 0.000 1.543 985 C CB 0.213 28.024 27.740 0.118 0.000 2.211 985 C HN 0.759 nan 8.230 nan 0.000 0.493 986 Y N 2.015 122.173 120.300 -0.237 0.000 2.352 986 Y HA 0.600 5.150 4.550 0.001 0.000 0.326 986 Y C -0.087 175.607 175.900 -0.343 0.000 1.166 986 Y CA 0.523 58.221 58.100 -0.669 0.000 1.182 986 Y CB 0.679 38.459 38.460 -1.134 0.000 1.216 986 Y HN 0.684 nan 8.280 nan 0.000 0.474 987 D N 3.558 123.238 120.400 -1.199 0.000 2.927 987 D HA 0.194 4.834 4.640 0.001 0.000 0.219 987 D C -1.841 173.900 176.300 -0.932 0.000 1.248 987 D CA -0.687 52.866 54.000 -0.745 0.000 0.861 987 D CB 2.123 42.748 40.800 -0.292 0.000 1.677 987 D HN 0.396 nan 8.370 nan 0.000 0.511 988 K N 2.042 122.138 120.400 -0.506 0.000 2.244 988 K HA 0.486 4.806 4.320 0.001 0.000 0.260 988 K C -1.547 174.958 176.600 -0.158 0.000 0.951 988 K CA -0.552 55.513 56.287 -0.370 0.000 0.826 988 K CB 0.610 33.025 32.500 -0.142 0.000 1.108 988 K HN 0.422 nan 8.250 nan 0.000 0.433 989 Y N 1.442 121.683 120.300 -0.099 0.000 2.499 989 Y HA 0.724 5.274 4.550 0.001 0.000 0.347 989 Y C -2.696 173.213 175.900 0.014 0.000 0.987 989 Y CA -3.032 55.047 58.100 -0.035 0.000 1.044 989 Y CB 1.353 39.798 38.460 -0.025 0.000 1.245 989 Y HN 0.454 nan 8.280 nan 0.000 0.461 990 P HA 0.297 nan 4.420 nan 0.000 0.279 990 P C -1.061 176.330 177.300 0.152 0.000 1.282 990 P CA -0.855 62.312 63.100 0.112 0.000 0.788 990 P CB 0.658 32.390 31.700 0.053 0.000 1.139 991 R N 0.122 120.635 120.500 0.022 0.000 2.490 991 R HA 0.550 4.890 4.340 0.001 0.000 0.278 991 R C -0.133 176.020 176.300 -0.246 0.000 1.069 991 R CA -0.555 55.480 56.100 -0.108 0.000 1.080 991 R CB 0.210 30.469 30.300 -0.068 0.000 1.030 991 R HN 0.447 nan 8.270 nan 0.000 0.491 992 M N 3.360 122.623 119.600 -0.562 0.000 2.149 992 M HA 0.264 4.744 4.480 0.001 0.000 0.342 992 M C -1.099 175.057 176.300 -0.240 0.000 1.068 992 M CA -0.195 54.864 55.300 -0.400 0.000 0.991 992 M CB 1.764 34.069 32.600 -0.492 0.000 1.596 992 M HN 1.001 nan 8.290 nan 0.000 0.439 993 T N 0.480 114.956 114.554 -0.131 0.000 2.930 993 T HA 0.766 5.116 4.350 0.001 0.000 0.290 993 T C -1.221 173.458 174.700 -0.035 0.000 1.052 993 T CA -0.711 61.349 62.100 -0.067 0.000 1.017 993 T CB 2.007 70.850 68.868 -0.042 0.000 1.137 993 T HN 0.686 nan 8.240 nan 0.000 0.511 994 D N 0.243 120.651 120.400 0.012 0.000 2.717 994 D HA 0.377 5.017 4.640 0.001 0.000 0.223 994 D C -0.817 175.550 176.300 0.112 0.000 1.240 994 D CA -0.297 53.740 54.000 0.063 0.000 0.801 994 D CB 2.221 43.063 40.800 0.070 0.000 1.556 994 D HN 0.859 nan 8.370 nan 0.000 0.462 995 T N -0.143 114.515 114.554 0.174 0.000 2.737 995 T HA 0.607 4.957 4.350 0.001 0.000 0.296 995 T C -0.026 174.846 174.700 0.287 0.000 0.922 995 T CA -0.439 61.781 62.100 0.200 0.000 1.079 995 T CB 0.471 69.434 68.868 