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 2rl5_1_A DATA FIRST_RESID 815 DATA SEQUENCE EHAERLPYDA SKWEFPRDRL KLGKPLGRXX XGQVIEADAF GIDKTATCRT 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 CDFGLXXXXX XXXXXXXXXD DATA SEQUENCE ARLPLKWMAP ETIFDRVYTI QSDVWSFGVL LWEIFSLGAS PYPGVKIDEE DATA SEQUENCE FCRRLKEGTR MRAPDYTTPE MYQTMLDCWH GEPSQRPTFS ELVEHLGNLL DATA SEQUENCE QANAQQDRHH H 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 0.000 176.527 176.600 -0.122 0.000 1.382 815 E CA 0.000 56.284 56.400 -0.194 0.000 0.976 815 E CB 0.000 29.613 29.700 -0.145 0.000 0.812 816 H N 0.130 119.170 119.070 -0.049 0.000 2.839 816 H HA -0.215 4.341 4.556 0.000 0.000 0.298 816 H C 1.006 176.301 175.328 -0.055 0.000 1.224 816 H CA 0.808 56.828 56.048 -0.047 0.000 1.144 816 H CB -1.669 28.073 29.762 -0.035 0.000 1.372 816 H HN 0.684 nan 8.280 nan 0.000 0.408 817 A N 0.939 123.760 122.820 0.003 0.000 2.019 817 A HA -0.199 4.121 4.320 0.000 0.000 0.219 817 A C 2.265 179.838 177.584 -0.019 0.000 1.164 817 A CA 1.526 53.547 52.037 -0.027 0.000 0.644 817 A CB -0.185 18.777 19.000 -0.063 0.000 0.805 817 A HN 0.627 nan 8.150 nan 0.000 0.449 818 E N 0.516 120.706 120.200 -0.017 0.000 2.396 818 E HA -0.206 4.144 4.350 0.000 0.000 0.200 818 E C 1.157 177.736 176.600 -0.034 0.000 1.023 818 E CA 0.960 57.336 56.400 -0.041 0.000 0.857 818 E CB -0.331 29.332 29.700 -0.062 0.000 0.775 818 E HN 0.683 nan 8.360 nan 0.000 0.525 819 R N 0.537 121.034 120.500 -0.006 0.000 2.427 819 R HA 0.344 4.684 4.340 0.000 0.000 0.262 819 R C 0.470 176.776 176.300 0.010 0.000 0.943 819 R CA -0.247 55.850 56.100 -0.005 0.000 1.081 819 R CB 0.372 30.666 30.300 -0.011 0.000 1.166 819 R HN 0.120 nan 8.270 nan 0.000 0.534 820 L N 1.862 123.094 121.223 0.015 0.000 2.453 820 L HA 0.234 4.574 4.340 0.000 0.000 0.261 820 L C -1.935 174.977 176.870 0.069 0.000 1.179 820 L CA -1.917 52.941 54.840 0.031 0.000 0.813 820 L CB 0.143 42.214 42.059 0.020 0.000 1.110 820 L HN -0.261 nan 8.230 nan 0.000 0.466 821 P HA -0.033 nan 4.420 nan 0.000 0.267 821 P C -1.512 175.908 177.300 0.200 0.000 1.200 821 P CA 0.261 63.433 63.100 0.119 0.000 0.772 821 P CB 0.228 31.982 31.700 0.090 0.000 0.855 822 Y N 2.113 122.454 120.300 0.068 0.000 2.326 822 Y HA 0.252 4.802 4.550 0.000 0.000 0.331 822 Y C -0.336 175.648 175.900 0.139 0.000 0.962 822 Y CA -1.020 57.141 58.100 0.100 0.000 1.167 822 Y CB 0.996 39.502 38.460 0.077 0.000 1.148 822 Y HN 0.254 nan 8.280 nan 0.000 0.463 823 D N 5.498 125.768 120.400 -0.216 0.000 2.470 823 D HA 0.199 4.839 4.640 0.000 0.000 0.226 823 D C 0.934 176.942 176.300 -0.485 0.000 1.196 823 D CA 0.593 54.468 54.000 -0.209 0.000 0.979 823 D CB 0.946 41.722 40.800 -0.039 0.000 1.059 823 D HN 0.851 nan 8.370 nan 0.000 0.515 824 A N 2.774 125.312 122.820 -0.469 0.000 1.908 824 A HA -0.218 4.102 4.320 0.000 0.000 0.218 824 A C 2.220 179.723 177.584 -0.135 0.000 1.181 824 A CA 1.953 53.805 52.037 -0.308 0.000 0.627 824 A CB -0.533 18.490 19.000 0.038 0.000 0.818 824 A HN 0.594 nan 8.150 nan 0.000 0.445 825 S N -0.469 115.163 115.700 -0.114 0.000 2.440 825 S HA -0.182 4.288 4.470 0.000 0.000 0.238 825 S C 1.753 176.261 174.600 -0.154 0.000 1.010 825 S CA 1.679 59.823 58.200 -0.093 0.000 0.972 825 S CB -0.210 62.943 63.200 -0.078 0.000 0.774 825 S HN 0.689 nan 8.310 nan 0.000 0.501 826 K N -0.719 119.530 120.400 -0.252 0.000 2.276 826 K HA 0.155 4.475 4.320 0.000 0.000 0.198 826 K C 1.110 177.346 176.600 -0.606 0.000 1.052 826 K CA 0.455 56.456 56.287 -0.476 0.000 0.984 826 K CB 0.015 32.131 32.500 -0.641 0.000 0.836 826 K HN 0.548 nan 8.250 nan 0.000 0.490 827 W N 1.161 122.399 121.300 -0.103 0.000 2.871 827 W HA 0.261 4.921 4.660 0.000 0.000 0.267 827 W C 0.044 176.649 176.519 0.143 0.000 1.180 827 W CA -0.667 56.689 57.345 0.019 0.000 1.463 827 W CB 0.327 29.824 29.460 0.063 0.000 0.966 827 W HN -0.063 nan 8.180 nan 0.000 0.605 828 E N 1.438 121.834 120.200 0.327 0.000 2.465 828 E HA 0.051 4.401 4.350 0.000 0.000 0.260 828 E C -1.172 175.624 176.600 0.325 0.000 0.980 828 E CA 0.234 56.840 56.400 0.344 0.000 0.927 828 E CB 0.056 29.910 29.700 0.257 0.000 0.934 828 E HN -0.046 nan 8.360 nan 0.000 0.459 829 F N 5.503 125.541 119.950 0.146 0.000 2.529 829 F HA 0.484 5.011 4.527 0.000 0.000 0.320 829 F C -2.319 173.535 175.800 0.089 0.000 1.118 829 F CA -2.757 55.304 58.000 0.103 0.000 0.915 829 F CB 1.747 40.812 39.000 0.108 0.000 1.161 829 F HN 0.385 nan 8.300 nan 0.000 0.445 830 P HA 0.203 nan 4.420 nan 0.000 0.267 830 P C 0.282 177.423 177.300 -0.266 0.000 1.209 830 P CA 0.139 63.040 63.100 -0.332 0.000 0.763 830 P CB 0.630 32.107 31.700 -0.372 0.000 0.816 831 R N 2.778 123.241 120.500 -0.062 0.000 2.127 831 R HA -0.146 4.194 4.340 0.000 0.000 0.238 831 R C 1.400 177.697 176.300 -0.006 0.000 1.134 831 R CA 1.763 57.872 56.100 0.016 0.000 0.975 831 R CB -0.428 29.888 30.300 0.027 0.000 0.865 831 R HN 0.655 nan 8.270 nan 0.000 0.447 832 D N 0.354 120.722 120.400 -0.052 0.000 2.310 832 D HA -0.176 4.465 4.640 0.000 0.000 0.212 832 D C 1.033 177.310 176.300 -0.039 0.000 0.965 832 D CA 0.727 54.701 54.000 -0.043 0.000 0.879 832 D CB -0.212 40.556 40.800 -0.052 0.000 0.921 832 D HN 0.209 nan 8.370 nan 0.000 0.510 833 R N -0.209 120.241 120.500 -0.084 0.000 2.449 833 R HA 0.262 4.602 4.340 0.000 0.000 0.262 833 R C -0.452 176.000 176.300 0.252 0.000 1.006 833 R CA -0.312 55.801 56.100 0.021 0.000 1.104 833 R CB 0.189 30.370 30.300 -0.198 0.000 1.206 833 R HN 0.067 nan 8.270 nan 0.000 0.538 834 L N 0.374 121.709 121.223 0.186 0.000 2.386 834 L HA 0.325 4.665 4.340 0.000 0.000 0.271 834 L C -0.715 176.215 176.870 0.100 0.000 0.993 834 L CA -0.529 54.442 54.840 0.219 0.000 0.819 834 L CB 1.900 44.104 42.059 0.242 0.000 1.294 834 L HN -0.187 nan 8.230 nan 0.000 0.414 835 K N 5.255 125.699 120.400 0.074 0.000 2.624 835 K HA 0.443 4.763 4.320 0.000 0.000 0.200 835 K C -1.168 175.438 176.600 0.011 0.000 1.036 835 K CA -0.479 55.824 56.287 0.027 0.000 1.029 835 K CB 0.399 32.906 32.500 0.011 0.000 1.317 835 K HN 0.588 nan 8.250 nan 0.000 0.555 836 L N 2.714 123.945 121.223 0.014 0.000 2.540 836 L HA 0.080 4.420 4.340 0.000 0.000 0.276 836 L C 1.055 177.917 176.870 -0.013 0.000 1.212 836 L CA 0.175 55.017 54.840 0.002 0.000 0.893 836 L CB 0.278 42.343 42.059 0.010 0.000 1.138 836 L HN 0.725 nan 8.230 nan 0.000 0.491 837 G N 3.437 112.221 108.800 -0.027 0.000 3.099 837 G HA2 0.349 4.309 3.960 0.000 0.000 0.151 837 G HA3 0.349 4.309 3.960 0.000 0.000 0.151 837 G C -0.553 174.334 174.900 -0.022 0.000 1.265 837 G CA -0.713 44.367 45.100 -0.033 0.000 0.981 837 G HN 0.502 nan 8.290 nan 0.000 0.601 838 K N 1.023 121.409 120.400 -0.024 0.000 2.258 838 K HA 0.299 4.619 4.320 0.000 0.000 0.264 838 K C -2.405 174.198 176.600 0.006 0.000 1.007 838 K CA -1.050 55.233 56.287 -0.007 0.000 0.941 838 K CB 0.985 33.483 32.500 -0.005 0.000 0.966 838 K HN 0.107 nan 8.250 nan 0.000 0.480 839 P HA 0.061 nan 4.420 nan 0.000 0.275 839 P C -0.132 177.196 177.300 0.047 0.000 1.228 839 P CA 0.015 63.133 63.100 0.030 0.000 0.786 839 P CB 0.596 32.309 31.700 0.023 0.000 0.927 840 L N 0.733 121.999 121.223 0.072 0.000 2.575 840 L HA 0.466 4.806 4.340 0.000 0.000 0.228 840 L C 1.005 177.917 176.870 0.071 0.000 1.075 840 L CA 0.244 55.141 54.840 0.096 0.000 0.867 840 L CB 0.125 42.281 42.059 0.162 0.000 1.097 840 L HN 0.573 nan 8.230 nan 0.000 0.485 841 G N 0.523 109.362 108.800 0.065 0.000 2.361 841 G HA2 0.445 4.405 3.960 0.000 0.000 0.299 841 G HA3 0.445 4.405 3.960 0.000 0.000 0.299 841 G C -1.620 173.310 174.900 0.051 0.000 1.544 841 G CA -0.773 44.351 45.100 0.041 0.000 0.860 841 G HN 0.103 nan 8.290 nan 0.000 0.610 847 Q N -0.858 118.955 119.800 0.022 0.000 2.443 847 Q HA 0.557 4.897 4.340 0.000 0.000 0.258 847 Q C -1.793 174.234 176.000 0.044 0.000 0.967 847 Q CA -0.917 54.908 55.803 0.035 0.000 0.951 847 Q CB 1.984 30.736 28.738 0.023 0.000 1.459 847 Q HN 0.561 nan 8.270 nan 0.000 0.415 848 V N 3.791 123.748 119.914 0.071 0.000 2.439 848 V HA 0.555 4.675 4.120 0.000 0.000 0.282 848 V C -0.097 176.042 176.094 0.076 0.000 1.039 848 V CA -0.303 62.046 62.300 0.082 0.000 0.913 848 V CB 1.047 32.947 31.823 0.129 0.000 0.983 848 V HN 0.697 nan 8.190 nan 0.000 0.460 849 I N 3.033 123.639 120.570 0.060 0.000 2.569 849 I HA 0.438 4.608 4.170 0.000 0.000 0.296 849 I C 0.101 176.237 176.117 0.032 0.000 1.028 849 I CA -0.615 60.711 61.300 0.043 0.000 1.082 849 I CB 2.320 40.334 38.000 0.023 0.000 1.264 849 I HN 0.621 nan 8.210 nan 0.000 0.429 850 E N 3.660 123.859 120.200 -0.001 0.000 2.343 850 E HA 0.660 5.010 4.350 0.000 0.000 0.269 850 E C -0.988 175.547 176.600 -0.108 0.000 1.047 850 E CA -0.285 56.055 56.400 -0.101 0.000 0.874 850 E CB 1.283 30.876 29.700 -0.178 0.000 1.033 850 E HN 0.716 nan 8.360 nan 0.000 0.409 851 A N 3.807 126.536 122.820 -0.151 0.000 2.599 851 A HA 0.402 4.722 4.320 0.000 0.000 0.290 851 A C -1.669 175.860 177.584 -0.093 0.000 1.101 851 A CA -0.860 51.126 52.037 -0.086 0.000 0.674 851 A CB 1.570 20.557 19.000 -0.021 0.000 1.277 851 A HN 0.641 nan 8.150 nan 0.000 0.419 852 D N 0.481 120.863 120.400 -0.030 0.000 2.256 852 D HA 0.613 5.253 4.640 0.000 0.000 0.246 852 D C -0.435 175.913 176.300 0.081 0.000 1.042 852 D CA 0.179 54.181 54.000 0.003 0.000 0.841 852 D CB 2.075 42.882 40.800 0.011 0.000 1.223 852 D HN 0.822 nan 8.370 nan 0.000 0.470 853 A N 1.911 124.790 122.820 0.098 0.000 2.342 853 A HA 0.503 4.823 4.320 0.000 0.000 0.323 853 A C -1.213 176.554 177.584 0.304 0.000 1.125 853 A CA -0.675 51.480 52.037 0.196 0.000 0.785 853 A CB 0.947 19.925 19.000 -0.037 0.000 1.221 853 A HN 0.436 nan 8.150 nan 0.000 0.463 854 F N 2.900 123.019 119.950 0.281 0.000 2.350 854 F HA 0.506 5.033 4.527 0.000 0.000 0.365 854 F C 1.162 177.107 175.800 0.241 0.000 1.122 854 F CA 0.074 58.188 58.000 0.189 0.000 1.139 854 F CB 0.646 39.714 39.000 0.114 0.000 1.220 854 F HN 1.187 nan 8.300 nan 0.000 0.499 855 G N 6.621 115.270 108.800 -0.251 0.000 2.359 855 G HA2 -0.324 3.636 3.960 0.000 0.000 0.298 855 G HA3 -0.324 3.636 3.960 0.000 0.000 0.298 855 G C 0.833 175.750 174.900 0.028 0.000 1.030 855 G CA 0.616 45.569 45.100 -0.244 0.000 1.149 855 G HN 0.859 nan 8.290 nan 0.000 0.512 