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 3ewh_1_A DATA FIRST_RESID 815 DATA SEQUENCE EHAERLPYDA SKWEFPRDRL KLGKPLGRGA FGQVIEADAF GIDXXXTCRT DATA SEQUENCE VAVKMLKEGA THSEHRALMS ELKILIHIGH HLNVVNLLGA CTKPGGPLMV DATA SEQUENCE ITEFCKFGNL STYLRSKRNE FVPYKXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXVAPED LYKDFLTLEH LICYSFQVAK DATA SEQUENCE GMEFLASRKC IHRDLAARNI LLSEKNVVKI CDFGLARXXX XDPDYVRXXX DATA SEQUENCE XXLPLKWMAP ETIFDRVYTI QSDVWSFGVL LWEIFSLGAS PYPGVKIDEE DATA SEQUENCE FCRRLKEGTR MRAPDYTTPE MYQTMLDCWH GEPSQRPTFS ELVEHLGNLL DATA SEQUENCE QANAQQDRHH HH 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 815 E HA 0.000 nan 4.350 nan 0.000 0.291 815 E C 0.000 176.592 176.600 -0.014 0.000 1.382 815 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 815 E CB 0.000 29.605 29.700 -0.158 0.000 0.812 816 H N -0.842 118.195 119.070 -0.055 0.000 2.713 816 H HA -0.185 4.594 4.556 0.372 0.000 0.311 816 H C 0.985 176.276 175.328 -0.062 0.000 1.175 816 H CA 0.833 56.851 56.048 -0.051 0.000 1.143 816 H CB -1.479 28.263 29.762 -0.034 0.000 1.434 816 H HN 0.684 nan 8.280 nan 0.000 0.418 817 A N 0.905 123.714 122.820 -0.019 0.000 2.024 817 A HA -0.228 4.315 4.320 0.372 0.000 0.220 817 A C 2.298 179.865 177.584 -0.029 0.000 1.164 817 A CA 1.639 53.647 52.037 -0.048 0.000 0.643 817 A CB -0.163 18.780 19.000 -0.096 0.000 0.806 817 A HN 0.656 nan 8.150 nan 0.000 0.451 818 E N 0.713 120.900 120.200 -0.021 0.000 2.331 818 E HA -0.220 4.354 4.350 0.372 0.000 0.199 818 E C 1.515 178.105 176.600 -0.018 0.000 1.008 818 E CA 1.163 57.541 56.400 -0.036 0.000 0.843 818 E CB -0.438 29.231 29.700 -0.051 0.000 0.761 818 E HN 0.699 nan 8.360 nan 0.000 0.507 819 R N 0.344 120.851 120.500 0.011 0.000 2.310 819 R HA 0.273 4.836 4.340 0.372 0.000 0.202 819 R C 0.707 177.021 176.300 0.023 0.000 0.933 819 R CA -0.197 55.910 56.100 0.011 0.000 1.054 819 R CB 0.031 30.335 30.300 0.006 0.000 0.985 819 R HN 0.138 nan 8.270 nan 0.000 0.489 820 L N 2.422 123.663 121.223 0.028 0.000 2.461 820 L HA 0.127 4.690 4.340 0.372 0.000 0.272 820 L C -1.933 174.993 176.870 0.092 0.000 1.197 820 L CA -1.891 52.981 54.840 0.054 0.000 0.836 820 L CB 0.132 42.224 42.059 0.054 0.000 1.105 820 L HN -0.212 nan 8.230 nan 0.000 0.477 821 P HA -0.072 nan 4.420 nan 0.000 0.265 821 P C -1.325 176.102 177.300 0.212 0.000 1.193 821 P CA 0.240 63.420 63.100 0.134 0.000 0.765 821 P CB 0.165 31.927 31.700 0.103 0.000 0.823 822 Y N 2.624 122.974 120.300 0.083 0.000 2.334 822 Y HA 0.272 5.044 4.550 0.371 0.000 0.336 822 Y C -0.130 175.869 175.900 0.164 0.000 0.960 822 Y CA -1.235 56.938 58.100 0.122 0.000 1.164 822 Y CB 0.706 39.219 38.460 0.087 0.000 1.155 822 Y HN 0.241 nan 8.280 nan 0.000 0.478 823 D N 5.294 125.612 120.400 -0.137 0.000 2.470 823 D HA 0.209 5.072 4.640 0.372 0.000 0.226 823 D C 0.875 176.902 176.300 -0.454 0.000 1.196 823 D CA 0.500 54.391 54.000 -0.181 0.000 0.979 823 D CB 0.758 41.526 40.800 -0.053 0.000 1.059 823 D HN 0.778 nan 8.370 nan 0.000 0.515 824 A N 2.765 125.304 122.820 -0.468 0.000 1.972 824 A HA -0.172 4.371 4.320 0.372 0.000 0.219 824 A C 2.225 179.721 177.584 -0.146 0.000 1.169 824 A CA 1.713 53.540 52.037 -0.349 0.000 0.635 824 A CB -0.462 18.530 19.000 -0.013 0.000 0.810 824 A HN 0.582 nan 8.150 nan 0.000 0.446 825 S N -0.110 115.511 115.700 -0.132 0.000 2.399 825 S HA -0.215 4.479 4.470 0.372 0.000 0.231 825 S C 1.919 176.422 174.600 -0.162 0.000 1.022 825 S CA 1.669 59.806 58.200 -0.105 0.000 0.983 825 S CB -0.281 62.865 63.200 -0.090 0.000 0.803 825 S HN 0.645 nan 8.310 nan 0.000 0.480 826 K N -0.309 119.920 120.400 -0.286 0.000 2.044 826 K HA 0.045 4.588 4.320 0.372 0.000 0.204 826 K C 1.573 177.873 176.600 -0.500 0.000 1.049 826 K CA 1.135 57.115 56.287 -0.511 0.000 0.945 826 K CB -0.169 31.837 32.500 -0.823 0.000 0.724 826 K HN 0.591 nan 8.250 nan 0.000 0.440 827 W N 0.870 122.109 121.300 -0.102 0.000 2.735 827 W HA 0.192 5.074 4.660 0.370 0.000 0.264 827 W C 0.176 176.780 176.519 0.142 0.000 1.233 827 W CA -0.774 56.577 57.345 0.011 0.000 1.408 827 W CB 0.361 29.837 29.460 0.028 0.000 1.038 827 W HN -0.021 nan 8.180 nan 0.000 0.603 828 E N 1.309 121.706 120.200 0.328 0.000 2.366 828 E HA 0.098 4.671 4.350 0.372 0.000 0.266 828 E C -1.218 175.578 176.600 0.326 0.000 1.015 828 E CA -0.030 56.583 56.400 0.355 0.000 0.906 828 E CB 0.120 29.985 29.700 0.274 0.000 0.979 828 E HN -0.068 nan 8.360 nan 0.000 0.443 829 F N 5.816 125.861 119.950 0.159 0.000 2.520 829 F HA 0.518 5.269 4.527 0.374 0.000 0.322 829 F C -2.287 173.571 175.800 0.096 0.000 1.103 829 F CA -2.769 55.299 58.000 0.113 0.000 0.926 829 F CB 1.623 40.693 39.000 0.116 0.000 1.154 829 F HN 0.394 nan 8.300 nan 0.000 0.453 830 P HA 0.245 nan 4.420 nan 0.000 0.271 830 P C 0.157 177.306 177.300 -0.250 0.000 1.220 830 P CA -0.013 62.877 63.100 -0.350 0.000 0.768 830 P CB 0.736 32.202 31.700 -0.391 0.000 0.848 831 R N 2.331 122.803 120.500 -0.046 0.000 2.127 831 R HA -0.147 4.416 4.340 0.372 0.000 0.238 831 R C 1.196 177.510 176.300 0.023 0.000 1.134 831 R CA 1.732 57.855 56.100 0.039 0.000 0.975 831 R CB -0.460 29.866 30.300 0.044 0.000 0.865 831 R HN 0.614 nan 8.270 nan 0.000 0.447 832 D N -0.060 120.319 120.400 -0.035 0.000 2.363 832 D HA -0.106 4.757 4.640 0.372 0.000 0.226 832 D C 1.103 177.386 176.300 -0.028 0.000 1.020 832 D CA 0.488 54.471 54.000 -0.027 0.000 0.892 832 D CB -0.016 40.758 40.800 -0.044 0.000 0.900 832 D HN 0.000 nan 8.370 nan 0.000 0.531 833 R N -0.011 120.462 120.500 -0.045 0.000 2.427 833 R HA 0.316 4.879 4.340 0.372 0.000 0.262 833 R C -0.075 176.471 176.300 0.410 0.000 0.943 833 R CA -0.197 55.944 56.100 0.068 0.000 1.081 833 R CB 0.525 30.693 30.300 -0.219 0.000 1.166 833 R HN 0.249 nan 8.270 nan 0.000 0.534 834 L N 1.133 122.547 121.223 0.317 0.000 2.322 834 L HA 0.390 4.953 4.340 0.372 0.000 0.281 834 L C -0.014 176.998 176.870 0.237 0.000 1.014 834 L CA -0.535 54.503 54.840 0.330 0.000 0.815 834 L CB 1.959 44.175 42.059 0.263 0.000 1.247 834 L HN -0.293 nan 8.230 nan 0.000 0.421 835 K N 4.804 125.363 120.400 0.265 0.000 2.292 835 K HA 0.481 5.024 4.320 0.372 0.000 0.270 835 K C -0.946 175.715 176.600 0.101 0.000 1.062 835 K CA -0.426 55.971 56.287 0.182 0.000 0.916 835 K CB 1.145 33.800 32.500 0.258 0.000 1.166 835 K HN 0.454 nan 8.250 nan 0.000 0.458 836 L N 2.317 123.583 121.223 0.071 0.000 2.331 836 L HA 0.324 4.887 4.340 0.372 0.000 0.278 836 L C 0.949 177.831 176.870 0.019 0.000 1.106 836 L CA -0.235 54.630 54.840 0.042 0.000 0.824 836 L CB 0.890 42.975 42.059 0.043 0.000 1.142 836 L HN 0.758 nan 8.230 nan 0.000 0.443 837 G N 2.397 111.195 108.800 -0.004 0.000 3.211 837 G HA2 0.355 4.538 3.960 0.372 0.000 0.167 837 G HA3 0.355 4.538 3.960 0.372 0.000 0.167 837 G C -0.930 173.962 174.900 -0.013 0.000 1.212 837 G CA -0.709 44.380 45.100 -0.020 0.000 0.928 837 G HN 0.630 nan 8.290 nan 0.000 0.607 838 K N 1.172 121.557 120.400 -0.024 0.000 2.414 838 K HA 0.283 4.826 4.320 0.372 0.000 0.272 838 K C -2.427 174.184 176.600 0.017 0.000 0.993 838 K CA -0.831 55.455 56.287 -0.002 0.000 0.964 838 K CB 0.900 33.399 32.500 -0.002 0.000 0.925 838 K HN 0.126 nan 8.250 nan 0.000 0.487 839 P HA -0.017 nan 4.420 nan 0.000 0.268 839 P C -0.163 177.177 177.300 0.066 0.000 1.205 839 P CA -0.060 63.068 63.100 0.046 0.000 0.771 839 P CB 0.704 32.424 31.700 0.034 0.000 0.858 840 L N 0.960 122.241 121.223 0.097 0.000 2.575 840 L HA 0.428 4.991 4.340 0.372 0.000 0.228 840 L C 1.202 178.140 176.870 0.114 0.000 1.075 840 L CA 0.458 55.375 54.840 0.129 0.000 0.867 840 L CB 0.146 42.322 42.059 0.194 0.000 1.097 840 L HN 0.602 nan 8.230 nan 0.000 0.485 841 G N 0.053 108.920 108.800 0.111 0.000 2.377 841 G HA2 0.365 4.548 3.960 0.372 0.000 0.297 841 G HA3 0.365 4.548 3.960 0.372 0.000 0.297 841 G C -1.995 172.960 174.900 0.092 0.000 1.547 841 G CA -0.712 44.445 45.100 0.095 0.000 0.833 841 G HN -0.098 nan 8.290 nan 0.000 0.583 842 R N -0.220 120.286 120.500 0.009 0.000 2.686 842 R HA 0.771 5.335 4.340 0.372 0.000 0.286 842 R C 0.156 176.291 176.300 -0.274 0.000 0.969 842 R CA -0.035 55.990 56.100 -0.125 0.000 0.898 842 R CB 2.003 32.230 30.300 -0.123 0.000 1.183 842 R HN 1.106 nan 8.270 nan 0.000 0.456 843 G N 0.134 108.454 108.800 -0.801 0.000 3.105 843 G HA2 0.477 4.660 3.960 0.372 0.000 0.277 843 G HA3 0.477 4.660 3.960 0.372 0.000 0.277 843 G C 0.057 174.432 174.900 -0.876 0.000 1.375 843 G CA -0.094 44.465 45.100 -0.903 0.000 0.962 843 G HN 0.646 nan 8.290 nan 0.000 0.541 844 A N -0.799 121.721 122.820 -0.499 0.000 2.019 844 A HA 0.082 4.625 4.320 0.372 0.000 0.219 844 A C 2.014 179.461 177.584 -0.228 0.000 1.164 844 A CA 2.161 54.042 52.037 -0.260 0.000 0.644 844 A CB -0.849 18.099 19.000 -0.087 0.000 0.805 844 A HN 0.994 nan 8.150 nan 0.000 0.449 845 F N -1.942 117.991 119.950 -0.027 0.000 2.293 845 F HA 0.389 5.139 4.527 0.371 0.000 0.300 845 F C 1.275 177.055 175.800 -0.033 0.000 1.086 845 F CA 0.337 58.318 58.000 -0.032 0.000 1.375 845 F CB -0.660 38.321 39.000 -0.032 0.000 1.045 845 F HN 0.457 nan 8.300 nan 0.000 0.516 846 G N 0.526 109.120 108.800 -0.343 0.000 2.286 846 G HA2 0.226 4.409 3.960 0.372 0.000 0.118 846 G HA3 0.226 4.409 3.960 0.372 0.000 0.118 846 G C -1.525 173.242 174.900 -0.221 0.000 1.267 846 G CA -0.308 44.727 45.100 -0.109 0.000 1.171 846 G HN 0.689 nan 8.290 nan 0.000 0.465 847 Q N -1.071 118.810 119.800 0.135 0.000 2.501 847 Q HA 0.752 5.315 4.340 0.372 0.000 0.288 847 Q C -1.578 174.618 176.000 0.327 0.000 1.051 847 Q CA -1.067 54.842 55.803 0.176 0.000 0.788 847 Q CB 2.673 31.445 28.738 0.055 0.000 1.469 847 Q HN 0.786 nan 8.270 nan 0.000 0.416 848 V N 2.685 122.769 119.914 0.283 0.000 2.417 848 V HA 0.571 4.914 4.120 0.372 0.000 0.291 848 V C -0.093 176.088 176.094 0.144 0.000 1.024 848 V CA -0.565 61.862 62.300 0.211 0.000 0.861 848 V CB 1.010 32.972 31.823 0.233 0.000 0.985 848 V HN 0.759 nan 8.190 nan 0.000 0.436 849 I N 0.543 121.178 120.570 0.107 0.000 2.689 849 I HA 0.695 5.088 4.170 0.372 0.000 0.299 849 I C -0.234 175.914 176.117 0.051 0.000 1.059 849 I CA -0.816 60.528 61.300 0.074 0.000 1.055 849 I CB 2.067 40.099 38.000 0.053 0.000 1.243 849 I HN 0.607 nan 8.210 nan 0.000 0.425 850 E N 3.294 123.500 120.200 0.010 0.000 2.373 850 E HA 0.595 5.168 4.350 0.372 0.000 0.267 850 E C -0.797 175.748 176.600 -0.092 0.000 1.032 850 E CA -0.345 