0.158 0.000 0.892 995 T HN 0.128 nan 8.240 nan 0.000 0.514 996 V N 4.496 124.575 119.914 0.276 0.000 2.735 996 V HA 0.462 4.582 4.120 0.001 0.000 0.310 996 V C -0.152 175.998 176.094 0.093 0.000 1.061 996 V CA -1.367 61.081 62.300 0.246 0.000 0.913 996 V CB 1.728 33.627 31.823 0.126 0.000 1.005 996 V HN 0.939 nan 8.190 nan 0.000 0.428 997 F N 2.864 122.672 119.950 -0.235 0.000 2.578 997 F HA 0.239 4.766 4.527 0.000 0.000 0.376 997 F C 1.258 176.849 175.800 -0.349 0.000 1.085 997 F CA 1.249 58.797 58.000 -0.754 0.000 1.260 997 F CB 1.391 40.058 39.000 -0.554 0.000 1.095 997 F HN 0.569 nan 8.300 nan 0.000 0.573 998 S N 3.640 118.637 115.700 -1.172 0.000 2.655 998 S HA 0.222 4.692 4.470 0.001 0.000 0.231 998 S C -0.550 173.500 174.600 -0.917 0.000 1.044 998 S CA 0.817 58.570 58.200 -0.745 0.000 0.910 998 S CB -0.299 62.689 63.200 -0.354 0.000 0.833 998 S HN 0.943 nan 8.310 nan 0.000 0.581 999 H N -0.845 117.475 119.070 -1.250 0.000 2.969 999 H HA 0.526 5.083 4.556 0.001 0.000 0.304 999 H C -1.758 173.386 175.328 -0.308 0.000 1.400 999 H CA -1.099 54.519 56.048 -0.718 0.000 1.182 999 H CB -0.184 29.384 29.762 -0.322 0.000 1.865 999 H HN 0.023 nan 8.280 nan 0.000 0.512 1000 N N 1.240 120.003 118.700 0.104 0.000 2.434 1000 N HA 0.177 4.918 4.740 0.001 0.000 0.272 1000 N C -0.727 174.872 175.510 0.147 0.000 1.040 1000 N CA -0.483 52.645 53.050 0.131 0.000 0.956 1000 N CB 1.721 40.320 38.487 0.187 0.000 1.108 1000 N HN 0.756 nan 8.380 nan 0.000 0.481 1001 E N 1.361 121.608 120.200 0.078 0.000 2.214 1001 E HA 0.492 4.842 4.350 0.001 0.000 0.274 1001 E C -0.538 176.101 176.600 0.064 0.000 0.977 1001 E CA -0.736 55.724 56.400 0.101 0.000 0.827 1001 E CB 1.328 31.069 29.700 0.068 0.000 1.130 1001 E HN 0.372 nan 8.360 nan 0.000 0.394 1002 I N 2.281 122.881 120.570 0.050 0.000 2.395 1002 I HA 0.182 4.352 4.170 0.001 0.000 0.289 1002 I C -0.588 175.523 176.117 -0.009 0.000 1.023 1002 I CA -0.805 60.511 61.300 0.027 0.000 1.350 1002 I CB 1.298 39.310 38.000 0.020 0.000 1.409 1002 I HN 0.355 nan 8.210 nan 0.000 0.507 1003 V N 5.975 125.865 119.914 -0.039 0.000 2.555 1003 V HA 0.323 4.443 4.120 0.001 0.000 0.302 1003 V C -0.153 175.738 176.094 -0.337 0.000 1.038 1003 V CA -0.780 61.426 62.300 -0.158 0.000 0.887 1003 V CB 1.834 33.572 31.823 -0.142 0.000 0.991 1003 V HN 0.668 nan 8.190 nan 0.000 0.434 1004 E N 3.602 123.590 120.200 -0.353 0.000 2.216 1004 E HA 0.451 4.802 4.350 0.001 0.000 0.279 1004 E C -1.128 175.189 176.600 -0.472 0.000 0.997 1004 E CA -0.626 55.587 56.400 -0.313 0.000 0.817 1004 E CB 1.074 30.696 29.700 -0.131 0.000 1.096 1004 E HN 0.645 nan 8.360 nan 0.000 0.393 1005 H N 1.773 120.849 119.070 0.009 0.000 2.646 1005 H HA 0.294 4.850 4.556 0.000 0.000 0.328 1005 H C -0.765 174.567 175.328 0.006 0.000 