856 I N -0.635 119.949 120.570 0.023 0.000 3.226 856 I HA 0.186 4.356 4.170 0.000 0.000 0.277 856 I C 0.753 176.826 176.117 -0.074 0.000 1.243 856 I CA 0.927 62.190 61.300 -0.062 0.000 1.459 856 I CB 0.188 37.926 38.000 -0.436 0.000 1.093 856 I HN 0.509 nan 8.210 nan 0.000 0.453 857 D N -1.086 119.271 120.400 -0.072 0.000 2.579 857 D HA 0.206 4.846 4.640 0.000 0.000 0.257 857 D C -0.497 175.758 176.300 -0.075 0.000 1.176 857 D CA -0.792 53.161 54.000 -0.077 0.000 0.914 857 D CB 0.722 41.477 40.800 -0.074 0.000 1.431 857 D HN -0.191 nan 8.370 nan 0.000 0.454 858 K N -0.388 119.966 120.400 -0.077 0.000 3.041 858 K HA 0.202 4.522 4.320 0.000 0.000 0.243 858 K C 0.294 176.858 176.600 -0.060 0.000 1.167 858 K CA 0.085 56.330 56.287 -0.071 0.000 1.235 858 K CB -0.055 32.402 32.500 -0.071 0.000 1.205 858 K HN 0.604 nan 8.250 nan 0.000 0.448 859 T N -3.575 110.946 114.554 -0.054 0.000 3.058 859 T HA 0.425 4.775 4.350 0.000 0.000 0.278 859 T C 0.178 174.860 174.700 -0.030 0.000 0.974 859 T CA -0.260 61.816 62.100 -0.040 0.000 0.893 859 T CB 0.723 69.570 68.868 -0.035 0.000 1.138 859 T HN 0.079 nan 8.240 nan 0.000 0.529 860 A N 0.686 123.483 122.820 -0.039 0.000 2.596 860 A HA 0.528 4.848 4.320 0.000 0.000 0.305 860 A C 0.793 178.346 177.584 -0.052 0.000 1.032 860 A CA -0.041 51.979 52.037 -0.029 0.000 0.776 860 A CB 0.021 19.016 19.000 -0.008 0.000 1.253 860 A HN 0.344 nan 8.150 nan 0.000 0.402 861 T N -1.800 112.722 114.554 -0.054 0.000 2.915 861 T HA 0.102 4.452 4.350 0.000 0.000 0.269 861 T C 0.872 175.544 174.700 -0.046 0.000 1.071 861 T CA 1.409 63.434 62.100 -0.126 0.000 1.132 861 T CB -0.421 68.402 68.868 -0.075 0.000 0.878 861 T HN 1.448 nan 8.240 nan 0.000 0.479 862 C N 1.396 120.730 119.300 0.055 0.000 2.712 862 C HA 0.848 5.308 4.460 0.000 0.000 0.308 862 C C -0.692 174.333 174.990 0.057 0.000 1.201 862 C CA -1.109 57.982 59.018 0.121 0.000 1.554 862 C CB 1.401 29.235 27.740 0.156 0.000 2.117 862 C HN 0.777 nan 8.230 nan 0.000 0.480 863 R N 2.977 123.507 120.500 0.050 0.000 2.629 863 R HA 0.469 4.809 4.340 0.000 0.000 0.266 863 R C -1.275 175.022 176.300 -0.006 0.000 1.051 863 R CA -0.222 55.889 56.100 0.018 0.000 0.895 863 R CB 1.586 31.889 30.300 0.005 0.000 1.246 863 R HN 0.716 nan 8.270 nan 0.000 0.459 864 T N 2.797 117.335 114.554 -0.026 0.000 2.897 864 T HA 0.461 4.811 4.350 0.000 0.000 0.294 864 T C -0.118 174.549 174.700 -0.055 0.000 1.004 864 T CA -0.200 61.827 62.100 -0.122 0.000 1.106 864 T CB 1.098 69.811 68.868 -0.259 0.000 0.949 864 T HN 0.458 nan 8.240 nan 0.000 0.520 865 V N -1.041 118.811 119.914 -0.103 0.000 3.206 865 V HA 1.004 5.124 4.120 0.000 0.000 0.305 865 V C -0.991 175.123 176.094 0.033 0.000 1.257 865 V CA -1.614 60.697 62.300 0.018 0.000 1.057 865 V CB 1.625 33.435 31.823 -0.021 0.000 1.075 865 V HN 1.032 nan 8.190 nan 0.000 0.443 866 A N 0.937 123.834 122.820 0.128 0.000 2.318 866 A HA 0.901 5.221 4.320 0.000 0.000 0.324 866 A C -0.806 176.817 177.584 0.065 0.000 1.170 866 A CA -0.696 51.427 52.037 0.143 0.000 0.810 866 A CB 1.559 20.688 19.000 0.214 0.000 1.198 866 A HN 1.464 nan 8.150 nan 0.000 0.484 867 V N 2.627 122.571 119.914 0.050 0.000 2.487 867 V HA 0.426 4.546 4.120 0.000 0.000 0.298 867 V C -0.022 176.091 176.094 0.032 0.000 1.028 867 V CA -0.660 61.660 62.300 0.033 0.000 0.860 867 V CB 1.688 33.530 31.823 0.031 0.000 0.991 867 V HN 0.910 nan 8.190 nan 0.000 0.427 868 K N 6.559 126.970 120.400 0.018 0.000 2.265 868 K HA 0.808 5.128 4.320 0.000 0.000 0.267 868 K C -0.659 175.941 176.600 -0.001 0.000 0.994 868 K CA -0.530 55.764 56.287 0.011 0.000 0.860 868 K CB 1.116 33.615 32.500 -0.003 0.000 1.099 868 K HN 0.847 nan 8.250 nan 0.000 0.448 869 M N 2.684 122.281 119.600 -0.004 0.000 2.593 869 M HA 0.411 4.891 4.480 0.000 0.000 0.290 869 M C -1.177 175.103 176.300 -0.034 0.000 1.244 869 M CA -1.143 54.144 55.300 -0.022 0.000 0.857 869 M CB 1.369 33.960 32.600 -0.014 0.000 1.738 869 M HN 0.300 nan 8.290 nan 0.000 0.461 870 L N 2.450 123.633 121.223 -0.065 0.000 2.456 870 L HA 0.266 4.606 4.340 0.000 0.000 0.272 870 L C 0.614 177.453 176.870 -0.051 0.000 1.189 870 L CA -0.074 54.721 54.840 -0.074 0.000 0.846 870 L CB 0.410 42.383 42.059 -0.142 0.000 1.111 870 L HN 0.750 nan 8.230 nan 0.000 0.475 871 K N 1.541 121.920 120.400 -0.035 0.000 2.202 871 K HA 0.069 4.389 4.320 0.000 0.000 0.238 871 K C 0.054 176.638 176.600 -0.026 0.000 1.070 871 K CA -0.453 55.821 56.287 -0.022 0.000 0.859 871 K CB 0.244 32.737 32.500 -0.011 0.000 1.140 871 K HN 0.498 nan 8.250 nan 0.000 0.515 872 E N 0.360 120.550 120.200 -0.016 0.000 2.324 872 E HA 0.043 4.393 4.350 0.000 0.000 0.271 872 E C -0.171 176.423 176.600 -0.010 0.000 1.028 872 E CA 0.092 56.484 56.400 -0.014 0.000 0.890 872 E CB 0.284 29.979 29.700 -0.008 0.000 1.004 872 E HN 0.687 nan 8.360 nan 0.000 0.431 873 G N 3.259 112.053 108.800 -0.011 0.000 2.352 873 G HA2 -0.183 3.777 3.960 0.000 0.000 0.283 873 G HA3 -0.183 3.777 3.960 0.000 0.000 0.283 873 G C -0.054 174.848 174.900 0.004 0.000 0.946 873 G CA 0.309 45.409 45.100 0.000 0.000 1.317 873 G HN 0.642 nan 8.290 nan 0.000 0.478 874 A N 1.365 124.184 122.820 -0.003 0.000 2.295 874 A HA 0.947 5.267 4.320 0.000 0.000 0.318 874 A C 1.043 178.649 177.584 0.036 0.000 1.134 874 A CA 0.511 52.551 52.037 0.005 0.000 0.827 874 A CB 0.635 19.624 19.000 -0.018 0.000 1.136 874 A HN 1.991 nan 8.150 nan 0.000 0.493 875 T N -1.010 113.572 114.554 0.047 0.000 2.791 875 T HA -0.008 4.342 4.350 0.000 0.000 0.323 875 T C 1.132 175.908 174.700 0.127 0.000 1.082 875 T CA 0.759 62.908 62.100 0.082 0.000 1.084 875 T CB 0.123 69.031 68.868 0.068 0.000 0.992 875 T HN 0.764 nan 8.240 nan 0.000 0.547 876 H N 0.235 119.341 119.070 0.061 0.000 2.457 876 H HA -0.066 4.490 4.556 0.000 0.000 0.294 876 H C 2.162 177.527 175.328 0.062 0.000 1.064 876 H CA 1.758 57.850 56.048 0.073 0.000 1.330 876 H CB -0.183 29.597 29.762 0.029 0.000 1.395 876 H HN 0.709 nan 8.280 nan 0.000 0.541 877 S N 0.063 115.805 115.700 0.070 0.000 2.383 877 S HA -0.104 4.366 4.470 0.000 0.000 0.227 877 S C 1.904 176.490 174.600 -0.024 0.000 1.026 877 S CA 1.204 59.410 58.200 0.010 0.000 0.981 877 S CB -0.006 63.228 63.200 0.056 0.000 0.818 877 S HN 0.581 nan 8.310 nan 0.000 0.472 878 E N -0.597 119.608 120.200 0.008 0.000 2.152 878 E HA -0.127 4.223 4.350 0.000 0.000 0.192 878 E C 1.839 178.451 176.600 0.020 0.000 0.983 878 E CA 0.916 57.320 56.400 0.005 0.000 0.818 878 E CB -0.203 29.502 29.700 0.008 0.000 0.758 878 E HN 0.732 nan 8.360 nan 0.000 0.467 879 H N 0.635 119.637 119.070 -0.113 0.000 2.357 879 H HA -0.007 4.549 4.556 0.000 0.000 0.301 879 H C 2.115 177.340 175.328 -0.172 0.000 1.082 879 H CA 1.039 57.007 56.048 -0.134 0.000 1.342 879 H CB 0.316 29.990 29.762 -0.146 0.000 1.389 879 H HN -0.058 nan 8.280 nan 0.000 0.511 880 R N 0.155 120.572 120.500 -0.139 0.000 2.081 880 R HA -0.091 4.249 4.340 0.000 0.000 0.235 880 R C 2.609 178.863 176.300 -0.076 0.000 1.131 880 R CA 0.954 56.947 56.100 -0.179 0.000 0.960 880 R CB -0.203 29.965 30.300 -0.219 0.000 0.856 880 R HN 0.319 nan 8.270 nan 0.000 0.436 881 A N 1.164 123.952 122.820 -0.053 0.000 1.883 881 A HA -0.177 4.143 4.320 0.000 0.000 0.217 881 A C 2.062 179.622 177.584 -0.039 0.000 1.186 881 A CA 1.241 53.251 52.037 -0.044 0.000 0.624 881 A CB -0.488 18.490 19.000 -0.036 0.000 0.822 881 A HN 0.239 nan 8.150 nan 0.000 0.444 882 L N -1.385 119.826 121.223 -0.021 0.000 2.093 882 L HA -0.049 4.291 4.340 0.000 0.000 0.208 882 L C 2.362 179.212 176.870 -0.032 0.000 1.085 882 L CA 2.495 57.319 54.840 -0.026 0.000 0.755 882 L CB -0.538 41.507 42.059 -0.023 0.000 0.904 882 L HN 0.444 nan 8.230 nan 0.000 0.435 883 M N -1.484 118.108 119.600 -0.013 0.000 2.229 883 M HA -0.126 4.354 4.480 0.000 0.000 0.264 883 M C 2.438 178.697 176.300 -0.069 0.000 1.063 883 M CA 1.856 57.128 55.300 -0.047 0.000 1.114 883 M CB -0.600 31.969 32.600 -0.052 0.000 1.387 883 M HN 0.323 nan 8.290 nan 0.000 0.420 884 S N -0.419 115.244 115.700 -0.061 0.000 2.383 884 S HA -0.166 4.304 4.470 0.000 0.000 0.227 884 S C 1.978 176.537 174.600 -0.068 0.000 1.026 884 S CA 1.637 59.799 58.200 -0.063 0.000 0.981 884 S CB -0.384 62.778 63.200 -0.064 0.000 0.818 884 S HN 0.700 nan 8.310 nan 0.000 0.472 885 E N -0.002 120.156 120.200 -0.070 0.000 2.077 885 E HA -0.148 4.202 4.350 0.000 0.000 0.193 885 E C 2.065 178.613 176.600 -0.086 0.000 0.989 885 E CA 1.230 57.584 56.400 -0.077 0.000 0.800 885 E CB -0.231 29.424 29.700 -0.076 0.000 0.746 885 E HN 0.480 nan 8.360 nan 0.000 0.452 886 L N 1.386 122.553 121.223 -0.093 0.000 2.017 886 L HA -0.185 4.155 4.340 0.000 0.000 0.208 886 L C 1.908 178.699 176.870 -0.133 0.000 1.073 886 L CA 1.834 56.599 54.840 -0.124 0.000 0.745 886 L CB -0.323 41.662 42.059 -0.125 0.000 0.894 886 L HN -0.063 nan 8.230 nan 0.000 0.432 887 K N -0.015 120.332 120.400 -0.088 0.000 2.097 887 K HA -0.083 4.237 4.320 0.000 0.000 0.206 887 K C 2.246 178.834 176.600 -0.020 0.000 1.049 887 K CA 1.827 58.085 56.287 -0.049 0.000 0.933 887 K CB -0.561 31.920 32.500 -0.031 0.000 0.717 887 K HN 0.450 nan 8.250 nan 0.000 0.442 888 I N 0.895 121.447 120.570 -0.030 0.000 2.252 888 I HA -0.260 3.910 4.170 0.000 0.000 0.245 888 I C 2.285 178.413 176.117 0.017 0.000 1.102 888 I CA 0.908 62.217 61.300 0.015 0.000 1.385 888 I CB -0.220 37.765 38.000 -0.024 0.000 1.064 888 I HN 0.034 nan 8.210 nan 0.000 0.414 889 L N 0.310 121.499 121.223 -0.057 0.000 2.046 889 L HA -0.230 4.110 4.340 0.000 0.000 0.208 889 L C 2.492 179.297 176.870 -0.109 0.000 1.077 889 L CA 1.489 56.280 54.840 -0.081 0.000 0.747 889 L CB -0.400 41.580 42.059 -0.131 0.000 0.896 889 L HN 0.215 nan 8.230 nan 0.000 0.432 890 I N -0.925 119.530 120.570 -0.192 0.000 2.226 890 I HA -0.338 3.832 4.170 0.000 0.000 0.245 890 I C 2.634 178.768 176.117 0.028 0.000 1.100 890 I CA 1.400 62.567 61.300 -0.221 0.000 1.374 890 I CB -0.420 37.399 38.000 -0.301 0.000 1.057 890 I HN 0.333 nan 8.210 nan 0.000 0.413 891 H N 1.394 120.449 119.070 -0.025 0.000 2.353 891 H HA -0.138 4.418 4.556 0.000 0.000 0.300 891 H C 2.106 177.451 175.328 0.028 0.000 1.090 891 H CA 1.869 57.925 56.048 0.013 0.000 1.327 891 H CB -0.195 29.561 29.762 -0.011 0.000 1.383 891 H HN 0.233 