55.998 56.400 -0.095 0.000 0.889 850 E CB 1.087 30.650 29.700 -0.228 0.000 0.984 850 E HN 0.858 nan 8.360 nan 0.000 0.425 851 A N 3.990 126.738 122.820 -0.120 0.000 2.587 851 A HA 0.416 4.959 4.320 0.372 0.000 0.293 851 A C -1.626 175.885 177.584 -0.121 0.000 1.087 851 A CA -0.910 51.084 52.037 -0.070 0.000 0.692 851 A CB 1.610 20.612 19.000 0.004 0.000 1.291 851 A HN 0.630 nan 8.150 nan 0.000 0.407 852 D N 1.049 121.401 120.400 -0.079 0.000 2.233 852 D HA 0.597 5.460 4.640 0.372 0.000 0.240 852 D C -0.168 176.030 176.300 -0.171 0.000 1.074 852 D CA 0.401 54.286 54.000 -0.191 0.000 0.838 852 D CB 1.801 42.475 40.800 -0.210 0.000 1.124 852 D HN 0.776 nan 8.370 nan 0.000 0.475 853 A N 2.514 125.160 122.820 -0.290 0.000 2.330 853 A HA 0.650 5.193 4.320 0.372 0.000 0.327 853 A C -0.983 176.453 177.584 -0.246 0.000 1.155 853 A CA -0.653 51.322 52.037 -0.103 0.000 0.803 853 A CB 0.385 19.215 19.000 -0.284 0.000 1.208 853 A HN 0.446 nan 8.150 nan 0.000 0.477 854 F N 1.661 121.786 119.950 0.292 0.000 2.361 854 F HA 0.532 5.284 4.527 0.374 0.000 0.364 854 F C 1.246 177.225 175.800 0.297 0.000 1.117 854 F CA 0.577 58.703 58.000 0.210 0.000 1.071 854 F CB 1.750 40.828 39.000 0.131 0.000 1.188 854 F HN 0.990 nan 8.300 nan 0.000 0.464 855 G N 2.963 111.941 108.800 0.297 0.000 2.149 855 G HA2 -0.308 3.875 3.960 0.372 0.000 0.235 855 G HA3 -0.308 3.875 3.960 0.372 0.000 0.235 855 G C 0.851 175.940 174.900 0.315 0.000 1.018 855 G CA 0.282 45.539 45.100 0.262 0.000 0.728 855 G HN 0.746 nan 8.290 nan 0.000 0.508 856 I N -0.182 120.479 120.570 0.152 0.000 2.546 856 I HA 0.050 4.443 4.170 0.372 0.000 0.255 856 I C 1.206 177.304 176.117 -0.032 0.000 1.163 856 I CA 0.651 61.898 61.300 -0.089 0.000 1.457 856 I CB 0.004 37.652 38.000 -0.587 0.000 1.092 856 I HN 0.209 nan 8.210 nan 0.000 0.434 862 C N 1.364 120.607 119.300 -0.095 0.000 2.355 862 C HA 0.911 5.595 4.460 0.372 0.000 0.332 862 C C -0.039 174.791 174.990 -0.265 0.000 1.255 862 C CA -0.330 58.474 59.018 -0.357 0.000 1.792 862 C CB 0.407 27.899 27.740 -0.412 0.000 2.300 862 C HN 1.134 nan 8.230 nan 0.000 0.515 863 R N 3.561 123.869 120.500 -0.320 0.000 2.574 863 R HA 0.469 5.032 4.340 0.372 0.000 0.288 863 R C -0.819 175.352 176.300 -0.215 0.000 1.004 863 R CA -0.194 55.785 56.100 -0.202 0.000 0.895 863 R CB 1.716 31.927 30.300 -0.149 0.000 1.191 863 R HN 0.798 nan 8.270 nan 0.000 0.444 864 T N 3.665 118.129 114.554 -0.151 0.000 2.869 864 T HA 0.376 4.949 4.350 0.372 0.000 0.295 864 T C -0.074 174.589 174.700 -0.062 0.000 0.987 864 T CA -0.359 61.641 62.100 -0.168 0.000 1.109 864 T CB 0.989 69.718 68.868 -0.233 0.000 0.932 864 T HN 0.432 nan 8.240 nan 0.000 0.518 865 V N -0.459 119.403 119.914 -0.087 0.000 3.160 865 V HA 1.013 5.356 4.120 0.372 0.000 0.310 865 V C -0.766 175.363 176.094 0.058 0.000 1.181 865 V CA -1.646 60.660 62.300 0.011 0.000 1.047 865 V CB 1.732 33.517 31.823 -0.064 0.000 1.068 865 V HN 0.994 nan 8.190 nan 0.000 0.441 866 A N 1.274 124.166 122.820 0.120 0.000 2.303 866 A HA 0.856 5.399 4.320 0.372 0.000 0.320 866 A C -0.744 176.874 177.584 0.056 0.000 1.192 866 A CA -0.651 51.465 52.037 0.131 0.000 0.821 866 A CB 1.424 20.542 19.000 0.197 0.000 1.188 866 A HN 1.409 nan 8.150 nan 0.000 0.492 867 V N 3.133 123.079 119.914 0.052 0.000 2.378 867 V HA 0.339 4.682 4.120 0.372 0.000 0.288 867 V C 0.176 176.296 176.094 0.043 0.000 1.016 867 V CA -0.657 61.664 62.300 0.036 0.000 0.840 867 V CB 1.369 33.219 31.823 0.045 0.000 0.994 867 V HN 0.900 nan 8.190 nan 0.000 0.431 868 K N 6.977 127.375 120.400 -0.003 0.000 2.262 868 K HA 0.624 5.167 4.320 0.372 0.000 0.282 868 K C -0.418 176.185 176.600 0.006 0.000 1.066 868 K CA -0.409 55.863 56.287 -0.024 0.000 0.901 868 K CB 0.616 32.984 32.500 -0.220 0.000 1.089 868 K HN 0.809 nan 8.250 nan 0.000 0.476 869 M N 4.120 123.777 119.600 0.096 0.000 2.311 869 M HA 0.312 5.015 4.480 0.372 0.000 0.325 869 M C -0.823 175.547 176.300 0.118 0.000 1.061 869 M CA -1.309 54.037 55.300 0.077 0.000 0.957 869 M CB 1.503 34.140 32.600 0.062 0.000 1.646 869 M HN 0.382 nan 8.290 nan 0.000 0.434 870 L N 4.522 125.772 121.223 0.045 0.000 2.455 870 L HA 0.198 4.761 4.340 0.372 0.000 0.272 870 L C 0.339 177.213 176.870 0.005 0.000 1.174 870 L CA 0.584 55.439 54.840 0.025 0.000 0.869 870 L CB 0.536 42.528 42.059 -0.112 0.000 1.130 870 L HN 0.787 nan 8.230 nan 0.000 0.474 871 K N 3.826 124.236 120.400 0.016 0.000 2.319 871 K HA 0.137 4.680 4.320 0.372 0.000 0.265 871 K C -0.375 176.207 176.600 -0.031 0.000 1.000 871 K CA -0.366 55.915 56.287 -0.011 0.000 0.943 871 K CB 0.366 32.850 32.500 -0.026 0.000 0.950 871 K HN 0.574 nan 8.250 nan 0.000 0.485 872 E N 0.262 120.448 120.200 -0.024 0.000 2.398 872 E HA 0.069 4.642 4.350 0.372 0.000 0.263 872 E C 0.603 177.192 176.600 -0.018 0.000 1.046 872 E CA 0.667 57.053 56.400 -0.023 0.000 0.908 872 E CB 0.443 30.135 29.700 -0.014 0.000 0.963 872 E HN 0.878 nan 8.360 nan 0.000 0.431 873 G N 1.623 110.415 108.800 -0.012 0.000 2.160 873 G HA2 -0.297 3.886 3.960 0.372 0.000 0.251 873 G HA3 -0.297 3.886 3.960 0.372 0.000 0.251 873 G C 0.302 175.203 174.900 0.003 0.000 1.008 873 G CA 0.069 45.169 45.100 -0.001 0.000 0.724 873 G HN 0.738 nan 8.290 nan 0.000 0.514 874 A N 0.158 122.975 122.820 -0.006 0.000 2.425 874 A HA 0.703 5.247 4.320 0.372 0.000 0.242 874 A C 1.199 178.808 177.584 0.043 0.000 1.077 874 A CA 1.034 53.075 52.037 0.005 0.000 0.781 874 A CB 0.201 19.188 19.000 -0.022 0.000 1.020 874 A HN 1.856 nan 8.150 nan 0.000 0.494 875 T N -1.108 113.478 114.554 0.053 0.000 2.828 875 T HA 0.204 4.777 4.350 0.372 0.000 0.290 875 T C 1.050 175.828 174.700 0.130 0.000 1.019 875 T CA 0.777 62.928 62.100 0.086 0.000 1.031 875 T CB 0.333 69.243 68.868 0.069 0.000 1.001 875 T HN 0.788 nan 8.240 nan 0.000 0.531 876 H N 1.158 120.268 119.070 0.067 0.000 2.319 876 H HA -0.128 4.652 4.556 0.373 0.000 0.299 876 H C 2.287 177.653 175.328 0.063 0.000 1.092 876 H CA 2.857 58.946 56.048 0.067 0.000 1.302 876 H CB -0.518 29.263 29.762 0.031 0.000 1.373 876 H HN 0.724 nan 8.280 nan 0.000 0.497 877 S N -0.141 115.562 115.700 0.005 0.000 2.368 877 S HA -0.198 4.495 4.470 0.372 0.000 0.225 877 S C 2.019 176.588 174.600 -0.052 0.000 1.030 877 S CA 1.349 59.519 58.200 -0.050 0.000 0.999 877 S CB -0.303 62.914 63.200 0.030 0.000 0.844 877 S HN 0.659 nan 8.310 nan 0.000 0.459 878 E N 0.614 120.817 120.200 0.005 0.000 2.051 878 E HA -0.193 4.380 4.350 0.372 0.000 0.192 878 E C 2.079 178.711 176.600 0.053 0.000 0.991 878 E CA 1.414 57.833 56.400 0.032 0.000 0.799 878 E CB -0.364 29.361 29.700 0.043 0.000 0.748 878 E HN 0.811 nan 8.360 nan 0.000 0.449 879 H N 0.545 119.569 119.070 -0.077 0.000 2.321 879 H HA -0.107 4.672 4.556 0.372 0.000 0.300 879 H C 2.429 177.670 175.328 -0.145 0.000 1.087 879 H CA 1.487 57.480 56.048 -0.091 0.000 1.319 879 H CB 0.184 29.897 29.762 -0.081 0.000 1.379 879 H HN -0.055 nan 8.280 nan 0.000 0.501 880 R N 0.584 120.991 120.500 -0.155 0.000 2.091 880 R HA -0.167 4.396 4.340 0.372 0.000 0.238 880 R C 2.387 178.618 176.300 -0.114 0.000 1.136 880 R CA 1.329 57.291 56.100 -0.230 0.000 0.959 880 R CB -0.407 29.681 30.300 -0.354 0.000 0.856 880 R HN 0.382 nan 8.270 nan 0.000 0.437 881 A N 1.200 123.972 122.820 -0.080 0.000 1.883 881 A HA -0.176 4.367 4.320 0.372 0.000 0.217 881 A C 2.064 179.609 177.584 -0.065 0.000 1.186 881 A CA 1.355 53.353 52.037 -0.065 0.000 0.624 881 A CB -0.617 18.361 19.000 -0.036 0.000 0.822 881 A HN 0.400 nan 8.150 nan 0.000 0.444 882 L N -1.377 119.826 121.223 -0.035 0.000 2.093 882 L HA -0.078 4.486 4.340 0.372 0.000 0.208 882 L C 2.392 179.216 176.870 -0.076 0.000 1.085 882 L CA 2.526 57.326 54.840 -0.067 0.000 0.755 882 L CB -0.557 41.477 42.059 -0.042 0.000 0.904 882 L HN 0.445 nan 8.230 nan 0.000 0.435 883 M N -1.367 118.208 119.600 -0.043 0.000 2.159 883 M HA -0.157 4.546 4.480 0.372 0.000 0.263 883 M C 2.529 178.765 176.300 -0.107 0.000 1.063 883 M CA 1.947 57.196 55.300 -0.085 0.000 1.110 883 M CB -0.659 31.884 32.600 -0.096 0.000 1.374 883 M HN 0.347 nan 8.290 nan 0.000 0.411 884 S N -0.241 115.400 115.700 -0.098 0.000 2.359 884 S HA -0.245 4.448 4.470 0.372 0.000 0.224 884 S C 1.986 176.519 174.600 -0.111 0.000 1.035 884 S CA 1.934 60.074 58.200 -0.099 0.000 1.018 884 S CB -0.520 62.619 63.200 -0.102 0.000 0.876 884 S HN 0.705 nan 8.310 nan 0.000 0.448 885 E N -0.016 120.111 120.200 -0.123 0.000 2.058 885 E HA -0.203 4.370 4.350 0.372 0.000 0.194 885 E C 2.141 178.652 176.600 -0.148 0.000 0.997 885 E CA 1.525 57.841 56.400 -0.141 0.000 0.801 885 E CB -0.364 29.236 29.700 -0.168 0.000 0.746 885 E HN 0.489 nan 8.360 nan 0.000 0.450 886 L N 1.450 122.579 121.223 -0.157 0.000 2.013 886 L HA -0.220 4.343 4.340 0.372 0.000 0.212 886 L C 2.043 178.802 176.870 -0.185 0.000 1.073 886 L CA 1.963 56.692 54.840 -0.184 0.000 0.753 886 L CB -0.380 41.568 42.059 -0.186 0.000 0.890 886 L HN -0.005 nan 8.230 nan 0.000 0.432 887 K N -0.217 120.103 120.400 -0.134 0.000 2.148 887 K HA -0.046 4.497 4.320 0.372 0.000 0.204 887 K C 2.229 178.799 176.600 -0.050 0.000 1.050 887 K CA 1.664 57.900 56.287 -0.084 0.000 0.942 887 K CB -0.474 31.993 32.500 -0.054 0.000 0.724 887 K HN 0.448 nan 8.250 nan 0.000 0.446 888 I N 0.950 121.478 120.570 -0.071 0.000 2.252 888 I HA -0.267 4.126 4.170 0.372 0.000 0.245 888 I C 2.260 178.371 176.117 -0.010 0.000 1.102 888 I CA 0.977 62.254 61.300 -0.039 0.000 1.385 888 I CB -0.251 37.701 38.000 -0.080 0.000 1.064 888 I HN 0.014 nan 8.210 nan 0.000 0.414 889 L N 0.245 121.421 121.223 -0.078 0.000 2.083 889 L HA -0.224 4.339 4.340 0.372 0.000 0.209 889 L C 2.472 179.288 176.870 -0.090 0.000 1.083 889 L CA 1.467 56.255 54.840 -0.086 0.000 0.752 889 L CB -0.408 41.563 42.059 -0.147 0.000 0.899 889 L HN 0.217 nan 8.230 nan 0.000 0.433 890 I N -1.026 119.440 120.570 -0.175 0.000 2.252 890 I HA -0.330 4.063 4.170 0.372 0.000 0.245 890 I C 2.608 178.762 176.117 0.062 0.000 1.102 890 I CA 1.429 62.629 61.300 -0.166 0.000 1.385 890 I CB -0.402 37.422 38.000 -0.292 0.000 1.064 890 I HN 0.306 nan 8.210 nan 0.000 0.414 891 H N 1.294 120.359 119.070 -0.009 0.000 2.321 891 H HA -0.141 4.638 4.556 0.371 0.000 0.300 891 H C 2.178 177.529 175.328 0.039 0.000 1.087 891 H CA 1.917 57.979 56.048 0.024 0.000 1.319 891 H CB -0.099 29.660 29.762 -0.006 0.000 1.379 891 H HN 0.203 nan 8.280 nan 0.000 0.501 892 I N 