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_A DATA FIRST_RESID 800 DATA SEQUENCE HVTIRXXXXX XIRSEVLMEG EYGFIGKSIP TDNPAGQRII FCGGEGTSST DATA SEQUENCE TGAQITLYGA NNTDSRRIVY NGDEHLFQSA DVKPYNDNVT ALGGPSNRFT DATA SEQUENCE TAYLGSNPIV TANGERKTEP VVFDDAFLDA WGDVHYIMYQ WLDAVQLKGN DATA SEQUENCE DARIHFGVIA QQIRDVFIAH GLMDENSXXC 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 0.000 175.321 175.328 -0.011 0.000 0.993 800 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 800 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 801 V N -1.145 118.845 119.914 0.127 0.000 2.815 801 V HA 0.869 4.998 4.120 0.016 0.000 0.314 801 V C 0.235 176.359 176.094 0.050 0.000 1.064 801 V CA -0.559 61.780 62.300 0.065 0.000 0.952 801 V CB 1.895 33.743 31.823 0.042 0.000 1.020 801 V HN 0.899 nan 8.190 nan 0.000 0.439 802 T N 3.647 118.221 114.554 0.033 0.000 2.841 802 T HA 0.678 5.038 4.350 0.016 0.000 0.283 802 T C -0.740 173.968 174.700 0.014 0.000 1.000 802 T CA -0.694 61.417 62.100 0.019 0.000 0.977 802 T CB 1.245 70.122 68.868 0.015 0.000 0.979 802 T HN 0.719 nan 8.240 nan 0.000 0.446 803 I N 4.925 125.501 120.570 0.011 0.000 2.336 803 I HA 0.485 4.665 4.170 0.016 0.000 0.292 803 I C 0.803 176.923 176.117 0.007 0.000 0.991 803 I CA -0.775 60.531 61.300 0.010 0.000 1.227 803 I CB 1.285 39.291 38.000 0.011 0.000 1.366 803 I HN 0.656 nan 8.210 nan 0.000 0.466 812 R N 0.860 121.360 120.500 -0.001 0.000 2.579 812 R HA 0.808 5.158 4.340 0.016 0.000 0.260 812 R C -1.241 175.060 176.300 0.000 0.000 1.103 812 R CA -0.029 56.071 56.100 -0.001 0.000 0.942 812 R CB 1.283 31.582 30.300 -0.002 0.000 1.251 812 R HN 0.171 nan 8.270 nan 0.000 0.450 813 S N 1.361 117.061 115.700 0.001 0.000 2.578 813 S HA 0.550 5.030 4.470 0.016 0.000 0.283 813 S C -0.489 174.114 174.600 0.004 0.000 1.195 813 S CA -0.857 57.345 58.200 0.003 0.000 1.050 813 S CB 1.726 64.929 63.200 0.004 0.000 1.012 813 S HN 0.715 nan 8.310 nan 0.000 0.511 814 E N 0.503 120.706 120.200 0.005 0.000 2.292 814 E HA 0.554 4.914 4.350 0.016 0.000 0.272 814 E C -1.772 174.832 176.600 0.008 0.000 0.881 814 E CA -0.846 55.557 56.400 0.005 0.000 0.754 814 E CB 2.359 32.061 29.700 0.004 0.000 1.201 814 E HN 0.476 nan 8.360 nan 0.000 0.425 815 V N 4.303 124.223 119.914 0.009 0.000 2.409 815 V HA 0.325 4.455 4.120 0.016 0.000 0.290 815 V C -0.529 175.571 176.094 0.010 0.000 1.017 815 V CA -0.593 61.714 62.300 0.012 0.000 0.841 815 V CB 1.167 33.000 31.823 0.016 0.000 1.003 815 V HN 0.546 nan 8.190 nan 0.000 0.426 816 L N 5.848 127.077 121.223 0.010 0.000 2.264 816 L HA 0.572 4.922 4.340 0.016 0.000 0.289 816 L C -0.065 176.811 176.870 0.011 0.000 1.044 816 L CA -0.205 54.641 54.840 0.009 0.000 0.807 816 L CB 1.437 43.501 42.059 0.007 0.000 1.192 816 L HN 0.503 nan 8.230 nan 0.000 0.425 817 M N 3.238 122.846 119.600 0.014 0.000 2.209 817 M HA 0.368 4.857 4.480 0.016 0.000 0.355 817 M C -0.140 176.164 176.300 0.007 0.000 1.171 817 M CA -0.331 54.977 55.300 0.013 0.000 1.069 817 M CB 1.778 34.393 32.600 0.025 0.000 1.622 817 M HN 0.577 nan 8.290 nan 0.000 0.459 818 E N 0.928 121.125 120.200 -0.006 0.000 2.961 818 E HA 0.770 5.129 4.350 0.016 0.000 0.254 818 E C 0.379 176.958 176.600 -0.036 0.000 1.192 818 E CA -0.391 56.001 56.400 -0.013 0.000 1.069 818 E CB 0.995 30.687 29.700 -0.014 0.000 1.338 818 E HN 0.862 nan 8.360 nan 0.000 0.596 819 G N 0.672 109.448 108.800 -0.040 0.000 2.681 819 G HA2 -0.334 3.636 3.960 0.016 0.000 0.220 819 G HA3 -0.334 3.636 3.960 0.016 0.000 0.220 819 G C 0.517 175.393 174.900 -0.040 0.000 1.353 819 G CA 0.336 45.394 45.100 -0.070 0.000 0.872 819 G HN 0.672 nan 8.290 nan 0.000 0.557 820 E N -0.997 119.173 120.200 -0.050 0.000 2.046 820 E HA 0.091 4.450 4.350 0.016 0.000 0.190 820 E C 0.968 177.660 176.600 0.154 0.000 0.982 820 E CA 1.574 58.014 56.400 0.066 0.000 0.800 820 E CB -0.017 29.771 29.700 0.147 0.000 0.756 820 E HN 0.851 nan 8.360 nan 0.000 0.449 821 Y N -2.410 117.916 120.300 0.042 0.000 2.581 821 Y HA 0.710 5.270 4.550 0.016 0.000 0.345 821 Y C -0.135 175.811 175.900 0.076 0.000 1.036 821 Y CA -1.084 57.050 58.100 0.057 0.000 1.042 821 Y CB 1.096 39.597 38.460 0.067 0.000 1.289 821 Y HN -0.108 nan 8.280 nan 0.000 0.471 822 G N 1.009 109.930 108.800 0.201 0.000 2.410 822 G HA2 0.550 4.520 3.960 0.016 0.000 0.330 822 G HA3 0.550 4.520 3.960 0.016 0.000 0.330 822 G C -2.347 172.747 174.900 0.323 0.000 1.142 822 G CA -0.742 44.447 45.100 0.149 0.000 0.902 822 G HN 0.730 nan 8.290 nan 0.000 0.491 823 F N 1.604 121.616 119.950 0.104 0.000 2.562 823 F HA 0.613 5.150 4.527 0.017 0.000 0.319 823 F C -0.828 175.027 175.800 0.092 0.000 1.154 823 F CA -1.109 56.972 58.000 0.135 0.000 0.931 823 F CB 1.524 40.626 39.000 0.170 0.000 1.198 823 F HN 0.251 nan 8.300 nan 0.000 0.444 824 I N 6.321 126.604 120.570 -0.478 0.000 2.382 824 I HA 0.586 4.766 4.170 0.016 0.000 0.285 824 I C 0.167 175.947 176.117 -0.561 0.000 1.007 824 I CA -0.499 60.612 61.300 -0.314 0.000 1.142 824 I CB 1.191 39.152 38.000 -0.065 0.000 1.289 824 I HN 0.754 nan 8.210 nan 0.000 0.453 825 G N 4.567 113.141 108.800 -0.377 0.000 2.818 825 G HA2 0.627 4.596 3.960 0.016 0.000 0.286 825 G HA3 0.627 4.596 3.960 0.016 0.000 0.286 825 G C -1.541 173.356 174.900 -0.005 0.000 1.364 825 G CA -0.536 44.435 45.100 -0.215 0.000 0.938 825 G HN 0.359 nan 8.290 nan 0.000 0.490 826 K N 0.509 120.926 120.400 0.029 0.000 2.450 826 K HA 0.530 4.860 4.320 0.016 0.000 0.257 826 K C 0.599 177.223 176.600 0.039 0.000 0.953 826 K CA -0.435 55.853 56.287 0.002 0.000 0.844 826 K CB 1.087 33.554 32.500 -0.055 0.000 1.103 826 K HN 0.727 nan 8.250 nan 0.000 0.429 827 S N 3.831 119.552 115.700 0.035 0.000 2.587 827 S HA 0.214 4.694 4.470 0.016 0.000 0.260 827 S C 0.564 175.172 174.600 0.015 0.000 1.353 827 S CA -0.527 57.694 58.200 0.035 0.000 0.995 827 S CB 0.118 63.333 63.200 0.026 0.000 0.912 827 S HN 0.559 nan 8.310 nan 0.000 0.568 828 I N 2.512 123.091 120.570 0.015 0.000 2.363 828 I HA 0.223 4.402 4.170 0.016 0.000 0.292 828 I C -1.994 174.122 176.117 -0.003 0.000 1.075 828 I CA -1.966 59.338 61.300 0.006 0.000 1.333 828 I CB 0.043 38.048 38.000 0.009 0.000 1.415 828 I HN 0.490 nan 8.210 nan 0.000 0.502 829 P HA -0.012 nan 4.420 nan 0.000 0.266 829 P C 0.681 177.976 177.300 -0.009 0.000 1.186 829 P CA 0.212 63.303 63.100 -0.016 0.000 0.767 829 P CB 0.535 32.219 31.700 -0.027 0.000 0.820 830 T N -0.549 114.001 114.554 -0.007 0.000 2.851 830 T HA -0.052 4.307 4.350 0.016 0.000 0.262 830 T C 0.845 175.542 174.700 -0.004 0.000 1.043 830 T CA 1.242 63.340 62.100 -0.004 0.000 1.140 830 T CB -0.193 68.674 68.868 -0.003 0.000 0.872 830 T HN 0.437 nan 8.240 nan 0.000 0.446 831 D N 0.249 120.646 120.400 -0.006 0.000 2.454 831 D HA 0.117 4.766 4.640 0.016 0.000 0.219 831 D C 0.493 176.789 176.300 -0.006 0.000 1.081 831 D CA 0.346 54.343 54.000 -0.004 0.000 0.867 831 D CB 0.239 41.038 40.800 -0.002 0.000 1.054 831 D HN 0.153 nan 8.370 nan 0.000 0.500 832 N N 0.762 119.454 118.700 -0.012 0.000 2.687 832 N HA 0.119 4.869 4.740 0.016 0.000 0.275 832 N C -2.239 173.258 175.510 -0.022 0.000 1.789 832 N CA -1.384 51.656 53.050 -0.016 0.000 0.806 832 N CB 1.191 39.666 38.487 -0.020 0.000 1.256 832 N HN -0.193 nan 8.380 nan 0.000 0.500 833 P HA -0.011 nan 4.420 nan 0.000 0.231 833 P C 0.831 178.124 177.300 -0.011 0.000 1.158 833 P CA 0.472 63.564 63.100 -0.014 0.000 0.763 833 P CB 0.240 31.937 31.700 -0.005 0.000 0.805 834 A N 0.076 122.891 122.820 -0.009 0.000 2.167 834 A HA 0.187 4.516 4.320 0.016 0.000 0.214 834 A C 2.191 179.771 177.584 -0.007 0.000 1.151 834 A CA 1.249 53.286 52.037 0.000 0.000 0.735 834 A CB -1.148 17.854 19.000 0.004 0.000 0.802 834 A HN 0.316 nan 8.150 nan 0.000 0.467 835 G N -1.402 107.374 108.800 -0.039 0.000 3.159 835 G HA2 0.181 4.151 3.960 0.016 0.000 0.232 835 G HA3 0.181 4.151 3.960 0.016 0.000 0.232 835 G C 0.519 175.339 174.900 -0.134 0.000 1.116 835 G CA -0.049 44.998 45.100 -0.087 0.000 0.767 835 G HN 0.527 nan 8.290 nan 0.000 0.547 836 Q N 1.499 121.246 119.800 -0.088 0.000 2.339 836 Q HA 0.113 4.463 4.340 0.016 0.000 0.308 836 Q C 0.325 176.228 176.000 -0.161 0.000 1.097 836 Q CA 0.513 56.257 55.803 -0.098 0.000 1.007 836 Q CB 0.120 28.832 28.738 -0.043 0.000 1.051 836 Q HN 0.620 nan 8.270 nan 0.000 0.381 837 R N 2.964 123.329 120.500 -0.224 0.000 2.828 837 R HA 0.456 4.805 4.340 0.016 0.000 0.280 837 R C -1.669 174.439 176.300 -0.320 0.000 1.020 837 R CA -0.867 55.040 56.100 -0.321 0.000 0.855 837 R CB 0.684 30.630 30.300 -0.590 0.000 1.278 837 R HN 0.469 nan 8.270 nan 0.000 0.495 838 I N 1.912 122.267 120.570 -0.359 0.000 2.465 838 I HA 0.432 4.612 4.170 0.016 0.000 0.291 838 I C -0.369 175.397 176.117 -0.586 0.000 1.014 838 I CA -1.207 59.801 61.300 -0.487 0.000 1.093 838 I CB 2.162 39.809 38.000 -0.588 0.000 1.267 838 I HN 0.440 nan 8.210 nan 0.000 0.431 839 I N 5.769 126.003 120.570 -0.561 0.000 2.330 839 I HA 0.303 4.482 4.170 0.016 0.000 0.289 839 I C -0.853 174.979 176.117 -0.474 0.000 1.001 839 I CA -0.328 60.728 61.300 -0.407 0.000 1.193 839 I CB 0.720 38.580 38.000 -0.234 0.000 1.345 839 I HN 0.280 nan 8.210 nan 0.000 0.461 840 F N 5.646 125.552 119.950 -0.073 0.000 2.410 840 F HA 0.450 4.988 4.527 0.017 0.000 0.349 840 F C 0.289 176.064 175.800 -0.042 0.000 1.117 840 F CA -0.567 57.400 58.000 -0.056 0.000 1.104 840 F CB 1.284 40.255 39.000 -0.048 0.000 1.122 840 F HN 0.378 nan 8.300 nan 0.000 0.483 841 C N 2.454 121.821 119.300 0.111 0.000 2.482 841 C HA 0.640 5.110 4.460 0.016 0.000 0.317 841 C C 1.358 176.369 174.990 0.035 0.000 1.197 841 C CA -0.399 58.646 59.018 0.044 0.000 1.432 841 C CB 0.681 28.413 27.740 -0.015 0.000 2.062 841 C HN 1.029 nan 8.230 nan 0.000 0.471 842 G N 3.002 111.815 108.800 0.022 0.000 2.848 842 G HA2 0.403 4.373 3.960 0.016 0.000 0.208 842 G HA3 0.403 4.373 3.960 0.016 0.000 0.208 842 G C 0.632 175.527 174.900 -0.007 0.000 1.152 842 G CA 0.832 45.936 45.100 0.007 0.000 0.789 842 G HN 1.133 nan 8.290 nan 0.000 0.531 843 G N -0.386 108.404 108.800 -0.017 0.000 3.013 843 G HA2 0.488 4.457 3.960 0.016 0.000 0.278 843 G HA3 0.488 4.457 3.960 0.016 0.000 0.278 843 G C 0.289 175.164 174.900 -0.040 0.000 1.353 843 G CA -0.365 44.717 45.100 -0.030 0.000 1.043 843 G HN 0.103 nan 8.290 nan 0.000 0.523 844 E N -1.023 119.148 120.200 -0.047 0.000 2.489 844 E HA 0.288 4.647 4.350 0.016 0.000 0.193 844 E C 1.022 177.577 176.600 -0.075 0.000 1.057 844 E CA 0.172 56.540 56.400 -0.053 0.000 0.866 844 E CB 0.425 30.100 29.700 -0.041 0.000 0.916 844 E HN 0.545 nan 8.360 nan 0.000 0.500 845 G N -0.660 108.081 108.800 -0.098 0.000 2.448 845 G HA2 0.305 4.274 3.960 0.016 0.000 0.324 845 G HA3 0.305 4.274 3.960 0.016 0.000 0.324 845 G C 0.254 175.042 174.900 -0.188 0.000 1.203 845 G CA -0.450 44.563 45.100 -0.144 0.000 0.954 845 G HN -0.021 nan 8.290 nan 0.000 0.480 846 T N -0.023 114.400 114.554 -0.219 0.000 2.977 846 T HA -0.044 4.316 4.350 0.016 0.000 0.271 846 T C 1.550 176.027 174.700 -0.372 0.000 1.105 846 T CA 1.472 63.456 62.100 -0.194 0.000 1.116 846 T CB -0.295 68.546 68.868 -0.046 0.000 0.878 846 T HN 0.556 nan 8.240 nan 0.000 0.509 847 S N 0.503 115.794 115.700 -0.681 0.000 2.545 847 S HA 0.257 4.736 4.470 0.016 0.000 0.275 847 S C 1.487 175.906 174.600 -0.302 0.000 1.299 847 S CA -0.026 57.712 58.200 -0.769 0.000 1.048 847 S CB 1.058 63.657 63.200 -1.000 0.000 0.938 847 S HN 0.471 nan 8.310 nan 0.000 0.496 848 S N 2.674 118.277 115.700 -0.163 0.000 2.603 848 S HA -0.073 4.406 4.470 0.016 0.000 0.229 848 S C 1.559 176.128 174.600 -0.051 0.000 0.972 848 S CA 0.842 59.004 58.200 -0.063 0.000 0.935 848 S CB -0.989 62.214 63.200 0.005 0.000 0.769 848 S HN 0.928 nan 8.310 nan 0.000 0.536 849 T N -2.551 111.961 114.554 -0.070 0.000 3.113 849 T HA 0.031 4.391 4.350 0.016 0.000 0.263 849 T C 1.484 176.152 174.700 -0.053 0.000 1.143 849 T CA 1.277 63.351 62.100 -0.044 0.000 1.090 849 T CB -0.586 68.264 68.868 -0.029 0.000 0.922 849 T HN 0.347 nan 8.240 nan 0.000 0.521 850 T N 0.584 115.091 114.554 -0.078 0.000 3.031 850 T HA 0.514 4.874 4.350 0.016 0.000 0.254 850 T C 0.753 175.424 174.700 -0.049 0.000 1.060 850 T CA 0.758 62.816 62.100 -0.071 0.000 1.135 850 T CB -0.076 68.731 68.868 -0.102 0.000 0.896 850 T HN 0.751 nan 8.240 nan 0.000 0.472 851 G N -0.085 108.689 108.800 -0.042 0.000 2.466 851 G HA2 0.546 4.515 3.960 0.016 0.000 0.291 851 G HA3 0.546 4.515 3.960 0.016 0.000 0.291 851 G C -1.303 173.590 174.900 -0.012 0.000 1.460 851 G CA -0.350 44.734 45.100 -0.026 0.000 0.791 851 G HN 0.271 nan 8.290 nan 0.000 0.505 852 A N -0.176 122.641 122.820 -0.005 0.000 2.531 852 A HA 0.579 4.908 4.320 0.016 0.000 0.236 852 A C 0.376 177.987 177.584 0.045 0.000 1.062 852 A CA 0.580 52.625 52.037 0.013 0.000 0.760 852 A CB 0.211 19.212 19.000 0.001 0.000 0.995 852 A HN 0.657 nan 8.150 nan 0.000 0.501 853 Q N 0.281 120.127 119.800 0.077 0.000 2.423 853 Q HA 0.705 5.055 4.340 0.016 0.000 0.278 853 Q C -1.409 174.671 176.000 0.134 0.000 1.097 853 Q CA -0.485 55.375 55.803 0.094 0.000 0.809 853 Q CB 2.547 31.323 28.738 0.063 0.000 1.391 853 Q HN 0.718 nan 8.270 nan 0.000 0.428 854 I N 1.244 121.901 120.570 0.144 0.000 2.512 854 I HA 0.331 4.511 4.170 0.016 0.000 0.287 854 I C -0.936 175.259 176.117 0.130 0.000 1.069 854 I CA -0.456 60.906 61.300 0.105 0.000 1.056 854 I CB 2.399 40.462 38.000 0.106 0.000 1.229 854 I HN 0.469 nan 8.210 nan 0.000 0.429 855 T N 6.836 121.408 114.554 0.030 0.000 2.786 855 T HA 0.486 4.846 4.350 0.016 0.000 0.283 855 T C -0.478 174.237 174.700 0.024 0.000 0.992 855 T CA -0.487 61.597 62.100 -0.026 0.000 0.954 855 T CB 1.108 69.925 68.868 -0.083 0.000 0.934 855 T HN 0.066 nan 8.240 nan 0.000 0.440 856 L N 4.099 125.313 121.223 -0.014 0.000 2.265 856 L HA 0.429 4.778 4.340 0.016 0.000 0.288 856 L C -0.397 176.460 176.870 -0.021 0.000 1.058 856 L CA -0.702 54.175 54.840 0.062 0.000 0.809 856 L CB -0.188 41.931 42.059 0.099 0.000 1.179 856 L HN 0.630 nan 8.230 nan 0.000 0.429 857 Y N 1.310 121.581 120.300 -0.049 0.000 2.308 857 Y HA 0.551 5.110 4.550 0.015 0.000 0.329 857 Y C 1.225 177.108 175.900 -0.028 0.000 1.111 857 Y CA -0.532 57.539 58.100 -0.047 0.000 1.179 857 Y CB 1.338 39.772 38.460 -0.043 0.000 1.201 857 Y HN 0.719 nan 8.280 nan 0.000 0.483 858 G N 0.561 109.408 108.800 0.078 0.000 2.634 858 G HA2 0.314 4.284 3.960 0.016 0.000 0.255 858 G HA3 0.314 4.284 3.960 0.016 0.000 0.255 858 G C 0.746 175.689 174.900 0.071 0.000 1.205 858 G CA -0.071 45.062 45.100 0.055 0.000 0.884 858 G HN 0.853 nan 8.290 nan 0.000 0.549 859 A N 0.017 122.867 122.820 0.051 0.000 1.968 859 A HA -0.050 4.280 4.320 0.016 0.000 0.217 859 A C 2.052 179.656 177.584 0.033 0.000 1.169 859 A CA 1.502 53.563 52.037 0.040 0.000 0.638 859 A CB -0.400 18.619 19.000 0.032 0.000 0.812 859 A HN 0.737 nan 8.150 nan 0.000 0.446 860 N N 0.133 118.851 118.700 0.030 0.000 2.396 860 N HA -0.069 4.681 4.740 0.016 0.000 0.180 860 N C 0.660 176.186 175.510 0.027 0.000 1.028 860 N CA -0.095 52.968 53.050 0.022 0.000 0.893 860 N CB -0.065 38.430 38.487 0.013 0.000 0.967 860 N HN 0.422 nan 8.380 nan 0.000 0.440 861 N N 1.082 119.808 118.700 0.044 0.000 2.454 861 N HA -0.042 4.707 4.740 0.016 0.000 0.254 861 N C 0.693 176.241 175.510 0.064 0.000 1.228 861 N CA 0.473 53.563 53.050 0.068 0.000 0.900 861 N CB 0.868 39.441 38.487 0.144 0.000 1.089 861 N HN 0.012 nan 8.380 nan 0.000 0.449 862 T N 1.327 115.915 114.554 0.057 0.000 2.649 862 T HA -0.179 4.181 4.350 0.016 0.000 0.268 862 T C 0.003 174.717 174.700 0.024 0.000 1.036 862 T CA 1.337 63.458 62.100 0.036 0.000 1.157 862 T CB -0.137 68.752 68.868 0.035 0.000 0.861 862 T HN 0.564 nan 8.240 nan 0.000 0.445 863 D N 2.280 122.703 120.400 0.038 0.000 2.639 863 D HA 0.220 4.869 4.640 0.016 0.000 0.233 863 D C -0.179 176.098 176.300 -0.038 0.000 1.161 863 D CA 0.016 53.984 54.000 -0.053 0.000 1.003 863 D CB 0.339 41.021 40.800 -0.195 0.000 1.034 863 D HN 0.152 nan 8.370 nan 0.000 0.514 864 S N 1.468 117.165 115.700 -0.004 0.000 2.673 864 S HA -0.149 4.331 4.470 0.016 0.000 0.308 864 S C 1.002 175.606 174.600 0.006 0.000 1.246 864 S CA 0.174 58.385 58.200 0.018 0.000 1.077 864 S CB -0.036 63.169 63.200 0.009 0.000 0.814 864 S HN 0.481 nan 8.310 nan 0.000 0.503 865 R N 0.681 121.213 120.500 0.053 0.000 3.641 865 R HA -0.194 4.155 4.340 0.016 0.000 0.286 865 R C 0.247 176.552 176.300 0.009 0.000 1.153 865 R CA 0.977 57.108 56.100 0.051 0.000 0.775 865 R CB -1.598 28.718 30.300 0.026 0.000 1.215 865 R HN 0.786 nan 8.270 nan 0.000 0.474 866 R N 1.414 121.873 120.500 -0.068 0.000 2.539 866 R HA 0.401 4.750 4.340 0.016 0.000 0.275 866 R C -0.176 176.075 176.300 -0.083 0.000 1.077 866 R CA -0.116 55.818 56.100 -0.277 0.000 1.097 866 R CB 0.624 30.415 30.300 -0.849 0.000 1.018 866 R HN 0.192 nan 8.270 nan 0.000 0.483 867 I N 4.173 124.689 120.570 -0.090 0.000 2.436 867 I HA 0.267 4.447 4.170 0.016 0.000 0.289 867 I C -0.837 175.177 176.117 -0.172 0.000 1.010 867 I CA -1.157 60.081 61.300 -0.104 0.000 1.098 867 I CB 2.181 40.052 38.000 -0.215 0.000 1.266 867 I HN 0.324 nan 8.210 nan 0.000 0.434 868 V N 6.873 126.723 119.914 -0.107 0.000 2.378 868 V HA 0.317 4.447 4.120 0.016 0.000 0.288 868 V C -0.893 175.140 176.094 -0.102 0.000 1.016 868 V CA -0.582 61.706 62.300 -0.020 0.000 0.840 868 V CB 1.035 32.941 31.823 0.138 0.000 0.994 868 V HN 0.425 nan 8.190 nan 0.000 0.431 869 Y N 3.512 123.882 120.300 0.116 0.000 2.404 869 Y HA 0.456 5.022 4.550 0.026 0.000 0.344 869 Y C 0.589 176.655 175.900 0.277 0.000 0.970 869 Y CA -0.456 57.735 58.100 0.151 0.000 1.180 869 Y CB 0.714 39.177 38.460 0.005 0.000 1.138 869 Y HN 0.576 nan 8.280 nan 0.000 0.510 870 N N 2.804 121.724 118.700 0.366 0.000 2.626 870 N HA 0.522 5.271 4.740 0.016 0.000 0.242 870 N C -0.654 174.949 175.510 0.156 0.000 