0.998 1005 H CA -0.586 55.466 56.048 0.008 0.000 1.225 1005 H CB 1.501 31.268 29.762 0.008 0.000 1.457 1005 H HN 0.333 nan 8.280 nan 0.000 0.505 1006 T N 3.673 118.284 114.554 0.095 0.000 2.815 1006 T HA 0.155 4.506 4.350 0.001 0.000 0.289 1006 T C 0.293 175.022 174.700 0.050 0.000 1.000 1006 T CA -1.029 61.104 62.100 0.055 0.000 0.958 1006 T CB 1.234 70.118 68.868 0.027 0.000 0.944 1006 T HN 0.585 nan 8.240 nan 0.000 0.442 1007 D N 1.640 122.065 120.400 0.041 0.000 2.440 1007 D HA 0.163 4.804 4.640 0.001 0.000 0.269 1007 D C 0.945 177.257 176.300 0.021 0.000 1.249 1007 D CA -0.709 53.309 54.000 0.029 0.000 1.055 1007 D CB 0.680 41.493 40.800 0.023 0.000 1.104 1007 D HN 0.452 nan 8.370 nan 0.000 0.561 1008 E N -1.015 119.194 120.200 0.015 0.000 2.358 1008 E HA -0.071 4.279 4.350 0.001 0.000 0.195 1008 E C 1.054 177.660 176.600 0.010 0.000 1.010 1008 E CA 0.454 56.861 56.400 0.012 0.000 0.856 1008 E CB 0.115 29.821 29.700 0.009 0.000 0.795 1008 E HN 0.439 nan 8.360 nan 0.000 0.504 1009 E N -0.354 119.852 120.200 0.011 0.000 2.478 1009 E HA 0.038 4.388 4.350 0.001 0.000 0.194 1009 E C 1.393 177.998 176.600 0.010 0.000 1.045 1009 E CA 0.688 57.093 56.400 0.009 0.000 0.868 1009 E CB 0.642 30.346 29.700 0.008 0.000 0.885 1009 E HN 0.327 nan 8.360 nan 0.000 0.505 1010 G N 1.770 110.577 108.800 0.012 0.000 2.194 1010 G HA2 -0.268 3.692 3.960 0.001 0.000 0.236 1010 G HA3 -0.268 3.692 3.960 0.001 0.000 0.236 1010 G C -0.084 174.825 174.900 0.014 0.000 0.987 1010 G CA -0.047 45.060 45.100 0.012 0.000 0.635 1010 G HN 0.372 nan 8.290 nan 0.000 0.520 1011 N N 0.447 119.157 118.700 0.016 0.000 2.440 1011 N HA 0.380 5.120 4.740 0.001 0.000 0.265 1011 N C -0.149 175.378 175.510 0.029 0.000 1.239 1011 N CA 0.052 53.114 53.050 0.020 0.000 0.909 1011 N CB 1.495 39.993 38.487 0.019 0.000 1.066 1011 N HN 0.133 nan 8.380 nan 0.000 0.474 1012 V N 1.940 121.871 119.914 0.027 0.000 2.347 1012 V HA 0.274 4.394 4.120 0.001 0.000 0.280 1012 V C 0.673 176.795 176.094 0.046 0.000 1.021 1012 V CA -0.575 61.746 62.300 0.034 0.000 0.847 1012 V CB 1.079 32.913 31.823 0.018 0.000 0.990 1012 V HN 0.695 nan 8.190 nan 0.000 0.444 1013 T N 3.043 117.646 114.554 0.081 0.000 2.922 1013 T HA 0.649 5.000 4.350 0.001 0.000 0.281 1013 T C -0.227 174.560 174.700 0.145 0.000 1.005 1013 T CA -0.240 61.921 62.100 0.102 0.000 0.982 1013 T CB 2.104 71.032 68.868 0.100 0.000 1.158 1013 T HN 0.649 nan 8.240 nan 0.000 0.566 1014 T N 1.098 115.747 114.554 0.159 0.000 2.903 1014 T HA 0.695 5.045 4.350 0.001 0.000 0.299 1014 T C -1.360 173.456 174.700 0.192 0.000 1.093 1014 T CA -0.389 61.798 62.100 0.146 0.000 1.002 1014 T CB 1.886 70.793 68.868 0.066 0.000 1.127 1014 T HN 0.810 nan 8.240 nan 0.000 0.488 1015 T N 2.269 116.934 114.554 0.185 0.000 2.932 