0.071 120.664 120.570 0.038 0.000 2.163 892 I HA -0.135 4.258 4.170 0.372 0.000 0.243 892 I C 1.523 177.702 176.117 0.104 0.000 1.085 892 I CA 1.154 62.458 61.300 0.005 0.000 1.347 892 I CB -0.686 37.365 38.000 0.085 0.000 1.044 892 I HN 0.682 nan 8.210 nan 0.000 0.408 893 G N -0.529 108.382 108.800 0.185 0.000 2.710 893 G HA2 -0.275 3.909 3.960 0.372 0.000 0.668 893 G HA3 -0.275 3.909 3.960 0.372 0.000 0.668 893 G C -0.517 174.587 174.900 0.339 0.000 1.320 893 G CA -0.217 45.054 45.100 0.286 0.000 0.860 893 G HN 0.586 nan 8.290 nan 0.000 0.538 894 H N 0.781 119.950 119.070 0.165 0.000 2.646 894 H HA 0.683 5.465 4.556 0.376 0.000 0.325 894 H C 0.128 175.301 175.328 -0.257 0.000 1.075 894 H CA 0.444 56.497 56.048 0.009 0.000 1.421 894 H CB 0.621 30.386 29.762 0.005 0.000 1.461 894 H HN 0.790 nan 8.280 nan 0.000 0.525 895 H N 4.903 123.270 119.070 -1.173 0.000 2.996 895 H HA 0.039 4.814 4.556 0.366 0.000 0.368 895 H C 0.159 174.925 175.328 -0.937 0.000 1.185 895 H CA -0.747 54.546 56.048 -1.257 0.000 1.160 895 H CB 1.579 30.374 29.762 -1.612 0.000 1.820 895 H HN 0.698 nan 8.280 nan 0.000 0.547 896 L N 4.032 124.669 121.223 -0.976 0.000 2.081 896 L HA -0.149 4.414 4.340 0.372 0.000 0.212 896 L C 0.418 177.195 176.870 -0.154 0.000 1.080 896 L CA 2.129 56.712 54.840 -0.429 0.000 0.754 896 L CB -0.426 41.427 42.059 -0.344 0.000 0.893 896 L HN 0.610 nan 8.230 nan 0.000 0.433 897 N N -1.795 116.955 118.700 0.083 0.000 2.279 897 N HA 0.206 5.169 4.740 0.372 0.000 0.226 897 N C -1.102 174.415 175.510 0.012 0.000 1.126 897 N CA -0.201 52.896 53.050 0.078 0.000 0.846 897 N CB 0.838 39.381 38.487 0.094 0.000 1.050 897 N HN 0.051 nan 8.380 nan 0.000 0.502 898 V N 0.878 120.775 119.914 -0.030 0.000 2.588 898 V HA 0.209 4.553 4.120 0.372 0.000 0.304 898 V C 0.194 176.258 176.094 -0.051 0.000 1.042 898 V CA -1.102 61.178 62.300 -0.033 0.000 0.877 898 V CB 2.233 34.058 31.823 0.003 0.000 0.996 898 V HN -0.138 nan 8.190 nan 0.000 0.425 899 V N 5.704 125.588 119.914 -0.050 0.000 2.625 899 V HA -0.058 4.285 4.120 0.372 0.000 0.305 899 V C 0.743 176.818 176.094 -0.032 0.000 1.055 899 V CA 0.721 62.984 62.300 -0.060 0.000 1.209 899 V CB 0.028 31.788 31.823 -0.106 0.000 0.877 899 V HN 0.968 nan 8.190 nan 0.000 0.489 900 N N 5.810 124.508 118.700 -0.003 0.000 2.408 900 N HA 0.227 5.190 4.740 0.372 0.000 0.257 900 N C -0.467 175.079 175.510 0.060 0.000 1.064 900 N CA -0.712 52.374 53.050 0.061 0.000 0.952 900 N CB 1.167 39.716 38.487 0.103 0.000 1.093 900 N HN 0.593 nan 8.380 nan 0.000 0.490 901 L N 4.187 125.455 121.223 0.074 0.000 2.410 901 L HA 0.086 4.649 4.340 0.372 0.000 0.273 901 L C 0.445 177.446 176.870 0.217 0.000 1.144 901 L CA 0.561 55.435 54.840 0.058 0.000 0.863 901 L CB 0.480 42.489 42.059 -0.082 0.000 1.140 901 L HN 0.595 nan 8.230 nan 0.000 0.463 902 L N 4.496 125.819 121.223 0.168 0.000 2.609 902 L HA 0.538 5.101 4.340 0.372 0.000 0.230 902 L C 0.912 177.933 176.870 0.251 0.000 1.064 902 L CA 0.344 55.289 54.840 0.176 0.000 0.873 902 L CB 0.157 42.218 42.059 0.004 0.000 1.139 902 L HN 0.818 nan 8.230 nan 0.000 0.490 903 G N -0.487 108.456 108.800 0.239 0.000 2.441 903 G HA2 0.667 4.850 3.960 0.372 0.000 0.294 903 G HA3 0.667 4.850 3.960 0.372 0.000 0.294 903 G C -2.207 172.830 174.900 0.229 0.000 1.393 903 G CA 0.148 45.438 45.100 0.317 0.000 0.796 903 G HN 0.060 nan 8.290 nan 0.000 0.494 904 A N -1.597 121.407 122.820 0.307 0.000 2.606 904 A HA 0.694 5.237 4.320 0.372 0.000 0.293 904 A C -1.031 176.707 177.584 0.256 0.000 1.082 904 A CA -0.385 51.780 52.037 0.213 0.000 0.685 904 A CB 1.194 20.284 19.000 0.149 0.000 1.284 904 A HN 1.649 nan 8.150 nan 0.000 0.408 905 C N 1.722 121.121 119.300 0.165 0.000 2.291 905 C HA 0.630 5.314 4.460 0.372 0.000 0.322 905 C C 1.473 176.509 174.990 0.076 0.000 1.205 905 C CA 0.245 59.351 59.018 0.147 0.000 1.495 905 C CB -0.234 27.587 27.740 0.135 0.000 2.127 905 C HN 1.001 nan 8.230 nan 0.000 0.452 906 T N -1.237 113.360 114.554 0.071 0.000 2.955 906 T HA 0.102 4.675 4.350 0.372 0.000 0.251 906 T C 0.595 175.319 174.700 0.039 0.000 1.002 906 T CA -0.103 61.999 62.100 0.003 0.000 0.970 906 T CB 0.065 68.842 68.868 -0.153 0.000 1.091 906 T HN 0.738 nan 8.240 nan 0.000 0.495 907 K N 2.209 122.653 120.400 0.073 0.000 2.219 907 K HA 0.400 4.943 4.320 0.372 0.000 0.258 907 K C -2.681 173.950 176.600 0.052 0.000 1.008 907 K CA -1.427 54.901 56.287 0.068 0.000 0.928 907 K CB -0.565 31.982 32.500 0.079 0.000 0.983 907 K HN -0.033 nan 8.250 nan 0.000 0.484 908 P HA -0.014 nan 4.420 nan 0.000 0.267 908 P C 0.427 177.746 177.300 0.031 0.000 1.201 908 P CA 0.922 64.045 63.100 0.038 0.000 0.775 908 P CB 0.364 32.085 31.700 0.035 0.000 0.854 909 G N -0.539 108.276 108.800 0.025 0.000 2.192 909 G HA2 0.157 4.340 3.960 0.372 0.000 0.193 909 G HA3 0.157 4.340 3.960 0.372 0.000 0.193 909 G C 0.228 175.138 174.900 0.017 0.000 0.999 909 G CA -0.206 44.905 45.100 0.019 0.000 0.659 909 G HN 0.989 nan 8.290 nan 0.000 0.503 910 G N -0.763 108.048 108.800 0.019 0.000 2.495 910 G HA2 0.751 4.934 3.960 0.372 0.000 0.294 910 G HA3 0.751 4.934 3.960 0.372 0.000 0.294 910 G C -3.088 171.817 174.900 0.008 0.000 1.397 910 G CA 0.142 45.251 45.100 0.016 0.000 0.790 910 G HN 0.435 nan 8.290 nan 0.000 0.486 911 P HA 0.375 nan 4.420 nan 0.000 0.272 911 P C -0.244 177.045 177.300 -0.018 0.000 1.230 911 P CA -0.546 62.540 63.100 -0.023 0.000 0.788 911 P CB 1.098 32.789 31.700 -0.015 0.000 0.949 912 L N 2.291 123.478 121.223 -0.060 0.000 2.513 912 L HA 0.184 4.747 4.340 0.372 0.000 0.272 912 L C -0.207 176.650 176.870 -0.021 0.000 1.187 912 L CA 1.021 55.838 54.840 -0.039 0.000 0.895 912 L CB -0.689 41.327 42.059 -0.071 0.000 1.147 912 L HN 0.302 nan 8.230 nan 0.000 0.483 913 M N 5.135 124.737 119.600 0.003 0.000 2.386 913 M HA 0.502 5.206 4.480 0.372 0.000 0.293 913 M C -1.223 175.080 176.300 0.005 0.000 1.120 913 M CA -0.561 54.748 55.300 0.015 0.000 0.909 913 M CB 2.301 34.934 32.600 0.055 0.000 1.661 913 M HN 0.233 nan 8.290 nan 0.000 0.452 914 V N 4.413 124.310 119.914 -0.028 0.000 2.409 914 V HA 0.565 4.908 4.120 0.372 0.000 0.291 914 V C -0.592 175.480 176.094 -0.037 0.000 1.020 914 V CA -0.542 61.727 62.300 -0.052 0.000 0.848 914 V CB 1.728 33.481 31.823 -0.118 0.000 0.990 914 V HN 0.711 nan 8.190 nan 0.000 0.430 915 I N 4.900 125.461 120.570 -0.016 0.000 2.362 915 I HA 0.571 4.964 4.170 0.372 0.000 0.289 915 I C 0.373 176.477 176.117 -0.022 0.000 0.994 915 I CA -0.175 61.114 61.300 -0.017 0.000 1.158 915 I CB 2.050 40.031 38.000 -0.032 0.000 1.315 915 I HN 0.742 nan 8.210 nan 0.000 0.451 916 T N 1.251 115.793 114.554 -0.020 0.000 2.930 916 T HA 0.450 5.023 4.350 0.372 0.000 0.290 916 T C -0.310 174.396 174.700 0.011 0.000 1.052 916 T CA -0.993 61.099 62.100 -0.012 0.000 1.017 916 T CB 1.611 70.456 68.868 -0.039 0.000 1.137 916 T HN 0.651 nan 8.240 nan 0.000 0.511 917 E N 0.958 121.167 120.200 0.015 0.000 2.442 917 E HA 0.173 4.746 4.350 0.372 0.000 0.262 917 E C -1.035 175.610 176.600 0.074 0.000 1.004 917 E CA -0.725 55.696 56.400 0.035 0.000 0.928 917 E CB 0.218 29.930 29.700 0.019 0.000 0.937 917 E HN 0.527 nan 8.360 nan 0.000 0.446 918 F N 3.193 123.113 119.950 -0.051 0.000 2.410 918 F HA 0.273 5.028 4.527 0.380 0.000 0.348 918 F C -0.745 175.028 175.800 -0.045 0.000 1.106 918 F CA -1.101 56.872 58.000 -0.045 0.000 1.163 918 F CB 0.771 39.738 39.000 -0.056 0.000 1.129 918 F HN 0.505 nan 8.300 nan 0.000 0.516 919 C N 7.999 126.867 119.300 -0.719 0.000 2.239 919 C HA 0.245 4.929 4.460 0.372 0.000 0.323 919 C C 1.660 176.157 174.990 -0.821 0.000 1.205 919 C CA -1.059 57.636 59.018 -0.537 0.000 1.584 919 C CB 0.258 27.820 27.740 -0.297 0.000 2.201 919 C HN 1.081 nan 8.230 nan 0.000 0.475 920 K N 1.882 121.929 120.400 -0.589 0.000 2.127 920 K HA -0.168 4.375 4.320 0.372 0.000 0.208 920 K C 0.757 176.977 176.600 -0.632 0.000 1.047 920 K CA 2.099 58.031 56.287 -0.592 0.000 0.927 920 K CB -0.063 32.047 32.500 -0.649 0.000 0.716 920 K HN 0.747 nan 8.250 nan 0.000 0.450 921 F N 0.347 120.153 119.950 -0.240 0.000 2.727 921 F HA 0.239 4.995 4.527 0.381 0.000 0.302 921 F C 1.323 177.034 175.800 -0.149 0.000 1.097 921 F CA 0.221 58.100 58.000 -0.201 0.000 1.330 921 F CB 0.566 39.294 39.000 -0.453 0.000 1.084 921 F HN 0.314 nan 8.300 nan 0.000 0.578 922 G N 1.495 110.246 108.800 -0.082 0.000 2.598 922 G HA2 -0.359 3.824 3.960 0.372 0.000 0.244 922 G HA3 -0.359 3.824 3.960 0.372 0.000 0.244 922 G C -0.242 174.675 174.900 0.029 0.000 1.302 922 G CA -0.278 44.806 45.100 -0.027 0.000 0.903 922 G HN 0.644 nan 8.290 nan 0.000 0.575 923 N N -0.305 118.437 118.700 0.069 0.000 2.479 923 N HA 0.363 5.326 4.740 0.372 0.000 0.257 923 N C 1.323 176.876 175.510 0.072 0.000 1.232 923 N CA 0.179 53.281 53.050 0.087 0.000 0.920 923 N CB 0.975 39.498 38.487 0.060 0.000 1.105 923 N HN 0.875 nan 8.380 nan 0.000 0.444 924 L N 1.922 123.172 121.223 0.044 0.000 2.093 924 L HA -0.080 4.483 4.340 0.372 0.000 0.208 924 L C 2.317 179.230 176.870 0.072 0.000 1.085 924 L CA 1.547 56.399 54.840 0.021 0.000 0.755 924 L CB -1.163 40.863 42.059 -0.055 0.000 0.904 924 L HN 0.899 nan 8.230 nan 0.000 0.435 925 S N -1.541 114.203 115.700 0.075 0.000 2.351 925 S HA -0.222 4.471 4.470 0.372 0.000 0.220 925 S C 1.957 176.592 174.600 0.057 0.000 1.035 925 S CA 2.091 60.338 58.200 0.079 0.000 1.031 925 S CB -0.478 62.784 63.200 0.104 0.000 0.928 925 S HN 0.623 nan 8.310 nan 0.000 0.433 926 T N 0.595 115.186 114.554 0.062 0.000 2.720 926 T HA -0.121 4.452 4.350 0.372 0.000 0.268 926 T C 1.497 176.231 174.700 0.056 0.000 1.037 926 T CA 1.707 63.838 62.100 0.050 0.000 1.144 926 T CB -0.648 68.252 68.868 0.053 0.000 0.864 926 T HN 0.598 nan 8.240 nan 0.000 0.444 927 Y N 1.854 122.142 120.300 -0.020 0.000 2.097 927 Y HA -0.100 4.663 4.550 0.356 0.000 0.282 927 Y C 2.050 177.906 175.900 -0.072 0.000 1.152 927 Y CA 1.148 59.228 58.100 -0.033 0.000 1.136 927 Y CB -0.604 37.828 38.460 -0.047 0.000 0.975 927 Y HN 0.115 nan 8.280 nan 0.000 0.498 928 L N -0.227 120.932 121.223 -0.105 0.000 2.042 928 L HA -0.247 4.317 4.340 0.372 0.000 0.210 928 L C 2.686 179.396 176.870 -0.268 0.000 1.076 928 L CA 1.747 56.454 54.840 -0.222 0.000 0.749 928 L CB -0.559 41.436 42.059 -0.106 0.000 0.893 928 L HN 0.138 nan 8.230 nan 0.000 0.432 929 R N 0.177 120.579 120.500 -0.165 0.000 2.127 929 R HA -0.164 4.399 4.340 