1.005 870 N CA -0.215 52.997 53.050 0.270 0.000 0.905 870 N CB 0.932 39.520 38.487 0.167 0.000 1.128 870 N HN 0.867 nan 8.380 nan 0.000 0.512 871 G N 0.707 109.515 108.800 0.014 0.000 2.725 871 G HA2 0.236 4.205 3.960 0.016 0.000 0.288 871 G HA3 0.236 4.205 3.960 0.016 0.000 0.288 871 G C -0.356 174.395 174.900 -0.247 0.000 1.399 871 G CA -0.494 44.503 45.100 -0.172 0.000 0.859 871 G HN 0.332 nan 8.290 nan 0.000 0.479 872 D N -0.337 119.957 120.400 -0.178 0.000 2.350 872 D HA 0.143 4.793 4.640 0.016 0.000 0.213 872 D C 0.241 176.447 176.300 -0.157 0.000 1.031 872 D CA 0.866 54.789 54.000 -0.129 0.000 0.861 872 D CB 0.826 41.583 40.800 -0.071 0.000 0.926 872 D HN 0.464 nan 8.370 nan 0.000 0.520 873 E N -0.105 119.948 120.200 -0.245 0.000 2.304 873 E HA 0.194 4.553 4.350 0.016 0.000 0.277 873 E C -0.937 175.468 176.600 -0.326 0.000 0.898 873 E CA -0.584 55.692 56.400 -0.207 0.000 0.764 873 E CB 1.920 31.552 29.700 -0.115 0.000 1.216 873 E HN 0.042 nan 8.360 nan 0.000 0.419 874 H N 3.313 122.369 119.070 -0.022 0.000 2.691 874 H HA 0.309 4.870 4.556 0.009 0.000 0.281 874 H C -0.698 174.565 175.328 -0.107 0.000 1.121 874 H CA -0.325 55.674 56.048 -0.082 0.000 1.254 874 H CB 0.292 30.066 29.762 0.020 0.000 1.390 874 H HN 0.293 nan 8.280 nan 0.000 0.491 875 L N 4.021 125.177 121.223 -0.111 0.000 2.276 875 L HA 0.302 4.652 4.340 0.016 0.000 0.286 875 L C -0.336 176.416 176.870 -0.197 0.000 1.024 875 L CA -0.585 54.208 54.840 -0.079 0.000 0.826 875 L CB 0.629 42.652 42.059 -0.061 0.000 1.211 875 L HN 0.300 nan 8.230 nan 0.000 0.422 876 F N 2.416 122.368 119.950 0.005 0.000 2.371 876 F HA 0.345 4.867 4.527 -0.008 0.000 0.363 876 F C 0.558 176.353 175.800 -0.009 0.000 1.122 876 F CA -0.160 57.835 58.000 -0.008 0.000 1.129 876 F CB 1.159 40.143 39.000 -0.027 0.000 1.173 876 F HN 0.474 nan 8.300 nan 0.000 0.489 877 Q N 1.679 121.548 119.800 0.115 0.000 2.235 877 Q HA 0.419 4.768 4.340 0.016 0.000 0.256 877 Q C 0.461 176.503 176.000 0.070 0.000 0.951 877 Q CA -0.132 55.711 55.803 0.067 0.000 0.890 877 Q CB 1.393 30.145 28.738 0.022 0.000 1.279 877 Q HN 0.829 nan 8.270 nan 0.000 0.444 878 S N -0.374 115.355 115.700 0.048 0.000 2.596 878 S HA -0.211 4.268 4.470 0.016 0.000 0.260 878 S C -0.526 174.095 174.600 0.034 0.000 1.282 878 S CA 0.870 59.091 58.200 0.035 0.000 1.357 878 S CB -1.568 61.650 63.200 0.031 0.000 1.674 878 S HN 1.025 nan 8.310 nan 0.000 0.641 879 A N 0.509 123.356 122.820 0.045 0.000 2.589 879 A HA 0.585 4.915 4.320 0.016 0.000 0.296 879 A C -1.250 176.342 177.584 0.013 0.000 1.062 879 A CA -0.717 51.337 52.037 0.027 0.000 0.686 879 A CB 0.862 19.879 19.000 0.029 0.000 1.282 879 A HN 0.071 nan 8.150 nan 0.000 0.404 880 D N 0.584 120.977 120.400 -0.013 0.000 2.443 880 D HA 0.220 4.870 4.640 0.016 0.000 0.234 880 D C 0.147 176.396 176.300 -0.086 0.000 1.172 880 D CA 0.492 54.468 54.000 -0.041 0.000 0.878 880 D CB 0.679 41.454 40.800 -0.042 0.000 1.204 880 D HN 0.204 nan 8.370 nan 0.000 0.453 881 V N 2.940 122.765 119.914 -0.148 0.000 2.368 881 V HA 0.140 4.270 4.120 0.016 0.000 0.266 881 V C 0.614 176.597 176.094 -0.186 0.000 1.045 881 V CA 0.005 62.142 62.300 -0.271 0.000 0.899 881 V CB 0.223 31.789 31.823 -0.428 0.000 1.006 881 V HN 0.299 nan 8.190 nan 0.000 0.470 882 K N 5.330 125.641 120.400 -0.149 0.000 2.328 882 K HA 0.649 4.979 4.320 0.016 0.000 0.246 882 K C -2.406 174.159 176.600 -0.060 0.000 0.955 882 K CA -1.630 54.603 56.287 -0.090 0.000 0.817 882 K CB 1.979 34.437 32.500 -0.070 0.000 1.208 882 K HN 0.474 nan 8.250 nan 0.000 0.432 883 P HA 0.037 nan 4.420 nan 0.000 0.278 883 P C -0.099 177.233 177.300 0.053 0.000 1.238 883 P CA -0.243 62.870 63.100 0.022 0.000 0.794 883 P CB 0.551 32.264 31.700 0.020 0.000 0.955 884 Y N 2.929 123.219 120.300 -0.017 0.000 2.145 884 Y HA -0.182 4.377 4.550 0.015 0.000 0.286 884 Y C 0.814 176.710 175.900 -0.007 0.000 1.145 884 Y CA 1.577 59.672 58.100 -0.009 0.000 1.148 884 Y CB -0.036 38.424 38.460 -0.000 0.000 0.981 884 Y HN 0.445 nan 8.280 nan 0.000 0.507 885 N N -0.285 118.531 118.700 0.192 0.000 2.502 885 N HA 0.140 4.890 4.740 0.016 0.000 0.280 885 N C -1.604 173.927 175.510 0.034 0.000 1.223 885 N CA -0.631 52.478 53.050 0.098 0.000 0.966 885 N CB 0.599 39.176 38.487 0.151 0.000 1.203 885 N HN 0.014 nan 8.380 nan 0.000 0.565 886 D N -0.013 120.398 120.400 0.018 0.000 2.232 886 D HA 0.214 4.864 4.640 0.016 0.000 0.242 886 D C -0.691 175.619 176.300 0.016 0.000 1.093 886 D CA -0.074 53.930 54.000 0.007 0.000 0.845 886 D CB 0.250 41.048 40.800 -0.004 0.000 1.124 886 D HN 0.491 nan 8.370 nan 0.000 0.467 887 N N 2.401 121.110 118.700 0.015 0.000 2.725 887 N HA -0.205 4.545 4.740 0.016 0.000 0.251 887 N C 0.365 175.888 175.510 0.021 0.000 1.031 887 N CA 1.275 54.335 53.050 0.017 0.000 0.720 887 N CB -0.741 37.754 38.487 0.013 0.000 0.930 887 N HN 0.293 nan 8.380 nan 0.000 0.543 888 V N -5.467 114.463 119.914 0.027 0.000 3.426 888 V HA 0.409 4.539 4.120 0.016 0.000 0.271 888 V C 0.706 176.817 176.094 0.028 0.000 1.530 888 V CA 0.847 63.164 62.300 0.028 0.000 1.021 888 V CB 0.698 32.542 31.823 0.035 0.000 0.824 888 V HN 0.419 nan 8.190 nan 0.000 0.432 889 T N -0.829 113.744 114.554 0.031 0.000 2.916 889 T HA 0.918 5.278 4.350 0.016 0.000 0.292 889 T C -0.334 174.383 174.700 0.029 0.000 1.055 889 T CA 0.043 62.160 62.100 0.030 0.000 1.009 889 T CB 2.217 71.106 68.868 0.035 0.000 1.118 889 T HN 1.049 nan 8.240 nan 0.000 0.497 890 A N 1.546 124.384 122.820 0.031 0.000 2.346 890 A HA 0.835 5.165 4.320 0.016 0.000 0.313 890 A C -0.672 176.949 177.584 0.061 0.000 1.140 890 A CA -1.148 50.913 52.037 0.040 0.000 0.826 890 A CB 0.963 19.984 19.000 0.035 0.000 1.332 890 A HN 0.898 nan 8.150 nan 0.000 0.457 891 L N 1.729 123.005 121.223 0.089 0.000 2.257 891 L HA 0.569 4.919 4.340 0.016 0.000 0.290 891 L C 0.933 177.931 176.870 0.212 0.000 1.044 891 L CA 0.678 55.627 54.840 0.183 0.000 0.810 891 L CB 0.516 42.666 42.059 0.153 0.000 1.193 891 L HN 1.344 nan 8.230 nan 0.000 0.425 892 G N 2.601 111.496 108.800 0.159 0.000 2.725 892 G HA2 0.184 4.154 3.960 0.016 0.000 0.220 892 G HA3 0.184 4.154 3.960 0.016 0.000 0.220 892 G C -0.357 174.497 174.900 -0.076 0.000 1.357 892 G CA -0.495 44.566 45.100 -0.065 0.000 0.866 892 G HN 1.059 nan 8.290 nan 0.000 0.548 893 G N -2.117 106.600 108.800 -0.137 0.000 2.623 893 G HA2 0.760 4.730 3.960 0.016 0.000 0.290 893 G HA3 0.760 4.730 3.960 0.016 0.000 0.290 893 G C -1.788 172.993 174.900 -0.198 0.000 1.437 893 G CA 0.357 45.375 45.100 -0.135 0.000 0.798 893 G HN 0.593 nan 8.290 nan 0.000 0.488 894 P HA -0.118 nan 4.420 nan 0.000 0.216 894 P C 1.555 178.548 177.300 -0.511 0.000 1.157 894 P CA 2.064 65.007 63.100 -0.263 0.000 0.880 894 P CB 0.405 32.007 31.700 -0.163 0.000 0.791 895 S N -2.231 112.995 115.700 -0.790 0.000 2.593 895 S HA 0.172 4.652 4.470 0.016 0.000 0.236 895 S C 0.473 174.731 174.600 -0.570 0.000 0.991 895 S CA -0.441 57.174 58.200 -0.975 0.000 0.963 895 S CB -0.853 61.266 63.200 -1.802 0.000 0.865 895 S HN 0.035 nan 8.310 nan 0.000 0.488 896 N N 2.120 120.591 118.700 -0.383 0.000 2.679 896 N HA 0.202 4.951 4.740 0.016 0.000 0.302 896 N C -1.048 174.256 175.510 -0.343 0.000 1.941 896 N CA -0.208 52.658 53.050 -0.307 0.000 0.875 896 N CB 0.919 39.260 38.487 -0.243 0.000 1.278 896 N HN 0.251 nan 8.380 nan 0.000 0.490 897 R N 0.209 120.540 120.500 -0.282 0.000 2.438 897 R HA 0.249 4.599 4.340 0.016 0.000 0.287 897 R C -0.217 175.949 176.300 -0.224 0.000 1.077 897 R CA -0.033 55.948 56.100 -0.199 0.000 1.034 897 R CB 0.639 30.869 30.300 -0.118 0.000 0.993 897 R HN 0.061 nan 8.270 nan 0.000 0.459 898 F N 0.685 120.624 119.950 -0.019 0.000 2.399 898 F HA 0.031 4.585 4.527 0.044 0.000 0.342 898 F C 2.041 177.845 175.800 0.007 0.000 1.106 898 F CA -0.099 57.905 58.000 0.005 0.000 1.196 898 F CB 1.210 40.223 39.000 0.020 0.000 1.163 898 F HN 0.638 nan 8.300 nan 0.000 0.547 899 T N -1.837 112.855 114.554 0.230 0.000 2.720 899 T HA -0.001 4.359 4.350 0.016 0.000 0.268 899 T C 0.537 175.310 174.700 0.121 0.000 1.037 899 T CA 1.608 63.786 62.100 0.129 0.000 1.144 899 T CB -0.537 68.405 68.868 0.122 0.000 0.864 899 T HN 0.701 nan 8.240 nan 0.000 0.444 900 T N -1.502 113.137 114.554 0.143 0.000 2.677 900 T HA 0.654 5.014 4.350 0.016 0.000 0.305 900 T C -1.715 173.006 174.700 0.035 0.000 1.569 900 T CA -0.746 61.386 62.100 0.052 0.000 0.984 900 T CB 1.263 70.084 68.868 -0.078 0.000 1.629 900 T HN 0.578 nan 8.240 nan 0.000 0.494 901 A N 0.272 123.070 122.820 -0.037 0.000 2.331 901 A HA 0.746 5.075 4.320 0.016 0.000 0.320 901 A C -1.501 176.045 177.584 -0.063 0.000 1.138 901 A CA -0.782 51.240 52.037 -0.025 0.000 0.790 901 A CB 0.490 19.465 19.000 -0.042 0.000 1.206 901 A HN 0.748 nan 8.150 nan 0.000 0.470 902 Y N 2.507 122.791 120.300 -0.028 0.000 2.425 902 Y HA 0.497 5.048 4.550 0.002 0.000 0.347 902 Y C 0.036 175.926 175.900 -0.016 0.000 