1015 T HA 0.359 4.709 4.350 0.001 0.000 0.318 1015 T C -1.442 173.329 174.700 0.118 0.000 1.265 1015 T CA -0.730 61.478 62.100 0.181 0.000 1.036 1015 T CB 1.814 70.876 68.868 0.323 0.000 1.209 1015 T HN 0.525 nan 8.240 nan 0.000 0.484 1016 E N 2.204 122.461 120.200 0.095 0.000 2.109 1016 E HA 0.354 4.705 4.350 0.001 0.000 0.278 1016 E C -0.642 176.008 176.600 0.084 0.000 0.954 1016 E CA -0.661 55.788 56.400 0.081 0.000 0.779 1016 E CB 0.982 30.726 29.700 0.073 0.000 1.093 1016 E HN 0.322 nan 8.360 nan 0.000 0.401 1017 E N 4.111 124.358 120.200 0.079 0.000 2.210 1017 E HA 0.296 4.646 4.350 0.001 0.000 0.266 1017 E C -2.402 174.241 176.600 0.072 0.000 0.883 1017 E CA -2.409 54.036 56.400 0.076 0.000 0.761 1017 E CB 1.750 31.494 29.700 0.073 0.000 1.156 1017 E HN 0.301 nan 8.360 nan 0.000 0.412 1018 P HA 0.054 nan 4.420 nan 0.000 0.269 1018 P C -0.259 177.073 177.300 0.053 0.000 1.209 1018 P CA -0.201 62.997 63.100 0.163 0.000 0.776 1018 P CB 0.786 32.658 31.700 0.286 0.000 0.876 1019 V N 3.904 123.709 119.914 -0.181 0.000 2.409 1019 V HA 0.307 4.428 4.120 0.001 0.000 0.291 1019 V C -0.348 175.544 176.094 -0.336 0.000 1.020 1019 V CA -0.435 61.696 62.300 -0.282 0.000 0.848 1019 V CB 0.751 32.190 31.823 -0.640 0.000 0.990 1019 V HN 0.425 nan 8.190 nan 0.000 0.430 1020 Y N 1.960 122.197 120.300 -0.105 0.000 2.457 1020 Y HA 0.711 5.261 4.550 0.001 0.000 0.333 1020 Y C 0.658 176.523 175.900 -0.058 0.000 1.119 1020 Y CA -0.375 57.691 58.100 -0.056 0.000 1.143 1020 Y CB 2.479 40.940 38.460 0.002 0.000 1.230 1020 Y HN 0.529 nan 8.280 nan 0.000 0.469 1021 T N 1.696 116.311 114.554 0.102 0.000 2.933 1021 T HA 0.132 4.482 4.350 0.001 0.000 0.305 1021 T C -1.321 173.424 174.700 0.075 0.000 1.092 1021 T CA -0.970 61.163 62.100 0.054 0.000 1.008 1021 T CB 1.483 70.351 68.868 0.000 0.000 1.102 1021 T HN 0.588 nan 8.240 nan 0.000 0.469 1022 E N 2.578 122.812 120.200 0.057 0.000 2.257 1022 E HA 0.399 4.749 4.350 0.001 0.000 0.278 1022 E C -0.391 176.229 176.600 0.033 0.000 1.049 1022 E CA -0.523 55.907 56.400 0.050 0.000 0.876 1022 E CB 0.539 30.260 29.700 0.035 0.000 1.035 1022 E HN 0.464 nan 8.360 nan 0.000 0.419 1023 V N 2.075 122.010 119.914 0.035 0.000 2.680 1023 V HA 0.445 4.565 4.120 0.001 0.000 0.309 1023 V C -0.313 175.786 176.094 0.008 0.000 1.052 1023 V CA -0.981 61.332 62.300 0.021 0.000 0.908 1023 V CB 1.717 33.555 31.823 0.026 0.000 1.001 1023 V HN 0.396 nan 8.190 nan 0.000 0.431 1024 V N 6.620 126.533 119.914 -0.001 0.000 2.479 1024 V HA 0.157 4.278 4.120 0.001 0.000 0.281 1024 V C 1.279 177.367 176.094 -0.011 0.000 1.031 1024 V CA -0.031 62.258 62.300 -0.019 0.000 1.038 1024 V CB 0.786 32.603 31.823 -0.010 0.000 0.981 1024 V HN 0.844 nan 8.190 nan 0.000 0.478 1025 I N 4.313 124.858 120.570 -0.041 0.000 2.703 