nan 8.280 nan 0.000 0.508 892 I N -0.108 120.362 120.570 -0.168 0.000 2.208 892 I HA -0.087 4.083 4.170 0.000 0.000 0.245 892 I C 1.543 177.673 176.117 0.021 0.000 1.097 892 I CA 1.031 62.221 61.300 -0.182 0.000 1.363 892 I CB -0.655 37.336 38.000 -0.015 0.000 1.051 892 I HN 0.658 nan 8.210 nan 0.000 0.413 893 G N -0.353 108.527 108.800 0.134 0.000 2.685 893 G HA2 -0.260 3.700 3.960 0.000 0.000 0.387 893 G HA3 -0.260 3.700 3.960 0.000 0.000 0.387 893 G C -0.591 174.499 174.900 0.317 0.000 1.324 893 G CA -0.236 45.026 45.100 0.272 0.000 0.878 893 G HN 0.540 nan 8.290 nan 0.000 0.527 894 H N 0.603 119.771 119.070 0.162 0.000 2.548 894 H HA 0.744 5.300 4.556 0.000 0.000 0.331 894 H C -0.062 175.111 175.328 -0.259 0.000 1.093 894 H CA 0.233 56.288 56.048 0.011 0.000 1.367 894 H CB 0.852 30.621 29.762 0.011 0.000 1.455 894 H HN 0.842 nan 8.280 nan 0.000 0.519 895 H N 4.920 123.301 119.070 -1.149 0.000 3.029 895 H HA 0.033 4.589 4.556 0.000 0.000 0.358 895 H C -0.079 174.749 175.328 -0.833 0.000 1.129 895 H CA -0.680 54.659 56.048 -1.183 0.000 1.230 895 H CB 1.462 30.443 29.762 -1.301 0.000 1.827 895 H HN 0.702 nan 8.280 nan 0.000 0.530 896 L N 4.147 124.849 121.223 -0.869 0.000 2.127 896 L HA -0.099 4.241 4.340 0.000 0.000 0.211 896 L C 0.365 177.183 176.870 -0.087 0.000 1.089 896 L CA 2.034 56.657 54.840 -0.361 0.000 0.757 896 L CB -0.356 41.500 42.059 -0.339 0.000 0.899 896 L HN 0.577 nan 8.230 nan 0.000 0.434 897 N N -1.682 117.125 118.700 0.179 0.000 2.279 897 N HA 0.216 4.956 4.740 0.000 0.000 0.226 897 N C -1.209 174.296 175.510 -0.009 0.000 1.126 897 N CA -0.147 52.945 53.050 0.069 0.000 0.846 897 N CB 0.819 39.330 38.487 0.040 0.000 1.050 897 N HN 0.030 nan 8.380 nan 0.000 0.502 898 V N 0.972 120.878 119.914 -0.013 0.000 2.525 898 V HA 0.172 4.292 4.120 0.000 0.000 0.299 898 V C 0.142 176.223 176.094 -0.022 0.000 1.034 898 V CA -1.092 61.193 62.300 -0.025 0.000 0.863 898 V CB 2.046 33.871 31.823 0.004 0.000 0.999 898 V HN -0.112 nan 8.190 nan 0.000 0.423 899 V N 6.451 126.346 119.914 -0.030 0.000 2.717 899 V HA -0.119 4.001 4.120 0.000 0.000 0.302 899 V C 0.761 176.858 176.094 0.006 0.000 1.097 899 V CA 0.865 63.148 62.300 -0.029 0.000 1.262 899 V CB -0.237 31.546 31.823 -0.067 0.000 0.846 899 V HN 0.993 nan 8.190 nan 0.000 0.485 900 N N 5.833 124.556 118.700 0.039 0.000 2.470 900 N HA 0.308 5.048 4.740 0.000 0.000 0.268 900 N C -0.471 175.092 175.510 0.088 0.000 1.136 900 N CA -0.734 52.376 53.050 0.100 0.000 0.961 900 N CB 1.106 39.681 38.487 0.146 0.000 1.067 900 N HN 0.621 nan 8.380 nan 0.000 0.468 901 L N 3.703 124.992 121.223 0.110 0.000 2.319 901 L HA 0.187 4.527 4.340 0.000 0.000 0.280 901 L C 0.255 177.271 176.870 0.244 0.000 1.099 901 L CA 0.281 55.170 54.840 0.083 0.000 0.828 901 L CB 0.630 42.640 42.059 -0.082 0.000 1.150 901 L HN 0.634 nan 8.230 nan 0.000 0.442 902 L N 4.463 125.795 121.223 0.180 0.000 2.425 902 L HA 0.543 4.883 4.340 0.000 0.000 0.215 902 L C 0.993 178.013 176.870 0.250 0.000 1.065 902 L CA 0.426 55.364 54.840 0.164 0.000 0.842 902 L CB -0.075 41.979 42.059 -0.008 0.000 1.033 902 L HN 0.839 nan 8.230 nan 0.000 0.474 903 G N -0.614 108.340 108.800 0.257 0.000 2.340 903 G HA2 0.629 4.589 3.960 0.000 0.000 0.299 903 G HA3 0.629 4.589 3.960 0.000 0.000 0.299 903 G C -2.212 172.837 174.900 0.248 0.000 1.291 903 G CA 0.120 45.431 45.100 0.352 0.000 0.841 903 G HN 0.114 nan 8.290 nan 0.000 0.500 904 A N -1.750 121.261 122.820 0.318 0.000 2.612 904 A HA 0.653 4.973 4.320 0.000 0.000 0.293 904 A C -1.113 176.633 177.584 0.271 0.000 1.075 904 A CA -0.261 51.917 52.037 0.236 0.000 0.680 904 A CB 1.149 20.263 19.000 0.191 0.000 1.279 904 A HN 1.679 nan 8.150 nan 0.000 0.411 905 C N 2.038 121.446 119.300 0.181 0.000 2.294 905 C HA 0.591 5.051 4.460 0.000 0.000 0.319 905 C C 1.559 176.600 174.990 0.086 0.000 1.164 905 C CA 0.272 59.386 59.018 0.160 0.000 1.497 905 C CB -0.466 27.359 27.740 0.142 0.000 2.061 905 C HN 0.990 nan 8.230 nan 0.000 0.438 906 T N -1.180 113.422 114.554 0.081 0.000 2.978 906 T HA 0.148 4.498 4.350 0.000 0.000 0.248 906 T C 0.563 175.284 174.700 0.036 0.000 1.018 906 T CA 0.064 62.166 62.100 0.003 0.000 1.026 906 T CB 0.132 68.899 68.868 -0.168 0.000 1.032 906 T HN 0.548 nan 8.240 nan 0.000 0.485 907 K N 2.406 122.851 120.400 0.075 0.000 2.276 907 K HA 0.362 4.682 4.320 0.000 0.000 0.259 907 K C -2.510 174.121 176.600 0.052 0.000 1.001 907 K CA -1.603 54.726 56.287 0.070 0.000 0.927 907 K CB -0.060 32.491 32.500 0.085 0.000 0.969 907 K HN 0.150 nan 8.250 nan 0.000 0.490 908 P HA -0.078 nan 4.420 nan 0.000 0.267 908 P C 0.498 177.816 177.300 0.030 0.000 1.201 908 P CA 0.736 63.859 63.100 0.038 0.000 0.775 908 P CB 0.487 32.208 31.700 0.035 0.000 0.854 909 G N -0.127 108.687 108.800 0.024 0.000 2.428 909 G HA2 0.094 4.054 3.960 0.000 0.000 0.199 909 G HA3 0.094 4.054 3.960 0.000 0.000 0.199 909 G C 0.240 175.149 174.900 0.014 0.000 1.005 909 G CA -0.058 45.052 45.100 0.017 0.000 0.671 909 G HN 0.966 nan 8.290 nan 0.000 0.485 910 G N -0.257 108.552 108.800 0.015 0.000 2.682 910 G HA2 0.775 4.736 3.960 0.000 0.000 0.303 910 G HA3 0.775 4.736 3.960 0.000 0.000 0.303 910 G C -3.057 171.842 174.900 -0.002 0.000 1.341 910 G CA 0.082 45.187 45.100 0.008 0.000 0.784 910 G HN 0.411 nan 8.290 nan 0.000 0.497 911 P HA 0.390 nan 4.420 nan 0.000 0.274 911 P C -0.579 176.695 177.300 -0.042 0.000 1.246 911 P CA -0.520 62.553 63.100 -0.046 0.000 0.795 911 P CB 1.471 33.145 31.700 -0.045 0.000 1.006 912 L N 2.080 123.246 121.223 -0.095 0.000 2.410 912 L HA 0.252 4.592 4.340 0.000 0.000 0.273 912 L C -0.195 176.651 176.870 -0.040 0.000 1.144 912 L CA 0.825 55.624 54.840 -0.068 0.000 0.863 912 L CB -0.537 41.449 42.059 -0.123 0.000 1.140 912 L HN 0.297 nan 8.230 nan 0.000 0.463 913 M N 5.415 125.016 119.600 0.000 0.000 2.326 913 M HA 0.423 4.903 4.480 0.000 0.000 0.292 913 M C -1.225 175.091 176.300 0.027 0.000 1.081 913 M CA -0.713 54.598 55.300 0.018 0.000 0.919 913 M CB 2.201 34.830 32.600 0.048 0.000 1.634 913 M HN 0.228 nan 8.290 nan 0.000 0.451 914 V N 4.723 124.642 119.914 0.009 0.000 2.370 914 V HA 0.521 4.641 4.120 0.000 0.000 0.283 914 V C -0.300 175.800 176.094 0.010 0.000 1.023 914 V CA -0.480 61.821 62.300 0.001 0.000 0.857 914 V CB 1.480 33.285 31.823 -0.030 0.000 0.985 914 V HN 0.695 nan 8.190 nan 0.000 0.443 915 I N 5.075 125.655 120.570 0.017 0.000 2.378 915 I HA 0.587 4.757 4.170 0.000 0.000 0.291 915 I C 0.442 176.563 176.117 0.006 0.000 0.992 915 I CA -0.119 61.183 61.300 0.003 0.000 1.154 915 I CB 1.994 39.971 38.000 -0.039 0.000 1.315 915 I HN 0.759 nan 8.210 nan 0.000 0.448 916 T N 1.290 115.852 114.554 0.014 0.000 2.888 916 T HA 0.472 4.822 4.350 0.000 0.000 0.288 916 T C -0.319 174.409 174.700 0.047 0.000 1.063 916 T CA -0.957 61.158 62.100 0.025 0.000 1.010 916 T CB 1.694 70.566 68.868 0.008 0.000 1.214 916 T HN 0.661 nan 8.240 nan 0.000 0.533 917 E N 0.374 120.606 120.200 0.054 0.000 2.409 917 E HA 0.309 4.659 4.350 0.000 0.000 0.257 917 E C -1.181 175.500 176.600 0.135 0.000 1.150 917 E CA -0.829 55.618 56.400 0.079 0.000 0.942 917 E CB 0.372 30.107 29.700 0.059 0.000 0.979 917 E HN 0.506 nan 8.360 nan 0.000 0.447 918 F N 1.364 121.308 119.950 -0.011 0.000 2.421 918 F HA 0.354 4.881 4.527 0.000 0.000 0.337 918 F C -1.026 174.772 175.800 -0.004 0.000 1.105 918 F CA -1.338 56.656 58.000 -0.010 0.000 1.049 918 F CB 1.148 40.139 39.000 -0.014 0.000 1.139 918 F HN 0.470 nan 8.300 nan 0.000 0.479 919 C N 7.958 126.859 119.300 -0.665 0.000 2.242 919 C HA 0.257 4.717 4.460 0.000 0.000 0.317 919 C C 1.711 176.224 174.990 -0.795 0.000 1.087 919 C CA -1.007 57.707 59.018 -0.505 0.000 1.535 919 C CB -0.151 27.434 27.740 -0.259 0.000 1.893 919 C HN 1.097 nan 8.230 nan 0.000 0.426 920 K N 1.632 121.620 120.400 -0.687 0.000 2.117 920 K HA -0.230 4.090 4.320 0.000 0.000 0.215 920 K C 0.826 177.069 176.600 -0.596 0.000 1.053 920 K CA 2.186 58.101 56.287 -0.619 0.000 0.935 920 K CB -0.106 32.106 32.500 -0.479 0.000 0.719 920 K HN 0.711 nan 8.250 nan 0.000 0.460 921 F N 0.121 119.916 119.950 -0.257 0.000 2.797 921 F HA 0.213 4.740 4.527 -0.000 0.000 0.302 921 F C 1.426 177.137 175.800 -0.149 0.000 1.130 921 F CA 0.477 58.356 58.000 -0.201 0.000 1.387 921 F CB 0.233 39.008 39.000 -0.375 0.000 1.107 921 F HN 0.352 nan 8.300 nan 0.000 0.577 922 G N 1.208 109.979 108.800 -0.050 0.000 2.642 922 G HA2 -0.334 3.626 3.960 0.000 0.000 0.231 922 G HA3 -0.334 3.626 3.960 0.000 0.000 0.231 922 G C -0.288 174.637 174.900 0.042 0.000 1.338 922 G CA -0.412 44.689 45.100 0.002 0.000 0.883 922 G HN 0.659 nan 8.290 nan 0.000 0.570 923 N N -0.070 118.679 118.700 0.081 0.000 2.492 923 N HA 0.328 5.068 4.740 0.000 0.000 0.260 923 N C 1.335 176.881 175.510 0.061 0.000 1.215 923 N CA 0.210 53.312 53.050 0.087 0.000 0.923 923 N CB 0.973 39.502 38.487 0.070 0.000 1.092 923 N HN 0.918 nan 8.380 nan 0.000 0.448 924 L N 2.194 123.431 121.223 0.023 0.000 2.083 924 L HA -0.131 4.209 4.340 0.000 0.000 0.209 924 L C 2.311 179.217 176.870 0.061 0.000 1.083 924 L CA 1.645 56.487 54.840 0.004 0.000 0.752 924 L CB -1.273 40.740 42.059 -0.078 0.000 0.899 924 L HN 0.904 nan 8.230 nan 0.000 0.433 925 S N -1.646 114.089 115.700 0.058 0.000 2.351 925 S HA -0.227 4.243 4.470 0.000 0.000 0.220 925 S C 1.962 176.589 174.600 0.046 0.000 1.035 925 S CA 2.097 60.335 58.200 0.063 0.000 1.031 925 S CB -0.467 62.782 63.200 0.082 0.000 0.928 925 S HN 0.625 nan 8.310 nan 0.000 0.433 926 T N 0.585 115.169 114.554 0.050 0.000 2.720 926 T HA -0.110 4.240 4.350 0.000 0.000 0.268 926 T C 1.480 176.207 174.700 0.045 0.000 1.037 926 T CA 1.664 63.787 62.100 0.038 0.000 1.144 926 T CB -0.595 68.296 68.868 0.038 0.000 0.864 926 T HN 0.598 nan 8.240 nan 0.000 0.444 927 Y N 1.871 122.157 120.300 -0.025 0.000 2.097 927 Y HA -0.109 4.441 4.550 0.000 0.000 0.282 927 Y C 2.050 177.910 175.900 -0.066 0.000 1.152 927 Y CA 1.142 59.224 58.100 -0.030 0.000 1.136 927 Y CB -0.643 37.790 38.460 -0.044 0.000 0.975 927 Y HN 0.114 nan 8.280 nan 0.000 0.498 928 L N -0.061 121.078 121.223 -0.141 0.000 2.012 928 L HA -0.288 4.052 4.340 0.000 0.000 0.210 928 L C 2.625 179.325 176.870 -0.282 0.000 1.073 928 L CA 1.775 56.462 54.840 -0.255 0.000 