0.976 902 Y CA 0.081 58.174 58.100 -0.011 0.000 1.190 902 Y CB 0.898 39.354 38.460 -0.007 0.000 1.136 902 Y HN 0.499 nan 8.280 nan 0.000 0.517 903 L N 1.505 122.776 121.223 0.081 0.000 2.341 903 L HA 0.573 4.923 4.340 0.016 0.000 0.267 903 L C 1.144 178.043 176.870 0.048 0.000 1.009 903 L CA -0.724 54.146 54.840 0.050 0.000 0.819 903 L CB 1.968 44.037 42.059 0.018 0.000 1.323 903 L HN 0.749 nan 8.230 nan 0.000 0.425 904 G N 0.002 108.824 108.800 0.037 0.000 2.777 904 G HA2 0.136 4.106 3.960 0.016 0.000 0.211 904 G HA3 0.136 4.106 3.960 0.016 0.000 0.211 904 G C 0.357 175.269 174.900 0.021 0.000 1.149 904 G CA 0.672 45.790 45.100 0.031 0.000 0.785 904 G HN 0.603 nan 8.290 nan 0.000 0.536 905 S N -0.759 114.952 115.700 0.017 0.000 2.625 905 S HA 0.468 4.948 4.470 0.016 0.000 0.271 905 S C -1.196 173.412 174.600 0.013 0.000 1.161 905 S CA -1.036 57.172 58.200 0.013 0.000 0.820 905 S CB 1.485 64.692 63.200 0.012 0.000 1.137 905 S HN -0.035 nan 8.310 nan 0.000 0.470 906 N N 1.913 120.621 118.700 0.012 0.000 2.508 906 N HA 0.416 5.165 4.740 0.016 0.000 0.264 906 N C -2.564 172.960 175.510 0.023 0.000 1.216 906 N CA -0.905 52.155 53.050 0.016 0.000 0.943 906 N CB -0.517 37.978 38.487 0.014 0.000 1.113 906 N HN 0.507 nan 8.380 nan 0.000 0.447 907 P HA 0.106 nan 4.420 nan 0.000 0.265 907 P C -0.236 177.089 177.300 0.042 0.000 1.187 907 P CA 0.275 63.395 63.100 0.034 0.000 0.766 907 P CB 0.493 32.220 31.700 0.045 0.000 0.820 908 I N 2.160 122.752 120.570 0.037 0.000 2.336 908 I HA 0.225 4.404 4.170 0.016 0.000 0.292 908 I C -0.208 175.938 176.117 0.049 0.000 0.991 908 I CA -0.794 60.531 61.300 0.041 0.000 1.227 908 I CB 1.384 39.401 38.000 0.028 0.000 1.366 908 I HN -0.027 nan 8.210 nan 0.000 0.466 909 V N 5.177 125.130 119.914 0.065 0.000 2.417 909 V HA 0.504 4.633 4.120 0.016 0.000 0.291 909 V C 0.051 176.175 176.094 0.051 0.000 1.024 909 V CA -0.288 62.052 62.300 0.067 0.000 0.861 909 V CB 1.699 33.582 31.823 0.100 0.000 0.985 909 V HN 0.815 nan 8.190 nan 0.000 0.436 910 T N 3.018 117.593 114.554 0.036 0.000 2.903 910 T HA 0.663 5.023 4.350 0.016 0.000 0.299 910 T C 0.519 175.229 174.700 0.016 0.000 1.093 910 T CA 0.318 62.432 62.100 0.023 0.000 1.002 910 T CB 2.028 70.906 68.868 0.017 0.000 1.127 910 T HN 0.729 nan 8.240 nan 0.000 0.488 911 A N 2.732 125.557 122.820 0.008 0.000 2.308 911 A HA 0.349 4.678 4.320 0.016 0.000 0.217 911 A C 0.999 178.583 177.584 0.000 0.000 1.216 911 A CA 0.546 52.584 52.037 0.002 0.000 0.864 911 A CB -0.975 18.022 19.000 -0.005 0.000 0.902 911 A HN 1.099 nan 8.150 nan 0.000 0.499 912 N N -0.603 118.097 118.700 0.001 0.000 2.702 912 N HA -0.265 4.484 4.740 0.016 0.000 0.255 912 N C 0.940 176.447 175.510 -0.004 0.000 0.983 912 N CA 0.606 53.654 53.050 -0.002 0.000 0.768 912 N CB -1.058 37.427 38.487 -0.002 0.000 0.918 912 N HN 1.259 nan 8.380 nan 0.000 0.540 913 G N -0.583 108.214 108.800 -0.005 0.000 2.179 913 G HA2 -0.326 3.643 3.960 0.016 0.000 0.260 913 G HA3 -0.326 3.643 3.960 0.016 0.000 0.260 913 G C -0.097 174.798 174.900 -0.008 0.000 0.977 913 G CA 0.606 45.702 45.100 -0.007 0.000 0.641 913 G HN 0.674 nan 8.290 nan 0.000 0.533 914 E N 0.605 120.801 120.200 -0.008 0.000 2.413 914 E HA 0.336 4.695 4.350 0.016 0.000 0.263 914 E C 0.772 177.364 176.600 -0.014 0.000 1.015 914 E CA -0.087 56.307 56.400 -0.009 0.000 0.916 914 E CB 0.469 30.164 29.700 -0.008 0.000 0.947 914 E HN 0.373 nan 8.360 nan 0.000 0.440 915 R N 2.538 123.028 120.500 -0.016 0.000 2.357 915 R HA 0.223 4.572 4.340 0.016 0.000 0.296 915 R C -0.174 176.110 176.300 -0.027 0.000 1.052 915 R CA -0.218 55.870 56.100 -0.020 0.000 0.988 915 R CB 0.857 31.145 30.300 -0.019 0.000 1.025 915 R HN 0.360 nan 8.270 nan 0.000 0.469 916 K N 0.811 121.192 120.400 -0.032 0.000 2.166 916 K HA 0.279 4.608 4.320 0.016 0.000 0.245 916 K C 0.356 176.929 176.600 -0.045 0.000 0.967 916 K CA -0.874 55.388 56.287 -0.042 0.000 0.863 916 K CB 1.363 33.833 32.500 -0.049 0.000 1.107 916 K HN 0.581 nan 8.250 nan 0.000 0.436 917 T N -1.940 112.581 114.554 -0.055 0.000 2.652 917 T HA -0.034 4.325 4.350 0.016 0.000 0.319 917 T C 0.325 174.991 174.700 -0.057 0.000 1.029 917 T CA -0.589 61.477 62.100 -0.056 0.000 0.990 917 T CB 0.375 69.203 68.868 -0.067 0.000 1.098 917 T HN 0.612 nan 8.240 nan 0.000 0.520 918 E N 1.592 121.759 120.200 -0.054 0.000 2.324 918 E HA 0.168 4.527 4.350 0.016 0.000 0.271 918 E C -2.189 174.373 176.600 -0.064 0.000 1.028 918 E CA -1.823 54.546 56.400 -0.051 0.000 0.890 918 E CB 0.049 29.723 29.700 -0.043 0.000 1.004 918 E HN 0.372 nan 8.360 nan 0.000 0.431 919 P HA -0.037 nan 4.420 nan 0.000 0.258 919 P C -1.061 176.197 177.300 -0.071 0.000 1.187 919 P CA 0.084 63.141 63.100 -0.072 0.000 0.767 919 P CB 0.549 32.218 31.700 -0.052 0.000 0.770 920 V N 4.925 124.776 119.914 -0.106 0.000 2.547 920 V HA 0.261 4.391 4.120 0.016 0.000 0.299 920 V C 0.662 176.690 176.094 -0.110 0.000 1.040 920 V CA -0.783 61.454 62.300 -0.106 0.000 0.913 920 V CB 2.167 33.907 31.823 -0.138 0.000 0.992 920 V HN 0.440 nan 8.190 nan 0.000 0.449 921 V N 2.330 122.219 119.914 -0.042 0.000 3.319 921 V HA 0.406 4.536 4.120 0.016 0.000 0.303 921 V C -0.138 175.958 176.094 0.003 0.000 1.094 921 V CA -0.354 61.973 62.300 0.045 0.000 1.106 921 V CB 0.314 32.186 31.823 0.082 0.000 1.099 921 V HN 0.552 nan 8.190 nan 0.000 0.476 922 F N 2.546 122.486 119.950 -0.017 0.000 2.438 922 F HA 0.252 4.788 4.527 0.015 0.000 0.360 922 F C 1.168 177.002 175.800 0.057 0.000 1.118 922 F CA -0.474 57.524 58.000 -0.003 0.000 1.164 922 F CB 0.193 39.218 39.000 0.042 0.000 1.131 922 F HN 0.788 nan 8.300 nan 0.000 0.527 923 D N 2.182 122.668 120.400 0.143 0.000 2.390 923 D HA -0.099 4.551 4.640 0.016 0.000 0.236 923 D C 0.259 176.696 176.300 0.230 0.000 1.189 923 D CA -0.178 53.912 54.000 0.151 0.000 0.887 923 D CB 0.912 41.775 40.800 0.106 0.000 1.198 923 D HN 0.439 nan 8.370 nan 0.000 0.444 924 D N 0.445 120.951 120.400 0.178 0.000 2.269 924 D HA -0.010 4.640 4.640 0.016 0.000 0.208 924 D C 1.893 178.313 176.300 0.201 0.000 0.963 924 D CA 1.261 55.369 54.000 0.180 0.000 0.864 924 D CB -0.201 40.675 40.800 0.127 0.000 0.936 924 D HN 0.561 nan 8.370 nan 0.000 0.505 925 A N 0.182 123.123 122.820 0.202 0.000 1.873 925 A HA -0.139 4.190 4.320 0.016 0.000 0.215 925 A C 2.027 179.760 177.584 0.248 0.000 1.186 925 A CA 0.807 52.971 52.037 0.211 0.000 0.616 925 A CB -1.006 18.106 19.000 0.186 0.000 0.823 925 A HN 0.294 nan 8.150 nan 0.000 0.442 926 F N -0.098 119.932 119.950 0.133 0.000 2.293 926 F HA -0.098 4.438 4.527 0.015 0.000 0.300 926 F C 1.699 177.619 175.800 0.201 0.000 1.086 926 F CA 1.026 59.095 58.000 0.116 0.000 1.375 926 F CB 0.008 39.044 39.000 0.060 0.000 1.045 926 F HN 0.121 nan 8.300 nan 0.000 0.516 927 L N 0.407 121.841 121.223 0.352 0.000 2.044 927 L HA -0.157 4.192 4.340 0.016 0.000 0.205 927 L C 2.071 179.106 176.870 0.275 0.000 1.075 927 L CA 1.567 56.618 54.840 0.353 0.000 0.747 927 L CB -1.401 40.869 42.059 0.352 0.000 0.903 927 L HN 0.054 nan 8.230 nan 0.000 0.435 928 D N -0.213 120.309 120.400 0.204 0.000 2.133 928 D HA -0.196 4.453 4.640 0.016 0.000 0.195 928 D C 2.180 178.481 176.300 0.002 0.000 0.997 928 D CA 1.582 55.687 54.000 0.175 0.000 0.840 928 D CB -0.074 40.854 40.800 0.213 0.000 0.947 928 D HN 0.332 nan 8.370 nan 0.000 0.452 929 A N 0.427 123.105 122.820 -0.236 0.000 1.897 929 A HA -0.145 4.185 4.320 0.016 0.000 0.215 929 A C 2.105 179.384 177.584 -0.508 0.000 1.181 929 A CA 0.839 52.386 52.037 -0.816 0.000 0.620 929 A CB -1.178 17.399 19.000 -0.704 0.000 0.821 929 A HN 0.420 nan 8.150 nan 0.000 0.443 930 W N 1.089 122.057 121.300 -0.554 0.000 2.468 930 W HA -0.118 4.551 4.660 0.015 0.000 0.262 930 W C 1.808 177.954 176.519 -0.622 0.000 1.241 930 W CA 1.077 58.084 57.345 -0.563 0.000 1.232 930 W CB -0.157 29.028 29.460 -0.459 0.000 1.124 930 W HN 0.403 nan 8.180 nan 0.000 0.597 931 G N -0.121 108.441 108.800 -0.396 0.000 2.509 931 G HA2 -0.251 3.719 3.960 0.016 0.000 0.218 931 G HA3 -0.251 3.719 3.960 0.016 0.000 0.218 931 G C 0.887 175.573 174.900 -0.357 0.000 1.124 931 G CA 0.878 45.756 45.100 -0.369 0.000 0.776 931 G HN 0.124 nan 8.290 nan 0.000 0.547 932 D N -0.160 119.967 120.400 -0.454 0.000 2.340 932 D HA 0.089 4.738 4.640 0.016 0.000 0.220 932 D C 0.901 176.658 176.300 -0.906 0.000 1.039 932 D CA -0.053 53.648 54.000 -0.499 0.000 0.866 932 D CB 0.527 41.106 40.800 -0.369 0.000 0.913 932 D HN 0.058 nan 8.370 nan 0.000 0.523 933 V N 1.791 121.104 119.914 -1.002 0.000 2.439 933 V HA 0.035 4.165 4.120 0.016 0.000 0.271 933 V C 0.103 175.616 176.094 -0.969 0.000 1.040 933 V CA -0.104 61.475 62.300 -1.202 0.000 1.002 933 V CB 0.010 30.782 31.823 -1.750 0.000 1.000 933 V HN 0.152 nan 8.190 nan 0.000 0.477 934 H N 4.369 123.072 119.070 -0.612 0.000 2.552 934 H HA 0.430 4.995 4.556 0.016 0.000 0.311 934 H C -0.893 174.155 175.328 -0.466 0.000 1.071 934 H