1025 I HA 0.115 4.285 4.170 0.001 0.000 0.259 1025 I C 0.735 176.897 176.117 0.075 0.000 1.151 1025 I CA 1.113 62.415 61.300 0.004 0.000 1.470 1025 I CB -0.922 37.077 38.000 -0.002 0.000 1.112 1025 I HN 1.008 nan 8.210 nan 0.000 0.437 1026 H N -1.881 117.191 119.070 0.003 0.000 3.094 1026 H HA 0.482 5.039 4.556 0.001 0.000 0.335 1026 H C -0.708 174.650 175.328 0.049 0.000 1.254 1026 H CA -0.791 55.266 56.048 0.016 0.000 1.240 1026 H CB 0.816 30.570 29.762 -0.013 0.000 1.936 1026 H HN -0.209 nan 8.280 nan 0.000 0.536 1027 E N 1.152 121.476 120.200 0.206 0.000 2.351 1027 E HA 0.099 4.449 4.350 0.001 0.000 0.255 1027 E C 0.023 176.793 176.600 0.284 0.000 1.188 1027 E CA -0.466 56.022 56.400 0.147 0.000 0.940 1027 E CB 0.692 30.454 29.700 0.102 0.000 1.094 1027 E HN 0.827 nan 8.360 nan 0.000 0.474 1028 E N -0.378 119.907 120.200 0.142 0.000 2.418 1028 E HA 0.393 4.743 4.350 0.001 0.000 0.261 1028 E C 0.081 176.651 176.600 -0.049 0.000 1.070 1028 E CA -0.317 56.133 56.400 0.082 0.000 0.931 1028 E CB 0.599 30.293 29.700 -0.009 0.000 0.954 1028 E HN 0.474 nan 8.360 nan 0.000 0.439 1029 G N 0.910 109.384 108.800 -0.544 0.000 2.495 1029 G HA2 0.371 4.331 3.960 0.001 0.000 0.294 1029 G HA3 0.371 4.331 3.960 0.001 0.000 0.294 1029 G C -1.632 172.542 174.900 -1.209 0.000 1.397 1029 G CA -0.508 44.158 45.100 -0.723 0.000 0.790 1029 G HN 0.769 nan 8.290 nan 0.000 0.486 1030 E N -1.124 118.690 120.200 -0.644 0.000 2.433 1030 E HA 0.755 5.105 4.350 0.001 0.000 0.273 1030 E C -1.425 175.027 176.600 -0.246 0.000 0.950 1030 E CA -0.898 55.182 56.400 -0.533 0.000 0.796 1030 E CB 3.003 32.540 29.700 -0.271 0.000 1.330 1030 E HN 0.571 nan 8.360 nan 0.000 0.455 1031 E N 1.320 121.302 120.200 -0.363 0.000 2.378 1031 E HA 0.170 4.521 4.350 0.001 0.000 0.283 1031 E C -2.198 174.255 176.600 -0.245 0.000 0.979 1031 E CA -0.646 55.681 56.400 -0.120 0.000 0.795 1031 E CB 0.943 30.668 29.700 0.041 0.000 1.221 1031 E HN 0.622 nan 8.360 nan 0.000 0.428 1032 W N 2.153 123.492 121.300 0.065 0.000 2.376 1032 W HA 0.686 5.346 4.660 0.000 0.000 0.312 1032 W C 0.576 177.136 176.519 0.069 0.000 1.060 1032 W CA -0.291 57.115 57.345 0.102 0.000 1.221 1032 W CB 2.102 31.634 29.460 0.121 0.000 1.281 1032 W HN 0.640 nan 8.180 nan 0.000 0.456 1033 G N 1.120 110.082 108.800 0.270 0.000 2.735 1033 G HA2 0.782 4.743 3.960 0.001 0.000 0.301 1033 G HA3 0.782 4.743 3.960 0.001 0.000 0.301 1033 G C -1.105 173.919 174.900 0.206 0.000 1.279 1033 G CA -0.855 44.358 45.100 0.190 0.000 1.019 1033 G HN 0.680 nan 8.290 nan 0.000 0.497 1034 V N -2.957 117.050 119.914 0.156 0.000 3.159 1034 V HA 0.791 4.911 4.120 0.001 0.000 0.308 1034 V C -0.939 175.234 176.094 0.132 0.000 1.190 1034 V CA -1.557 60.835 62.300 0.153 0.000 1.037 1034 V CB 2.068 33.957 31.823 0.111 