0.372 0.000 0.238 929 R C 2.506 178.701 176.300 -0.174 0.000 1.134 929 R CA 1.550 57.568 56.100 -0.137 0.000 0.975 929 R CB -0.130 30.134 30.300 -0.059 0.000 0.865 929 R HN 0.449 nan 8.270 nan 0.000 0.447 930 S N -0.465 115.103 115.700 -0.220 0.000 2.555 930 S HA 0.018 4.712 4.470 0.372 0.000 0.230 930 S C 1.048 175.465 174.600 -0.305 0.000 0.978 930 S CA 0.499 58.565 58.200 -0.223 0.000 0.934 930 S CB 0.253 63.339 63.200 -0.190 0.000 0.766 930 S HN 0.116 nan 8.310 nan 0.000 0.533 931 K N 0.860 121.022 120.400 -0.398 0.000 2.399 931 K HA 0.324 4.867 4.320 0.372 0.000 0.204 931 K C 1.268 177.660 176.600 -0.346 0.000 1.023 931 K CA -0.172 55.863 56.287 -0.420 0.000 1.127 931 K CB 0.074 32.253 32.500 -0.536 0.000 0.856 931 K HN 0.399 nan 8.250 nan 0.000 0.514 932 R N 0.869 121.201 120.500 -0.282 0.000 2.148 932 R HA 0.004 4.567 4.340 0.372 0.000 0.227 932 R C 0.763 176.972 176.300 -0.152 0.000 1.103 932 R CA 0.872 56.832 56.100 -0.234 0.000 0.983 932 R CB 0.067 30.277 30.300 -0.149 0.000 0.874 932 R HN 0.159 nan 8.270 nan 0.000 0.451 933 N N 0.650 119.244 118.700 -0.177 0.000 2.270 933 N HA -0.010 4.953 4.740 0.372 0.000 0.198 933 N C -0.318 174.977 175.510 -0.359 0.000 1.117 933 N CA 0.464 53.422 53.050 -0.155 0.000 0.845 933 N CB 0.823 39.248 38.487 -0.102 0.000 0.980 933 N HN 0.287 nan 8.380 nan 0.000 0.486 934 E N 0.027 119.887 120.200 -0.566 0.000 3.858 934 E HA 0.177 4.750 4.350 0.372 0.000 0.208 934 E C -1.369 174.682 176.600 -0.915 0.000 1.041 934 E CA -0.276 55.332 56.400 -1.319 0.000 1.368 934 E CB 0.529 29.661 29.700 -0.947 0.000 1.176 934 E HN 0.075 nan 8.360 nan 0.000 0.448 935 F N 1.504 121.123 119.950 -0.551 0.000 2.547 935 F HA 0.526 5.266 4.527 0.355 0.000 0.316 935 F C -1.006 174.833 175.800 0.066 0.000 1.121 935 F CA -1.019 56.861 58.000 -0.201 0.000 0.911 935 F CB 1.195 40.008 39.000 -0.311 0.000 1.179 935 F HN -0.136 nan 8.300 nan 0.000 0.443 936 V N 3.812 123.294 119.914 -0.721 0.000 2.876 936 V HA 0.573 4.916 4.120 0.372 0.000 0.312 936 V C -2.546 172.875 176.094 -1.121 0.000 1.085 936 V CA -2.093 59.774 62.300 -0.721 0.000 0.945 936 V CB 1.711 33.178 31.823 -0.594 0.000 1.017 936 V HN 0.558 nan 8.190 nan 0.000 0.428 937 P HA -0.035 nan 4.420 nan 0.000 0.215 937 P C -0.481 176.688 177.300 -0.219 0.000 1.157 937 P CA 1.957 64.849 63.100 -0.347 0.000 0.874 937 P CB -0.176 31.426 31.700 -0.163 0.000 0.790 938 Y N -5.309 114.819 120.300 -0.288 0.000 2.592 938 Y HA 0.528 5.297 4.550 0.366 0.000 0.334 938 Y C -0.080 175.613 175.900 -0.344 0.000 1.136 938 Y CA -1.796 56.161 58.100 -0.239 0.000 1.042 938 Y CB 0.606 38.986 38.460 -0.133 0.000 1.325 938 Y HN -0.383 nan 8.280 nan 0.000 0.457 991 A N 4.379 127.129 122.820 -0.117 0.000 2.440 991 A HA 0.711 5.254 4.320 0.372 0.000 0.251 991 A C -1.775 175.780 177.584 -0.048 0.000 1.089 991 A CA -0.790 51.196 52.037 -0.085 0.000 0.779 991 A CB -0.157 18.726 19.000 -0.196 0.000 1.022 991 A HN 0.696 nan 8.150 nan 0.000 0.492 992 P HA 0.258 nan 4.420 nan 0.000 0.276 992 P C -0.346 176.928 177.300 -0.042 0.000 1.253 992 P CA -0.071 63.010 63.100 -0.031 0.000 0.766 992 P CB 1.043 32.709 31.700 -0.056 0.000 0.845 993 E N 1.237 121.445 120.200 0.014 0.000 2.418 993 E HA -0.141 4.432 4.350 0.372 0.000 0.197 993 E C 1.294 177.863 176.600 -0.051 0.000 1.026 993 E CA 0.814 57.248 56.400 0.057 0.000 0.862 993 E CB -0.214 29.541 29.700 0.090 0.000 0.799 993 E HN 0.560 nan 8.360 nan 0.000 0.518 994 D N 0.626 120.965 120.400 -0.102 0.000 2.310 994 D HA -0.178 4.685 4.640 0.372 0.000 0.212 994 D C 1.568 177.707 176.300 -0.269 0.000 0.965 994 D CA 0.575 54.496 54.000 -0.131 0.000 0.879 994 D CB -0.352 40.397 40.800 -0.085 0.000 0.921 994 D HN 0.270 nan 8.370 nan 0.000 0.510 995 L N -1.079 119.863 121.223 -0.468 0.000 2.265 995 L HA -0.128 4.435 4.340 0.372 0.000 0.215 995 L C 0.855 177.035 176.870 -1.151 0.000 1.117 995 L CA 0.873 55.231 54.840 -0.803 0.000 0.782 995 L CB -0.331 41.076 42.059 -1.087 0.000 0.914 995 L HN 0.036 nan 8.230 nan 0.000 0.441 996 Y N -1.154 118.818 120.300 -0.548 0.000 2.713 996 Y HA 0.253 5.028 4.550 0.375 0.000 0.269 996 Y C 0.596 176.239 175.900 -0.428 0.000 1.106 996 Y CA -1.199 56.296 58.100 -1.009 0.000 1.174 996 Y CB -0.243 37.766 38.460 -0.751 0.000 1.186 996 Y HN -0.090 nan 8.280 nan 0.000 0.555 997 K N 1.855 122.183 120.400 -0.120 0.000 2.472 997 K HA -0.069 4.474 4.320 0.372 0.000 0.280 997 K C -0.059 176.680 176.600 0.231 0.000 1.028 997 K CA 0.852 57.177 56.287 0.063 0.000 1.045 997 K CB 0.128 32.650 32.500 0.036 0.000 0.902 997 K HN 0.407 nan 8.250 nan 0.000 0.478 998 D N 1.821 122.340 120.400 0.199 0.000 3.077 998 D HA -0.220 4.643 4.640 0.372 0.000 0.217 998 D C -0.433 175.991 176.300 0.206 0.000 1.162 998 D CA 0.998 55.106 54.000 0.181 0.000 0.943 998 D CB -1.185 39.704 40.800 0.149 0.000 1.122 998 D HN 0.282 nan 8.370 nan 0.000 0.413 999 F N 0.465 120.392 119.950 -0.039 0.000 2.459 999 F HA 0.272 5.021 4.527 0.370 0.000 0.346 999 F C 1.510 177.144 175.800 -0.276 0.000 1.128 999 F CA -0.384 57.555 58.000 -0.102 0.000 1.268 999 F CB 0.391 39.363 39.000 -0.047 0.000 1.161 999 F HN -0.175 nan 8.300 nan 0.000 0.583 1000 L N 2.007 123.114 121.223 -0.193 0.000 2.417 1000 L HA 0.401 4.964 4.340 0.372 0.000 0.268 1000 L C 0.447 177.163 176.870 -0.257 0.000 1.158 1000 L CA -0.295 54.344 54.840 -0.334 0.000 0.819 1000 L CB 1.031 43.045 42.059 -0.073 0.000 1.112 1000 L HN 0.776 nan 8.230 nan 0.000 0.458 1001 T N -1.625 112.882 114.554 -0.079 0.000 2.864 1001 T HA 0.407 4.980 4.350 0.372 0.000 0.289 1001 T C 0.987 175.754 174.700 0.111 0.000 1.082 1001 T CA -0.918 61.080 62.100 -0.170 0.000 1.009 1001 T CB 1.093 69.980 68.868 0.032 0.000 1.234 1001 T HN 0.399 nan 8.240 nan 0.000 0.526 1002 L N 0.285 121.584 121.223 0.126 0.000 2.079 1002 L HA -0.082 4.482 4.340 0.372 0.000 0.210 1002 L C 2.981 179.951 176.870 0.167 0.000 1.081 1002 L CA 1.854 56.865 54.840 0.285 0.000 0.752 1002 L CB -0.530 41.712 42.059 0.305 0.000 0.896 1002 L HN 0.889 nan 8.230 nan 0.000 0.433 1003 E N -0.370 119.876 120.200 0.078 0.000 2.058 1003 E HA -0.277 4.296 4.350 0.372 0.000 0.194 1003 E C 2.073 178.588 176.600 -0.141 0.000 0.997 1003 E CA 1.731 58.110 56.400 -0.035 0.000 0.801 1003 E CB -0.002 29.641 29.700 -0.095 0.000 0.746 1003 E HN 0.560 nan 8.360 nan 0.000 0.450 1004 H N 0.203 119.163 119.070 -0.185 0.000 2.319 1004 H HA -0.124 4.644 4.556 0.353 0.000 0.299 1004 H C 2.158 177.056 175.328 -0.717 0.000 1.092 1004 H CA 1.810 57.578 56.048 -0.467 0.000 1.302 1004 H CB -0.154 29.366 29.762 -0.404 0.000 1.373 1004 H HN 0.164 nan 8.280 nan 0.000 0.497 1005 L N -0.187 120.886 121.223 -0.249 0.000 2.046 1005 L HA -0.144 4.419 4.340 0.372 0.000 0.208 1005 L C 2.175 179.001 176.870 -0.074 0.000 1.077 1005 L CA 1.154 55.802 54.840 -0.320 0.000 0.747 1005 L CB -0.445 41.254 42.059 -0.601 0.000 0.896 1005 L HN 0.289 nan 8.230 nan 0.000 0.432 1006 I N -0.711 119.952 120.570 0.154 0.000 2.315 1006 I HA -0.322 4.072 4.170 0.372 0.000 0.248 1006 I C 2.901 179.138 176.117 0.200 0.000 1.117 1006 I CA 0.934 62.406 61.300 0.287 0.000 1.404 1006 I CB -0.487 37.640 38.000 0.212 0.000 1.071 1006 I HN 0.439 nan 8.210 nan 0.000 0.419 1007 C N 0.844 120.171 119.300 0.045 0.000 2.432 1007 C HA -0.231 4.452 4.460 0.372 0.000 0.277 1007 C C 2.917 178.067 174.990 0.266 0.000 1.249 1007 C CA 0.863 59.938 59.018 0.094 0.000 1.725 1007 C CB -0.945 26.746 27.740 -0.082 0.000 2.028 1007 C HN 0.465 nan 8.230 nan 0.000 0.477 1008 Y N 1.816 122.222 120.300 0.176 0.000 2.165 1008 Y HA -0.107 4.553 4.550 0.184 0.000 0.286 1008 Y C 2.955 178.986 175.900 0.218 0.000 1.155 1008 Y CA 1.650 59.843 58.100 0.154 0.000 1.164 1008 Y CB -1.390 37.121 38.460 0.085 0.000 0.978 1008 Y HN 0.346 nan 8.280 nan 0.000 0.513 1009 S N 0.103 116.059 115.700 0.426 0.000 2.356 1009 S HA -0.209 4.484 4.470 0.372 0.000 0.223 1009 S C 1.890 176.818 174.600 0.548 0.000 1.032 1009 S CA 1.404 59.885 58.200 0.468 0.000 1.005 1009 S CB -0.903 62.582 63.200 0.476 0.000 0.867 1009 S HN 0.473 nan 8.310 nan 0.000 0.449 1010 F N 2.426 122.558 119.950 0.304 0.000 2.095 1010 F HA -0.191 4.524 4.527 0.313 0.000 0.298 1010 F C 2.379 178.301 175.800 0.205 0.000 1.104 1010 F CA 1.669 59.807 58.000 0.230 0.000 1.232 1010 F CB -0.643 38.447 39.000 0.151 0.000 0.987 1010 F HN 0.189 nan 8.300 nan 0.000 0.475 1011 Q N -0.259 119.620 119.800 0.131 0.000 2.084 1011 Q HA -0.165 4.398 4.340 0.372 0.000 0.202 1011 Q C 2.339 178.338 176.000 -0.003 0.000 0.978 1011 Q CA 1.965 57.764 55.803 -0.007 0.000 0.844 1011 Q CB -0.484 28.348 28.738 0.156 0.000 0.898 1011 Q HN 0.378 nan 8.270 nan 0.000 0.426 1012 V N 1.018 121.020 119.914 0.147 0.000 2.343 1012 V HA -0.284 4.059 4.120 0.372 0.000 0.247 1012 V C 2.294 178.385 176.094 -0.005 0.000 1.051 1012 V CA 1.795 64.189 62.300 0.157 0.000 1.036 1012 V CB -1.033 31.020 31.823 0.383 0.000 0.654 1012 V HN 0.394 nan 8.190 nan 0.000 0.451 1013 A N -0.413 122.406 122.820 -0.001 0.000 1.908 1013 A HA -0.259 4.284 4.320 0.372 0.000 0.218 1013 A C 2.327 179.747 177.584 -0.273 0.000 1.181 1013 A CA 2.068 53.951 52.037 -0.257 0.000 0.627 1013 A CB -0.473 18.453 19.000 -0.122 0.000 0.818 1013 A HN 0.516 nan 8.150 nan 0.000 0.445 1014 K N -0.998 119.217 120.400 -0.309 0.000 2.032 1014 K HA -0.139 4.404 4.320 0.372 0.000 0.209 1014 K C 2.165 178.566 176.600 -0.332 0.000 1.048 1014 K CA 1.213 57.319 56.287 -0.302 0.000 0.927 1014 K CB -0.517 31.777 32.500 -0.344 0.000 0.712 1014 K HN 0.489 nan 8.250 nan 0.000 0.441 1015 G N 1.060 109.671 108.800 -0.316 0.000 2.440 1015 G HA2 -0.245 3.939 3.960 0.372 0.000 0.218 1015 G HA3 -0.245 3.939 3.960 0.372 0.000 0.218 1015 G C 1.434 176.137 174.900 -0.328 0.000 1.154 1015 G CA 0.651 45.528 45.100 -0.371 0.000 0.767 1015 G HN 0.089 nan 8.290 nan 0.000 0.552 1016 M N 0.369 119.690 119.600 -0.465 0.000 2.200 1016 M HA 0.053 4.757 4.480 0.372 0.000 0.265 1016 M C 2.232 178.159 176.300 -0.620 0.000 1.066 1016 M CA 0.872 55.714 55.300 -0.764 0.000 1.127 1016 M CB -1.000 30.579 32.600 -1.702 0.000 1.379 1016 M HN 0.437 nan 8.290 nan 0.000 0.420 1017 E N -0.184 119.770 120.200 -0.410 0.000 2.085 1017 E HA -0.249 4.325 4.350 0.372 0.000 0.194 1017 E C 1.977 178.506 176.600 -0.119 0.000 0.994 1017 E CA 1.355 57.669 56.400 -0.143 0.000 0.801 1017 E CB -0.186 29.481 29.700 -0.056 0.000 0.743 1017 E HN 0.373 nan 8.360 