CA -0.527 55.275 56.048 -0.410 0.000 1.307 934 H CB 0.556 30.162 29.762 -0.259 0.000 1.416 934 H HN 0.583 nan 8.280 nan 0.000 0.464 935 Y N 3.645 123.913 120.300 -0.052 0.000 2.299 935 Y HA 0.283 4.842 4.550 0.015 0.000 0.326 935 Y C 0.793 176.680 175.900 -0.021 0.000 1.164 935 Y CA -0.579 57.497 58.100 -0.040 0.000 1.234 935 Y CB 0.641 39.078 38.460 -0.038 0.000 1.219 935 Y HN 0.474 nan 8.280 nan 0.000 0.497 936 I N -0.547 120.113 120.570 0.150 0.000 3.102 936 I HA 0.646 4.825 4.170 0.016 0.000 0.310 936 I C -1.417 174.823 176.117 0.204 0.000 1.246 936 I CA -1.428 59.943 61.300 0.118 0.000 0.979 936 I CB 2.602 40.652 38.000 0.084 0.000 1.267 936 I HN 0.466 nan 8.210 nan 0.000 0.451 937 M N 2.917 122.627 119.600 0.183 0.000 2.508 937 M HA 0.617 5.107 4.480 0.016 0.000 0.327 937 M C -1.214 175.211 176.300 0.208 0.000 1.160 937 M CA -0.672 54.773 55.300 0.241 0.000 0.980 937 M CB 2.094 34.811 32.600 0.196 0.000 1.693 937 M HN 0.695 nan 8.290 nan 0.000 0.452 938 Y N -1.074 119.238 120.300 0.020 0.000 2.705 938 Y HA 0.760 5.319 4.550 0.015 0.000 0.332 938 Y C -1.774 174.043 175.900 -0.138 0.000 1.221 938 Y CA -1.186 56.856 58.100 -0.097 0.000 1.059 938 Y CB 1.453 39.794 38.460 -0.198 0.000 1.298 938 Y HN 0.653 nan 8.280 nan 0.000 0.459 939 Q N 0.191 119.987 119.800 -0.008 0.000 2.456 939 Q HA 0.363 4.713 4.340 0.016 0.000 0.283 939 Q C -2.087 173.900 176.000 -0.021 0.000 1.084 939 Q CA -0.761 55.004 55.803 -0.064 0.000 0.801 939 Q CB 2.889 31.630 28.738 0.004 0.000 1.434 939 Q HN 0.744 nan 8.270 nan 0.000 0.419 940 W N 2.392 123.828 121.300 0.227 0.000 2.322 940 W HA 0.245 4.914 4.660 0.015 0.000 0.307 940 W C 1.073 177.657 176.519 0.109 0.000 1.220 940 W CA -0.467 56.980 57.345 0.170 0.000 1.210 940 W CB 0.492 30.037 29.460 0.142 0.000 1.223 940 W HN 0.614 nan 8.180 nan 0.000 0.511 941 L N 2.559 123.980 121.223 0.329 0.000 1.997 941 L HA -0.327 4.023 4.340 0.016 0.000 0.216 941 L C 2.177 179.149 176.870 0.171 0.000 1.074 941 L CA 1.864 56.823 54.840 0.197 0.000 0.763 941 L CB -0.528 41.627 42.059 0.160 0.000 0.890 941 L HN 0.570 nan 8.230 nan 0.000 0.434 942 D N 0.151 120.660 120.400 0.181 0.000 2.123 942 D HA -0.213 4.436 4.640 0.016 0.000 0.196 942 D C 2.049 178.422 176.300 0.122 0.000 0.992 942 D CA 1.455 55.529 54.000 0.122 0.000 0.833 942 D CB -0.256 40.597 40.800 0.088 0.000 0.954 942 D HN 0.377 nan 8.370 nan 0.000 0.455 943 A N 1.233 124.156 122.820 0.172 0.000 1.902 943 A HA -0.091 4.239 4.320 0.016 0.000 0.217 943 A C 2.647 180.301 177.584 0.117 0.000 1.181 943 A CA 1.353 53.481 52.037 0.151 0.000 0.623 943 A CB -0.890 18.240 19.000 0.217 0.000 0.818 943 A HN 0.188 nan 8.150 nan 0.000 0.443 944 V N 0.009 119.999 119.914 0.127 0.000 2.594 944 V HA -0.235 3.894 4.120 0.016 0.000 0.253 944 V C 2.648 178.783 176.094 0.070 0.000 1.069 944 V CA 1.873 64.226 62.300 0.089 0.000 1.082 944 V CB -0.652 31.224 31.823 0.089 0.000 0.680 944 V HN 0.546 nan 8.190 nan 0.000 0.469 945 Q N -0.548 119.297 119.800 0.074 0.000 2.170 945 Q HA -0.091 4.259 4.340 0.016 0.000 0.203 945 Q C 2.124 178.152 176.000 0.048 0.000 0.976 945 Q CA 1.504 57.341 55.803 0.057 0.000 0.858 945 Q CB 0.008 28.780 28.738 0.057 0.000 0.907 945 Q HN 0.582 nan 8.270 nan 0.000 0.433 946 L N -0.936 120.319 121.223 0.053 0.000 2.269 946 L HA 0.018 4.367 4.340 0.016 0.000 0.200 946 L C 1.832 178.725 176.870 0.038 0.000 1.069 946 L CA 0.685 55.551 54.840 0.043 0.000 0.804 946 L CB -0.027 42.059 42.059 0.045 0.000 0.987 946 L HN -0.051 nan 8.230 nan 0.000 0.468 947 K N -0.126 120.300 120.400 0.044 0.000 2.374 947 K HA 0.225 4.554 4.320 0.016 0.000 0.202 947 K C 1.104 177.723 176.600 0.032 0.000 1.040 947 K CA 0.419 56.727 56.287 0.035 0.000 1.085 947 K CB 1.137 33.657 32.500 0.034 0.000 0.873 947 K HN 0.282 nan 8.250 nan 0.000 0.539 948 G N 2.706 111.529 108.800 0.038 0.000 2.685 948 G HA2 -0.501 3.468 3.960 0.016 0.000 0.329 948 G HA3 -0.501 3.468 3.960 0.016 0.000 0.329 948 G C 0.812 175.728 174.900 0.027 0.000 1.271 948 G CA 1.138 46.258 45.100 0.033 0.000 1.003 948 G HN 0.424 nan 8.290 nan 0.000 0.549 949 N N 0.918 119.629 118.700 0.018 0.000 2.258 949 N HA -0.075 4.674 4.740 0.016 0.000 0.187 949 N C 1.589 177.101 175.510 0.005 0.000 1.012 949 N CA 2.161 55.218 53.050 0.011 0.000 0.870 949 N CB -0.144 38.347 38.487 0.008 0.000 0.977 949 N HN 0.502 nan 8.380 nan 0.000 0.434 950 D N -0.353 120.052 120.400 0.008 0.000 2.340 950 D HA 0.077 4.727 4.640 0.016 0.000 0.220 950 D C 0.082 176.382 176.300 0.001 0.000 1.039 950 D CA 0.124 54.125 54.000 0.001 0.000 0.866 950 D CB -0.014 40.789 40.800 0.005 0.000 0.913 950 D HN 0.364 nan 8.370 nan 0.000 0.523 951 A N 1.349 124.178 122.820 0.014 0.000 2.531 951 A HA 0.020 4.350 4.320 0.016 0.000 0.236 951 A C 0.753 178.327 177.584 -0.017 0.000 1.062 951 A CA -0.093 51.962 52.037 0.029 0.000 0.760 951 A CB 0.224 19.263 19.000 0.065 0.000 0.995 951 A HN 0.130 nan 8.150 nan 0.000 0.501 952 R N 1.154 121.639 120.500 -0.026 0.000 2.640 952 R HA 0.244 4.593 4.340 0.016 0.000 0.270 952 R C -0.714 175.410 176.300 -0.294 0.000 1.024 952 R CA 0.249 56.254 56.100 -0.157 0.000 1.085 952 R CB 0.034 30.236 30.300 -0.163 0.000 0.963 952 R HN 0.640 nan 8.270 nan 0.000 0.426 953 I N 3.799 124.121 120.570 -0.412 0.000 2.359 953 I HA 0.236 4.415 4.170 0.016 0.000 0.294 953 I C -0.341 175.287 176.117 -0.815 0.000 0.987 953 I CA -0.629 60.396 61.300 -0.459 0.000 1.225 953 I CB 1.517 39.373 38.000 -0.239 0.000 1.366 953 I HN 0.657 nan 8.210 nan 0.000 0.466 954 H N 4.856 123.480 119.070 -0.743 0.000 2.573 954 H HA 0.589 5.154 4.556 0.014 0.000 0.351 954 H C -1.030 173.925 175.328 -0.620 0.000 1.163 954 H CA -0.421 55.098 56.048 -0.882 0.000 1.205 954 H CB 1.652 30.754 29.762 -1.101 0.000 1.605 954 H HN 0.257 nan 8.280 nan 0.000 0.525 955 F N 0.311 120.216 119.950 -0.075 0.000 2.470 955 F HA 0.740 5.277 4.527 0.017 0.000 0.329 955 F C 0.936 176.888 175.800 0.254 0.000 1.072 955 F CA -0.573 57.476 58.000 0.081 0.000 0.989 955 F CB 1.599 40.657 39.000 0.096 0.000 1.193 955 F HN 0.773 nan 8.300 nan 0.000 0.481 956 G N -0.182 108.910 108.800 0.488 0.000 2.344 956 G HA2 0.484 4.454 3.960 0.016 0.000 0.282 956 G HA3 0.484 4.454 3.960 0.016 0.000 0.282 956 G C -2.108 172.899 174.900 0.179 0.000 1.281 956 G CA -0.135 45.173 45.100 0.345 0.000 0.877 956 G HN 1.155 nan 8.290 nan 0.000 0.494 957 V N -1.825 118.101 119.914 0.020 0.000 2.841 957 V HA 0.774 4.903 4.120 0.016 0.000 0.310 957 V C -0.351 175.649 176.094 -0.157 0.000 1.090 957 V CA -1.303 60.908 62.300 -0.148 0.000 0.930 957 V CB 1.775 33.382 31.823 -0.360 0.000 1.014 957 V HN 0.855 nan 8.190 nan 0.000 0.425 958 I N 4.357 124.812 120.570 -0.191 0.000 2.505 958 I HA 0.252 4.432 4.170 0.016 0.000 0.287 958 I C 1.817 177.815 176.117 -0.199 0.000 1.104 958 I CA 0.907 62.093 61.300 -0.190 0.000 1.387 958 I CB 0.602 38.490 38.000 -0.186 0.000 1.404 958 I HN 1.014 nan 8.210 nan 0.000 0.528 959 A N 5.981 128.724 122.820 -0.128 0.000 1.903 959 A HA -0.285 4.045 4.320 0.016 0.000 0.219 959 A C 2.084 179.515 177.584 -0.255 0.000 1.191 959 A CA 2.066 54.042 52.037 -0.100 0.000 0.638 959 A CB -0.492 18.558 19.000 0.084 0.000 0.823 959 A HN 0.746 nan 8.150 nan 0.000 0.451 960 Q N -0.122 119.508 119.800 -0.283 0.000 2.170 960 Q HA -0.227 4.122 4.340 0.016 0.000 0.203 960 Q C 2.060 177.839 176.000 -0.368 0.000 0.976 960 Q CA 2.292 57.852 55.803 -0.405 0.000 0.858 960 Q CB -0.375 28.184 28.738 -0.298 0.000 0.907 960 Q HN 0.858 nan 8.270 nan 0.000 0.433 961 Q N -0.602 119.007 119.800 -0.318 0.000 2.245 961 Q HA -0.003 4.347 4.340 0.016 0.000 0.201 961 Q C 1.691 177.416 176.000 -0.458 0.000 0.955 961 Q CA 1.394 57.002 55.803 -0.324 0.000 0.870 961 Q CB -0.343 28.243 28.738 -0.254 0.000 0.945 961 Q HN 0.521 nan 8.270 nan 0.000 0.461 962 I N 0.404 120.653 120.570 -0.536 0.000 2.315 962 I HA -0.196 3.984 4.170 0.016 0.000 0.248 962 I C 2.750 178.370 176.117 -0.829 0.000 1.117 962 I CA 1.290 62.126 61.300 -0.772 0.000 1.404 962 I CB -0.436 37.148 38.000 -0.694 0.000 1.071 962 I HN 0.341 nan 8.210 nan 0.000 0.419 963 R N 1.174 121.343 120.500 -0.551 0.000 2.081 963 R HA -0.194 4.155 4.340 0.016 0.000 0.235 963 R C 1.787 177.917 176.300 -0.284 0.000 1.131 963 R CA 1.882 57.737 56.100 -0.409 0.000 0.960 963 R CB -0.135 29.805 30.300 -0.600 0.000 0.856 963 R HN 0.282 nan 8.270 nan 0.000 0.436 964 D N -0.002 120.215 120.400 -0.304 0.000 2.117 964 D HA -0.126 4.524 4.640 0.016 0.000 0.197 964 D C 1.972 178.181 176.300 -0.152 0.000 0.987 964 D CA 1.148 55.029 54.000 -0.197 0.000 0.829 964 D CB -0.171 40.513 40.800 -0.192 0.000 0.961 964 D HN 0.075 nan 8.370 nan 0.000 0.460 965 V N 1.074 120.823 119.914 -0.275 0.000 2.287 965 V HA -0.244 3.885 4.120 0.016 0.000 0.248 965 V C 2.270 178.368 176.094 0.007 0.000 1.053 965 V CA 1.273 63.436 62.300 -0.228 0.000 1.027 965 V CB -0.522 30.993 31.823 -0.513 0.000 0.646 965 V HN 