0.748 928 L CB -0.623 41.361 42.059 -0.125 0.000 0.891 928 L HN 0.193 nan 8.230 nan 0.000 0.431 929 R N -0.090 120.306 120.500 -0.174 0.000 2.200 929 R HA -0.138 4.202 4.340 0.000 0.000 0.234 929 R C 2.359 178.551 176.300 -0.180 0.000 1.127 929 R CA 1.545 57.558 56.100 -0.146 0.000 0.989 929 R CB -0.332 29.925 30.300 -0.071 0.000 0.869 929 R HN 0.476 nan 8.270 nan 0.000 0.459 930 S N 0.104 115.665 115.700 -0.232 0.000 2.603 930 S HA 0.047 4.517 4.470 0.000 0.000 0.220 930 S C 1.107 175.524 174.600 -0.305 0.000 0.967 930 S CA 0.401 58.465 58.200 -0.227 0.000 0.920 930 S CB 0.318 63.401 63.200 -0.196 0.000 0.773 930 S HN 0.051 nan 8.310 nan 0.000 0.529 931 K N 0.731 120.901 120.400 -0.383 0.000 2.414 931 K HA 0.340 4.660 4.320 0.000 0.000 0.204 931 K C 1.149 177.545 176.600 -0.339 0.000 1.026 931 K CA -0.321 55.727 56.287 -0.399 0.000 1.108 931 K CB 0.033 32.246 32.500 -0.478 0.000 0.855 931 K HN 0.185 nan 8.250 nan 0.000 0.517 932 R N 1.062 121.397 120.500 -0.275 0.000 2.117 932 R HA -0.101 4.239 4.340 0.000 0.000 0.243 932 R C 0.734 176.933 176.300 -0.168 0.000 1.143 932 R CA 1.331 57.295 56.100 -0.228 0.000 0.968 932 R CB -0.408 29.812 30.300 -0.134 0.000 0.863 932 R HN 0.387 nan 8.270 nan 0.000 0.444 933 N N 0.174 118.766 118.700 -0.179 0.000 2.270 933 N HA 0.018 4.758 4.740 0.000 0.000 0.198 933 N C -0.483 174.831 175.510 -0.326 0.000 1.117 933 N CA 0.018 52.982 53.050 -0.143 0.000 0.845 933 N CB 0.523 38.957 38.487 -0.089 0.000 0.980 933 N HN 0.190 nan 8.380 nan 0.000 0.486 934 E N 0.768 120.639 120.200 -0.549 0.000 3.896 934 E HA 0.164 4.514 4.350 0.000 0.000 0.217 934 E C -1.510 174.575 176.600 -0.858 0.000 1.150 934 E CA -0.317 55.283 56.400 -1.333 0.000 1.338 934 E CB 0.539 29.614 29.700 -1.042 0.000 1.242 934 E HN 0.150 nan 8.360 nan 0.000 0.435 935 F N 1.282 120.950 119.950 -0.469 0.000 2.581 935 F HA 0.545 5.072 4.527 0.000 0.000 0.311 935 F C -1.541 174.282 175.800 0.038 0.000 1.113 935 F CA -0.993 56.894 58.000 -0.189 0.000 0.935 935 F CB 1.449 40.219 39.000 -0.383 0.000 1.232 935 F HN -0.106 nan 8.300 nan 0.000 0.445 936 V N 3.534 122.844 119.914 -1.007 0.000 2.891 936 V HA 0.517 4.637 4.120 0.000 0.000 0.304 936 V C -2.715 172.759 176.094 -1.033 0.000 1.171 936 V CA -1.815 60.056 62.300 -0.715 0.000 0.943 936 V CB 1.766 33.284 31.823 -0.507 0.000 1.037 936 V HN 0.537 nan 8.190 nan 0.000 0.427 937 P HA -0.017 nan 4.420 nan 0.000 0.215 937 P C -0.599 176.171 177.300 -0.884 0.000 1.157 937 P CA 1.794 64.520 63.100 -0.623 0.000 0.874 937 P CB -0.060 31.476 31.700 -0.273 0.000 0.790 938 Y N -2.685 117.458 120.300 -0.262 0.000 2.504 938 Y HA 0.357 4.907 4.550 0.000 0.000 0.344 938 Y C 0.753 176.456 175.900 -0.330 0.000 1.023 938 Y CA -1.252 56.715 58.100 -0.222 0.000 1.020 938 Y CB 1.550 39.923 38.460 -0.145 0.000 1.282 938 Y HN -0.396 nan 8.280 nan 0.000 0.454 991 A N 5.643 128.335 122.820 -0.213 0.000 2.511 991 A HA 0.634 4.954 4.320 0.000 0.000 0.242 991 A C -1.651 175.883 177.584 -0.084 0.000 1.069 991 A CA -0.583 51.365 52.037 -0.148 0.000 0.763 991 A CB -0.111 18.731 19.000 -0.263 0.000 1.001 991 A HN 0.679 nan 8.150 nan 0.000 0.498 992 P HA 0.240 nan 4.420 nan 0.000 0.276 992 P C -0.373 176.890 177.300 -0.061 0.000 1.253 992 P CA -0.104 62.970 63.100 -0.044 0.000 0.766 992 P CB 1.086 32.752 31.700 -0.055 0.000 0.845 993 E N 1.488 121.689 120.200 0.003 0.000 2.409 993 E HA -0.173 4.177 4.350 0.000 0.000 0.198 993 E C 1.174 177.737 176.600 -0.062 0.000 1.024 993 E CA 1.069 57.491 56.400 0.037 0.000 0.861 993 E CB -0.348 29.407 29.700 0.092 0.000 0.788 993 E HN 0.580 nan 8.360 nan 0.000 0.521 994 D N 0.240 120.583 120.400 -0.095 0.000 2.351 994 D HA -0.176 4.464 4.640 0.000 0.000 0.216 994 D C 1.460 177.620 176.300 -0.234 0.000 0.968 994 D CA 0.583 54.516 54.000 -0.112 0.000 0.899 994 D CB -0.318 40.438 40.800 -0.073 0.000 0.907 994 D HN 0.257 nan 8.370 nan 0.000 0.514 995 L N -1.162 119.797 121.223 -0.439 0.000 2.465 995 L HA -0.043 4.297 4.340 0.000 0.000 0.224 995 L C 0.593 176.803 176.870 -1.101 0.000 1.145 995 L CA 0.638 55.035 54.840 -0.738 0.000 0.834 995 L CB -0.099 41.370 42.059 -0.982 0.000 0.944 995 L HN 0.041 nan 8.230 nan 0.000 0.451 996 Y N -1.043 118.959 120.300 -0.497 0.000 2.672 996 Y HA 0.230 4.780 4.550 -0.000 0.000 0.272 996 Y C 0.531 176.227 175.900 -0.340 0.000 1.055 996 Y CA -1.256 56.253 58.100 -0.985 0.000 1.151 996 Y CB -0.205 37.755 38.460 -0.834 0.000 1.190 996 Y HN -0.101 nan 8.280 nan 0.000 0.574 997 K N 1.762 122.138 120.400 -0.040 0.000 2.472 997 K HA -0.077 4.243 4.320 0.000 0.000 0.280 997 K C 0.031 176.785 176.600 0.257 0.000 1.028 997 K CA 0.923 57.273 56.287 0.105 0.000 1.045 997 K CB 0.135 32.675 32.500 0.067 0.000 0.902 997 K HN 0.429 nan 8.250 nan 0.000 0.478 998 D N 1.728 122.252 120.400 0.207 0.000 3.059 998 D HA -0.227 4.413 4.640 0.000 0.000 0.213 998 D C -0.332 176.077 176.300 0.181 0.000 1.144 998 D CA 1.018 55.128 54.000 0.183 0.000 0.975 998 D CB -1.111 39.783 40.800 0.157 0.000 1.125 998 D HN 0.309 nan 8.370 nan 0.000 0.412 999 F N 0.391 120.314 119.950 -0.044 0.000 2.496 999 F HA 0.258 4.785 4.527 0.000 0.000 0.344 999 F C 1.479 177.084 175.800 -0.325 0.000 1.155 999 F CA -0.125 57.804 58.000 -0.119 0.000 1.302 999 F CB 0.406 39.368 39.000 -0.063 0.000 1.159 999 F HN -0.180 nan 8.300 nan 0.000 0.595 1000 L N 1.496 122.571 121.223 -0.246 0.000 2.379 1000 L HA 0.531 4.871 4.340 0.000 0.000 0.269 1000 L C 0.244 176.864 176.870 -0.416 0.000 1.084 1000 L CA -0.467 54.079 54.840 -0.489 0.000 0.802 1000 L CB 1.520 43.492 42.059 -0.146 0.000 1.175 1000 L HN 0.759 nan 8.230 nan 0.000 0.448 1001 T N -2.173 112.217 114.554 -0.272 0.000 2.838 1001 T HA 0.375 4.725 4.350 0.000 0.000 0.292 1001 T C 0.906 175.563 174.700 -0.073 0.000 1.113 1001 T CA -0.882 61.014 62.100 -0.340 0.000 1.008 1001 T CB 1.130 69.921 68.868 -0.129 0.000 1.259 1001 T HN 0.407 nan 8.240 nan 0.000 0.520 1002 L N 0.375 121.490 121.223 -0.180 0.000 2.081 1002 L HA -0.099 4.241 4.340 0.000 0.000 0.212 1002 L C 2.942 179.817 176.870 0.009 0.000 1.080 1002 L CA 2.001 56.852 54.840 0.018 0.000 0.754 1002 L CB -0.431 41.550 42.059 -0.129 0.000 0.893 1002 L HN 0.918 nan 8.230 nan 0.000 0.433 1003 E N -0.631 119.532 120.200 -0.061 0.000 2.110 1003 E HA -0.261 4.089 4.350 0.000 0.000 0.193 1003 E C 1.986 178.490 176.600 -0.160 0.000 0.988 1003 E CA 1.453 57.808 56.400 -0.075 0.000 0.804 1003 E CB 0.043 29.687 29.700 -0.093 0.000 0.745 1003 E HN 0.559 nan 8.360 nan 0.000 0.458 1004 H N 0.393 119.320 119.070 -0.237 0.000 2.270 1004 H HA -0.088 4.468 4.556 0.000 0.000 0.299 1004 H C 2.176 177.067 175.328 -0.728 0.000 1.077 1004 H CA 1.839 57.588 56.048 -0.499 0.000 1.294 1004 H CB -0.230 29.290 29.762 -0.404 0.000 1.371 1004 H HN 0.132 nan 8.280 nan 0.000 0.491 1005 L N -0.036 121.022 121.223 -0.275 0.000 2.042 1005 L HA -0.192 4.148 4.340 0.000 0.000 0.210 1005 L C 2.226 179.018 176.870 -0.131 0.000 1.076 1005 L CA 1.311 55.945 54.840 -0.343 0.000 0.749 1005 L CB -0.536 41.138 42.059 -0.642 0.000 0.893 1005 L HN 0.309 nan 8.230 nan 0.000 0.432 1006 I N -0.884 119.734 120.570 0.080 0.000 2.315 1006 I HA -0.313 3.857 4.170 0.000 0.000 0.248 1006 I C 2.872 179.089 176.117 0.166 0.000 1.117 1006 I CA 0.904 62.341 61.300 0.230 0.000 1.404 1006 I CB -0.436 37.659 38.000 0.159 0.000 1.071 1006 I HN 0.446 nan 8.210 nan 0.000 0.419 1007 C N 0.757 120.072 119.300 0.026 0.000 2.429 1007 C HA -0.223 4.237 4.460 0.000 0.000 0.277 1007 C C 2.905 178.028 174.990 0.222 0.000 1.262 1007 C CA 0.822 59.898 59.018 0.096 0.000 1.733 1007 C CB -0.916 26.767 27.740 -0.095 0.000 2.010 1007 C HN 0.450 nan 8.230 nan 0.000 0.483 1008 Y N 1.656 122.033 120.300 0.129 0.000 2.145 1008 Y HA -0.092 4.458 4.550 -0.000 0.000 0.286 1008 Y C 2.949 178.949 175.900 0.167 0.000 1.145 1008 Y CA 1.653 59.812 58.100 0.100 0.000 1.148 1008 Y CB -1.349 37.135 38.460 0.039 0.000 0.981 1008 Y HN 0.320 nan 8.280 nan 0.000 0.507 1009 S N 0.033 115.962 115.700 0.382 0.000 2.370 1009 S HA -0.195 4.275 4.470 0.000 0.000 0.226 1009 S C 1.871 176.785 174.600 0.523 0.000 1.033 1009 S CA 1.351 59.801 58.200 0.417 0.000 1.011 1009 S CB -0.773 62.675 63.200 0.414 0.000 0.852 1009 S HN 0.444 nan 8.310 nan 0.000 0.457 1010 F N 2.425 122.531 119.950 0.259 0.000 2.171 1010 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 1010 F C 2.257 178.160 175.800 0.172 0.000 1.090 1010 F CA 1.334 59.453 58.000 0.198 0.000 1.293 1010 F CB -0.725 38.350 39.000 0.125 0.000 1.013 1010 F HN 0.191 nan 8.300 nan 0.000 0.486 1011 Q N -0.544 119.294 119.800 0.064 0.000 2.119 1011 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 1011 Q C 2.326 178.308 176.000 -0.029 0.000 0.972 1011 Q CA 1.656 57.408 55.803 -0.084 0.000 0.847 1011 Q CB -0.312 28.447 28.738 0.035 0.000 0.903 1011 Q HN 0.325 nan 8.270 nan 0.000 0.433 1012 V N 0.886 120.869 119.914 0.114 0.000 2.427 1012 V HA -0.237 3.883 4.120 0.000 0.000 0.248 1012 V C 2.244 178.323 176.094 -0.025 0.000 1.051 1012 V CA 1.677 64.043 62.300 0.109 0.000 1.048 1012 V CB -0.857 31.156 31.823 0.316 0.000 0.666 1012 V HN 0.371 nan 8.190 nan 0.000 0.456 1013 A N -0.246 122.595 122.820 0.034 0.000 1.908 1013 A HA -0.253 4.067 4.320 0.000 0.000 0.218 1013 A C 2.300 179.756 177.584 -0.213 0.000 1.181 1013 A CA 2.003 53.920 52.037 -0.200 0.000 0.627 1013 A CB -0.429 18.599 19.000 0.047 0.000 0.818 1013 A HN 0.522 nan 8.150 nan 0.000 0.445 1014 K N -0.940 119.344 120.400 -0.193 0.000 2.148 1014 K HA -0.066 4.254 4.320 0.000 0.000 0.204 1014 K C 2.079 178.474 176.600 -0.341 0.000 1.050 1014 K CA 0.888 57.050 56.287 -0.209 0.000 0.942 1014 K CB -0.317 32.036 32.500 -0.245 0.000 0.724 1014 K HN 0.485 nan 8.250 nan 0.000 0.446 1015 G N 0.915 109.491 108.800 -0.373 0.000 2.394 1015 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 1015 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 1015 G C 1.437 176.098 174.900 -0.399 0.000 1.165 1015 G CA 0.349 45.157 45.100 -0.487 0.000 0.784 1015 G HN 0.048 nan 8.290 nan 0.000 0.535 1016 M N 0.665 119.959 119.600 -0.510 0.000 2.175 1016 M HA 0.022 4.502 4.480 0.000 0.000 0.264 1016 M C 2.236 178.137 176.300 -0.665 0.000 1.063 1016 M CA 1.003 55.819 55.300 -0.807 0.000 1.119 