nan 0.000 0.453 1018 F N 1.263 121.019 119.950 -0.323 0.000 2.102 1018 F HA -0.179 4.569 4.527 0.369 0.000 0.298 1018 F C 1.951 177.628 175.800 -0.205 0.000 1.105 1018 F CA 1.404 59.227 58.000 -0.296 0.000 1.239 1018 F CB -0.298 38.346 39.000 -0.593 0.000 0.991 1018 F HN -0.011 nan 8.300 nan 0.000 0.474 1019 L N 0.117 121.158 121.223 -0.302 0.000 2.042 1019 L HA -0.225 4.338 4.340 0.372 0.000 0.210 1019 L C 2.836 179.550 176.870 -0.260 0.000 1.076 1019 L CA 1.211 55.864 54.840 -0.313 0.000 0.749 1019 L CB -1.261 40.717 42.059 -0.136 0.000 0.893 1019 L HN 0.307 nan 8.230 nan 0.000 0.432 1020 A N 0.137 122.846 122.820 -0.186 0.000 1.902 1020 A HA -0.234 4.309 4.320 0.372 0.000 0.217 1020 A C 2.520 180.038 177.584 -0.110 0.000 1.181 1020 A CA 2.010 53.997 52.037 -0.083 0.000 0.623 1020 A CB -0.728 18.280 19.000 0.013 0.000 0.818 1020 A HN 0.531 nan 8.150 nan 0.000 0.443 1021 S N -0.712 114.885 115.700 -0.171 0.000 2.442 1021 S HA -0.106 4.587 4.470 0.372 0.000 0.236 1021 S C 1.597 176.069 174.600 -0.213 0.000 1.007 1021 S CA 0.928 59.032 58.200 -0.160 0.000 0.965 1021 S CB -0.293 62.822 63.200 -0.142 0.000 0.773 1021 S HN 0.469 nan 8.310 nan 0.000 0.504 1022 R N 1.243 121.544 120.500 -0.333 0.000 2.320 1022 R HA 0.268 4.831 4.340 0.372 0.000 0.211 1022 R C 0.148 176.378 176.300 -0.116 0.000 0.931 1022 R CA 0.128 56.055 56.100 -0.288 0.000 1.071 1022 R CB -0.732 29.289 30.300 -0.466 0.000 1.025 1022 R HN 0.574 nan 8.270 nan 0.000 0.495 1023 K N -0.397 119.949 120.400 -0.089 0.000 3.117 1023 K HA -0.164 4.380 4.320 0.372 0.000 0.269 1023 K C -0.546 176.042 176.600 -0.020 0.000 1.098 1023 K CA 0.581 56.850 56.287 -0.030 0.000 0.785 1023 K CB -2.231 30.268 32.500 -0.001 0.000 1.242 1023 K HN 0.195 nan 8.250 nan 0.000 0.491 1024 C N 0.387 119.660 119.300 -0.045 0.000 2.365 1024 C HA 0.700 5.383 4.460 0.372 0.000 0.349 1024 C C 0.677 175.673 174.990 0.009 0.000 1.191 1024 C CA -0.812 58.189 59.018 -0.029 0.000 2.114 1024 C CB 0.420 28.126 27.740 -0.056 0.000 2.367 1024 C HN 0.311 nan 8.230 nan 0.000 0.530 1025 I N 2.086 122.675 120.570 0.031 0.000 2.466 1025 I HA 0.227 4.620 4.170 0.372 0.000 0.289 1025 I C 1.108 177.283 176.117 0.097 0.000 1.026 1025 I CA -0.350 61.009 61.300 0.097 0.000 1.078 1025 I CB 1.261 39.333 38.000 0.120 0.000 1.249 1025 I HN 0.789 nan 8.210 nan 0.000 0.429 1026 H N 6.650 125.764 119.070 0.073 0.000 2.307 1026 H HA 0.032 4.817 4.556 0.383 0.000 0.303 1026 H C 1.012 176.393 175.328 0.088 0.000 1.073 1026 H CA 2.070 58.156 56.048 0.063 0.000 1.338 1026 H CB 0.476 30.282 29.762 0.074 0.000 1.389 1026 H HN 0.637 nan 8.280 nan 0.000 0.503 1027 R N -0.937 119.787 120.500 0.373 0.000 3.749 1027 R HA -0.180 4.384 4.340 0.372 0.000 0.476 1027 R C -0.351 176.198 176.300 0.417 0.000 0.814 1027 R CA 1.303 57.619 56.100 0.360 0.000 1.494 1027 R CB -1.494 28.825 30.300 0.032 0.000 2.164 1027 R HN 0.341 nan 8.270 nan 0.000 0.473 1028 D N 0.208 120.945 120.400 0.563 0.000 2.940 1028 D HA 0.163 5.026 4.640 0.372 0.000 0.366 1028 D C -1.119 175.331 176.300 0.251 0.000 1.446 1028 D CA -0.426 53.819 54.000 0.408 0.000 0.780 1028 D CB 0.390 41.400 40.800 0.349 0.000 1.206 1028 D HN 0.030 nan 8.370 nan 0.000 0.454 1029 L N 1.623 122.913 121.223 0.113 0.000 2.410 1029 L HA 0.651 5.214 4.340 0.372 0.000 0.273 1029 L C -0.374 176.502 176.870 0.009 0.000 1.144 1029 L CA 0.341 55.105 54.840 -0.128 0.000 0.863 1029 L CB 0.429 42.500 42.059 0.021 0.000 1.140 1029 L HN 0.244 nan 8.230 nan 0.000 0.463 1030 A N 3.789 126.565 122.820 -0.074 0.000 2.567 1030 A HA 0.664 5.207 4.320 0.372 0.000 0.291 1030 A C 0.380 177.973 177.584 0.015 0.000 1.048 1030 A CA -0.138 51.813 52.037 -0.143 0.000 0.661 1030 A CB 0.166 18.625 19.000 -0.901 0.000 1.288 1030 A HN 0.998 nan 8.150 nan 0.000 0.424 1031 A N 0.595 123.499 122.820 0.140 0.000 1.972 1031 A HA -0.120 4.423 4.320 0.372 0.000 0.219 1031 A C 1.911 179.547 177.584 0.087 0.000 1.169 1031 A CA 1.974 54.089 52.037 0.131 0.000 0.635 1031 A CB -0.632 18.477 19.000 0.181 0.000 0.810 1031 A HN 1.136 nan 8.150 nan 0.000 0.446 1032 R N -0.884 119.644 120.500 0.046 0.000 2.193 1032 R HA -0.030 4.533 4.340 0.372 0.000 0.229 1032 R C 0.580 176.996 176.300 0.193 0.000 1.110 1032 R CA 1.528 57.657 56.100 0.047 0.000 0.988 1032 R CB -0.441 29.839 30.300 -0.034 0.000 0.871 1032 R HN 0.289 nan 8.270 nan 0.000 0.458 1033 N N 0.477 119.287 118.700 0.183 0.000 2.251 1033 N HA 0.160 5.123 4.740 0.372 0.000 0.217 1033 N C -0.806 174.791 175.510 0.146 0.000 1.124 1033 N CA 0.119 53.328 53.050 0.266 0.000 0.843 1033 N CB 0.540 39.144 38.487 0.196 0.000 1.024 1033 N HN 0.139 nan 8.380 nan 0.000 0.501 1034 I N 1.459 122.105 120.570 0.127 0.000 2.433 1034 I HA 0.358 4.751 4.170 0.372 0.000 0.292 1034 I C 0.094 176.242 176.117 0.051 0.000 1.001 1034 I CA -0.659 60.674 61.300 0.055 0.000 1.119 1034 I CB 1.575 39.591 38.000 0.026 0.000 1.289 1034 I HN -0.243 nan 8.210 nan 0.000 0.438 1035 L N 5.872 127.095 121.223 0.001 0.000 2.325 1035 L HA 0.490 5.053 4.340 0.372 0.000 0.278 1035 L C -0.533 176.281 176.870 -0.094 0.000 1.023 1035 L CA -0.869 53.955 54.840 -0.026 0.000 0.811 1035 L CB 2.075 44.103 42.059 -0.051 0.000 1.249 1035 L HN 0.351 nan 8.230 nan 0.000 0.431 1036 L N 2.306 123.454 121.223 -0.125 0.000 2.287 1036 L HA 0.509 5.072 4.340 0.372 0.000 0.287 1036 L C 0.012 176.857 176.870 -0.041 0.000 1.022 1036 L CA 0.608 55.349 54.840 -0.165 0.000 0.814 1036 L CB 1.572 43.405 42.059 -0.377 0.000 1.217 1036 L HN 0.608 nan 8.230 nan 0.000 0.420 1037 S N 2.806 118.502 115.700 -0.007 0.000 2.677 1037 S HA 0.513 5.206 4.470 0.372 0.000 0.290 1037 S C -0.020 174.690 174.600 0.183 0.000 1.124 1037 S CA -0.598 57.626 58.200 0.039 0.000 1.017 1037 S CB 0.610 63.807 63.200 -0.005 0.000 1.215 1037 S HN 0.753 nan 8.310 nan 0.000 0.524 1038 E N 0.544 120.837 120.200 0.154 0.000 2.391 1038 E HA 0.182 4.756 4.350 0.372 0.000 0.255 1038 E C -0.304 176.380 176.600 0.140 0.000 1.187 1038 E CA -0.138 56.386 56.400 0.207 0.000 0.941 1038 E CB 0.211 29.994 29.700 0.139 0.000 1.010 1038 E HN 0.538 nan 8.360 nan 0.000 0.458 1039 K N 1.048 121.531 120.400 0.137 0.000 3.069 1039 K HA -0.292 4.252 4.320 0.372 0.000 0.267 1039 K C -0.535 176.134 176.600 0.114 0.000 1.082 1039 K CA 0.874 57.224 56.287 0.105 0.000 0.782 1039 K CB -1.807 30.740 32.500 0.078 0.000 1.230 1039 K HN 0.736 nan 8.250 nan 0.000 0.488 1040 N N -1.333 117.449 118.700 0.138 0.000 2.693 1040 N HA -0.187 4.776 4.740 0.372 0.000 0.249 1040 N C -0.554 175.088 175.510 0.221 0.000 1.119 1040 N CA 0.991 54.175 53.050 0.222 0.000 0.717 1040 N CB -0.518 38.140 38.487 0.285 0.000 1.071 1040 N HN 0.157 nan 8.380 nan 0.000 0.555 1041 V N 1.119 121.106 119.914 0.122 0.000 2.488 1041 V HA 0.345 4.689 4.120 0.372 0.000 0.277 1041 V C 0.828 176.943 176.094 0.035 0.000 1.046 1041 V CA -0.565 61.788 62.300 0.089 0.000 0.986 1041 V CB 1.116 32.971 31.823 0.054 0.000 0.989 1041 V HN 0.139 nan 8.190 nan 0.000 0.475 1042 V N 3.157 123.094 119.914 0.040 0.000 2.713 1042 V HA 0.771 5.114 4.120 0.372 0.000 0.307 1042 V C -0.448 175.641 176.094 -0.009 0.000 1.052 1042 V CA -0.999 61.285 62.300 -0.026 0.000 0.967 1042 V CB 1.679 33.472 31.823 -0.050 0.000 1.019 1042 V HN 0.818 nan 8.190 nan 0.000 0.459 1043 K N 3.463 123.845 120.400 -0.031 0.000 2.507 1043 K HA 0.628 5.171 4.320 0.372 0.000 0.251 1043 K C -1.084 175.500 176.600 -0.028 0.000 0.943 1043 K CA -0.456 55.813 56.287 -0.031 0.000 0.794 1043 K CB 2.240 34.711 32.500 -0.050 0.000 1.188 1043 K HN 0.729 nan 8.250 nan 0.000 0.428 1044 I N 3.731 124.293 120.570 -0.015 0.000 2.556 1044 I HA 0.105 4.498 4.170 0.372 0.000 0.284 1044 I C 0.513 176.630 176.117 0.001 0.000 1.114 1044 I CA -0.205 61.099 61.300 0.006 0.000 1.418 1044 I CB 0.119 38.130 38.000 0.018 0.000 1.394 1044 I HN 0.727 nan 8.210 nan 0.000 0.552 1045 C N 2.989 122.289 119.300 0.001 0.000 3.235 1045 C HA 0.700 5.383 4.460 0.372 0.000 0.351 1045 C C -0.779 174.229 174.990 0.031 0.000 1.520 1045 C CA -0.739 58.223 59.018 -0.094 0.000 1.474 1045 C CB 1.883 29.404 27.740 -0.366 0.000 2.019 1045 C HN 0.741 nan 8.230 nan 0.000 0.446 1046 D N -0.511 119.804 120.400 -0.143 0.000 2.402 1046 D HA 0.426 5.289 4.640 0.372 0.000 0.252 1046 D C -0.182 176.044 176.300 -0.124 0.000 1.294 1046 D CA -0.600 53.355 54.000 -0.075 0.000 0.948 1046 D CB 0.527 41.207 40.800 -0.200 0.000 1.202 1046 D HN 0.466 nan 8.370 nan 0.000 0.561 1047 F N 1.974 121.942 119.950 0.031 0.000 2.641 1047 F HA 0.159 4.905 4.527 0.365 0.000 0.298 1047 F C 2.203 178.017 175.800 0.023 0.000 1.146 1047 F CA 1.026 59.042 58.000 0.027 0.000 1.464 1047 F CB 0.043 39.068 39.000 0.042 0.000 1.101 1047 F HN 0.669 nan 8.300 nan 0.000 0.585 1048 G N 0.326 109.208 108.800 0.136 0.000 2.221 1048 G HA2 -0.308 3.875 3.960 0.372 0.000 0.265 1048 G HA3 -0.308 3.875 3.960 0.372 0.000 0.265 1048 G C 0.870 175.769 174.900 -0.002 0.000 1.041 1048 G CA 0.271 45.405 45.100 0.056 0.000 0.807 1048 G HN 0.332 nan 8.290 nan 0.000 0.502 1049 L N -0.102 121.074 121.223 -0.078 0.000 2.376 1049 L HA 0.308 4.871 4.340 0.372 0.000 0.219 1049 L C 2.934 179.392 176.870 -0.687 0.000 1.133 1049 L CA 2.383 56.992 54.840 -0.384 0.000 0.816 1049 L CB -0.407 41.357 42.059 -0.491 0.000 0.933 1049 L HN 0.521 nan 8.230 nan 0.000 0.449 1050 A N -0.931 121.634 122.820 -0.425 0.000 2.014 1050 A HA -0.022 4.521 4.320 0.372 0.000 0.218 1050 A C 1.517 179.027 177.584 -0.122 0.000 1.163 1050 A CA 0.833 52.743 52.037 -0.212 0.000 0.652 1050 A CB -0.145 18.885 19.000 0.049 0.000 0.808 1050 A HN 0.315 nan 8.150 nan 0.000 0.449 1057 P HA 0.005 nan 4.420 nan 0.000 0.222 1057 P C 0.554 177.927 177.300 0.122 0.000 1.147 1057 P CA 0.677 63.840 63.100 0.105 0.000 0.790 1057 P CB 0.354 32.103 31.700 0.081 0.000 0.780 1058 D N -2.371 118.119 120.400 0.149 0.000 2.347 1058 D HA -0.012 4.851 4.640 0.372 0.000 0.213 1058 D C -0.118 176.074 176.300 -0.180 0.000 0.985 1058 D CA 0.733 54.757 54.000 0.040 0.000 0.879 1058 D CB -0.118 40.594 40.800 -0.147 0.000 0.919 1058 D HN 0.265 nan 8.370 nan 0.000 0.526 1059 Y N -0.047 120.302 120.300 0.083 0.000 2.326 1059 Y HA 0.352 5.125 4.550 0.372 0.000 0.331 1059 Y C -0.074 175.852 175.900 0.044 0.000 0.962 1059 Y CA -0.958 57.182 58.100 0.067 0.000 1.167 1059 Y CB 1.703 40.189 38.460 0.043 0.000 1.148 1059 Y HN -0.397 nan 8.280 nan 0.000 0.463 1060 V N 4.829 