0.000 1.060 1034 V HN 0.733 nan 8.190 nan 0.000 0.437 1035 R N 2.104 122.689 120.500 0.141 0.000 2.272 1035 R HA 0.431 4.771 4.340 0.001 0.000 0.323 1035 R C -2.231 174.113 176.300 0.074 0.000 1.002 1035 R CA -1.609 54.566 56.100 0.125 0.000 0.900 1035 R CB 1.568 31.963 30.300 0.158 0.000 1.151 1035 R HN 0.545 nan 8.270 nan 0.000 0.507 1036 P HA -0.200 nan 4.420 nan 0.000 0.218 1036 P C 0.277 177.435 177.300 -0.237 0.000 1.146 1036 P CA 1.252 64.255 63.100 -0.163 0.000 0.820 1036 P CB 0.356 32.057 31.700 0.001 0.000 0.778 1037 D N -1.255 119.168 120.400 0.040 0.000 2.149 1037 D HA -0.051 4.589 4.640 0.001 0.000 0.201 1037 D C 2.269 178.648 176.300 0.132 0.000 0.972 1037 D CA 1.484 55.536 54.000 0.088 0.000 0.835 1037 D CB -1.078 39.823 40.800 0.168 0.000 0.966 1037 D HN 0.124 nan 8.370 nan 0.000 0.476 1038 G N 0.907 109.856 108.800 0.249 0.000 2.418 1038 G HA2 -0.190 3.770 3.960 0.001 0.000 0.217 1038 G HA3 -0.190 3.770 3.960 0.001 0.000 0.217 1038 G C 1.723 176.768 174.900 0.242 0.000 1.158 1038 G CA 0.176 45.485 45.100 0.348 0.000 0.771 1038 G HN 0.253 nan 8.290 nan 0.000 0.545 1039 I N -0.086 120.567 120.570 0.139 0.000 2.361 1039 I HA -0.119 4.052 4.170 0.001 0.000 0.251 1039 I C 2.149 178.403 176.117 0.228 0.000 1.133 1039 I CA 0.904 62.358 61.300 0.256 0.000 1.413 1039 I CB -0.239 37.800 38.000 0.065 0.000 1.073 1039 I HN 0.070 nan 8.210 nan 0.000 0.424 1040 F N -0.239 119.817 119.950 0.176 0.000 2.416 1040 F HA -0.008 4.520 4.527 0.000 0.000 0.296 1040 F C 2.043 177.806 175.800 -0.062 0.000 1.099 1040 F CA 0.562 58.579 58.000 0.027 0.000 1.427 1040 F CB -0.907 38.023 39.000 -0.118 0.000 1.079 1040 F HN -0.074 nan 8.300 nan 0.000 0.536 1041 F N 0.363 120.435 119.950 0.203 0.000 2.146 1041 F HA -0.053 4.474 4.527 0.001 0.000 0.298 1041 F C 2.492 178.183 175.800 -0.182 0.000 1.096 1041 F CA 0.930 58.975 58.000 0.076 0.000 1.275 1041 F CB -1.251 37.840 39.000 0.152 0.000 1.008 1041 F HN -0.053 nan 8.300 nan 0.000 0.480 1042 A N -0.237 122.537 122.820 -0.078 0.000 1.873 1042 A HA -0.227 4.093 4.320 0.001 0.000 0.215 1042 A C 2.079 179.372 177.584 -0.486 0.000 1.186 1042 A CA 1.861 53.511 52.037 -0.646 0.000 0.616 1042 A CB -0.875 17.347 19.000 -1.296 0.000 0.823 1042 A HN 0.328 nan 8.150 nan 0.000 0.442 1043 E N 0.125 120.378 120.200 0.090 0.000 2.204 1043 E HA -0.018 4.332 4.350 0.001 0.000 0.194 1043 E C 1.843 178.586 176.600 0.239 0.000 0.989 1043 E CA 1.252 57.929 56.400 0.462 0.000 0.824 1043 E CB -0.330 29.761 29.700 0.651 0.000 0.756 1043 E HN 0.493 nan 8.360 nan 0.000 0.477 1044 A N 0.610 123.487 122.820 0.094 0.000 1.898 1044 A HA 0.018 4.339 4.320 0.001 0.000 0.216 1044 A C 2.399 179.963 177.584 -0.034 0.000 1.181 1044 A CA 1.684 53.746 52.037 0.041 0.000 0.620 1044 A CB -0.851 18.180 19.000 