1016 M CB -0.984 30.586 32.600 -1.717 0.000 1.377 1016 M HN 0.486 nan 8.290 nan 0.000 0.415 1017 E N -0.277 119.664 120.200 -0.432 0.000 2.110 1017 E HA -0.239 4.111 4.350 0.000 0.000 0.193 1017 E C 1.965 178.508 176.600 -0.095 0.000 0.988 1017 E CA 1.153 57.478 56.400 -0.126 0.000 0.804 1017 E CB -0.166 29.527 29.700 -0.012 0.000 0.745 1017 E HN 0.366 nan 8.360 nan 0.000 0.458 1018 F N 1.196 120.965 119.950 -0.301 0.000 2.113 1018 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 1018 F C 1.929 177.616 175.800 -0.189 0.000 1.103 1018 F CA 1.234 59.083 58.000 -0.252 0.000 1.248 1018 F CB -0.287 38.431 39.000 -0.469 0.000 0.999 1018 F HN -0.006 nan 8.300 nan 0.000 0.475 1019 L N -0.021 121.025 121.223 -0.294 0.000 2.042 1019 L HA -0.245 4.095 4.340 0.000 0.000 0.210 1019 L C 2.808 179.526 176.870 -0.253 0.000 1.076 1019 L CA 1.300 55.962 54.840 -0.296 0.000 0.749 1019 L CB -1.222 40.747 42.059 -0.150 0.000 0.893 1019 L HN 0.275 nan 8.230 nan 0.000 0.432 1020 A N 0.106 122.823 122.820 -0.173 0.000 1.908 1020 A HA -0.262 4.058 4.320 0.000 0.000 0.218 1020 A C 2.447 179.969 177.584 -0.103 0.000 1.181 1020 A CA 2.171 54.171 52.037 -0.063 0.000 0.627 1020 A CB -0.814 18.217 19.000 0.052 0.000 0.818 1020 A HN 0.548 nan 8.150 nan 0.000 0.445 1021 S N -1.187 114.409 115.700 -0.173 0.000 2.547 1021 S HA -0.051 4.419 4.470 0.000 0.000 0.235 1021 S C 1.411 175.867 174.600 -0.240 0.000 0.980 1021 S CA 0.763 58.860 58.200 -0.171 0.000 0.941 1021 S CB -0.200 62.908 63.200 -0.153 0.000 0.763 1021 S HN 0.474 nan 8.310 nan 0.000 0.532 1022 R N 0.963 121.265 120.500 -0.329 0.000 2.393 1022 R HA 0.314 4.654 4.340 0.000 0.000 0.244 1022 R C 0.114 176.348 176.300 -0.111 0.000 0.920 1022 R CA -0.028 55.887 56.100 -0.308 0.000 1.076 1022 R CB -0.512 29.491 30.300 -0.496 0.000 1.119 1022 R HN 0.506 nan 8.270 nan 0.000 0.524 1023 K N -0.054 120.301 120.400 -0.075 0.000 3.129 1023 K HA -0.166 4.154 4.320 0.000 0.000 0.273 1023 K C -0.685 175.921 176.600 0.010 0.000 1.123 1023 K CA 0.643 56.926 56.287 -0.007 0.000 0.800 1023 K CB -2.053 30.462 32.500 0.025 0.000 1.238 1023 K HN 0.192 nan 8.250 nan 0.000 0.492 1024 C N 0.566 119.854 119.300 -0.020 0.000 2.411 1024 C HA 0.627 5.088 4.460 0.000 0.000 0.330 1024 C C 0.634 175.632 174.990 0.014 0.000 1.224 1024 C CA -0.882 58.133 59.018 -0.004 0.000 1.770 1024 C CB 0.569 28.296 27.740 -0.021 0.000 2.297 1024 C HN 0.276 nan 8.230 nan 0.000 0.507 1025 I N 3.333 123.921 120.570 0.029 0.000 2.378 1025 I HA 0.199 4.369 4.170 0.000 0.000 0.291 1025 I C 1.433 177.586 176.117 0.060 0.000 0.992 1025 I CA -0.307 61.042 61.300 0.081 0.000 1.154 1025 I CB 1.026 39.086 38.000 0.100 0.000 1.315 1025 I HN 0.817 nan 8.210 nan 0.000 0.448 1026 H N 6.921 126.014 119.070 0.039 0.000 2.326 1026 H HA -0.043 4.513 4.556 -0.000 0.000 0.301 1026 H C 1.187 176.525 175.328 0.016 0.000 1.081 1026 H CA 2.085 58.145 56.048 0.019 0.000 1.334 1026 H CB 0.442 30.226 29.762 0.036 0.000 1.385 1026 H HN 0.638 nan 8.280 nan 0.000 0.504 1027 R N -0.946 119.689 120.500 0.224 0.000 3.590 1027 R HA -0.186 4.154 4.340 0.000 0.000 0.463 1027 R C -0.434 176.027 176.300 0.269 0.000 0.657 1027 R CA 1.388 57.580 56.100 0.153 0.000 1.512 1027 R CB -1.360 28.789 30.300 -0.253 0.000 2.154 1027 R HN 0.383 nan 8.270 nan 0.000 0.409 1028 D N 0.242 120.902 120.400 0.432 0.000 3.100 1028 D HA 0.154 4.794 4.640 0.000 0.000 0.350 1028 D C -1.309 175.170 176.300 0.297 0.000 1.310 1028 D CA -0.394 53.805 54.000 0.331 0.000 0.741 1028 D CB 0.419 41.317 40.800 0.164 0.000 1.248 1028 D HN 0.024 nan 8.370 nan 0.000 0.527 1029 L N 1.780 123.135 121.223 0.219 0.000 2.456 1029 L HA 0.662 5.002 4.340 0.000 0.000 0.277 1029 L C -0.403 176.486 176.870 0.032 0.000 1.124 1029 L CA 0.236 55.054 54.840 -0.036 0.000 0.880 1029 L CB 0.066 42.198 42.059 0.122 0.000 1.192 1029 L HN 0.286 nan 8.230 nan 0.000 0.463 1030 A N 3.918 126.670 122.820 -0.113 0.000 2.609 1030 A HA 0.755 5.075 4.320 0.000 0.000 0.291 1030 A C 0.569 178.140 177.584 -0.022 0.000 1.096 1030 A CA -0.120 51.789 52.037 -0.213 0.000 0.684 1030 A CB 0.724 19.163 19.000 -0.935 0.000 1.282 1030 A HN 0.859 nan 8.150 nan 0.000 0.412 1031 A N 0.293 123.177 122.820 0.107 0.000 2.019 1031 A HA -0.104 4.216 4.320 0.000 0.000 0.219 1031 A C 1.882 179.497 177.584 0.053 0.000 1.164 1031 A CA 1.773 53.870 52.037 0.101 0.000 0.644 1031 A CB -0.573 18.523 19.000 0.160 0.000 0.805 1031 A HN 0.933 nan 8.150 nan 0.000 0.449 1032 R N -0.919 119.585 120.500 0.007 0.000 2.237 1032 R HA 0.035 4.375 4.340 0.000 0.000 0.219 1032 R C 0.302 176.687 176.300 0.141 0.000 1.080 1032 R CA 1.308 57.416 56.100 0.013 0.000 0.995 1032 R CB -0.354 29.898 30.300 -0.079 0.000 0.875 1032 R HN 0.270 nan 8.270 nan 0.000 0.462 1033 N N 0.596 119.361 118.700 0.109 0.000 2.238 1033 N HA 0.174 4.914 4.740 0.000 0.000 0.222 1033 N C -0.826 174.721 175.510 0.062 0.000 1.133 1033 N CA 0.079 53.228 53.050 0.165 0.000 0.854 1033 N CB 0.682 39.235 38.487 0.110 0.000 1.041 1033 N HN 0.121 nan 8.380 nan 0.000 0.510 1034 I N 1.633 122.238 120.570 0.059 0.000 2.406 1034 I HA 0.369 4.539 4.170 0.000 0.000 0.290 1034 I C 0.045 176.162 176.117 -0.000 0.000 0.999 1034 I CA -0.567 60.733 61.300 -0.001 0.000 1.124 1034 I CB 1.692 39.681 38.000 -0.018 0.000 1.289 1034 I HN -0.235 nan 8.210 nan 0.000 0.441 1035 L N 6.004 127.204 121.223 -0.038 0.000 2.325 1035 L HA 0.503 4.843 4.340 0.000 0.000 0.278 1035 L C -0.536 176.264 176.870 -0.117 0.000 1.023 1035 L CA -0.964 53.845 54.840 -0.052 0.000 0.811 1035 L CB 2.182 44.204 42.059 -0.062 0.000 1.249 1035 L HN 0.343 nan 8.230 nan 0.000 0.431 1036 L N 2.047 123.185 121.223 -0.143 0.000 2.280 1036 L HA 0.477 4.817 4.340 0.000 0.000 0.287 1036 L C 0.029 176.865 176.870 -0.058 0.000 1.023 1036 L CA 0.541 55.255 54.840 -0.211 0.000 0.819 1036 L CB 1.472 43.259 42.059 -0.453 0.000 1.212 1036 L HN 0.547 nan 8.230 nan 0.000 0.420 1037 S N 2.459 118.137 115.700 -0.037 0.000 2.590 1037 S HA 0.456 4.926 4.470 0.000 0.000 0.282 1037 S C -0.182 174.512 174.600 0.156 0.000 1.136 1037 S CA -0.628 57.599 58.200 0.045 0.000 1.030 1037 S CB 0.570 63.773 63.200 0.004 0.000 1.195 1037 S HN 0.718 nan 8.310 nan 0.000 0.506 1038 E N 0.560 120.857 120.200 0.161 0.000 2.342 1038 E HA 0.247 4.597 4.350 0.000 0.000 0.257 1038 E C -0.467 176.190 176.600 0.095 0.000 1.150 1038 E CA -0.265 56.256 56.400 0.202 0.000 0.926 1038 E CB 0.311 30.114 29.700 0.173 0.000 1.074 1038 E HN 0.384 nan 8.360 nan 0.000 0.449 1039 K N 1.943 122.395 120.400 0.087 0.000 3.035 1039 K HA -0.278 4.042 4.320 0.000 0.000 0.262 1039 K C -0.718 175.911 176.600 0.048 0.000 1.024 1039 K CA 0.525 56.847 56.287 0.058 0.000 0.748 1039 K CB -1.415 31.116 32.500 0.051 0.000 1.247 1039 K HN 0.657 nan 8.250 nan 0.000 0.482 1040 N N -1.486 117.236 118.700 0.038 0.000 2.721 1040 N HA -0.186 4.554 4.740 0.000 0.000 0.249 1040 N C -0.564 175.032 175.510 0.144 0.000 1.072 1040 N CA 1.327 54.452 53.050 0.124 0.000 0.710 1040 N CB -0.866 37.718 38.487 0.162 0.000 0.993 1040 N HN 0.123 nan 8.380 nan 0.000 0.547 1041 V N 1.088 121.034 119.914 0.054 0.000 2.394 1041 V HA 0.429 4.549 4.120 0.000 0.000 0.282 1041 V C 0.792 176.878 176.094 -0.013 0.000 1.031 1041 V CA -0.859 61.465 62.300 0.039 0.000 0.881 1041 V CB 1.876 33.709 31.823 0.017 0.000 0.982 1041 V HN 0.127 nan 8.190 nan 0.000 0.451 1042 V N 3.091 122.999 119.914 -0.011 0.000 2.612 1042 V HA 0.797 4.917 4.120 0.000 0.000 0.301 1042 V C -0.476 175.589 176.094 -0.048 0.000 1.046 1042 V CA -0.953 61.302 62.300 -0.075 0.000 0.946 1042 V CB 1.643 33.401 31.823 -0.108 0.000 1.003 1042 V HN 0.759 nan 8.190 nan 0.000 0.459 1043 K N 3.519 123.881 120.400 -0.063 0.000 2.397 1043 K HA 0.674 4.994 4.320 0.000 0.000 0.253 1043 K C -0.857 175.708 176.600 -0.057 0.000 0.932 1043 K CA -0.453 55.802 56.287 -0.053 0.000 0.795 1043 K CB 2.083 34.551 32.500 -0.054 0.000 1.159 1043 K HN 0.761 nan 8.250 nan 0.000 0.424 1044 I N 3.366 123.904 120.570 -0.053 0.000 2.529 1044 I HA 0.219 4.389 4.170 0.000 0.000 0.284 1044 I C 0.358 176.454 176.117 -0.035 0.000 1.082 1044 I CA -0.179 61.089 61.300 -0.053 0.000 1.406 1044 I CB 0.317 38.278 38.000 -0.065 0.000 1.405 1044 I HN 0.747 nan 8.210 nan 0.000 0.548 1045 C N 3.219 122.502 119.300 -0.027 0.000 3.335 1045 C HA 0.732 5.192 4.460 0.000 0.000 0.356 1045 C C -1.293 173.706 174.990 0.017 0.000 1.570 1045 C CA -0.669 58.300 59.018 -0.082 0.000 1.271 1045 C CB 1.929 29.501 27.740 -0.280 0.000 1.873 1045 C HN 0.755 nan 8.230 nan 0.000 0.439 1046 D N -0.660 119.641 120.400 -0.165 0.000 2.616 1046 D HA 0.445 5.085 4.640 0.000 0.000 0.238 1046 D C -0.411 175.766 176.300 -0.205 0.000 1.354 1046 D CA -0.522 53.418 54.000 -0.099 0.000 0.970 1046 D CB 0.853 41.556 40.800 -0.162 0.000 1.369 1046 D HN 0.488 nan 8.370 nan 0.000 0.585 1047 F N 1.866 121.812 119.950 -0.007 0.000 2.710 1047 F HA 0.225 4.752 4.527 0.000 0.000 0.298 1047 F C 1.991 177.772 175.800 -0.031 0.000 1.137 1047 F CA 0.694 58.683 58.000 -0.018 0.000 1.444 1047 F CB 0.331 39.320 39.000 -0.017 0.000 1.111 1047 F HN 0.650 nan 8.300 nan 0.000 0.580 1048 G N 1.850 110.706 108.800 0.094 0.000 2.353 1048 G HA2 -0.256 3.704 3.960 0.000 0.000 0.294 1048 G HA3 -0.256 3.704 3.960 0.000 0.000 0.294 1048 G C -0.243 174.679 174.900 0.037 0.000 1.077 1048 G CA -0.137 44.979 45.100 0.026 0.000 1.098 1048 G HN 0.279 nan 8.290 nan 0.000 0.511 1065 A N -0.381 122.454 122.820 0.025 0.000 2.194 1065 A HA -0.196 4.124 4.320 0.000 0.000 0.220 1065 A C 1.674 179.289 177.584 0.051 0.000 1.162 1065 A CA 1.171 53.226 52.037 0.030 0.000 0.674 1065 A CB -0.608 18.403 19.000 0.018 0.000 0.789 1065 A HN 0.416 nan 8.150 nan 0.000 0.470 1066 R N -1.323 119.212 120.500 0.058 0.000 2.276 1066 R HA 0.217 4.557 4.340 0.000 0.000 0.196 1066 R C 0.375 176.789 176.300 0.190 0.000 0.961 1066 R CA 0.159 56.309 56.100 0.084 0.000 1.024 1066 R CB -0.677 29.639 30.300 0.027 0.000 0.940 1066 R HN 0.577 nan 8.270 nan 0.000 0.480 1067 L N 1.709 123.025 121.223 0.156 0.000 3.762 1067 L HA -0.185 4.155 4.340 0.000 0.000 0.460 1067 L C -1.231 175.851 176.870 0.354 0.000 1.255 1067 L CA -0.381 54.568 54.840 0.181 0.000 0.783 1067 L CB -0.895 41.245 42.059 0.135 0.000 1.600 1067 L