124.828 119.914 0.141 0.000 2.406 1060 V HA 0.347 4.690 4.120 0.372 0.000 0.272 1060 V C 0.573 176.717 176.094 0.082 0.000 1.043 1060 V CA -0.886 61.460 62.300 0.077 0.000 0.915 1060 V CB 0.968 32.801 31.823 0.016 0.000 0.988 1060 V HN 0.768 nan 8.190 nan 0.000 0.466 1068 P HA 0.157 nan 4.420 nan 0.000 0.230 1068 P C 0.901 178.317 177.300 0.195 0.000 1.791 1068 P CA -0.109 62.939 63.100 -0.086 0.000 1.020 1068 P CB 0.198 31.764 31.700 -0.223 0.000 1.977 1069 L N 0.862 122.148 121.223 0.105 0.000 2.079 1069 L HA -0.188 4.375 4.340 0.372 0.000 0.210 1069 L C 2.320 179.234 176.870 0.072 0.000 1.081 1069 L CA 1.627 56.502 54.840 0.058 0.000 0.752 1069 L CB -0.719 41.312 42.059 -0.046 0.000 0.896 1069 L HN 0.197 nan 8.230 nan 0.000 0.433 1070 K N -0.956 119.458 120.400 0.023 0.000 2.362 1070 K HA -0.147 4.396 4.320 0.372 0.000 0.200 1070 K C 1.542 178.093 176.600 -0.082 0.000 1.046 1070 K CA 0.978 57.159 56.287 -0.176 0.000 0.952 1070 K CB -0.011 32.168 32.500 -0.534 0.000 0.753 1070 K HN 0.489 nan 8.250 nan 0.000 0.466 1071 W N 0.273 121.687 121.300 0.190 0.000 3.127 1071 W HA 0.253 5.126 4.660 0.355 0.000 0.344 1071 W C 0.193 176.915 176.519 0.338 0.000 1.151 1071 W CA -0.433 57.090 57.345 0.297 0.000 1.765 1071 W CB 0.229 29.817 29.460 0.213 0.000 1.085 1071 W HN -0.040 nan 8.180 nan 0.000 0.596 1072 M N 0.626 120.427 119.600 0.334 0.000 2.188 1072 M HA 0.397 5.101 4.480 0.372 0.000 0.357 1072 M C 0.639 176.705 176.300 -0.389 0.000 1.204 1072 M CA -0.230 55.109 55.300 0.066 0.000 1.095 1072 M CB 1.367 33.972 32.600 0.009 0.000 1.604 1072 M HN -0.252 nan 8.290 nan 0.000 0.464 1073 A N 4.673 127.109 122.820 -0.639 0.000 2.466 1073 A HA 0.263 4.806 4.320 0.372 0.000 0.238 1073 A C -1.807 175.297 177.584 -0.799 0.000 1.074 1073 A CA -1.115 50.164 52.037 -1.262 0.000 0.774 1073 A CB -0.460 18.204 19.000 -0.560 0.000 1.015 1073 A HN 0.648 nan 8.150 nan 0.000 0.498 1074 P HA -0.207 nan 4.420 nan 0.000 0.216 1074 P C 1.321 178.572 177.300 -0.081 0.000 1.150 1074 P CA 1.653 64.570 63.100 -0.306 0.000 0.837 1074 P CB 0.080 31.617 31.700 -0.271 0.000 0.786 1075 E N -0.802 119.299 120.200 -0.165 0.000 2.204 1075 E HA -0.113 4.460 4.350 0.372 0.000 0.194 1075 E C 1.220 177.746 176.600 -0.123 0.000 0.989 1075 E CA 1.518 57.865 56.400 -0.088 0.000 0.824 1075 E CB -1.543 28.108 29.700 -0.080 0.000 0.756 1075 E HN 0.185 nan 8.360 nan 0.000 0.477 1076 T N 1.830 116.242 114.554 -0.237 0.000 2.851 1076 T HA 0.077 4.650 4.350 0.372 0.000 0.262 1076 T C 2.166 176.711 174.700 -0.258 0.000 1.043 1076 T CA 1.037 62.917 62.100 -0.367 0.000 1.140 1076 T CB -0.146 68.418 68.868 -0.507 0.000 0.872 1076 T HN 0.112 nan 8.240 nan 0.000 0.446 1077 I N 0.153 120.590 120.570 -0.223 0.000 2.142 1077 I HA -0.128 4.265 4.170 0.372 0.000 0.240 1077 I C 1.994 177.939 176.117 -0.287 0.000 1.078 1077 I CA 1.661 62.798 61.300 -0.270 0.000 1.343 1077 I CB -0.362 37.402 38.000 -0.393 0.000 1.046 1077 I HN 0.157 nan 8.210 nan 0.000 0.405 1078 F N 0.158 120.030 119.950 -0.129 0.000 2.335 1078 F HA -0.086 4.663 4.527 0.371 0.000 0.296 1078 F C 1.666 177.423 175.800 -0.071 0.000 1.091 1078 F CA 1.069 59.013 58.000 -0.093 0.000 1.399 1078 F CB 0.023 38.962 39.000 -0.102 0.000 1.067 1078 F HN 0.064 nan 8.300 nan 0.000 0.520 1079 D N -0.825 119.625 120.400 0.083 0.000 2.527 1079 D HA 0.152 5.015 4.640 0.372 0.000 0.224 1079 D C 0.175 176.481 176.300 0.010 0.000 1.217 1079 D CA 0.031 54.057 54.000 0.043 0.000 0.819 1079 D CB 0.376 41.198 40.800 0.037 0.000 1.061 1079 D HN 0.059 nan 8.370 nan 0.000 0.515 1080 R N -0.027 120.452 120.500 -0.035 0.000 3.641 1080 R HA -0.132 4.431 4.340 0.372 0.000 0.286 1080 R C -0.359 175.938 176.300 -0.005 0.000 1.153 1080 R CA 0.181 56.274 56.100 -0.011 0.000 0.775 1080 R CB -2.256 28.110 30.300 0.109 0.000 1.215 1080 R HN 0.006 nan 8.270 nan 0.000 0.474 1081 V N 1.578 121.422 119.914 -0.117 0.000 2.432 1081 V HA 0.215 4.558 4.120 0.372 0.000 0.271 1081 V C -0.024 175.962 176.094 -0.179 0.000 1.046 1081 V CA 0.063 62.332 62.300 -0.051 0.000 0.945 1081 V CB 0.439 32.242 31.823 -0.033 0.000 0.992 1081 V HN 0.086 nan 8.190 nan 0.000 0.471 1082 Y N 3.354 123.684 120.300 0.051 0.000 2.328 1082 Y HA 0.632 5.403 4.550 0.369 0.000 0.336 1082 Y C 0.609 176.554 175.900 0.074 0.000 0.960 1082 Y CA -0.563 57.580 58.100 0.072 0.000 1.134 1082 Y CB 2.102 40.606 38.460 0.073 0.000 1.166 1082 Y HN 0.750 nan 8.280 nan 0.000 0.464 1083 T N -1.172 113.509 114.554 0.211 0.000 2.838 1083 T HA 0.319 4.892 4.350 0.372 0.000 0.292 1083 T C 0.406 175.225 174.700 0.199 0.000 1.113 1083 T CA -0.718 61.483 62.100 0.168 0.000 1.008 1083 T CB 1.214 70.150 68.868 0.114 0.000 1.259 1083 T HN 0.392 nan 8.240 nan 0.000 0.520 1084 I N 0.916 121.594 120.570 0.180 0.000 2.361 1084 I HA -0.099 4.294 4.170 0.372 0.000 0.251 1084 I C 2.251 178.502 176.117 0.223 0.000 1.133 1084 I CA 1.601 63.045 61.300 0.241 0.000 1.413 1084 I CB -0.442 37.689 38.000 0.219 0.000 1.073 1084 I HN 0.564 nan 8.210 nan 0.000 0.424 1085 Q N -0.137 119.747 119.800 0.140 0.000 2.230 1085 Q HA -0.070 4.493 4.340 0.372 0.000 0.202 1085 Q C 2.479 178.586 176.000 0.177 0.000 0.963 1085 Q CA 1.488 57.352 55.803 0.103 0.000 0.866 1085 Q CB -0.581 28.198 28.738 0.069 0.000 0.931 1085 Q HN 0.711 nan 8.270 nan 0.000 0.452 1086 S N 0.396 116.212 115.700 0.193 0.000 2.406 1086 S HA -0.104 4.589 4.470 0.372 0.000 0.228 1086 S C 1.370 176.183 174.600 0.355 0.000 1.020 1086 S CA 0.903 59.239 58.200 0.227 0.000 0.965 1086 S CB -0.062 63.194 63.200 0.094 0.000 0.798 1086 S HN 0.113 nan 8.310 nan 0.000 0.488 1087 D N 1.760 122.384 120.400 0.373 0.000 2.149 1087 D HA -0.049 4.814 4.640 0.372 0.000 0.198 1087 D C 2.042 178.670 176.300 0.546 0.000 0.990 1087 D CA 0.923 55.217 54.000 0.490 0.000 0.839 1087 D CB -0.532 40.595 40.800 0.545 0.000 0.948 1087 D HN 0.318 nan 8.370 nan 0.000 0.460 1088 V N 0.768 120.851 119.914 0.281 0.000 2.343 1088 V HA -0.211 4.132 4.120 0.372 0.000 0.247 1088 V C 2.175 178.469 176.094 0.333 0.000 1.051 1088 V CA 1.352 63.663 62.300 0.019 0.000 1.036 1088 V CB -0.470 31.181 31.823 -0.287 0.000 0.654 1088 V HN 0.405 nan 8.190 nan 0.000 0.451 1089 W N 1.161 122.611 121.300 0.249 0.000 2.333 1089 W HA -0.236 4.652 4.660 0.380 0.000 0.316 1089 W C 2.565 179.373 176.519 0.482 0.000 1.215 1089 W CA 2.311 59.885 57.345 0.382 0.000 1.278 1089 W CB -0.652 28.992 29.460 0.306 0.000 1.154 1089 W HN 0.336 nan 8.180 nan 0.000 0.486 1090 S N 0.736 116.909 115.700 0.789 0.000 2.370 1090 S HA -0.255 4.438 4.470 0.372 0.000 0.226 1090 S C 1.569 176.543 174.600 0.623 0.000 1.033 1090 S CA 1.695 60.331 58.200 0.726 0.000 1.011 1090 S CB -1.144 62.427 63.200 0.618 0.000 0.852 1090 S HN 0.331 nan 8.310 nan 0.000 0.457 1091 F N 2.630 122.837 119.950 0.427 0.000 2.161 1091 F HA -0.070 4.666 4.527 0.348 0.000 0.300 1091 F C 2.259 178.214 175.800 0.259 0.000 1.089 1091 F CA 1.214 59.428 58.000 0.357 0.000 1.282 1091 F CB -0.978 38.267 39.000 0.409 0.000 1.010 1091 F HN 0.216 nan 8.300 nan 0.000 0.485 1092 G N -0.090 108.804 108.800 0.156 0.000 2.446 1092 G HA2 -0.236 3.947 3.960 0.372 0.000 0.217 1092 G HA3 -0.236 3.947 3.960 0.372 0.000 0.217 1092 G C 1.738 176.750 174.900 0.186 0.000 1.168 1092 G CA 1.320 46.300 45.100 -0.201 0.000 0.771 1092 G HN 0.345 nan 8.290 nan 0.000 0.551 1093 V N 0.876 121.117 119.914 0.545 0.000 2.343 1093 V HA -0.126 4.217 4.120 0.372 0.000 0.247 1093 V C 2.686 179.028 176.094 0.413 0.000 1.051 1093 V CA 1.596 64.168 62.300 0.453 0.000 1.036 1093 V CB -0.542 31.371 31.823 0.151 0.000 0.654 1093 V HN 0.393 nan 8.190 nan 0.000 0.451 1094 L N -0.541 120.913 121.223 0.386 0.000 2.042 1094 L HA -0.214 4.349 4.340 0.372 0.000 0.210 1094 L C 2.366 179.323 176.870 0.145 0.000 1.076 1094 L CA 1.740 56.753 54.840 0.289 0.000 0.749 1094 L CB -0.216 41.955 42.059 0.186 0.000 0.893 1094 L HN 0.251 nan 8.230 nan 0.000 0.432 1095 L N -1.691 119.512 121.223 -0.034 0.000 2.042 1095 L HA -0.284 4.280 4.340 0.372 0.000 0.210 1095 L C 2.361 179.413 176.870 0.302 0.000 1.076 1095 L CA 1.944 56.818 54.840 0.057 0.000 0.749 1095 L CB -0.758 41.220 42.059 -0.135 0.000 0.893 1095 L HN 0.508 nan 8.230 nan 0.000 0.432 1096 W N 1.354 122.739 121.300 0.141 0.000 2.358 1096 W HA -0.205 4.678 4.660 0.372 0.000 0.303 1096 W C 2.465 179.083 176.519 0.164 0.000 1.208 1096 W CA 1.742 59.202 57.345 0.192 0.000 1.274 1096 W CB 0.016 29.617 29.460 0.235 0.000 1.138 1096 W HN 0.103 nan 8.180 nan 0.000 0.515 1097 E N 0.037 120.516 120.200 0.465 0.000 2.085 1097 E HA -0.273 4.300 4.350 0.372 0.000 0.194 1097 E C 2.087 178.721 176.600 0.057 0.000 0.994 1097 E CA 1.924 58.500 56.400 0.292 0.000 0.801 1097 E CB -0.545 29.380 29.700 0.376 0.000 0.743 1097 E HN 0.383 nan 8.360 nan 0.000 0.453 1098 I N 0.091 120.695 120.570 0.057 0.000 2.179 1098 I HA -0.241 4.152 4.170 0.372 0.000 0.242 1098 I C 1.671 177.588 176.117 -0.333 0.000 1.088 1098 I CA 1.191 62.417 61.300 -0.123 0.000 1.357 1098 I CB -0.149 37.770 38.000 -0.134 0.000 1.051 1098 I HN 0.030 nan 8.210 nan 0.000 0.409 1099 F N 0.449 120.332 119.950 -0.111 0.000 2.804 1099 F HA -0.014 4.722 4.527 0.349 0.000 0.303 1099 F C 2.175 177.848 175.800 -0.211 0.000 1.154 1099 F CA 0.348 58.263 58.000 -0.142 0.000 1.401 1099 F CB -0.247 38.696 39.000 -0.096 0.000 1.106 1099 F HN 0.074 nan 8.300 nan 0.000 0.568 1100 S N -0.906 114.642 115.700 -0.254 0.000 2.554 1100 S HA 0.194 4.887 4.470 0.372 0.000 0.226 1100 S C 0.647 175.163 174.600 -0.139 0.000 0.980 1100 S CA -0.233 57.797 58.200 -0.284 0.000 0.939 1100 S CB -0.509 62.186 63.200 -0.841 0.000 0.832 1100 S HN 0.271 nan 8.310 nan 0.000 0.486 1101 L N 1.233 122.285 121.223 -0.284 0.000 3.677 1101 L HA -0.222 4.341 4.340 0.372 0.000 0.464 1101 L C 1.113 177.875 176.870 -0.180 0.000 1.278 1101 L CA 0.360 54.985 54.840 -0.358 0.000 0.806 1101 L CB -2.092 39.569 42.059 -0.663 0.000 1.610 1101 L HN 0.763 nan 8.230 nan 0.000 0.867 1102 G N -1.378 107.366 108.800 -0.092 0.000 2.137 1102 G HA2 -0.054 4.129 3.960 0.372 0.000 0.237 1102 G HA3 -0.054 4.129 3.960 0.372 0.000 0.237 1102 G C 0.449 175.388 174.900 0.064 0.000 1.002 1102 G CA 0.209 45.314 45.100 0.007 0.000 0.702 1102 G HN 1.329 nan 8.290 nan 0.000 0.515 1103 A N -0.208 122.644 122.820 0.054 0.000 2.406 1103 A HA 0.733 5.276 4.320 0.372 0.000 0.243 1103 A C 1.017 178.804 177.584 0.338 0.000 1.082 1103 A