0.051 0.000 0.819 1044 A HN 0.392 nan 8.150 nan 0.000 0.442 1045 A N -1.358 121.332 122.820 -0.218 0.000 1.872 1045 A HA -0.066 4.254 4.320 0.001 0.000 0.214 1045 A C 2.154 179.689 177.584 -0.081 0.000 1.187 1045 A CA 1.524 53.389 52.037 -0.285 0.000 0.614 1045 A CB -0.915 17.545 19.000 -0.900 0.000 0.826 1045 A HN 0.770 nan 8.150 nan 0.000 0.442 1046 Y N 0.528 120.749 120.300 -0.132 0.000 2.207 1046 Y HA -0.245 4.305 4.550 0.000 0.000 0.287 1046 Y C 2.405 178.341 175.900 0.060 0.000 1.156 1046 Y CA 2.339 60.462 58.100 0.038 0.000 1.182 1046 Y CB -0.184 38.410 38.460 0.222 0.000 0.979 1046 Y HN 0.407 nan 8.280 nan 0.000 0.521 1047 Q N -0.274 119.591 119.800 0.109 0.000 2.137 1047 Q HA -0.098 4.242 4.340 0.001 0.000 0.198 1047 Q C 2.307 178.271 176.000 -0.061 0.000 0.960 1047 Q CA 0.969 56.773 55.803 0.003 0.000 0.847 1047 Q CB -0.066 28.741 28.738 0.115 0.000 0.915 1047 Q HN 0.520 nan 8.270 nan 0.000 0.448 1048 R N 0.363 120.843 120.500 -0.034 0.000 2.115 1048 R HA -0.074 4.266 4.340 0.001 0.000 0.230 1048 R C 2.267 178.537 176.300 -0.049 0.000 1.111 1048 R CA 0.845 56.926 56.100 -0.031 0.000 0.976 1048 R CB -0.154 30.138 30.300 -0.013 0.000 0.870 1048 R HN 0.125 nan 8.270 nan 0.000 0.445 1049 R N 1.232 121.688 120.500 -0.073 0.000 2.092 1049 R HA -0.088 4.252 4.340 0.001 0.000 0.231 1049 R C 1.923 178.155 176.300 -0.113 0.000 1.119 1049 R CA 1.323 57.379 56.100 -0.074 0.000 0.970 1049 R CB 0.095 30.357 30.300 -0.063 0.000 0.864 1049 R HN 0.062 nan 8.270 nan 0.000 0.440 1050 K N 0.100 120.383 120.400 -0.195 0.000 2.026 1050 K HA -0.134 4.186 4.320 0.001 0.000 0.208 1050 K C 2.026 178.568 176.600 -0.096 0.000 1.048 1050 K CA 1.077 57.252 56.287 -0.186 0.000 0.929 1050 K CB -0.093 32.239 32.500 -0.281 0.000 0.713 1050 K HN 0.072 nan 8.250 nan 0.000 0.439 1051 L N 1.804 122.983 121.223 -0.073 0.000 2.083 1051 L HA -0.172 4.168 4.340 0.001 0.000 0.209 1051 L C 2.111 178.962 176.870 -0.032 0.000 1.083 1051 L CA 1.646 56.461 54.840 -0.041 0.000 0.752 1051 L CB -0.534 41.508 42.059 -0.029 0.000 0.899 1051 L HN 0.211 nan 8.230 nan 0.000 0.433 1052 E N -0.626 119.554 120.200 -0.033 0.000 2.038 1052 E HA -0.245 4.106 4.350 0.001 0.000 0.195 1052 E C 2.282 178.870 176.600 -0.021 0.000 1.000 1052 E CA 1.350 57.737 56.400 -0.021 0.000 0.803 1052 E CB -0.073 29.617 29.700 -0.017 0.000 0.750 1052 E HN 0.421 nan 8.360 nan 0.000 0.448 1053 R N -0.132 120.350 120.500 -0.030 0.000 2.237 1053 R HA -0.086 4.254 4.340 0.001 0.000 0.219 1053 R C 1.886 178.173 176.300 -0.021 0.000 1.080 1053 R CA 0.495 56.580 56.100 -0.024 0.000 0.995 1053 R CB -0.004 30.278 30.300 -0.031 0.000 0.875 1053 R HN 0.131 nan 8.270 nan 0.000 0.462 1054 I N 0.490 121.045 120.570 -0.025 0.000 3.030 1054 I HA -0.081 4.089 4.170 0.001 0.000 0.270 1054 