HN 0.090 nan 8.230 nan 0.000 0.862 1068 P HA -0.212 nan 4.420 nan 0.000 0.220 1068 P C 1.582 179.133 177.300 0.417 0.000 1.144 1068 P CA 1.005 64.326 63.100 0.369 0.000 0.800 1068 P CB 0.314 32.127 31.700 0.189 0.000 0.772 1069 L N 0.150 121.517 121.223 0.240 0.000 2.265 1069 L HA -0.085 4.255 4.340 0.000 0.000 0.215 1069 L C 2.291 179.260 176.870 0.165 0.000 1.117 1069 L CA 1.742 56.669 54.840 0.145 0.000 0.782 1069 L CB -0.873 41.204 42.059 0.030 0.000 0.914 1069 L HN -0.131 nan 8.230 nan 0.000 0.441 1070 K N -1.904 118.587 120.400 0.151 0.000 2.439 1070 K HA -0.128 4.192 4.320 0.000 0.000 0.197 1070 K C 1.359 177.959 176.600 -0.001 0.000 1.041 1070 K CA 0.757 57.030 56.287 -0.023 0.000 0.970 1070 K CB -0.071 32.224 32.500 -0.342 0.000 0.773 1070 K HN 0.448 nan 8.250 nan 0.000 0.479 1071 W N 0.390 121.864 121.300 0.290 0.000 3.103 1071 W HA 0.258 4.918 4.660 0.000 0.000 0.325 1071 W C 0.268 177.024 176.519 0.395 0.000 1.170 1071 W CA -0.415 57.151 57.345 0.369 0.000 1.712 1071 W CB 0.252 29.892 29.460 0.300 0.000 1.068 1071 W HN -0.033 nan 8.180 nan 0.000 0.592 1072 M N 0.819 120.656 119.600 0.395 0.000 2.211 1072 M HA 0.345 4.825 4.480 0.000 0.000 0.356 1072 M C 0.651 176.787 176.300 -0.272 0.000 1.216 1072 M CA -0.112 55.261 55.300 0.122 0.000 1.134 1072 M CB 1.130 33.745 32.600 0.026 0.000 1.564 1072 M HN -0.263 nan 8.290 nan 0.000 0.463 1073 A N 4.942 127.443 122.820 -0.532 0.000 2.366 1073 A HA 0.322 4.642 4.320 0.000 0.000 0.249 1073 A C -1.876 175.226 177.584 -0.804 0.000 1.084 1073 A CA -1.282 50.028 52.037 -1.212 0.000 0.794 1073 A CB -0.312 18.321 19.000 -0.612 0.000 1.034 1073 A HN 0.615 nan 8.150 nan 0.000 0.491 1074 P HA -0.235 nan 4.420 nan 0.000 0.214 1074 P C 1.384 178.575 177.300 -0.181 0.000 1.163 1074 P CA 1.794 64.650 63.100 -0.408 0.000 0.889 1074 P CB 0.028 31.564 31.700 -0.274 0.000 0.790 1075 E N -0.820 119.278 120.200 -0.171 0.000 2.209 1075 E HA -0.155 4.195 4.350 0.000 0.000 0.196 1075 E C 1.333 177.842 176.600 -0.152 0.000 0.993 1075 E CA 1.705 58.054 56.400 -0.084 0.000 0.819 1075 E CB -1.645 28.010 29.700 -0.076 0.000 0.745 1075 E HN 0.205 nan 8.360 nan 0.000 0.477 1076 T N 1.641 116.029 114.554 -0.277 0.000 2.896 1076 T HA 0.077 4.427 4.350 0.000 0.000 0.263 1076 T C 2.126 176.627 174.700 -0.331 0.000 1.050 1076 T CA 0.958 62.825 62.100 -0.389 0.000 1.140 1076 T CB -0.117 68.434 68.868 -0.528 0.000 0.877 1076 T HN 0.128 nan 8.240 nan 0.000 0.457 1077 I N 0.303 120.655 120.570 -0.363 0.000 2.113 1077 I HA -0.122 4.048 4.170 0.000 0.000 0.238 1077 I C 1.944 177.814 176.117 -0.411 0.000 1.070 1077 I CA 1.602 62.634 61.300 -0.446 0.000 1.332 1077 I CB -0.352 37.218 38.000 -0.716 0.000 1.044 1077 I HN 0.163 nan 8.210 nan 0.000 0.402 1078 F N 0.460 120.330 119.950 -0.134 0.000 2.367 1078 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 1078 F C 1.784 177.533 175.800 -0.085 0.000 1.094 1078 F CA 0.928 58.868 58.000 -0.101 0.000 1.409 1078 F CB -0.279 38.657 39.000 -0.107 0.000 1.064 1078 F HN 0.120 nan 8.300 nan 0.000 0.528 1079 D N -0.797 119.636 120.400 0.055 0.000 2.469 1079 D HA 0.127 4.767 4.640 0.000 0.000 0.213 1079 D C 0.535 176.818 176.300 -0.027 0.000 1.135 1079 D CA 0.031 54.041 54.000 0.016 0.000 0.834 1079 D CB 0.201 41.007 40.800 0.009 0.000 1.009 1079 D HN 0.102 nan 8.370 nan 0.000 0.507 1080 R N 0.326 120.774 120.500 -0.085 0.000 3.770 1080 R HA -0.142 4.198 4.340 0.000 0.000 0.305 1080 R C 0.137 176.373 176.300 -0.106 0.000 1.184 1080 R CA 0.458 56.499 56.100 -0.099 0.000 0.823 1080 R CB -2.400 27.905 30.300 0.008 0.000 1.285 1080 R HN 0.216 nan 8.270 nan 0.000 0.499 1081 V N -1.798 118.015 119.914 -0.167 0.000 2.407 1081 V HA 0.558 4.678 4.120 0.000 0.000 0.278 1081 V C -0.181 175.794 176.094 -0.198 0.000 1.037 1081 V CA -0.675 61.572 62.300 -0.088 0.000 0.900 1081 V CB 0.969 32.769 31.823 -0.037 0.000 0.983 1081 V HN 0.117 nan 8.190 nan 0.000 0.459 1082 Y N 3.776 124.096 120.300 0.034 0.000 2.335 1082 Y HA 0.755 5.305 4.550 0.000 0.000 0.338 1082 Y C 0.811 176.748 175.900 0.062 0.000 0.977 1082 Y CA -0.007 58.126 58.100 0.055 0.000 1.114 1082 Y CB 2.185 40.678 38.460 0.055 0.000 1.182 1082 Y HN 1.023 nan 8.280 nan 0.000 0.463 1083 T N -0.810 113.871 114.554 0.212 0.000 2.816 1083 T HA 0.270 4.620 4.350 0.000 0.000 0.299 1083 T C 0.288 175.104 174.700 0.194 0.000 1.230 1083 T CA -0.758 61.441 62.100 0.165 0.000 1.007 1083 T CB 1.209 70.142 68.868 0.107 0.000 1.289 1083 T HN 0.408 nan 8.240 nan 0.000 0.508 1084 I N 0.945 121.619 120.570 0.174 0.000 2.423 1084 I HA -0.095 4.076 4.170 0.000 0.000 0.254 1084 I C 2.164 178.402 176.117 0.200 0.000 1.151 1084 I CA 1.698 63.134 61.300 0.226 0.000 1.421 1084 I CB -0.564 37.553 38.000 0.196 0.000 1.079 1084 I HN 0.715 nan 8.210 nan 0.000 0.431 1085 Q N -0.560 119.319 119.800 0.132 0.000 2.311 1085 Q HA -0.038 4.302 4.340 0.000 0.000 0.203 1085 Q C 2.353 178.461 176.000 0.180 0.000 0.954 1085 Q CA 1.293 57.155 55.803 0.099 0.000 0.885 1085 Q CB -0.329 28.453 28.738 0.072 0.000 0.963 1085 Q HN 0.662 nan 8.270 nan 0.000 0.471 1086 S N -0.255 115.566 115.700 0.202 0.000 2.446 1086 S HA -0.069 4.401 4.470 0.000 0.000 0.225 1086 S C 1.236 176.062 174.600 0.377 0.000 1.016 1086 S CA 0.761 59.104 58.200 0.238 0.000 0.943 1086 S CB -0.046 63.225 63.200 0.118 0.000 0.786 1086 S HN 0.127 nan 8.310 nan 0.000 0.508 1087 D N 1.749 122.376 120.400 0.379 0.000 2.144 1087 D HA -0.003 4.637 4.640 0.000 0.000 0.200 1087 D C 1.971 178.597 176.300 0.544 0.000 0.978 1087 D CA 0.719 55.010 54.000 0.485 0.000 0.833 1087 D CB -0.385 40.723 40.800 0.513 0.000 0.961 1087 D HN 0.301 nan 8.370 nan 0.000 0.470 1088 V N 0.723 120.811 119.914 0.290 0.000 2.427 1088 V HA -0.182 3.938 4.120 0.000 0.000 0.248 1088 V C 2.109 178.409 176.094 0.344 0.000 1.051 1088 V CA 1.117 63.445 62.300 0.046 0.000 1.048 1088 V CB -0.420 31.230 31.823 -0.287 0.000 0.666 1088 V HN 0.423 nan 8.190 nan 0.000 0.456 1089 W N 1.079 122.537 121.300 0.263 0.000 2.355 1089 W HA -0.193 4.467 4.660 -0.000 0.000 0.309 1089 W C 2.436 179.251 176.519 0.493 0.000 1.206 1089 W CA 2.008 59.584 57.345 0.384 0.000 1.284 1089 W CB -0.548 29.101 29.460 0.315 0.000 1.145 1089 W HN 0.319 nan 8.180 nan 0.000 0.502 1090 S N 0.834 116.994 115.700 0.766 0.000 2.382 1090 S HA -0.229 4.241 4.470 0.000 0.000 0.228 1090 S C 1.532 176.497 174.600 0.610 0.000 1.027 1090 S CA 1.538 60.171 58.200 0.721 0.000 0.991 1090 S CB -1.012 62.578 63.200 0.650 0.000 0.823 1090 S HN 0.317 nan 8.310 nan 0.000 0.469 1091 F N 2.632 122.827 119.950 0.409 0.000 2.202 1091 F HA -0.025 4.502 4.527 0.000 0.000 0.301 1091 F C 2.165 178.106 175.800 0.236 0.000 1.082 1091 F CA 1.040 59.245 58.000 0.342 0.000 1.313 1091 F CB -0.882 38.360 39.000 0.402 0.000 1.024 1091 F HN 0.208 nan 8.300 nan 0.000 0.495 1092 G N -0.296 108.582 108.800 0.129 0.000 2.402 1092 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 1092 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 1092 G C 1.716 176.707 174.900 0.152 0.000 1.162 1092 G CA 1.088 46.046 45.100 -0.236 0.000 0.777 1092 G HN 0.320 nan 8.290 nan 0.000 0.539 1093 V N 0.890 121.093 119.914 0.482 0.000 2.427 1093 V HA -0.065 4.055 4.120 0.000 0.000 0.248 1093 V C 2.641 178.981 176.094 0.410 0.000 1.051 1093 V CA 1.209 63.767 62.300 0.430 0.000 1.048 1093 V CB -0.397 31.515 31.823 0.148 0.000 0.666 1093 V HN 0.366 nan 8.190 nan 0.000 0.456 1094 L N -0.554 120.879 121.223 0.351 0.000 2.046 1094 L HA -0.174 4.166 4.340 0.000 0.000 0.208 1094 L C 2.358 179.304 176.870 0.126 0.000 1.077 1094 L CA 1.726 56.723 54.840 0.262 0.000 0.747 1094 L CB -0.141 42.012 42.059 0.156 0.000 0.896 1094 L HN 0.302 nan 8.230 nan 0.000 0.432 1095 L N -1.704 119.498 121.223 -0.034 0.000 2.046 1095 L HA -0.268 4.072 4.340 0.000 0.000 0.208 1095 L C 2.343 179.372 176.870 0.265 0.000 1.077 1095 L CA 1.649 56.516 54.840 0.044 0.000 0.747 1095 L CB -0.689 41.286 42.059 -0.140 0.000 0.896 1095 L HN 0.465 nan 8.230 nan 0.000 0.432 1096 W N 1.420 122.790 121.300 0.116 0.000 2.358 1096 W HA -0.198 4.462 4.660 0.000 0.000 0.303 1096 W C 2.439 179.046 176.519 0.146 0.000 1.208 1096 W CA 1.676 59.121 57.345 0.168 0.000 1.274 1096 W CB 0.034 29.620 29.460 0.211 0.000 1.138 1096 W HN 0.092 nan 8.180 nan 0.000 0.515 1097 E N 0.018 120.451 120.200 0.389 0.000 2.051 1097 E HA -0.253 4.097 4.350 0.000 0.000 0.192 1097 E C 2.143 178.750 176.600 0.012 0.000 0.991 1097 E CA 1.843 58.382 56.400 0.231 0.000 0.799 1097 E CB -0.509 29.401 29.700 0.350 0.000 0.748 1097 E HN 0.353 nan 8.360 nan 0.000 0.449 1098 I N 0.129 120.717 120.570 0.030 0.000 2.179 1098 I HA -0.245 3.925 4.170 0.000 0.000 0.242 1098 I C 1.499 177.415 176.117 -0.336 0.000 1.088 1098 I CA 1.168 62.393 61.300 -0.125 0.000 1.357 1098 I CB -0.110 37.821 38.000 -0.115 0.000 1.051 1098 I HN 0.038 nan 8.210 nan 0.000 0.409 1099 F N 0.334 120.201 119.950 -0.137 0.000 2.693 1099 F HA 0.007 4.533 4.527 -0.000 0.000 0.303 1099 F C 1.957 177.614 175.800 -0.238 0.000 1.143 1099 F CA 0.251 58.149 58.000 -0.171 0.000 1.389 1099 F CB -0.166 38.756 39.000 -0.130 0.000 1.060 1099 F HN 0.070 nan 8.300 nan 0.000 0.535 1100 S N -1.355 114.193 115.700 -0.253 0.000 2.666 1100 S HA 0.212 4.682 4.470 0.000 0.000 0.239 1100 S C 0.460 174.963 174.600 -0.162 0.000 1.031 1100 S CA -0.218 57.789 58.200 -0.321 0.000 1.015 1100 S CB -0.278 62.362 63.200 -0.934 0.000 0.981 1100 S HN 0.197 nan 8.310 nan 0.000 0.547 1101 L N 1.452 122.520 121.223 -0.258 0.000 3.664 1101 L HA -0.194 4.146 4.340 0.000 0.000 0.560 1101 L C 1.091 177.855 176.870 -0.177 0.000 1.285 1101 L CA 0.321 54.972 54.840 -0.314 0.000 0.864 1101 L CB -1.936 39.800 42.059 -0.539 0.000 1.512 1101 L HN 0.804 nan 8.230 nan 0.000 0.853 1102 G N -0.729 108.009 108.800 -0.102 0.000 2.160 1102 G HA2 -0.120 3.840 3.960 0.000 0.000 0.251 1102 G HA3 -0.120 3.840 3.960 0.000 0.000 0.251 1102 G C 0.570 175.495 174.900 0.041 0.000 1.008 1102 G CA 0.458 45.553 45.100 -0.009 0.000 0.724 1102 G HN 1.399 nan 8.290 nan 0.000 0.514 1103 A N -0.393 122.435 122.820 0.014 0.000 2.327 1103 A HA 0.740 5.060 4.320 0.000 0.000 0.255 1103 A C 0.998 178.763 177.584 0.303 0.000 1.099 1103 A CA 0.930 53.029 52.037 0.105 0.000 0.801 1103 A CB 