CA 0.983 53.115 52.037 0.158 0.000 0.786 1103 A CB 0.660 19.725 19.000 0.108 0.000 1.029 1103 A HN 1.640 nan 8.150 nan 0.000 0.495 1104 S N 1.372 117.246 115.700 0.290 0.000 2.523 1104 S HA 0.479 5.172 4.470 0.372 0.000 0.275 1104 S C -2.378 172.308 174.600 0.143 0.000 1.281 1104 S CA -1.404 56.939 58.200 0.239 0.000 1.050 1104 S CB 0.002 63.293 63.200 0.151 0.000 0.937 1104 S HN 0.479 nan 8.310 nan 0.000 0.492 1105 P HA 0.084 nan 4.420 nan 0.000 0.269 1105 P C -0.841 176.139 177.300 -0.534 0.000 1.217 1105 P CA 0.267 62.926 63.100 -0.736 0.000 0.783 1105 P CB -0.090 31.083 31.700 -0.877 0.000 0.898 1106 Y N -1.696 118.191 120.300 -0.689 0.000 3.027 1106 Y HA -0.170 4.607 4.550 0.377 0.000 0.195 1106 Y C -1.542 174.219 175.900 -0.231 0.000 1.381 1106 Y CA -0.398 57.459 58.100 -0.406 0.000 1.015 1106 Y CB -2.519 35.725 38.460 -0.360 0.000 1.329 1106 Y HN 0.371 nan 8.280 nan 0.000 0.462 1107 P HA 0.199 nan 4.420 nan 0.000 0.266 1107 P C 1.188 178.501 177.300 0.022 0.000 1.195 1107 P CA 1.469 64.580 63.100 0.018 0.000 0.768 1107 P CB 1.246 32.998 31.700 0.085 0.000 0.838 1108 G N 1.099 109.909 108.800 0.016 0.000 2.168 1108 G HA2 -0.189 3.994 3.960 0.372 0.000 0.263 1108 G HA3 -0.189 3.994 3.960 0.372 0.000 0.263 1108 G C -0.131 174.773 174.900 0.007 0.000 0.977 1108 G CA 0.063 45.172 45.100 0.014 0.000 0.659 1108 G HN 0.559 nan 8.290 nan 0.000 0.533 1109 V N 0.550 120.460 119.914 -0.007 0.000 2.448 1109 V HA 0.510 4.854 4.120 0.372 0.000 0.295 1109 V C 0.503 176.540 176.094 -0.095 0.000 1.025 1109 V CA -0.940 61.345 62.300 -0.024 0.000 0.859 1109 V CB 1.812 33.643 31.823 0.014 0.000 0.988 1109 V HN 0.406 nan 8.190 nan 0.000 0.431 1110 K N 4.711 125.064 120.400 -0.079 0.000 2.322 1110 K HA 0.331 4.875 4.320 0.372 0.000 0.283 1110 K C -0.317 176.170 176.600 -0.188 0.000 1.042 1110 K CA -0.592 55.630 56.287 -0.109 0.000 0.958 1110 K CB 0.599 33.064 32.500 -0.058 0.000 0.984 1110 K HN 0.514 nan 8.250 nan 0.000 0.473 1111 I N 6.326 126.724 120.570 -0.287 0.000 2.243 1111 I HA 0.056 4.449 4.170 0.372 0.000 0.297 1111 I C -0.007 175.999 176.117 -0.186 0.000 1.161 1111 I CA -0.050 60.978 61.300 -0.452 0.000 1.298 1111 I CB -1.286 36.352 38.000 -0.603 0.000 1.475 1111 I HN 0.739 nan 8.210 nan 0.000 0.561 1112 D N 3.776 124.143 120.400 -0.054 0.000 2.837 1112 D HA 0.164 5.027 4.640 0.372 0.000 0.294 1112 D C 0.871 177.197 176.300 0.044 0.000 1.158 1112 D CA -0.551 53.443 54.000 -0.009 0.000 1.073 1112 D CB 0.378 41.169 40.800 -0.016 0.000 1.419 1112 D HN 0.308 nan 8.370 nan 0.000 0.584 1113 E N -0.363 119.846 120.200 0.015 0.000 2.160 1113 E HA -0.295 4.278 4.350 0.372 0.000 0.195 1113 E C 1.338 177.959 176.600 0.036 0.000 0.991 1113 E CA 1.463 57.874 56.400 0.017 0.000 0.810 1113 E CB -0.140 29.568 29.700 0.014 0.000 0.742 1113 E HN 0.413 nan 8.360 nan 0.000 0.466 1114 E N 0.837 121.060 120.200 0.038 0.000 2.106 1114 E HA -0.176 4.397 4.350 0.372 0.000 0.192 1114 E C 1.679 178.296 176.600 0.029 0.000 0.984 1114 E CA 1.051 57.468 56.400 0.029 0.000 0.806 1114 E CB -0.456 29.260 29.700 0.026 0.000 0.750 1114 E HN 0.433 nan 8.360 nan 0.000 0.458 1115 F N 0.385 120.275 119.950 -0.099 0.000 2.095 1115 F HA -0.258 4.491 4.527 0.369 0.000 0.298 1115 F C 2.079 177.796 175.800 -0.139 0.000 1.104 1115 F CA 1.850 59.754 58.000 -0.161 0.000 1.232 1115 F CB -0.709 38.148 39.000 -0.238 0.000 0.987 1115 F HN 0.149 nan 8.300 nan 0.000 0.475 1116 C N 1.029 120.221 119.300 -0.180 0.000 2.429 1116 C HA -0.119 4.564 4.460 0.372 0.000 0.277 1116 C C 2.861 177.842 174.990 -0.016 0.000 1.262 1116 C CA 1.214 60.117 59.018 -0.190 0.000 1.733 1116 C CB -1.392 26.269 27.740 -0.132 0.000 2.010 1116 C HN 0.544 nan 8.230 nan 0.000 0.483 1117 R N 0.939 121.444 120.500 0.009 0.000 2.083 1117 R HA -0.144 4.419 4.340 0.372 0.000 0.237 1117 R C 2.406 178.656 176.300 -0.082 0.000 1.137 1117 R CA 1.605 57.701 56.100 -0.006 0.000 0.951 1117 R CB -0.265 30.033 30.300 -0.003 0.000 0.851 1117 R HN 0.518 nan 8.270 nan 0.000 0.434 1118 R N 0.042 120.466 120.500 -0.127 0.000 2.092 1118 R HA -0.110 4.453 4.340 0.372 0.000 0.231 1118 R C 2.351 178.544 176.300 -0.179 0.000 1.119 1118 R CA 1.027 57.047 56.100 -0.133 0.000 0.970 1118 R CB -0.352 29.880 30.300 -0.114 0.000 0.864 1118 R HN 0.185 nan 8.270 nan 0.000 0.440 1119 L N 1.621 122.654 121.223 -0.317 0.000 2.017 1119 L HA -0.183 4.380 4.340 0.372 0.000 0.208 1119 L C 2.256 179.047 176.870 -0.131 0.000 1.073 1119 L CA 1.815 56.481 54.840 -0.291 0.000 0.745 1119 L CB -0.346 41.386 42.059 -0.546 0.000 0.894 1119 L HN -0.012 nan 8.230 nan 0.000 0.432 1120 K N -0.642 119.680 120.400 -0.129 0.000 2.103 1120 K HA -0.267 4.277 4.320 0.372 0.000 0.207 1120 K C 2.083 178.620 176.600 -0.105 0.000 1.048 1120 K CA 1.871 58.077 56.287 -0.136 0.000 0.930 1120 K CB -0.121 32.251 32.500 -0.213 0.000 0.716 1120 K HN 0.452 nan 8.250 nan 0.000 0.444 1121 E N -1.451 118.695 120.200 -0.091 0.000 2.358 1121 E HA -0.074 4.500 4.350 0.372 0.000 0.195 1121 E C 0.618 177.188 176.600 -0.049 0.000 1.010 1121 E CA 0.773 57.132 56.400 -0.068 0.000 0.856 1121 E CB 0.248 29.911 29.700 -0.061 0.000 0.795 1121 E HN 0.553 nan 8.360 nan 0.000 0.504 1122 G N 0.274 109.050 108.800 -0.041 0.000 2.192 1122 G HA2 -0.188 3.995 3.960 0.372 0.000 0.193 1122 G HA3 -0.188 3.995 3.960 0.372 0.000 0.193 1122 G C 0.250 175.146 174.900 -0.007 0.000 0.999 1122 G CA 0.113 45.202 45.100 -0.017 0.000 0.659 1122 G HN 0.227 nan 8.290 nan 0.000 0.503 1123 T N 2.825 117.363 114.554 -0.026 0.000 2.888 1123 T HA 0.560 5.133 4.350 0.372 0.000 0.301 1123 T C 0.413 175.106 174.700 -0.011 0.000 1.001 1123 T CA 0.225 62.316 62.100 -0.014 0.000 1.147 1123 T CB 1.080 69.931 68.868 -0.029 0.000 0.931 1123 T HN 0.334 nan 8.240 nan 0.000 0.541 1124 R N 2.088 122.598 120.500 0.016 0.000 2.837 1124 R HA 0.436 5.000 4.340 0.372 0.000 0.271 1124 R C -0.069 176.220 176.300 -0.017 0.000 0.993 1124 R CA -1.061 55.014 56.100 -0.041 0.000 0.931 1124 R CB 1.251 31.598 30.300 0.078 0.000 1.206 1124 R HN 0.608 nan 8.270 nan 0.000 0.474 1125 M N 1.864 121.320 119.600 -0.240 0.000 2.250 1125 M HA 0.098 4.801 4.480 0.372 0.000 0.337 1125 M C 0.799 177.233 176.300 0.224 0.000 1.161 1125 M CA 0.792 55.972 55.300 -0.200 0.000 1.088 1125 M CB 0.292 32.437 32.600 -0.759 0.000 1.639 1125 M HN 0.135 nan 8.290 nan 0.000 0.447 1126 R N 1.250 121.857 120.500 0.179 0.000 2.774 1126 R HA 0.364 4.927 4.340 0.372 0.000 0.269 1126 R C 0.015 176.379 176.300 0.107 0.000 1.068 1126 R CA -0.444 55.747 56.100 0.152 0.000 1.180 1126 R CB 0.371 30.709 30.300 0.063 0.000 1.077 1126 R HN 0.806 nan 8.270 nan 0.000 0.513 1127 A N 3.785 126.299 122.820 -0.509 0.000 2.546 1127 A HA 0.141 4.684 4.320 0.372 0.000 0.243 1127 A C -1.820 175.622 177.584 -0.236 0.000 1.063 1127 A CA -0.893 50.702 52.037 -0.736 0.000 0.757 1127 A CB -0.467 17.930 19.000 -1.006 0.000 0.991 1127 A HN 0.451 nan 8.150 nan 0.000 0.503 1128 P HA 0.196 nan 4.420 nan 0.000 0.276 1128 P C -0.216 176.878 177.300 -0.343 0.000 1.261 1128 P CA -0.392 62.460 63.100 -0.413 0.000 0.800 1128 P CB 0.656 31.834 31.700 -0.871 0.000 1.066 1129 D N -0.647 119.489 120.400 -0.441 0.000 2.218 1129 D HA -0.124 4.740 4.640 0.372 0.000 0.204 1129 D C 0.846 176.704 176.300 -0.737 0.000 0.976 1129 D CA 1.772 55.386 54.000 -0.643 0.000 0.853 1129 D CB -0.335 39.908 40.800 -0.929 0.000 0.939 1129 D HN 0.488 nan 8.370 nan 0.000 0.481 1130 Y N -0.652 119.533 120.300 -0.192 0.000 2.584 1130 Y HA 0.220 4.993 4.550 0.372 0.000 0.254 1130 Y C 1.052 177.013 175.900 0.102 0.000 1.177 1130 Y CA -0.398 57.617 58.100 -0.141 0.000 1.216 1130 Y CB 0.288 38.462 38.460 -0.477 0.000 1.172 1130 Y HN -0.282 nan 8.280 nan 0.000 0.529 1131 T N 1.272 115.893 114.554 0.111 0.000 2.868 1131 T HA 0.273 4.847 4.350 0.372 0.000 0.292 1131 T C 0.622 175.315 174.700 -0.013 0.000 1.028 1131 T CA -0.219 61.889 62.100 0.013 0.000 1.059 1131 T CB 0.567 69.356 68.868 -0.131 0.000 0.991 1131 T HN 0.372 nan 8.240 nan 0.000 0.531 1132 T N 2.312 116.804 114.554 -0.103 0.000 2.927 1132 T HA 0.444 5.018 4.350 0.372 0.000 0.281 1132 T C -1.897 172.774 174.700 -0.048 0.000 0.998 1132 T CA -1.707 60.366 62.100 -0.044 0.000 1.019 1132 T CB 0.965 69.812 68.868 -0.036 0.000 1.061 1132 T HN 0.303 nan 8.240 nan 0.000 0.518 1133 P HA -0.061 nan 4.420 nan 0.000 0.215 1133 P C 1.206 178.523 177.300 0.028 0.000 1.153 1133 P CA 1.047 64.169 63.100 0.035 0.000 0.853 1133 P CB 0.054 31.773 31.700 0.031 0.000 0.788 1134 E N -1.190 119.007 120.200 -0.005 0.000 2.077 1134 E HA -0.150 4.423 4.350 0.372 0.000 0.193 1134 E C 2.011 178.592 176.600 -0.032 0.000 0.989 1134 E CA 1.297 57.700 56.400 0.005 0.000 0.800 1134 E CB -0.805 28.893 29.700 -0.003 0.000 0.746 1134 E HN 0.126 nan 8.360 nan 0.000 0.452 1135 M N -0.620 118.894 119.600 -0.144 0.000 2.175 1135 M HA -0.119 4.584 4.480 0.372 0.000 0.264 1135 M C 2.104 178.282 176.300 -0.203 0.000 1.063 1135 M CA 1.298 56.425 55.300 -0.288 0.000 1.119 1135 M CB -0.787 31.346 32.600 -0.779 0.000 1.377 1135 M HN 0.200 nan 8.290 nan 0.000 0.415 1136 Y N 1.371 121.524 120.300 -0.245 0.000 2.200 1136 Y HA -0.260 4.508 4.550 0.363 0.000 0.290 1136 Y C 2.592 178.389 175.900 -0.172 0.000 1.137 1136 Y CA 2.044 60.036 58.100 -0.180 0.000 1.163 1136 Y CB -0.553 37.849 38.460 -0.098 0.000 0.988 1136 Y HN 0.251 nan 8.280 nan 0.000 0.518 1137 Q N -0.152 119.529 119.800 -0.197 0.000 2.135 1137 Q HA -0.144 4.419 4.340 0.372 0.000 0.204 1137 Q C 2.090 177.915 176.000 -0.292 0.000 0.981 1137 Q CA 2.580 58.228 55.803 -0.259 0.000 0.856 1137 Q CB -0.701 27.971 28.738 -0.111 0.000 0.902 1137 Q HN 0.469 nan 8.270 nan 0.000 0.425 1138 T N 0.365 114.789 114.554 -0.216 0.000 2.746 1138 T HA -0.154 4.419 4.350 0.372 0.000 0.267 1138 T C 1.749 176.219 174.700 -0.383 0.000 1.039 1138 T CA 1.701 63.682 62.100 -0.200 0.000 1.142 1138 T CB -0.215 68.638 68.868 -0.025 0.000 0.866 1138 T HN 0.314 nan 8.240 nan 0.000 0.444 1139 M N 0.580 119.847 119.600 -0.555 0.000 2.065 1139 M HA -0.062 4.642 4.480 0.372 0.000 0.259 1139 M C 2.270 177.769 176.300 -1.335 0.000 1.069 1139 M CA 1.717 56.362 55.300 -1.092 0.000 1.110 1139 M CB -0.742 31.195 32.600 -1.105 0.000 1.328 1139 M HN 0.175 nan 8.290 nan 0.000 0.405 1140 L N -0.117 120.580 121.223 -0.877 0.000 2.042 1140 L HA -0.265 4.299 4.340 0.372 0.000 0.210 1140 L C 2.075 178.756 176.870 -0.316 0.000 1.076 