0.057 nan 8.190 nan 0.000 0.447 966 F N -0.206 119.683 119.950 -0.102 0.000 2.134 966 F HA -0.105 4.431 4.527 0.015 0.000 0.299 966 F C 2.273 178.109 175.800 0.059 0.000 1.097 966 F CA 0.896 58.891 58.000 -0.007 0.000 1.264 966 F CB -1.037 37.988 39.000 0.042 0.000 1.001 966 F HN 0.103 nan 8.300 nan 0.000 0.479 967 I N -0.289 120.406 120.570 0.209 0.000 2.286 967 I HA -0.283 3.896 4.170 0.016 0.000 0.248 967 I C 2.572 178.750 176.117 0.102 0.000 1.115 967 I CA 1.186 62.561 61.300 0.124 0.000 1.392 967 I CB -0.765 37.262 38.000 0.046 0.000 1.065 967 I HN 0.057 nan 8.210 nan 0.000 0.418 968 A N 0.067 122.948 122.820 0.102 0.000 1.902 968 A HA -0.225 4.104 4.320 0.016 0.000 0.217 968 A C 1.749 179.365 177.584 0.053 0.000 1.181 968 A CA 1.571 53.649 52.037 0.068 0.000 0.623 968 A CB -0.873 18.172 19.000 0.075 0.000 0.818 968 A HN 0.453 nan 8.150 nan 0.000 0.443 969 H N -1.021 118.080 119.070 0.051 0.000 2.555 969 H HA 0.362 4.928 4.556 0.017 0.000 0.283 969 H C 1.507 176.883 175.328 0.080 0.000 1.037 969 H CA 0.260 56.346 56.048 0.064 0.000 1.169 969 H CB -0.299 29.507 29.762 0.074 0.000 1.375 969 H HN 0.577 nan 8.280 nan 0.000 0.582 970 G N 0.495 109.387 108.800 0.152 0.000 2.187 970 G HA2 -0.310 3.660 3.960 0.016 0.000 0.261 970 G HA3 -0.310 3.660 3.960 0.016 0.000 0.261 970 G C 0.702 175.684 174.900 0.137 0.000 1.000 970 G CA 0.463 45.632 45.100 0.115 0.000 0.718 970 G HN 0.325 nan 8.290 nan 0.000 0.519 971 L N -0.837 120.496 121.223 0.184 0.000 2.629 971 L HA 0.698 5.047 4.340 0.016 0.000 0.230 971 L C 0.865 177.844 176.870 0.181 0.000 1.151 971 L CA 0.843 55.788 54.840 0.175 0.000 0.924 971 L CB -0.205 41.940 42.059 0.144 0.000 1.137 971 L HN 0.589 nan 8.230 nan 0.000 0.457 972 M N -0.894 118.810 119.600 0.174 0.000 2.755 972 M HA 0.262 4.751 4.480 0.016 0.000 0.276 972 M C -2.083 174.290 176.300 0.121 0.000 1.129 972 M CA -0.651 54.750 55.300 0.168 0.000 0.832 972 M CB 1.897 34.652 32.600 0.258 0.000 1.700 972 M HN 0.030 nan 8.290 nan 0.000 0.518 973 D N 0.777 121.235 120.400 0.097 0.000 2.525 973 D HA 0.215 4.865 4.640 0.016 0.000 0.249 973 D C 0.106 176.442 176.300 0.060 0.000 1.072 973 D CA -0.410 53.630 54.000 0.066 0.000 1.067 973 D CB 0.410 41.238 40.800 0.047 0.000 1.282 973 D HN 0.623 nan 8.370 nan 0.000 0.587 974 E N -0.049 120.173 120.200 0.038 0.000 2.501 974 E HA -0.131 4.229 4.350 0.016 0.000 0.203 974 E C -0.296 176.326 176.600 0.037 0.000 1.072 974 E CA 0.197 56.614 56.400 0.028 0.000 0.885 974 E CB -0.226 29.483 29.700 0.015 0.000 0.813 974 E HN 0.326 nan 8.360 nan 0.000 0.556 975 N N 0.611 119.338 118.700 0.045 0.000 2.267 975 N HA -0.007 4.742 4.740 0.016 0.000 0.269 975 N C 0.642 176.178 175.510 0.043 0.000 1.287 975 N CA 0.783 53.852 53.050 0.031 0.000 0.916 975 N CB 0.166 38.669 38.487 0.028 0.000 1.052 975 N HN 0.188 nan 8.380 nan 0.000 0.496 980 R N 1.569 122.060 120.500 -0.015 0.000 2.152 980 R HA -0.006 4.344 4.340 0.016 0.000 0.232 980 R C -0.267 175.782 176.300 -0.419 0.000 1.117 980 R CA 1.335 57.241 56.100 -0.322 0.000 0.981 980 R CB -0.343 29.565 30.300 -0.654 0.000 0.870 980 R HN 0.747 nan 8.270 nan 0.000 0.451 981 Y N -1.397 118.928 120.300 0.042 0.000 2.387 981 Y HA 0.372 4.931 4.550 0.015 0.000 0.336 981 Y C 1.161 177.135 175.900 0.124 0.000 1.067 981 Y CA -0.488 57.640 58.100 0.048 0.000 1.114 981 Y CB 1.380 39.883 38.460 0.071 0.000 1.208 981 Y HN -0.144 nan 8.280 nan 0.000 0.458 982 A N 1.531 124.488 122.820 0.228 0.000 2.067 982 A HA -0.062 4.268 4.320 0.016 0.000 0.217 982 A C 2.041 179.769 177.584 0.241 0.000 1.156 982 A CA 1.218 53.368 52.037 0.187 0.000 0.683 982 A CB -0.618 18.454 19.000 0.120 0.000 0.808 982 A HN 0.741 nan 8.150 nan 0.000 0.455 983 V N -0.854 119.242 119.914 0.304 0.000 2.392 983 V HA -0.062 4.068 4.120 0.016 0.000 0.249 983 V C 0.825 177.114 176.094 0.327 0.000 1.059 983 V CA 1.725 64.211 62.300 0.310 0.000 1.051 983 V CB -0.249 31.793 31.823 0.364 0.000 0.658 983 V HN 0.472 nan 8.190 nan 0.000 0.455 984 L N 1.809 123.278 121.223 0.409 0.000 2.295 984 L HA 0.482 4.832 4.340 0.016 0.000 0.281 984 L C -0.444 176.688 176.870 0.437 0.000 1.018 984 L CA -0.406 54.692 54.840 0.431 0.000 0.841 984 L CB 0.587 42.949 42.059 0.504 0.000 1.218 984 L HN 0.431 nan 8.230 nan 0.000 0.424 985 C N 2.811 122.323 119.300 0.352 0.000 2.340 985 C HA 0.583 5.053 4.460 0.016 0.000 0.323 985 C C -0.292 174.757 174.990 0.098 0.000 1.260 985 C CA -1.392 57.758 59.018 0.220 0.000 1.464 985 C CB -0.340 27.484 27.740 0.141 0.000 2.156 985 C HN 0.783 nan 8.230 nan 0.000 0.476 986 Y N 2.152 122.285 120.300 -0.279 0.000 2.403 986 Y HA 0.710 5.271 4.550 0.017 0.000 0.323 986 Y C -0.299 175.378 175.900 -0.372 0.000 1.226 986 Y CA 0.237 57.908 58.100 -0.716 0.000 1.235 986 Y CB 1.040 38.598 38.460 -1.504 0.000 1.248 986 Y HN 0.772 nan 8.280 nan 0.000 0.489 987 D N 3.713 123.322 120.400 -1.318 0.000 2.886 987 D HA 0.186 4.836 4.640 0.016 0.000 0.216 987 D C -1.695 174.044 176.300 -0.934 0.000 1.256 987 D CA -0.746 52.771 54.000 -0.805 0.000 0.844 987 D CB 2.266 42.877 40.800 -0.314 0.000 1.669 987 D HN 0.528 nan 8.370 nan 0.000 0.513 988 K N 1.911 122.003 120.400 -0.513 0.000 2.164 988 K HA 0.506 4.836 4.320 0.016 0.000 0.258 988 K C -1.290 175.218 176.600 -0.153 0.000 0.951 988 K CA -0.646 55.427 56.287 -0.355 0.000 0.844 988 K CB 1.280 33.692 32.500 -0.147 0.000 1.099 988 K HN 0.478 nan 8.250 nan 0.000 0.435 989 Y N 0.709 120.942 120.300 -0.112 0.000 2.492 989 Y HA 0.543 5.104 4.550 0.019 0.000 0.346 989 Y C -2.856 173.048 175.900 0.006 0.000 0.997 989 Y CA -3.040 55.028 58.100 -0.055 0.000 1.025 989 Y CB 0.983 39.401 38.460 -0.069 0.000 1.263 989 Y HN 0.458 nan 8.280 nan 0.000 0.454 990 P HA 0.229 nan 4.420 nan 0.000 0.274 990 P C -0.891 176.536 177.300 0.211 0.000 1.246 990 P CA -0.666 62.513 63.100 0.132 0.000 0.795 990 P CB 0.630 32.376 31.700 0.076 0.000 1.006 991 R N 1.040 121.598 120.500 0.096 0.000 2.594 991 R HA 0.416 4.766 4.340 0.016 0.000 0.272 991 R C -0.180 176.027 176.300 -0.155 0.000 1.074 991 R CA -0.276 55.837 56.100 0.021 0.000 1.105 991 R CB 0.161 30.461 30.300 0.001 0.000 1.008 991 R HN 0.415 nan 8.270 nan 0.000 0.472 992 M N 3.610 122.903 119.600 -0.512 0.000 2.149 992 M HA 0.217 4.706 4.480 0.016 0.000 0.342 992 M C -0.924 175.203 176.300 -0.289 0.000 1.068 992 M CA -0.309 54.704 55.300 -0.479 0.000 0.991 992 M CB 1.755 33.870 32.600 -0.807 0.000 1.596 992 M HN 1.047 nan 8.290 nan 0.000 0.439 993 T N 0.388 114.848 114.554 -0.156 0.000 2.930 993 T HA 0.755 5.115 4.350 0.016 0.000 0.290 993 T C -1.135 173.531 174.700 -0.058 0.000 1.052 993 T CA -0.747 61.301 62.100 -0.087 0.000 1.017 993 T CB 2.353 71.192 68.868 -0.049 0.000 1.137 993 T HN 0.613 nan 8.240 nan 0.000 0.511 994 D N -0.204 120.190 120.400 -0.009 0.000 2.599 994 D HA 0.464 5.114 4.640 0.016 0.000 0.252 994 D C -1.079 175.276 176.300 0.091 0.000 1.232 994 D CA -0.280 53.742 54.000 0.038 0.000 0.819 994 D CB 2.407 43.233 40.800 0.044 0.000 1.401 994 D HN 0.872 nan 8.370 nan 0.000 0.429 995 T N -0.385 114.265 114.554 0.159 0.000 2.749 995 T HA 0.681 5.041 4.350 0.016 0.000 0.287 995 T C -0.610 174.255 174.700 0.275 0.000 0.970 995 T CA -0.395 61.814 62.100 0.182 0.000 0.980 995 T CB 0.478 69.434 68.868 0.146 0.000 0.924 995 T HN 0.127 nan 8.240 nan 0.000 0.456 996 V N 4.846 124.924 119.914 0.273 0.000 2.789 996 V HA 0.485 4.614 4.120 0.016 0.000 0.311 996 V C -0.349 175.794 176.094 0.080 0.000 1.073 996 V CA -1.352 61.102 62.300 0.256 0.000 0.921 996 V CB 1.925 33.830 31.823 0.137 0.000 1.009 996 V HN 0.983 nan 8.190 nan 0.000 0.426 997 F N 3.268 123.030 119.950 -0.313 0.000 2.538 997 F HA 0.320 4.857 4.527 0.016 0.000 0.371 997 F C 1.314 176.914 175.800 -0.333 0.000 1.087 997 F CA 1.163 58.701 58.000 -0.770 0.000 1.250 997 F CB 1.445 40.020 39.000 -0.710 0.000 1.110 997 F HN 0.662 nan 8.300 nan 0.000 0.570 998 S N 4.604 119.709 115.700 -0.991 0.000 2.979 998 S HA 0.205 4.685 4.470 0.016 0.000 0.243 998 S C 0.043 174.249 174.600 -0.657 0.000 1.036 998 S CA 0.472 58.342 58.200 -0.550 0.000 0.846 998 S CB -0.159 62.879 63.200 -0.271 0.000 0.806 998 S HN 0.883 nan 8.310 nan 0.000 0.568 999 H N -0.274 118.190 119.070 -1.009 0.000 2.948 999 H HA 0.529 5.094 4.556 0.016 0.000 0.315 999 H C -1.850 173.175 175.328 -0.504 0.000 1.360 999 H CA -0.924 54.761 56.048 -0.605 0.000 1.125 999 H CB 0.070 29.674 29.762 -0.264 0.000 1.844 999 H HN 0.156 nan 8.280 nan 0.000 0.529 1000 N N 0.909 119.606 118.700 -0.005 0.000 2.509 1000 N HA 0.121 4.870 4.740 0.016 0.000 0.287 1000 N C -0.396 175.205 175.510 0.152 0.000 1.121 1000 N CA -0.255 52.823 53.050 0.048 0.000 0.977 1000 N CB 2.128 40.700 38.487 0.140 0.000 1.167 1000 N HN 0.635 nan 8.380 nan 0.000 0.476 1001 E N 2.291 122.531 120.200 0.067 0.000 2.199 1001 E HA 0.232 4.591 4.350 0.016 0.000 0.265 1001 E C -0.903 175.736 176.600 0.065 0.000 0.882 1001 E CA -0.641 