0.640 19.644 19.000 0.006 0.000 1.062 1103 A HN 1.528 nan 8.150 nan 0.000 0.496 1104 S N 0.922 116.801 115.700 0.298 0.000 2.452 1104 S HA 0.495 4.965 4.470 0.000 0.000 0.284 1104 S C -2.542 172.166 174.600 0.180 0.000 1.171 1104 S CA -1.516 56.835 58.200 0.251 0.000 1.064 1104 S CB 0.024 63.314 63.200 0.150 0.000 0.967 1104 S HN 0.436 nan 8.310 nan 0.000 0.484 1105 P HA 0.035 nan 4.420 nan 0.000 0.264 1105 P C -0.936 176.025 177.300 -0.565 0.000 1.183 1105 P CA 0.475 63.161 63.100 -0.690 0.000 0.763 1105 P CB -0.130 31.086 31.700 -0.808 0.000 0.807 1106 Y N 0.312 120.206 120.300 -0.676 0.000 3.018 1106 Y HA -0.160 4.390 4.550 0.000 0.000 0.181 1106 Y C -1.736 174.025 175.900 -0.232 0.000 1.542 1106 Y CA -0.480 57.380 58.100 -0.400 0.000 0.975 1106 Y CB -2.703 35.542 38.460 -0.359 0.000 1.379 1106 Y HN 0.451 nan 8.280 nan 0.000 0.423 1107 P HA 0.116 nan 4.420 nan 0.000 0.258 1107 P C 1.165 178.477 177.300 0.021 0.000 1.172 1107 P CA 2.129 65.246 63.100 0.028 0.000 0.762 1107 P CB 0.520 32.279 31.700 0.098 0.000 0.764 1108 G N 1.890 110.697 108.800 0.011 0.000 2.205 1108 G HA2 -0.282 3.678 3.960 0.000 0.000 0.269 1108 G HA3 -0.282 3.678 3.960 0.000 0.000 0.269 1108 G C 0.292 175.183 174.900 -0.014 0.000 0.977 1108 G CA 0.181 45.282 45.100 0.002 0.000 0.652 1108 G HN 0.537 nan 8.290 nan 0.000 0.539 1109 V N 1.285 121.185 119.914 -0.024 0.000 2.530 1109 V HA 0.270 4.391 4.120 0.000 0.000 0.282 1109 V C 0.955 176.973 176.094 -0.126 0.000 1.048 1109 V CA -0.338 61.935 62.300 -0.044 0.000 0.997 1109 V CB 1.421 33.241 31.823 -0.005 0.000 0.987 1109 V HN 0.314 nan 8.190 nan 0.000 0.477 1110 K N 4.800 125.141 120.400 -0.097 0.000 2.368 1110 K HA 0.298 4.618 4.320 0.000 0.000 0.282 1110 K C -0.423 176.043 176.600 -0.224 0.000 1.035 1110 K CA -0.432 55.782 56.287 -0.122 0.000 0.973 1110 K CB 0.674 33.139 32.500 -0.058 0.000 0.957 1110 K HN 0.417 nan 8.250 nan 0.000 0.474 1111 I N 5.178 125.564 120.570 -0.306 0.000 2.191 1111 I HA 0.008 4.178 4.170 0.000 0.000 0.289 1111 I C 0.313 176.327 176.117 -0.172 0.000 1.141 1111 I CA -0.251 60.773 61.300 -0.461 0.000 1.430 1111 I CB -1.478 36.209 38.000 -0.521 0.000 1.497 1111 I HN 0.661 nan 8.210 nan 0.000 0.636 1112 D N 2.606 122.975 120.400 -0.051 0.000 2.624 1112 D HA 0.212 4.852 4.640 0.000 0.000 0.257 1112 D C 0.816 177.154 176.300 0.062 0.000 1.167 1112 D CA -0.461 53.541 54.000 0.004 0.000 1.086 1112 D CB 0.848 41.649 40.800 0.002 0.000 1.210 1112 D HN -0.083 nan 8.370 nan 0.000 0.631 1113 E N -0.193 120.035 120.200 0.046 0.000 2.106 1113 E HA -0.169 4.181 4.350 0.000 0.000 0.192 1113 E C 1.582 178.223 176.600 0.068 0.000 0.984 1113 E CA 0.820 57.255 56.400 0.059 0.000 0.806 1113 E CB -0.160 29.569 29.700 0.048 0.000 0.750 1113 E HN 0.673 nan 8.360 nan 0.000 0.458 1114 E N -0.241 119.993 120.200 0.057 0.000 2.153 1114 E HA -0.182 4.168 4.350 0.000 0.000 0.194 1114 E C 1.915 178.538 176.600 0.039 0.000 0.988 1114 E CA 0.546 56.970 56.400 0.040 0.000 0.811 1114 E CB -0.149 29.571 29.700 0.032 0.000 0.746 1114 E HN 0.167 nan 8.360 nan 0.000 0.466 1115 F N 0.892 120.792 119.950 -0.084 0.000 2.075 1115 F HA -0.256 4.270 4.527 -0.000 0.000 0.297 1115 F C 2.263 177.980 175.800 -0.138 0.000 1.113 1115 F CA 1.653 59.566 58.000 -0.147 0.000 1.218 1115 F CB -0.625 38.249 39.000 -0.211 0.000 0.984 1115 F HN 0.112 nan 8.300 nan 0.000 0.472 1116 C N 0.854 120.067 119.300 -0.144 0.000 2.425 1116 C HA -0.117 4.343 4.460 0.000 0.000 0.277 1116 C C 2.840 177.847 174.990 0.028 0.000 1.280 1116 C CA 1.221 60.118 59.018 -0.200 0.000 1.744 1116 C CB -1.485 26.175 27.740 -0.134 0.000 1.989 1116 C HN 0.534 nan 8.230 nan 0.000 0.491 1117 R N 0.919 121.446 120.500 0.044 0.000 2.062 1117 R HA -0.087 4.254 4.340 0.000 0.000 0.231 1117 R C 2.390 178.649 176.300 -0.068 0.000 1.136 1117 R CA 1.373 57.486 56.100 0.022 0.000 0.948 1117 R CB -0.200 30.101 30.300 0.002 0.000 0.845 1117 R HN 0.492 nan 8.270 nan 0.000 0.430 1118 R N 0.120 120.547 120.500 -0.122 0.000 2.189 1118 R HA -0.088 4.252 4.340 0.000 0.000 0.218 1118 R C 2.203 178.386 176.300 -0.194 0.000 1.074 1118 R CA 0.722 56.739 56.100 -0.137 0.000 0.991 1118 R CB -0.255 29.973 30.300 -0.120 0.000 0.883 1118 R HN 0.192 nan 8.270 nan 0.000 0.457 1119 L N 1.389 122.413 121.223 -0.331 0.000 2.056 1119 L HA -0.110 4.230 4.340 0.000 0.000 0.207 1119 L C 2.073 178.859 176.870 -0.140 0.000 1.078 1119 L CA 1.804 56.436 54.840 -0.347 0.000 0.749 1119 L CB -0.203 41.467 42.059 -0.647 0.000 0.901 1119 L HN -0.061 nan 8.230 nan 0.000 0.433 1120 K N -0.696 119.659 120.400 -0.074 0.000 2.288 1120 K HA -0.107 4.213 4.320 0.000 0.000 0.201 1120 K C 1.692 178.255 176.600 -0.061 0.000 1.048 1120 K CA 1.042 57.309 56.287 -0.033 0.000 0.956 1120 K CB 0.081 32.562 32.500 -0.032 0.000 0.746 1120 K HN 0.429 nan 8.250 nan 0.000 0.461 1121 E N -1.269 118.889 120.200 -0.071 0.000 2.435 1121 E HA 0.015 4.365 4.350 0.000 0.000 0.195 1121 E C 0.644 177.219 176.600 -0.043 0.000 1.029 1121 E CA 0.507 56.870 56.400 -0.061 0.000 0.865 1121 E CB 0.541 30.204 29.700 -0.062 0.000 0.833 1121 E HN 0.551 nan 8.360 nan 0.000 0.510 1122 G N 0.973 109.753 108.800 -0.034 0.000 2.205 1122 G HA2 -0.188 3.772 3.960 0.000 0.000 0.180 1122 G HA3 -0.188 3.772 3.960 0.000 0.000 0.180 1122 G C 0.366 175.263 174.900 -0.006 0.000 1.004 1122 G CA -0.110 44.984 45.100 -0.011 0.000 0.670 1122 G HN 0.169 nan 8.290 nan 0.000 0.496 1123 T N 3.071 117.603 114.554 -0.038 0.000 2.853 1123 T HA 0.546 4.896 4.350 0.000 0.000 0.298 1123 T C 0.393 175.077 174.700 -0.026 0.000 0.978 1123 T CA 0.255 62.335 62.100 -0.034 0.000 1.152 1123 T CB 0.970 69.795 68.868 -0.071 0.000 0.914 1123 T HN 0.315 nan 8.240 nan 0.000 0.539 1124 R N 2.380 122.887 120.500 0.012 0.000 2.837 1124 R HA 0.460 4.800 4.340 0.000 0.000 0.271 1124 R C -0.017 176.286 176.300 0.004 0.000 0.993 1124 R CA -0.975 55.110 56.100 -0.025 0.000 0.931 1124 R CB 1.465 31.816 30.300 0.086 0.000 1.206 1124 R HN 0.588 nan 8.270 nan 0.000 0.474 1125 M N 1.757 121.251 119.600 -0.176 0.000 2.245 1125 M HA 0.188 4.668 4.480 0.000 0.000 0.330 1125 M C 0.866 177.289 176.300 0.205 0.000 1.098 1125 M CA 0.596 55.801 55.300 -0.159 0.000 1.172 1125 M CB 0.437 32.616 32.600 -0.700 0.000 1.467 1125 M HN 0.141 nan 8.290 nan 0.000 0.454 1126 R N 0.756 121.361 120.500 0.175 0.000 2.583 1126 R HA 0.499 4.839 4.340 0.000 0.000 0.268 1126 R C -0.180 176.198 176.300 0.131 0.000 1.101 1126 R CA -0.637 55.559 56.100 0.159 0.000 1.180 1126 R CB 0.424 30.763 30.300 0.064 0.000 1.128 1126 R HN 0.778 nan 8.270 nan 0.000 0.568 1127 A N 3.157 125.694 122.820 -0.472 0.000 2.520 1127 A HA 0.198 4.518 4.320 0.000 0.000 0.245 1127 A C -1.776 175.688 177.584 -0.200 0.000 1.072 1127 A CA -1.010 50.602 52.037 -0.708 0.000 0.761 1127 A CB -0.397 17.928 19.000 -1.125 0.000 1.004 1127 A HN 0.451 nan 8.150 nan 0.000 0.499 1128 P HA 0.130 nan 4.420 nan 0.000 0.274 1128 P C -0.240 176.855 177.300 -0.342 0.000 1.256 1128 P CA -0.345 62.542 63.100 -0.354 0.000 0.795 1128 P CB 0.682 31.881 31.700 -0.835 0.000 1.038 1129 D N -0.017 120.110 120.400 -0.456 0.000 2.123 1129 D HA -0.168 4.472 4.640 0.000 0.000 0.196 1129 D C 1.215 177.076 176.300 -0.731 0.000 0.992 1129 D CA 2.004 55.604 54.000 -0.668 0.000 0.833 1129 D CB -0.538 39.639 40.800 -1.040 0.000 0.954 1129 D HN 0.524 nan 8.370 nan 0.000 0.455 1130 Y N -0.115 120.068 120.300 -0.195 0.000 2.524 1130 Y HA 0.219 4.769 4.550 0.000 0.000 0.266 1130 Y C 1.233 177.183 175.900 0.084 0.000 1.180 1130 Y CA -0.344 57.672 58.100 -0.140 0.000 1.244 1130 Y CB -0.001 38.164 38.460 -0.492 0.000 1.125 1130 Y HN -0.251 nan 8.280 nan 0.000 0.524 1131 T N 0.948 115.545 114.554 0.073 0.000 2.766 1131 T HA 0.290 4.640 4.350 0.000 0.000 0.295 1131 T C 0.570 175.223 174.700 -0.080 0.000 1.024 1131 T CA -0.051 62.009 62.100 -0.067 0.000 1.018 1131 T CB 0.549 69.318 68.868 -0.166 0.000 1.002 1131 T HN 0.386 nan 8.240 nan 0.000 0.532 1132 T N 0.881 115.322 114.554 -0.189 0.000 2.942 1132 T HA 0.514 4.864 4.350 0.000 0.000 0.289 1132 T C -2.089 172.569 174.700 -0.070 0.000 1.044 1132 T CA -1.774 60.274 62.100 -0.086 0.000 1.023 1132 T CB 1.286 70.106 68.868 -0.080 0.000 1.123 1132 T HN 0.264 nan 8.240 nan 0.000 0.512 1133 P HA -0.074 nan 4.420 nan 0.000 0.215 1133 P C 1.099 178.415 177.300 0.027 0.000 1.153 1133 P CA 1.118 64.234 63.100 0.026 0.000 0.853 1133 P CB 0.086 31.802 31.700 0.027 0.000 0.788 1134 E N -1.415 118.781 120.200 -0.007 0.000 2.072 1134 E HA -0.103 4.247 4.350 0.000 0.000 0.191 1134 E C 1.993 178.572 176.600 -0.036 0.000 0.985 1134 E CA 1.117 57.521 56.400 0.007 0.000 0.801 1134 E CB -0.833 28.875 29.700 0.013 0.000 0.750 1134 E HN 0.140 nan 8.360 nan 0.000 0.452 1135 M N -0.516 118.992 119.600 -0.153 0.000 2.213 1135 M HA -0.121 4.359 4.480 0.000 0.000 0.263 1135 M C 2.006 178.188 176.300 -0.197 0.000 1.062 1135 M CA 1.240 56.373 55.300 -0.278 0.000 1.105 1135 M CB -0.614 31.552 32.600 -0.722 0.000 1.385 1135 M HN 0.209 nan 8.290 nan 0.000 0.417 1136 Y N 1.193 121.352 120.300 -0.235 0.000 2.263 1136 Y HA -0.221 4.329 4.550 -0.000 0.000 0.292 1136 Y C 2.514 178.320 175.900 -0.157 0.000 1.130 1136 Y CA 1.815 59.812 58.100 -0.172 0.000 1.179 1136 Y CB -0.414 37.988 38.460 -0.097 0.000 0.998 1136 Y HN 0.249 nan 8.280 nan 0.000 0.532 1137 Q N -0.253 119.421 119.800 -0.209 0.000 2.119 1137 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 1137 Q C 2.022 177.858 176.000 -0.275 0.000 0.972 1137 Q CA 2.384 58.034 55.803 -0.255 0.000 0.847 1137 Q CB -0.639 28.043 28.738 -0.094 0.000 0.903 1137 Q HN 0.404 nan 8.270 nan 0.000 0.433 1138 T N 0.313 114.748 114.554 -0.199 0.000 2.821 1138 T HA -0.083 4.267 4.350 0.000 0.000 0.267 1138 T C 1.688 176.171 174.700 -0.361 0.000 1.046 1138 T CA 1.445 63.444 62.100 -0.168 0.000 1.139 1138 T CB -0.154 68.719 68.868 0.008 0.000 0.871 1138 T HN 0.294 nan 8.240 nan 0.000 0.454 1139 M N 0.473 119.743 119.600 -0.549 0.000 2.086 1139 M HA -0.010 4.470 4.480 0.000 0.000 0.261 1139 M C 2.137 177.657 176.300 -1.299 0.000 1.067 1139 M CA 1.573 56.240 55.300 -1.055 0.000 1.116 1139 M CB -0.528 31.444 32.600 -1.046 0.000 1.348 1139 M HN 0.194 nan 8.290 nan 0.000 0.407 1140 L N -0.276 120.450 121.223 -0.830 0.000 2.131 