1140 L CA 1.099 55.641 54.840 -0.498 0.000 0.749 1140 L CB -0.988 40.813 42.059 -0.431 0.000 0.893 1140 L HN 0.321 nan 8.230 nan 0.000 0.432 1141 D N -0.324 119.892 120.400 -0.306 0.000 2.123 1141 D HA -0.174 4.689 4.640 0.372 0.000 0.196 1141 D C 2.239 178.458 176.300 -0.136 0.000 0.992 1141 D CA 1.397 55.300 54.000 -0.162 0.000 0.833 1141 D CB -0.413 40.283 40.800 -0.174 0.000 0.954 1141 D HN 0.379 nan 8.370 nan 0.000 0.455 1142 C N 0.186 119.311 119.300 -0.292 0.000 2.419 1142 C HA -0.113 4.570 4.460 0.372 0.000 0.281 1142 C C 1.625 176.541 174.990 -0.123 0.000 1.336 1142 C CA -0.143 58.742 59.018 -0.222 0.000 1.770 1142 C CB -0.967 26.582 27.740 -0.318 0.000 1.929 1142 C HN 0.431 nan 8.230 nan 0.000 0.509 1143 W N 0.353 121.440 121.300 -0.356 0.000 3.305 1143 W HA 0.276 5.164 4.660 0.380 0.000 0.392 1143 W C 1.019 177.458 176.519 -0.134 0.000 1.121 1143 W CA -0.783 56.125 57.345 -0.728 0.000 1.909 1143 W CB -1.670 27.222 29.460 -0.947 0.000 1.065 1143 W HN 0.440 nan 8.180 nan 0.000 0.714 1144 H N 0.110 119.279 119.070 0.164 0.000 3.001 1144 H HA 0.037 4.815 4.556 0.370 0.000 0.334 1144 H C 1.545 177.072 175.328 0.332 0.000 1.034 1144 H CA 1.633 57.791 56.048 0.185 0.000 1.420 1144 H CB 1.181 31.000 29.762 0.095 0.000 1.405 1144 H HN 0.224 nan 8.280 nan 0.000 0.593 1145 G N 4.573 113.517 108.800 0.239 0.000 2.450 1145 G HA2 -0.151 4.033 3.960 0.372 0.000 0.220 1145 G HA3 -0.151 4.033 3.960 0.372 0.000 0.220 1145 G C 0.415 175.487 174.900 0.286 0.000 1.130 1145 G CA 0.286 45.540 45.100 0.256 0.000 0.760 1145 G HN 0.544 nan 8.290 nan 0.000 0.557 1146 E N 0.509 120.994 120.200 0.475 0.000 2.130 1146 E HA 0.202 4.775 4.350 0.372 0.000 0.284 1146 E C -1.542 175.145 176.600 0.146 0.000 1.018 1146 E CA -2.111 54.430 56.400 0.235 0.000 0.817 1146 E CB 1.798 31.594 29.700 0.161 0.000 1.078 1146 E HN 0.026 nan 8.360 nan 0.000 0.396 1147 P HA -0.220 nan 4.420 nan 0.000 0.216 1147 P C 1.380 178.694 177.300 0.023 0.000 1.154 1147 P CA 1.577 64.728 63.100 0.086 0.000 0.865 1147 P CB 0.235 31.971 31.700 0.061 0.000 0.789 1148 S N -1.756 113.937 115.700 -0.012 0.000 2.474 1148 S HA -0.115 4.578 4.470 0.372 0.000 0.235 1148 S C 1.706 176.241 174.600 -0.110 0.000 0.997 1148 S CA 0.737 58.909 58.200 -0.046 0.000 0.949 1148 S CB -0.821 62.357 63.200 -0.037 0.000 0.766 1148 S HN 0.094 nan 8.310 nan 0.000 0.517 1149 Q N 0.751 120.427 119.800 -0.206 0.000 2.392 1149 Q HA 0.282 4.845 4.340 0.372 0.000 0.203 1149 Q C 0.313 176.136 176.000 -0.295 0.000 0.917 1149 Q CA 0.181 55.747 55.803 -0.394 0.000 0.939 1149 Q CB 0.020 28.177 28.738 -0.969 0.000 1.063 1149 Q HN 0.629 nan 8.270 nan 0.000 0.516 1150 R N 2.094 122.516 120.500 -0.130 0.000 2.594 1150 R HA 0.176 4.739 4.340 0.372 0.000 0.272 1150 R C -2.082 174.159 176.300 -0.098 0.000 1.074 1150 R CA -1.431 54.639 56.100 -0.050 0.000 1.105 1150 R CB -0.193 30.127 30.300 0.033 0.000 1.008 1150 R HN -0.006 nan 8.270 nan 0.000 0.472 1151 P HA -0.034 nan 4.420 nan 0.000 0.269 1151 P C -0.282 176.908 177.300 -0.184 0.000 1.215 1151 P CA -0.155 62.864 63.100 -0.135 0.000 0.780 1151 P CB 0.512 32.130 31.700 -0.137 0.000 0.898 1152 T N -1.424 113.042 114.554 -0.146 0.000 2.849 1152 T HA 0.215 4.788 4.350 0.372 0.000 0.284 1152 T C 1.094 175.669 174.700 -0.208 0.000 1.004 1152 T CA -0.256 61.748 62.100 -0.160 0.000 1.021 1152 T CB 0.005 68.845 68.868 -0.047 0.000 1.013 1152 T HN 0.089 nan 8.240 nan 0.000 0.527 1153 F N 0.675 120.580 119.950 -0.075 0.000 2.171 1153 F HA -0.035 4.704 4.527 0.354 0.000 0.300 1153 F C 3.052 178.797 175.800 -0.092 0.000 1.090 1153 F CA 1.373 59.288 58.000 -0.141 0.000 1.293 1153 F CB -1.007 37.893 39.000 -0.166 0.000 1.013 1153 F HN 0.567 nan 8.300 nan 0.000 0.486 1154 S N -0.303 115.465 115.700 0.113 0.000 2.370 1154 S HA -0.222 4.471 4.470 0.372 0.000 0.226 1154 S C 1.924 176.564 174.600 0.067 0.000 1.033 1154 S CA 1.591 59.837 58.200 0.076 0.000 1.011 1154 S CB -0.375 62.860 63.200 0.058 0.000 0.852 1154 S HN 0.470 nan 8.310 nan 0.000 0.457 1155 E N 0.777 120.997 120.200 0.035 0.000 2.072 1155 E HA -0.069 4.504 4.350 0.372 0.000 0.191 1155 E C 2.053 178.700 176.600 0.079 0.000 0.985 1155 E CA 0.823 57.243 56.400 0.034 0.000 0.801 1155 E CB -0.262 29.426 29.700 -0.019 0.000 0.750 1155 E HN 0.401 nan 8.360 nan 0.000 0.452 1156 L N 0.478 121.733 121.223 0.054 0.000 2.046 1156 L HA -0.185 4.378 4.340 0.372 0.000 0.208 1156 L C 2.448 179.441 176.870 0.205 0.000 1.077 1156 L CA 0.693 55.605 54.840 0.120 0.000 0.747 1156 L CB -0.359 41.701 42.059 0.003 0.000 0.896 1156 L HN 0.052 nan 8.230 nan 0.000 0.432 1157 V N -0.070 119.939 119.914 0.157 0.000 2.287 1157 V HA -0.327 4.016 4.120 0.372 0.000 0.248 1157 V C 2.505 178.791 176.094 0.320 0.000 1.053 1157 V CA 2.154 64.578 62.300 0.206 0.000 1.027 1157 V CB -0.496 31.378 31.823 0.084 0.000 0.646 1157 V HN 0.537 nan 8.190 nan 0.000 0.447 1158 E N -0.349 119.983 120.200 0.219 0.000 2.031 1158 E HA -0.316 4.257 4.350 0.372 0.000 0.193 1158 E C 2.247 178.963 176.600 0.194 0.000 0.994 1158 E CA 1.921 58.434 56.400 0.189 0.000 0.800 1158 E CB -0.204 29.577 29.700 0.135 0.000 0.752 1158 E HN 0.775 nan 8.360 nan 0.000 0.447 1159 H N 0.351 119.483 119.070 0.104 0.000 2.293 1159 H HA -0.044 4.734 4.556 0.370 0.000 0.300 1159 H C 2.137 177.525 175.328 0.100 0.000 1.082 1159 H CA 1.938 58.032 56.048 0.078 0.000 1.308 1159 H CB -0.260 29.537 29.762 0.059 0.000 1.375 1159 H HN 0.139 nan 8.280 nan 0.000 0.495 1160 L N -0.705 120.624 121.223 0.176 0.000 2.093 1160 L HA -0.065 4.498 4.340 0.372 0.000 0.208 1160 L C 2.802 179.699 176.870 0.044 0.000 1.085 1160 L CA 1.050 55.986 54.840 0.160 0.000 0.755 1160 L CB -0.748 41.553 42.059 0.404 0.000 0.904 1160 L HN 0.482 nan 8.230 nan 0.000 0.435 1161 G N -0.076 108.772 108.800 0.079 0.000 2.418 1161 G HA2 -0.270 3.913 3.960 0.372 0.000 0.217 1161 G HA3 -0.270 3.913 3.960 0.372 0.000 0.217 1161 G C 1.414 176.166 174.900 -0.246 0.000 1.158 1161 G CA 0.693 45.579 45.100 -0.355 0.000 0.771 1161 G HN 0.303 nan 8.290 nan 0.000 0.545 1162 N N 0.540 119.170 118.700 -0.118 0.000 2.120 1162 N HA -0.031 4.932 4.740 0.372 0.000 0.188 1162 N C 2.334 177.752 175.510 -0.155 0.000 1.024 1162 N CA 0.740 53.719 53.050 -0.119 0.000 0.852 1162 N CB -0.371 38.075 38.487 -0.069 0.000 1.003 1162 N HN 0.295 nan 8.380 nan 0.000 0.424 1163 L N 0.333 121.436 121.223 -0.200 0.000 2.083 1163 L HA -0.143 4.420 4.340 0.372 0.000 0.209 1163 L C 2.299 179.093 176.870 -0.127 0.000 1.083 1163 L CA 0.575 55.309 54.840 -0.176 0.000 0.752 1163 L CB -0.396 41.536 42.059 -0.211 0.000 0.899 1163 L HN 0.133 nan 8.230 nan 0.000 0.433 1164 L N -0.103 121.026 121.223 -0.156 0.000 2.027 1164 L HA -0.242 4.321 4.340 0.372 0.000 0.206 1164 L C 2.621 179.392 176.870 -0.166 0.000 1.074 1164 L CA 1.759 56.498 54.840 -0.168 0.000 0.745 1164 L CB -0.696 41.187 42.059 -0.293 0.000 0.898 1164 L HN 0.274 nan 8.230 nan 0.000 0.433 1165 Q N -0.688 119.000 119.800 -0.187 0.000 2.061 1165 Q HA -0.258 4.306 4.340 0.372 0.000 0.204 1165 Q C 2.113 178.046 176.000 -0.111 0.000 0.984 1165 Q CA 2.122 57.837 55.803 -0.146 0.000 0.846 1165 Q CB -0.256 28.401 28.738 -0.135 0.000 0.902 1165 Q HN 0.651 nan 8.270 nan 0.000 0.421 1166 A N 0.862 123.620 122.820 -0.102 0.000 1.883 1166 A HA -0.281 4.262 4.320 0.372 0.000 0.217 1166 A C 1.823 179.360 177.584 -0.079 0.000 1.186 1166 A CA 1.931 53.918 52.037 -0.084 0.000 0.624 1166 A CB -1.071 17.883 19.000 -0.078 0.000 0.822 1166 A HN 0.615 nan 8.150 nan 0.000 0.444 1167 N N -0.234 118.420 118.700 -0.076 0.000 2.084 1167 N HA -0.079 4.884 4.740 0.372 0.000 0.190 1167 N C 1.748 177.218 175.510 -0.067 0.000 1.030 1167 N CA 1.803 54.816 53.050 -0.062 0.000 0.849 1167 N CB -0.311 38.156 38.487 -0.033 0.000 1.012 1167 N HN 0.378 nan 8.380 nan 0.000 0.423 1168 A N -0.318 122.457 122.820 -0.075 0.000 2.019 1168 A HA -0.109 4.435 4.320 0.372 0.000 0.219 1168 A C 1.849 179.402 177.584 -0.051 0.000 1.164 1168 A CA 1.279 53.276 52.037 -0.068 0.000 0.644 1168 A CB -0.230 18.716 19.000 -0.089 0.000 0.805 1168 A HN 0.495 nan 8.150 nan 0.000 0.449 1169 Q N -1.189 118.570 119.800 -0.068 0.000 2.317 1169 Q HA -0.023 4.540 4.340 0.372 0.000 0.220 1169 Q C 1.986 177.953 176.000 -0.055 0.000 0.873 1169 Q CA 0.493 56.251 55.803 -0.076 0.000 0.936 1169 Q CB 0.214 28.891 28.738 -0.103 0.000 1.105 1169 Q HN 0.962 nan 8.270 nan 0.000 0.520 1170 Q N 0.629 120.392 119.800 -0.060 0.000 2.167 1170 Q HA -0.088 4.475 4.340 0.372 0.000 0.202 1170 Q C 0.279 176.248 176.000 -0.051 0.000 0.970 1170 Q CA 0.904 56.667 55.803 -0.066 0.000 0.855 1170 Q CB -0.130 28.551 28.738 -0.094 0.000 0.911 1170 Q HN -0.000 nan 8.270 nan 0.000 0.438 1171 D N 0.864 121.241 120.400 -0.038 0.000 2.336 1171 D HA 0.042 4.905 4.640 0.372 0.000 0.249 1171 D C 0.068 176.451 176.300 0.138 0.000 1.213 1171 D CA -0.209 53.791 54.000 0.001 0.000 0.870 1171 D CB 0.775 41.556 40.800 -0.032 0.000 1.076 1171 D HN 0.061 nan 8.370 nan 0.000 0.483 1172 R N 2.491 123.067 120.500 0.126 0.000 2.334 1172 R HA 0.003 4.566 4.340 0.372 0.000 0.220 1172 R C 1.309 177.691 176.300 0.136 0.000 0.917 1172 R CA -0.109 56.114 56.100 0.205 0.000 1.073 1172 R CB -0.975 29.391 30.300 0.110 0.000 1.056 1172 R HN 0.639 nan 8.270 nan 0.000 0.506 1173 H N 0.904 119.955 119.070 -0.032 0.000 2.292 1173 H HA -0.164 4.615 4.556 0.372 0.000 0.292 1173 H C 1.058 176.219 175.328 -0.279 0.000 1.100 1173 H CA 2.100 58.042 56.048 -0.177 0.000 1.238 1173 H CB 0.123 29.720 29.762 -0.276 0.000 1.355 1173 H HN 0.227 nan 8.280 nan 0.000 0.484 1174 H N -0.782 118.162 119.070 -0.211 0.000 2.533 1174 H HA 0.044 4.823 4.556 0.371 0.000 0.271 1174 H C 0.242 175.239 175.328 -0.552 0.000 1.000 1174 H CA 0.506 56.305 56.048 -0.415 0.000 1.149 1174 H CB 0.199 29.718 29.762 -0.405 0.000 1.375 1174 H HN 0.621 nan 8.280 nan 0.000 0.582 1175 H N -0.471 118.647 119.070 0.079 0.000 2.528 1175 H HA 0.071 4.850 4.556 0.371 0.000 0.256 1175 H C 0.756 176.102 175.328 0.031 0.000 1.204 1175 H CA -0.246 55.834 56.048 0.054 0.000 0.955 1175 H CB 0.367 30.152 29.762 0.037 0.000 1.817 1175 H HN 0.395 nan 8.280 nan 0.000 0.579 1176 H N 0.000 119.070 119.070 -0.000 0.000 2.539 1176 H HA 0.000 4.779 4.556 0.371 0.000 0.296 1176 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 1176 H CB 0.000 29.721 29.762 -0.068 0.000 1.292 1176 H HN 0.000 nan 8.280 nan 0.000 0.496