I C 1.612 177.722 176.117 -0.013 0.000 1.211 1054 I CA 1.194 62.483 61.300 -0.019 0.000 1.479 1054 I CB 0.037 38.024 38.000 -0.022 0.000 1.105 1054 I HN 0.060 nan 8.210 nan 0.000 0.447 1055 E N 0.001 120.193 120.200 -0.013 0.000 2.340 1055 E HA 0.091 4.441 4.350 0.001 0.000 0.194 1055 E C 2.195 178.791 176.600 -0.006 0.000 0.996 1055 E CA 0.703 57.098 56.400 -0.009 0.000 0.869 1055 E CB 0.090 29.785 29.700 -0.008 0.000 0.835 1055 E HN 0.416 nan 8.360 nan 0.000 0.493 1056 A N 1.384 124.201 122.820 -0.006 0.000 1.898 1056 A HA -0.088 4.232 4.320 0.001 0.000 0.214 1056 A C 2.046 179.628 177.584 -0.003 0.000 1.183 1056 A CA 0.775 52.810 52.037 -0.003 0.000 0.622 1056 A CB -0.147 18.851 19.000 -0.002 0.000 0.824 1056 A HN 0.011 nan 8.150 nan 0.000 0.444 1057 R N -1.005 119.493 120.500 -0.004 0.000 2.070 1057 R HA -0.085 4.256 4.340 0.001 0.000 0.233 1057 R C 2.015 178.313 176.300 -0.002 0.000 1.137 1057 R CA 1.516 57.614 56.100 -0.003 0.000 0.945 1057 R CB -0.602 29.696 30.300 -0.003 0.000 0.845 1057 R HN 0.426 nan 8.270 nan 0.000 0.430 1058 L N 0.389 121.610 121.223 -0.004 0.000 2.261 1058 L HA -0.164 4.176 4.340 0.001 0.000 0.216 1058 L C 2.163 179.031 176.870 -0.002 0.000 1.114 1058 L CA 1.544 56.382 54.840 -0.003 0.000 0.777 1058 L CB -0.272 41.785 42.059 -0.005 0.000 0.910 1058 L HN 0.091 nan 8.230 nan 0.000 0.440 1059 S N -1.674 114.025 115.700 -0.002 0.000 2.425 1059 S HA 0.077 4.547 4.470 0.001 0.000 0.225 1059 S C 2.007 176.606 174.600 -0.001 0.000 1.024 1059 S CA 0.674 58.873 58.200 -0.001 0.000 0.951 1059 S CB -0.065 63.135 63.200 -0.001 0.000 0.796 1059 S HN 0.559 nan 8.310 nan 0.000 0.498 1060 A N 1.156 123.976 122.820 -0.000 0.000 2.119 1060 A HA 0.208 4.528 4.320 0.001 0.000 0.217 1060 A C 1.937 179.522 177.584 0.000 0.000 1.153 1060 A CA 0.557 52.594 52.037 0.000 0.000 0.692 1060 A CB -0.409 18.591 19.000 0.001 0.000 0.799 1060 A HN 0.527 nan 8.150 nan 0.000 0.458 1061 L N 0.162 121.385 121.223 -0.000 0.000 1.993 1061 L HA -0.168 4.173 4.340 0.001 0.000 0.206 1061 L C 2.843 179.713 176.870 -0.000 0.000 1.074 1061 L CA 1.551 56.391 54.840 -0.000 0.000 0.746 1061 L CB -0.928 41.131 42.059 -0.001 0.000 0.896 1061 L HN 0.531 nan 8.230 nan 0.000 0.435 1062 E N 0.850 121.049 120.200 -0.000 0.000 2.065 1062 E HA -0.292 4.059 4.350 0.001 0.000 0.201 1062 E C 0.901 177.501 176.600 -0.000 0.000 1.016 1062 E CA 0.946 57.346 56.400 -0.000 0.000 0.818 1062 E CB -0.582 29.118 29.700 -0.001 0.000 0.749 1062 E HN 0.565 nan 8.360 nan 0.000 0.453 1063 Q N 0.000 119.800 119.800 0.000 0.000 2.315 1063 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 1063 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1063 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 1063 Q HN 0.000 nan 8.270 nan 0.000 0.481