1140 L HA -0.241 4.099 4.340 0.000 0.000 0.210 1140 L C 1.901 178.608 176.870 -0.273 0.000 1.092 1140 L CA 0.891 55.459 54.840 -0.453 0.000 0.759 1140 L CB -0.854 40.968 42.059 -0.394 0.000 0.903 1140 L HN 0.305 nan 8.230 nan 0.000 0.435 1141 D N -0.436 119.798 120.400 -0.277 0.000 2.144 1141 D HA -0.141 4.499 4.640 0.000 0.000 0.200 1141 D C 2.224 178.462 176.300 -0.104 0.000 0.978 1141 D CA 1.221 55.145 54.000 -0.127 0.000 0.833 1141 D CB -0.260 40.460 40.800 -0.133 0.000 0.961 1141 D HN 0.370 nan 8.370 nan 0.000 0.470 1142 C N 0.251 119.386 119.300 -0.274 0.000 2.432 1142 C HA -0.086 4.374 4.460 0.000 0.000 0.282 1142 C C 1.535 176.465 174.990 -0.101 0.000 1.388 1142 C CA -0.250 58.645 59.018 -0.206 0.000 1.777 1142 C CB -0.927 26.625 27.740 -0.312 0.000 1.882 1142 C HN 0.421 nan 8.230 nan 0.000 0.520 1143 W N 0.577 121.698 121.300 -0.299 0.000 3.269 1143 W HA 0.272 4.932 4.660 0.000 0.000 0.413 1143 W C 0.979 177.538 176.519 0.065 0.000 1.057 1143 W CA -0.720 56.261 57.345 -0.606 0.000 1.953 1143 W CB -1.610 27.304 29.460 -0.910 0.000 1.053 1143 W HN 0.433 nan 8.180 nan 0.000 0.753 1144 H N 0.100 119.334 119.070 0.274 0.000 2.928 1144 H HA 0.076 4.632 4.556 0.000 0.000 0.338 1144 H C 1.529 177.059 175.328 0.337 0.000 1.047 1144 H CA 1.511 57.702 56.048 0.238 0.000 1.435 1144 H CB 1.201 31.037 29.762 0.124 0.000 1.428 1144 H HN 0.233 nan 8.280 nan 0.000 0.590 1145 G N 4.736 113.650 108.800 0.191 0.000 2.442 1145 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 1145 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 1145 G C 0.368 175.453 174.900 0.308 0.000 1.141 1145 G CA 0.330 45.566 45.100 0.226 0.000 0.763 1145 G HN 0.541 nan 8.290 nan 0.000 0.554 1146 E N 0.656 121.195 120.200 0.566 0.000 2.089 1146 E HA 0.224 4.574 4.350 0.000 0.000 0.284 1146 E C -1.487 175.211 176.600 0.162 0.000 1.023 1146 E CA -2.390 54.171 56.400 0.269 0.000 0.819 1146 E CB 1.580 31.378 29.700 0.164 0.000 1.076 1146 E HN 0.040 nan 8.360 nan 0.000 0.396 1147 P HA -0.244 nan 4.420 nan 0.000 0.217 1147 P C 1.390 178.709 177.300 0.031 0.000 1.158 1147 P CA 1.864 65.020 63.100 0.093 0.000 0.887 1147 P CB 0.222 31.959 31.700 0.062 0.000 0.792 1148 S N -1.763 113.934 115.700 -0.005 0.000 2.474 1148 S HA -0.139 4.331 4.470 0.000 0.000 0.235 1148 S C 1.659 176.196 174.600 -0.106 0.000 0.997 1148 S CA 0.832 59.008 58.200 -0.041 0.000 0.949 1148 S CB -0.887 62.294 63.200 -0.032 0.000 0.766 1148 S HN 0.100 nan 8.310 nan 0.000 0.517 1149 Q N 0.730 120.405 119.800 -0.208 0.000 2.360 1149 Q HA 0.300 4.640 4.340 0.000 0.000 0.202 1149 Q C 0.204 176.028 176.000 -0.293 0.000 0.915 1149 Q CA 0.171 55.734 55.803 -0.399 0.000 0.943 1149 Q CB 0.040 28.163 28.738 -1.025 0.000 1.064 1149 Q HN 0.629 nan 8.270 nan 0.000 0.511 1150 R N 1.873 122.301 120.500 -0.120 0.000 2.531 1150 R HA 0.259 4.599 4.340 0.000 0.000 0.273 1150 R C -2.042 174.210 176.300 -0.081 0.000 1.070 1150 R CA -1.475 54.603 56.100 -0.036 0.000 1.112 1150 R CB 0.105 30.435 30.300 0.050 0.000 1.049 1150 R HN -0.000 nan 8.270 nan 0.000 0.508 1151 P HA 0.007 nan 4.420 nan 0.000 0.274 1151 P C -0.515 176.687 177.300 -0.163 0.000 1.246 1151 P CA -0.292 62.743 63.100 -0.108 0.000 0.795 1151 P CB 0.732 32.374 31.700 -0.097 0.000 1.006 1152 T N -2.227 112.247 114.554 -0.133 0.000 2.934 1152 T HA 0.297 4.647 4.350 0.000 0.000 0.283 1152 T C 1.064 175.666 174.700 -0.163 0.000 1.005 1152 T CA -0.429 61.578 62.100 -0.156 0.000 1.041 1152 T CB 0.154 68.997 68.868 -0.042 0.000 1.042 1152 T HN 0.084 nan 8.240 nan 0.000 0.505 1153 F N 0.977 120.895 119.950 -0.053 0.000 2.202 1153 F HA -0.050 4.477 4.527 0.000 0.000 0.301 1153 F C 2.971 178.741 175.800 -0.050 0.000 1.082 1153 F CA 1.272 59.206 58.000 -0.110 0.000 1.313 1153 F CB -0.945 37.967 39.000 -0.146 0.000 1.024 1153 F HN 0.579 nan 8.300 nan 0.000 0.495 1154 S N -0.385 115.401 115.700 0.143 0.000 2.368 1154 S HA -0.194 4.276 4.470 0.000 0.000 0.225 1154 S C 1.905 176.565 174.600 0.099 0.000 1.030 1154 S CA 1.444 59.709 58.200 0.109 0.000 0.999 1154 S CB -0.314 62.934 63.200 0.080 0.000 0.844 1154 S HN 0.473 nan 8.310 nan 0.000 0.459 1155 E N 0.823 121.061 120.200 0.063 0.000 2.150 1155 E HA -0.038 4.312 4.350 0.000 0.000 0.193 1155 E C 1.944 178.611 176.600 0.110 0.000 0.985 1155 E CA 0.698 57.133 56.400 0.059 0.000 0.814 1155 E CB -0.218 29.485 29.700 0.004 0.000 0.752 1155 E HN 0.412 nan 8.360 nan 0.000 0.466 1156 L N 0.391 121.679 121.223 0.108 0.000 2.109 1156 L HA -0.143 4.197 4.340 0.000 0.000 0.207 1156 L C 2.392 179.415 176.870 0.255 0.000 1.086 1156 L CA 0.544 55.494 54.840 0.182 0.000 0.760 1156 L CB -0.259 41.861 42.059 0.102 0.000 0.910 1156 L HN 0.046 nan 8.230 nan 0.000 0.437 1157 V N -0.153 119.901 119.914 0.234 0.000 2.295 1157 V HA -0.303 3.817 4.120 0.000 0.000 0.246 1157 V C 2.461 178.761 176.094 0.343 0.000 1.049 1157 V CA 1.966 64.465 62.300 0.332 0.000 1.024 1157 V CB -0.416 31.546 31.823 0.232 0.000 0.648 1157 V HN 0.476 nan 8.190 nan 0.000 0.447 1158 E N -0.522 119.813 120.200 0.224 0.000 2.051 1158 E HA -0.299 4.051 4.350 0.000 0.000 0.192 1158 E C 2.259 178.944 176.600 0.141 0.000 0.991 1158 E CA 1.714 58.212 56.400 0.163 0.000 0.799 1158 E CB -0.144 29.633 29.700 0.127 0.000 0.748 1158 E HN 0.759 nan 8.360 nan 0.000 0.449 1159 H N 0.400 119.508 119.070 0.064 0.000 2.321 1159 H HA -0.050 4.506 4.556 0.000 0.000 0.300 1159 H C 2.039 177.378 175.328 0.018 0.000 1.087 1159 H CA 1.695 57.763 56.048 0.034 0.000 1.319 1159 H CB -0.260 29.525 29.762 0.038 0.000 1.379 1159 H HN 0.124 nan 8.280 nan 0.000 0.501 1160 L N -0.719 120.494 121.223 -0.015 0.000 2.141 1160 L HA -0.047 4.293 4.340 0.000 0.000 0.209 1160 L C 2.746 179.410 176.870 -0.343 0.000 1.094 1160 L CA 0.988 55.773 54.840 -0.092 0.000 0.763 1160 L CB -0.636 41.567 42.059 0.240 0.000 0.908 1160 L HN 0.468 nan 8.230 nan 0.000 0.437 1161 G N -0.203 108.333 108.800 -0.440 0.000 2.432 1161 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 1161 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 1161 G C 1.322 175.984 174.900 -0.397 0.000 1.135 1161 G CA 0.858 45.485 45.100 -0.788 0.000 0.767 1161 G HN 0.469 nan 8.290 nan 0.000 0.550 1162 N N -0.032 118.527 118.700 -0.235 0.000 2.171 1162 N HA 0.047 4.787 4.740 0.000 0.000 0.184 1162 N C 2.137 177.543 175.510 -0.174 0.000 1.021 1162 N CA 0.364 53.322 53.050 -0.153 0.000 0.854 1162 N CB -0.129 38.315 38.487 -0.072 0.000 0.994 1162 N HN 0.205 nan 8.380 nan 0.000 0.426 1163 L N 0.637 121.710 121.223 -0.250 0.000 2.131 1163 L HA -0.134 4.206 4.340 0.000 0.000 0.210 1163 L C 2.271 179.064 176.870 -0.129 0.000 1.092 1163 L CA 0.517 55.240 54.840 -0.195 0.000 0.759 1163 L CB -0.284 41.623 42.059 -0.252 0.000 0.903 1163 L HN 0.249 nan 8.230 nan 0.000 0.435 1164 L N -0.133 120.979 121.223 -0.185 0.000 2.027 1164 L HA -0.216 4.124 4.340 0.000 0.000 0.206 1164 L C 2.564 179.376 176.870 -0.097 0.000 1.074 1164 L CA 1.722 56.473 54.840 -0.148 0.000 0.745 1164 L CB -0.628 41.267 42.059 -0.272 0.000 0.898 1164 L HN 0.242 nan 8.230 nan 0.000 0.433 1165 Q N -0.855 118.873 119.800 -0.121 0.000 2.084 1165 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 1165 Q C 2.081 178.067 176.000 -0.022 0.000 0.978 1165 Q CA 1.740 57.505 55.803 -0.064 0.000 0.844 1165 Q CB -0.169 28.525 28.738 -0.073 0.000 0.898 1165 Q HN 0.648 nan 8.270 nan 0.000 0.426 1166 A N 0.640 123.442 122.820 -0.030 0.000 1.930 1166 A HA -0.200 4.120 4.320 0.000 0.000 0.217 1166 A C 1.759 179.363 177.584 0.032 0.000 1.175 1166 A CA 1.562 53.598 52.037 -0.002 0.000 0.627 1166 A CB -0.755 18.236 19.000 -0.015 0.000 0.815 1166 A HN 0.550 nan 8.150 nan 0.000 0.443 1167 N N 0.437 119.162 118.700 0.042 0.000 2.120 1167 N HA -0.085 4.655 4.740 0.000 0.000 0.188 1167 N C 1.695 177.298 175.510 0.154 0.000 1.024 1167 N CA 1.818 54.940 53.050 0.120 0.000 0.852 1167 N CB -0.345 38.201 38.487 0.097 0.000 1.003 1167 N HN 0.328 nan 8.380 nan 0.000 0.424 1168 A N -0.186 122.692 122.820 0.097 0.000 1.972 1168 A HA -0.168 4.152 4.320 0.000 0.000 0.219 1168 A C 2.114 179.757 177.584 0.099 0.000 1.169 1168 A CA 1.532 53.633 52.037 0.107 0.000 0.635 1168 A CB -0.769 18.283 19.000 0.086 0.000 0.810 1168 A HN 0.444 nan 8.150 nan 0.000 0.446 1169 Q N -0.594 119.252 119.800 0.077 0.000 2.364 1169 Q HA -0.121 4.219 4.340 0.000 0.000 0.207 1169 Q C 1.899 177.891 176.000 -0.014 0.000 0.970 1169 Q CA 1.408 57.250 55.803 0.066 0.000 0.888 1169 Q CB -0.186 28.578 28.738 0.043 0.000 0.951 1169 Q HN 0.630 nan 8.270 nan 0.000 0.469 1170 Q N -0.361 119.407 119.800 -0.054 0.000 2.302 1170 Q HA 0.012 4.352 4.340 0.000 0.000 0.202 1170 Q C 0.029 175.805 176.000 -0.374 0.000 0.936 1170 Q CA 0.587 56.262 55.803 -0.214 0.000 0.886 1170 Q CB 0.293 28.881 28.738 -0.249 0.000 0.986 1170 Q HN 0.297 nan 8.270 nan 0.000 0.487 1171 D N 0.891 121.142 120.400 -0.249 0.000 2.639 1171 D HA 0.099 4.739 4.640 0.000 0.000 0.233 1171 D C 0.114 176.239 176.300 -0.292 0.000 1.161 1171 D CA -0.114 53.752 54.000 -0.224 0.000 1.003 1171 D CB 0.056 40.871 40.800 0.025 0.000 1.034 1171 D HN 0.015 nan 8.370 nan 0.000 0.514 1172 R N 0.377 120.643 120.500 -0.390 0.000 2.426 1172 R HA 0.023 4.363 4.340 0.000 0.000 0.263 1172 R C 1.293 177.333 176.300 -0.433 0.000 0.961 1172 R CA -0.177 55.501 56.100 -0.704 0.000 1.086 1172 R CB 0.132 30.163 30.300 -0.448 0.000 1.186 1172 R HN 0.346 nan 8.270 nan 0.000 0.537 1173 H N 0.503 119.365 119.070 -0.347 0.000 2.353 1173 H HA -0.133 4.424 4.556 0.000 0.000 0.298 1173 H C 0.974 176.096 175.328 -0.343 0.000 1.103 1173 H CA 1.704 57.553 56.048 -0.332 0.000 1.293 1173 H CB 0.210 29.743 29.762 -0.381 0.000 1.372 1173 H HN 0.210 nan 8.280 nan 0.000 0.501 1174 H N -0.186 118.840 119.070 -0.073 0.000 2.568 1174 H HA 0.147 4.703 4.556 0.000 0.000 0.302 1174 H C -0.001 175.397 175.328 0.116 0.000 1.065 1174 H CA 0.009 56.050 56.048 -0.013 0.000 1.140 1174 H CB -0.350 29.460 29.762 0.080 0.000 1.474 1174 H HN 0.583 nan 8.280 nan 0.000 0.545 1175 H N 0.000 119.075 119.070 0.008 0.000 2.539 1175 H HA 0.000 4.556 4.556 0.000 0.000 0.296 1175 H CA 0.000 56.049 56.048 0.001 0.000 1.023 1175 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 1175 H HN 0.000 nan 8.280 nan 0.000 0.496