55.817 56.400 0.097 0.000 0.759 1001 E CB 1.495 31.224 29.700 0.049 0.000 1.148 1001 E HN 0.558 nan 8.360 nan 0.000 0.412 1002 I N 4.865 125.469 120.570 0.057 0.000 2.436 1002 I HA 0.161 4.340 4.170 0.016 0.000 0.289 1002 I C -1.264 174.861 176.117 0.014 0.000 1.083 1002 I CA -0.433 60.894 61.300 0.044 0.000 1.372 1002 I CB 0.516 38.537 38.000 0.035 0.000 1.408 1002 I HN 0.296 nan 8.210 nan 0.000 0.516 1003 V N 7.969 127.889 119.914 0.011 0.000 2.483 1003 V HA 0.337 4.467 4.120 0.016 0.000 0.295 1003 V C -0.026 175.921 176.094 -0.246 0.000 1.035 1003 V CA -0.642 61.592 62.300 -0.110 0.000 0.896 1003 V CB 1.622 33.385 31.823 -0.099 0.000 0.986 1003 V HN 0.789 nan 8.190 nan 0.000 0.447 1004 E N 3.580 123.580 120.200 -0.333 0.000 2.179 1004 E HA 0.574 4.933 4.350 0.016 0.000 0.275 1004 E C -1.495 174.833 176.600 -0.454 0.000 0.945 1004 E CA -0.831 55.410 56.400 -0.264 0.000 0.792 1004 E CB 1.693 31.337 29.700 -0.093 0.000 1.125 1004 E HN 0.791 nan 8.360 nan 0.000 0.397 1005 H N 0.919 119.994 119.070 0.008 0.000 2.708 1005 H HA 0.324 4.890 4.556 0.016 0.000 0.320 1005 H C -0.758 174.573 175.328 0.005 0.000 0.991 1005 H CA -0.627 55.425 56.048 0.006 0.000 1.243 1005 H CB 1.862 31.628 29.762 0.007 0.000 1.446 1005 H HN 0.527 nan 8.280 nan 0.000 0.502 1006 T N 2.548 117.150 114.554 0.079 0.000 2.807 1006 T HA 0.291 4.651 4.350 0.016 0.000 0.279 1006 T C -0.268 174.458 174.700 0.043 0.000 0.993 1006 T CA -0.944 61.185 62.100 0.049 0.000 0.970 1006 T CB 0.542 69.423 68.868 0.021 0.000 0.950 1006 T HN 0.705 nan 8.240 nan 0.000 0.441 1007 D N 3.156 123.578 120.400 0.036 0.000 2.511 1007 D HA 0.287 4.936 4.640 0.016 0.000 0.276 1007 D C 1.080 177.391 176.300 0.018 0.000 1.220 1007 D CA -0.560 53.456 54.000 0.027 0.000 1.077 1007 D CB 0.450 41.263 40.800 0.023 0.000 1.126 1007 D HN 0.640 nan 8.370 nan 0.000 0.583 1008 E N -0.381 119.827 120.200 0.014 0.000 2.058 1008 E HA -0.149 4.210 4.350 0.016 0.000 0.194 1008 E C 0.030 176.635 176.600 0.009 0.000 0.997 1008 E CA 1.105 57.511 56.400 0.010 0.000 0.801 1008 E CB -0.050 29.655 29.700 0.007 0.000 0.746 1008 E HN 0.463 nan 8.360 nan 0.000 0.450 1009 E N -0.573 119.632 120.200 0.009 0.000 2.408 1009 E HA 0.069 4.429 4.350 0.016 0.000 0.259 1009 E C 1.046 177.652 176.600 0.010 0.000 1.110 1009 E CA 0.293 56.698 56.400 0.008 0.000 0.929 1009 E CB 0.468 30.172 29.700 0.007 0.000 0.971 1009 E HN 0.188 nan 8.360 nan 0.000 0.438 1010 G N 1.707 110.512 108.800 0.009 0.000 2.535 1010 G HA2 -0.208 3.762 3.960 0.016 0.000 0.218 1010 G HA3 -0.208 3.762 3.960 0.016 0.000 0.218 1010 G C 0.201 175.108 174.900 0.012 0.000 1.122 1010 G CA 0.054 45.160 45.100 0.009 0.000 0.769 1010 G HN 0.346 nan 8.290 nan 0.000 0.549 1011 N N 0.212 118.920 118.700 0.014 0.000 2.356 1011 N HA 0.129 4.879 4.740 0.016 0.000 0.252 1011 N C -0.469 175.056 175.510 0.026 0.000 1.241 1011 N CA 0.365 53.426 53.050 0.018 0.000 0.861 1011 N CB 1.604 40.101 38.487 0.017 0.000 1.075 1011 N HN -0.080 nan 8.380 nan 0.000 0.461 1012 V N 1.366 121.298 119.914 0.028 0.000 2.357 1012 V HA 0.202 4.331 4.120 0.016 0.000 0.281 1012 V C 0.643 176.768 176.094 0.052 0.000 1.015 1012 V CA -0.854 61.468 62.300 0.038 0.000 0.827 1012 V CB 1.227 33.063 31.823 0.023 0.000 1.018 1012 V HN 0.735 nan 8.190 nan 0.000 0.432 1013 T N 2.675 117.279 114.554 0.084 0.000 2.902 1013 T HA 0.576 4.936 4.350 0.016 0.000 0.280 1013 T C -0.043 174.759 174.700 0.169 0.000 0.992 1013 T CA -0.001 62.160 62.100 0.101 0.000 1.015 1013 T CB 1.733 70.647 68.868 0.077 0.000 1.044 1013 T HN 0.606 nan 8.240 nan 0.000 0.520 1014 T N 1.714 116.357 114.554 0.148 0.000 2.893 1014 T HA 0.675 5.035 4.350 0.016 0.000 0.291 1014 T C -0.992 173.809 174.700 0.169 0.000 1.028 1014 T CA -0.435 61.760 62.100 0.158 0.000 0.995 1014 T CB 1.833 70.749 68.868 0.079 0.000 1.051 1014 T HN 0.846 nan 8.240 nan 0.000 0.470 1015 T N 1.710 116.389 114.554 0.207 0.000 2.853 1015 T HA 0.404 4.763 4.350 0.016 0.000 0.311 1015 T C -1.815 172.965 174.700 0.134 0.000 1.307 1015 T CA -0.613 61.585 62.100 0.164 0.000 1.019 1015 T CB 1.493 70.469 68.868 0.180 0.000 1.264 1015 T HN 0.542 nan 8.240 nan 0.000 0.497 1016 E N 2.793 123.053 120.200 0.099 0.000 2.102 1016 E HA 0.301 4.661 4.350 0.016 0.000 0.263 1016 E C -0.608 176.046 176.600 0.091 0.000 0.894 1016 E CA -0.637 55.816 56.400 0.088 0.000 0.746 1016 E CB 1.176 30.922 29.700 0.076 0.000 1.129 1016 E HN 0.452 nan 8.360 nan 0.000 0.416 1017 E N 3.655 123.908 120.200 0.088 0.000 2.204 1017 E HA 0.336 4.696 4.350 0.016 0.000 0.276 1017 E C -2.341 174.298 176.600 0.065 0.000 0.974 1017 E CA -2.201 54.251 56.400 0.085 0.000 0.815 1017 E CB 1.666 31.416 29.700 0.084 0.000 1.119 1017 E HN 0.236 nan 8.360 nan 0.000 0.393 1018 P HA 0.142 nan 4.420 nan 0.000 0.285 1018 P C -0.344 176.932 177.300 -0.039 0.000 1.259 1018 P CA -0.376 62.778 63.100 0.089 0.000 0.794 1018 P CB 0.922 32.814 31.700 0.320 0.000 0.940 1019 V N 4.850 124.558 119.914 -0.344 0.000 2.427 1019 V HA 0.280 4.410 4.120 0.016 0.000 0.286 1019 V C -0.255 175.587 176.094 -0.421 0.000 1.034 1019 V CA -0.342 61.749 62.300 -0.347 0.000 0.893 1019 V CB 0.436 31.925 31.823 -0.558 0.000 0.982 1019 V HN 0.433 nan 8.190 nan 0.000 0.452 1020 Y N 2.099 122.290 120.300 -0.180 0.000 2.409 1020 Y HA 0.614 5.173 4.550 0.015 0.000 0.339 1020 Y C 0.513 176.355 175.900 -0.097 0.000 1.033 1020 Y CA -0.171 57.860 58.100 -0.115 0.000 1.094 1020 Y CB 2.308 40.750 38.460 -0.030 0.000 1.210 1020 Y HN 0.602 nan 8.280 nan 0.000 0.456 1021 T N 2.075 116.661 114.554 0.053 0.000 2.906 1021 T HA 0.246 4.606 4.350 0.016 0.000 0.295 1021 T C -1.351 173.386 174.700 0.062 0.000 1.075 1021 T CA -0.829 61.290 62.100 0.032 0.000 1.005 1021 T CB 1.226 70.082 68.868 -0.019 0.000 1.136 1021 T HN 0.703 nan 8.240 nan 0.000 0.498 1022 E N 2.685 122.912 120.200 0.045 0.000 2.105 1022 E HA 0.495 4.854 4.350 0.016 0.000 0.285 1022 E C -1.013 175.604 176.600 0.028 0.000 1.055 1022 E CA -0.515 55.911 56.400 0.043 0.000 0.843 1022 E CB 0.457 30.175 29.700 0.031 0.000 1.067 1022 E HN 0.352 nan 8.360 nan 0.000 0.398 1023 V N 5.059 124.991 119.914 0.031 0.000 2.547 1023 V HA 0.222 4.351 4.120 0.016 0.000 0.299 1023 V C -0.025 176.069 176.094 0.001 0.000 1.040 1023 V CA -0.933 61.378 62.300 0.019 0.000 0.913 1023 V CB 1.804 33.643 31.823 0.027 0.000 0.992 1023 V HN 0.501 nan 8.190 nan 0.000 0.449 1024 V N 5.599 125.510 119.914 -0.005 0.000 2.530 1024 V HA 0.202 4.332 4.120 0.016 0.000 0.282 1024 V C 0.903 176.982 176.094 -0.024 0.000 1.048 1024 V CA 0.001 62.286 62.300 -0.025 0.000 0.997 1024 V CB 1.197 33.013 31.823 -0.011 0.000 0.987 1024 V HN 0.681 nan 8.190 nan 0.000 0.477 1025 I N 3.548 124.075 120.570 -0.072 0.000 3.172 1025 I HA 0.186 4.365 4.170 0.016 0.000 0.278 1025 I C 0.609 176.743 176.117 0.029 0.000 1.174 1025 I CA 0.913 62.189 61.300 -0.040 0.000 1.445 1025 I CB -0.610 37.349 38.000 -0.068 0.000 1.175 1025 I HN 0.972 nan 8.210 nan 0.000 0.447 1026 H N -1.022 118.055 119.070 0.011 0.000 3.094 1026 H HA 0.513 5.078 4.556 0.015 0.000 0.346 1026 H C -0.736 174.627 175.328 0.058 0.000 1.238 1026 H CA -0.917 55.149 56.048 0.030 0.000 1.209 1026 H CB 0.727 30.499 29.762 0.016 0.000 1.911 1026 H HN -0.169 nan 8.280 nan 0.000 0.540 1027 E N 1.418 121.755 120.200 0.229 0.000 2.376 1027 E HA 0.067 4.427 4.350 0.016 0.000 0.254 1027 E C 0.132 176.887 176.600 0.259 0.000 1.213 1027 E CA -0.523 55.974 56.400 0.162 0.000 0.945 1027 E CB 0.747 30.508 29.700 0.101 0.000 1.057 1027 E HN 0.841 nan 8.360 nan 0.000 0.479 1028 E N -0.127 120.148 120.200 0.126 0.000 2.436 1028 E HA 0.296 4.655 4.350 0.016 0.000 0.262 1028 E C 0.030 176.576 176.600 -0.091 0.000 1.063 1028 E CA -0.101 56.326 56.400 0.045 0.000 0.944 1028 E CB 0.505 30.192 29.700 -0.023 0.000 0.950 1028 E HN 0.511 nan 8.360 nan 0.000 0.444 1029 G N 1.275 109.750 108.800 -0.541 0.000 2.548 1029 G HA2 0.424 4.394 3.960 0.016 0.000 0.301 1029 G HA3 0.424 4.394 3.960 0.016 0.000 0.301 1029 G C -1.619 172.556 174.900 -1.207 0.000 1.349 1029 G CA -0.529 44.130 45.100 -0.734 0.000 0.792 1029 G HN 0.763 nan 8.290 nan 0.000 0.481 1030 E N -1.165 118.627 120.200 -0.680 0.000 2.446 1030 E HA 0.724 5.084 4.350 0.016 0.000 0.276 1030 E C -1.517 174.969 176.600 -0.191 0.000 0.969 1030 E CA -0.972 55.122 56.400 -0.511 0.000 0.800 1030 E CB 2.995 32.551 29.700 -0.239 0.000 1.341 1030 E HN 0.497 nan 8.360 nan 0.000 0.460 1031 E N 1.697 121.721 120.200 -0.294 0.000 2.354 1031 E HA 0.180 4.539 4.350 0.016 0.000 0.283 1031 E C -2.118 174.362 176.600 -0.201 0.000 0.938 1031 E CA -0.613 55.738 56.400 -0.081 0.000 0.777 1031 E CB 1.116 30.853 29.700 0.061 0.000 1.222 1031 E HN 0.634 nan 8.360 nan 0.000 0.423 1032 W N 2.185 123.533 121.300 0.079 0.000 2.469 1032 W HA 0.715 5.384 4.660 0.015 0.000 0.320 1032 W C 0.601 177.162 176.519 0.071 0.000 1.086 1032 W CA -0.108 57.310 57.345 0.121 0.000 1.211 1032 W CB 2.173 31.716 29.460 0.139 0.000 1.298 1032 W HN 0.663 nan 8.180 nan 0.000 0.525 1033 G N 0.519 109.520 108.800 0.335 0.000 2.766 1033 G HA2 0.723 4.692 3.960 0.016 0.000 0.288 1033 G HA3 0.723 4.692 3.960 0.016 0.000 0.288 1033 G C -1.541 173.491 174.900 0.220 0.000 1.408 1033 G CA -0.734 44.494 45.100 0.213 0.000 0.852 1033 G HN 0.857 nan 8.290 nan 0.000 0.487 1034 V N -2.752 117.256 119.914 0.157 0.000 3.114 1034 V HA 0.809 4.938 4.120 0.016 0.000 0.308 1034 V C -1.077 175.092 176.094 0.125 0.000 1.168 1034 V CA -1.487 60.902 62.300 0.149 0.000 1.015 1034 V CB 2.050 33.933 31.823 0.100 0.000 1.050 1034 V HN 0.767 nan 8.190 nan 0.000 0.433 1035 R N 2.961 123.540 120.500 0.131 0.000 2.233 1035 R HA 0.425 4.774 4.340 0.016 0.000 0.334 1035 R C -2.101 174.229 176.300 0.051 0.000 1.037 1035 R CA -1.605 54.563 56.100 0.113 0.000 0.920 1035 R CB 1.447 31.834 30.300 0.145 0.000 1.137 1035 R HN 0.568 nan 8.270 nan 0.000 0.492 1036 P HA -0.232 nan 4.420 nan 0.000 0.216 1036 P C 0.390 177.517 177.300 -0.288 0.000 1.154 1036 P CA 1.327 64.309 63.100 -0.197 0.000 0.865 1036 P CB 0.326 32.067 31.700 0.068 0.000 0.789 1037 D N -1.186 119.246 120.400 0.054 0.000 2.144 1037 D HA -0.100 4.550 4.640 0.016 0.000 0.199 1037 D C 2.240 178.574 176.300 0.057 0.000 0.984 1037 D CA 1.682 55.736 54.000 0.089 0.000 0.834 1037 D CB -1.123 39.757 40.800 0.133 0.000 0.955 1037 D HN 0.166 nan 8.370 nan 0.000 0.465 1038 G N 0.640 109.549 108.800 0.181 0.000 2.402 1038 G HA2 -0.193 3.777 3.960 0.016 0.000 0.216 1038 G HA3 -0.193 3.777 3.960 0.016 0.000 0.216 1038 G C 1.784 176.783 174.900 0.164 0.000 1.162 1038 G CA 0.270 45.541 45.100 0.286 0.000 0.777 1038 G HN 0.272 nan 8.290 nan 0.000 0.539 1039 I N -0.037 120.557 120.570 0.039 0.000 2.208 1039 I HA -0.143 4.037 4.170 0.016 0.000 0.245 1039 I C 2.200 178.373 176.117 0.095 0.000 1.097 1039 I CA 0.918 62.283 61.300 0.109 0.000 1.363 1039 I CB -0.239 37.697 38.000 -0.106 0.000 1.051 1039 I HN 0.060 nan 8.210 nan 0.000 0.413 1040 F N -0.396 119.639 119.950 0.142 0.000 2.558 1040 F HA -0.041 4.495 4.527 0.014 0.000 0.298 1040 F C 1.974 177.729 175.800 -0.075 0.000 1.119 1040 F CA 0.645 58.656 58.000 0.018 0.000 1.451 1040 F CB -0.826 38.107 39.000 -0.112 0.000 1.091 1040 F HN -0.054 nan 8.300 nan 0.000 0.563 1041 F N 0.255 120.301 119.950 0.159 0.000 2.187 1041 F HA 0.036 4.572 4.527 0.015 0.000 0.295 1041 F C 2.476 178.160 175.800 -0.193 0.000 1.091 1041 F CA 0.724 58.751 58.000 0.046 0.000 1.308 1041 F CB -1.236 37.833 39.000 0.115 0.000 1.030 1041 F HN -0.057 nan 8.300 nan 0.000 0.487 1042 A N -0.391 122.361 122.820 -0.114 0.000 1.930 1042 A HA -0.207 4.123 4.320 0.016 0.000 0.217 1042 A C 2.093 179.361 177.584 -0.527 0.000 1.175 1042 A CA 1.853 53.516 52.037 -0.624 0.000 0.627 1042 A CB -0.721 17.496 19.000 -1.305 0.000 0.815 1042 A HN 0.316 nan 8.150 nan 0.000 0.443 1043 E N 0.369 120.530 120.200 -0.066 0.000 2.031 1043 E HA -0.078 4.282 4.350 0.016 0.000 0.193 1043 E C 2.060 178.766 176.600 0.177 0.000 0.994 1043 E CA 1.688 58.272 56.400 0.305 0.000 0.800 1043 E CB -0.533 29.464 29.700 0.494 0.000 0.752 1043 E HN 0.448 nan 8.360 nan 0.000 0.447 1044 A N 0.829 123.699 122.820 0.084 0.000 1.948 1044 A HA -0.158 4.172 4.320 0.016 0.000 0.220 1044 A C 2.416 179.975 177.584 -0.041 0.000 1.177 1044 A CA 2.415 54.477 52.037 0.041 0.000 0.636 1044 A CB -1.111 17.930 19.000 0.069 0.000 0.815 1044 A HN 0.410 nan 8.150 nan 0.000 0.449 1045 A N -1.261 121.425 122.820 -0.223 0.000 1.841 1045 A HA -0.064 4.265 4.320 0.016 0.000 0.214 1045 A C 2.105 179.625 177.584 -0.107 0.000 1.195 1045 A CA 1.659 53.491 52.037 -0.342 0.000 0.611 1045 A CB -1.106 17.224 19.000 -1.115 0.000 0.835 1045 A HN 0.750 nan 8.150 nan 0.000 0.443 1046 Y N 0.610 120.814 120.300 -0.161 0.000 2.002 1046 Y HA -0.361 4.198 4.550 0.016 0.000 0.268 1046 Y C 2.578 178.502 175.900 0.039 0.000 1.177 1046 Y CA 2.692 60.805 58.100 0.022 0.000 1.111 1046 Y CB -0.655 37.914 38.460 0.183 0.000 0.952 1046 Y HN 0.447 nan 8.280 nan 0.000 0.491 1047 Q N -0.412 119.445 119.800 0.094 0.000 2.234 1047 Q HA -0.208 4.142 4.340 0.016 0.000 0.206 1047 Q C 2.334 178.292 176.000 -0.071 0.000 0.980 1047 Q CA 1.450 57.239 55.803 -0.022 0.000 0.869 1047 Q CB -0.163 28.632 28.738 0.095 0.000 0.912 1047 Q HN 0.543 nan 8.270 nan 0.000 0.436 1048 R N -0.038 120.434 120.500 -0.047 0.000 2.090 1048 R HA -0.038 4.312 4.340 0.016 0.000 0.228 1048 R C 2.246 178.513 176.300 -0.056 0.000 1.110 1048 R CA 0.655 56.731 56.100 -0.040 0.000 0.973 1048 R CB -0.106 30.181 30.300 -0.022 0.000 0.869 1048 R HN 0.137 nan 8.270 nan 0.000 0.440 1049 R N 1.262 121.715 120.500 -0.079 0.000 2.081 1049 R HA -0.108 4.242 4.340 0.016 0.000 0.235 1049 R C 1.936 178.173 176.300 -0.104 0.000 1.131 1049 R CA 1.439 57.496 56.100 -0.072 0.000 0.960 1049 R CB 0.084 30.348 30.300 -0.060 0.000 0.856 1049 R HN 0.058 nan 8.270 nan 0.000 0.436 1050 K N 0.120 120.409 120.400 -0.184 0.000 2.026 1050 K HA -0.148 4.182 4.320 0.016 0.000 0.208 1050 K C 2.077 178.622 176.600 -0.091 0.000 1.048 1050 K CA 1.261 57.447 56.287 -0.169 0.000 0.929 1050 K CB -0.150 32.196 32.500 -0.256 0.000 0.713 1050 K HN 0.100 nan 8.250 nan 0.000 0.439 1051 L N 1.557 122.735 121.223 -0.075 0.000 2.131 1051 L HA -0.158 4.192 4.340 0.016 0.000 0.210 1051 L C 2.030 178.881 176.870 -0.032 0.000 1.092 1051 L CA 1.566 56.379 54.840 -0.044 0.000 0.759 1051 L CB -0.335 41.704 42.059 -0.033 0.000 0.903 1051 L HN 0.185 nan 8.230 nan 0.000 0.435 1052 E N -0.708 119.473 120.200 -0.032 0.000 2.106 1052 E HA -0.194 4.165 4.350 0.016 0.000 0.192 1052 E C 2.321 178.910 176.600 -0.018 0.000 0.984 1052 E CA 0.855 57.243 56.400 -0.020 0.000 0.806 1052 E CB -0.055 29.636 29.700 -0.014 0.000 0.750 1052 E HN 0.450 nan 8.360 nan 0.000 0.458 1053 R N 0.341 120.826 120.500 -0.025 0.000 2.115 1053 R HA -0.054 4.296 4.340 0.016 0.000 0.226 1053 R C 2.327 178.616 176.300 -0.017 0.000 1.100 1053 R CA 0.693 56.781 56.100 -0.019 0.000 0.980 1053 R CB -0.091 30.194 30.300 -0.025 0.000 0.875 1053 R HN 0.150 nan 8.270 nan 0.000 0.445 1054 I N 1.169 121.725 120.570 -0.023 0.000 2.179 1054 I HA -0.227 3.952 4.170 0.016 0.000 0.242 1054 I C 1.916 178.025 176.117 -0.013 0.000 1.088 1054 I CA 1.583 62.872 61.300 -0.018 0.000 1.357 1054 I CB -0.853 37.134 38.000 -0.021 0.000 1.051 1054 I HN 0.147 nan 8.210 nan 0.000 0.409 1055 E N 1.011 121.203 120.200 -0.013 0.000 2.058 1055 E HA -0.191 4.169 4.350 0.016 0.000 0.194 1055 E C 2.307 178.903 176.600 -0.006 0.000 0.997 1055 E CA 1.774 58.169 56.400 -0.008 0.000 0.801 1055 E CB -0.255 29.441 29.700 -0.008 0.000 0.746 1055 E HN 0.492 nan 8.360 nan 0.000 0.450 1056 A N 1.337 124.154 122.820 -0.006 0.000 1.842 1056 A HA -0.284 4.046 4.320 0.016 0.000 0.217 1056 A C 2.007 179.589 177.584 -0.003 0.000 1.206 1056 A CA 1.968 54.003 52.037 -0.003 0.000 0.630 1056 A CB -0.605 18.394 19.000 -0.002 0.000 0.839 1056 A HN 0.087 nan 8.150 nan 0.000 0.447 1057 R N -0.667 119.830 120.500 -0.004 0.000 2.168 1057 R HA -0.215 4.134 4.340 0.016 0.000 0.242 1057 R C 2.132 178.431 176.300 -0.003 0.000 1.123 1057 R CA 1.750 57.848 56.100 -0.003 0.000 0.928 1057 R CB -1.507 28.791 30.300 -0.004 0.000 0.873 1057 R HN 0.535 nan 8.270 nan 0.000 0.434 1058 L N 0.932 122.152 121.223 -0.004 0.000 1.978 1058 L HA -0.249 4.100 4.340 0.016 0.000 0.218 1058 L C 2.527 179.396 176.870 -0.002 0.000 1.075 1058 L CA 2.051 56.889 54.840 -0.003 0.000 0.767 1058 L CB -1.156 40.900 42.059 -0.004 0.000 0.890 1058 L HN 0.265 nan 8.230 nan 0.000 0.434 1059 S N -0.019 115.679 115.700 -0.002 0.000 2.389 1059 S HA -0.217 4.262 4.470 0.016 0.000 0.231 1059 S C 1.571 176.170 174.600 -0.001 0.000 1.052 1059 S CA 1.399 59.599 58.200 -0.001 0.000 1.053 1059 S CB -0.403 62.796 63.200 -0.001 0.000 0.886 1059 S HN 0.547 nan 8.310 nan 0.000 0.456 1060 A N 0.379 123.199 122.820 -0.000 0.000 2.416 1060 A HA 0.351 4.681 4.320 0.016 0.000 0.252 1060 A C 0.830 178.414 177.584 0.000 0.000 1.353 1060 A CA 0.182 52.219 52.037 0.000 0.000 0.996 1060 A CB -0.310 18.690 19.000 0.001 0.000 0.961 1060 A HN 0.329 nan 8.150 nan 0.000 0.523 1061 L N -1.776 119.447 121.223 -0.000 0.000 3.039 1061 L HA 0.231 4.581 4.340 0.016 0.000 0.269 1061 L C 1.650 178.520 176.870 -0.001 0.000 1.169 1061 L CA 0.845 55.685 54.840 -0.001 0.000 0.986 1061 L CB -0.094 41.965 42.059 -0.001 0.000 1.377 1061 L HN 0.504 nan 8.230 nan 0.000 0.575 1062 E N -0.093 120.107 120.200 -0.000 0.000 2.415 1062 E HA 0.031 4.390 4.350 0.016 0.000 0.197 1062 E C 0.823 177.423 176.600 -0.000 0.000 1.007 1062 E CA 0.374 56.774 56.400 -0.000 0.000 0.890 1062 E CB 0.438 30.137 29.700 -0.001 0.000 0.891 1062 E HN 0.235 nan 8.360 nan 0.000 0.496 1063 Q N 0.000 119.800 119.800 0.000 0.000 2.315 1063 Q HA 0.000 4.350 4.340 0.016 0.000 0.214 1063 Q CA 0.000 55.803 55.803 0.001 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